Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7716. 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 08-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Tr ansition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- optimisation of sem pm6 optimised cheletropic TS using sem pm6 -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82713 0.70913 -0.00047 C -0.82604 -0.70797 -0.00044 C -2.0653 -1.38655 -0.00032 C -3.27608 -0.70067 -0.00029 C -3.27714 0.69818 -0.00032 C -2.06739 1.38587 -0.0004 C 0.35308 1.56473 -0.00054 C 0.35544 -1.56204 -0.00046 H -2.06815 -2.47682 -0.00029 H -4.21626 -1.24927 -0.00023 H -4.21814 1.24535 -0.0003 H -2.07183 2.47613 -0.00042 H 0.59043 2.09177 -0.91136 H 0.59224 -2.08971 -0.91119 H 0.58992 2.09256 0.90997 H 0.59174 -2.0904 0.91001 S 2.17752 0.00001 0.00055 O 2.82137 -0.0002 1.2683 O 2.82276 -0.00027 -1.26649 Add virtual bond connecting atoms S17 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4171 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4129 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4577 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4129 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4578 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3916 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0788 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0788 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.4035 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0789 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0789 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.4 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4219 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6626 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.8965 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4409 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6596 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9065 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4339 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7659 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8534 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3807 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5739 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2057 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2204 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5731 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2207 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2061 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7648 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8519 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3833 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.7058 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 117.7039 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 103.4418 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 115.1685 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 98.7103 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 98.7141 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.6734 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 117.6715 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 103.5313 calculate D2E/DX2 analytically ! ! A28 A(14,8,16) 115.1376 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 98.7452 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 98.7491 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 81.224 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 110.1342 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 110.1321 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 110.1243 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 110.1221 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 126.0878 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9978 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9978 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0018 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9997 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0017 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.5131 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -107.5715 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0273 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.489 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 72.4263 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9706 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0017 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9996 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9997 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0016 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.5977 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 107.6562 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0273 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.4045 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -72.3417 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9705 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0017 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9981 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9996 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0006 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0018 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9997 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9981 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0291 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -108.283 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 108.3391 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.3179 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 130.3699 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) -13.008 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,8) 121.3756 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,18) 13.0634 calculate D2E/DX2 analytically ! ! D45 D(15,7,17,19) -130.3145 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0291 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 108.294 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -108.3501 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.3252 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -130.3517 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) 13.0042 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) -121.3829 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -13.0598 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) 130.2961 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827125 0.709129 -0.000472 2 6 0 -0.826039 -0.707974 -0.000435 3 6 0 -2.065300 -1.386549 -0.000324 4 6 0 -3.276082 -0.700669 -0.000286 5 6 0 -3.277140 0.698175 -0.000323 6 6 0 -2.067390 1.385869 -0.000396 7 6 0 0.353083 1.564726 -0.000538 8 6 0 0.355437 -1.562044 -0.000456 9 1 0 -2.068151 -2.476819 -0.000289 10 1 0 -4.216258 -1.249266 -0.000231 11 1 0 -4.218142 1.245354 -0.000296 12 1 0 -2.071827 2.476134 -0.000419 13 1 0 0.590426 2.091773 -0.911363 14 1 0 0.592244 -2.089708 -0.911186 15 1 0 0.589920 2.092558 0.909966 16 1 0 0.591738 -2.090400 0.910005 17 16 0 2.177520 0.000009 0.000549 18 8 0 2.821372 -0.000201 1.268295 19 8 0 2.822761 -0.000268 -1.266492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417103 0.000000 3 C 2.434121 1.412881 0.000000 4 C 2.825760 2.450054 1.391555 0.000000 5 C 2.450039 2.825801 2.411354 1.398844 0.000000 6 C 1.412882 2.434159 2.772419 2.411343 1.391552 7 C 1.457716 2.560370 3.815573 4.278183 3.732215 8 C 2.560601 1.457848 2.427090 3.732278 4.278341 9 H 3.419124 2.161401 1.090274 2.147977 3.397387 10 H 3.914273 3.433159 2.155335 1.088526 2.162052 11 H 3.433152 3.914314 3.400241 2.162055 1.088526 12 H 2.161386 3.419142 3.862689 3.397397 2.148003 13 H 2.179651 3.267223 4.470078 4.855685 4.210722 14 H 3.267644 2.179491 2.895970 4.209883 4.855316 15 H 2.179631 3.267530 4.470236 4.855579 4.210354 16 H 3.267951 2.179471 2.895506 4.209515 4.855210 17 S 3.087190 3.085872 4.463638 5.498429 5.499159 18 O 3.927397 3.926095 5.235544 6.267288 6.268091 19 O 3.927813 3.926511 5.236229 6.268152 6.268955 6 7 8 9 10 6 C 0.000000 7 C 2.427072 0.000000 8 C 3.815794 3.126771 0.000000 9 H 3.862688 4.711312 2.590481 0.000000 10 H 3.400231 5.366324 4.582382 2.474116 0.000000 11 H 2.155337 4.582368 5.366480 4.298492 2.494621 12 H 1.090274 2.590531 4.711528 4.952954 4.298510 13 H 2.896920 1.078755 3.772976 5.363779 5.924265 14 H 4.470216 3.773773 1.078859 2.838537 4.965669 15 H 2.896457 1.078757 3.773588 5.364057 5.924153 16 H 4.470373 3.774386 1.078859 2.837775 4.965165 17 S 4.465408 2.403521 2.399999 4.915323 6.514682 18 O 5.237438 3.186124 3.182753 5.625867 7.259308 19 O 5.238125 3.186088 3.182716 5.626508 7.260248 11 12 13 14 15 11 H 0.000000 12 H 2.474164 0.000000 13 H 4.966769 2.839920 0.000000 14 H 5.923865 5.364111 4.181481 0.000000 15 H 4.966265 2.839160 1.821329 4.561573 0.000000 16 H 5.923753 5.364390 4.561574 1.821191 4.182958 17 S 6.515779 4.918145 2.779555 2.776919 2.779618 18 O 7.260543 5.628967 3.755580 3.753024 3.080165 19 O 7.261483 5.629609 3.079947 3.076883 3.755325 16 17 18 19 16 H 0.000000 17 S 2.776981 0.000000 18 O 3.077104 1.421874 0.000000 19 O 3.752766 1.421875 2.534787 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 -0.827125 0.709129 -0.000472 2 6 0 -0.826039 -0.707974 -0.000435 3 6 0 -2.065300 -1.386549 -0.000324 4 6 0 -3.276082 -0.700669 -0.000286 5 6 0 -3.277140 0.698175 -0.000323 6 6 0 -2.067390 1.385869 -0.000396 7 6 0 0.353083 1.564726 -0.000538 8 6 0 0.355437 -1.562044 -0.000456 9 1 0 -2.068151 -2.476819 -0.000289 10 1 0 -4.216258 -1.249266 -0.000231 11 1 0 -4.218142 1.245354 -0.000296 12 1 0 -2.071827 2.476134 -0.000419 13 1 0 0.590426 2.091773 -0.911363 14 1 0 0.592244 -2.089708 -0.911186 15 1 0 0.589920 2.092558 0.909966 16 1 0 0.591738 -2.090400 0.910005 17 16 0 2.177520 0.000009 0.000549 18 8 0 2.821372 -0.000201 1.268295 19 8 0 2.822761 -0.000268 -1.266492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3351649 0.5704430 0.5089894 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.563039719094 1.340059648684 -0.000892272847 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.560987407811 -1.337876923354 -0.000822352980 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 -3.902851272080 -2.620197894057 -0.000612593379 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 -6.190897691959 -1.324072592733 -0.000540783786 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 -6.192897090024 1.319359469846 -0.000610703653 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 -3.906800934106 2.618912851724 -0.000748653661 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 0.667230139267 2.956903716020 -0.001016994772 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 0.671678706172 -2.951835264389 -0.000862037229 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 -3.908238828428 -4.680509605096 -0.000546452965 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 -7.967572822075 -2.360770725636 -0.000436848849 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 -7.971133187050 2.353377879892 -0.000559681048 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 -3.915185701814 4.679215113780 -0.000792117362 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 1.115743383273 3.952878216685 -1.722226799757 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 1.119179108103 -3.948975703091 -1.721892318232 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.114787181812 3.954361651675 1.719586208125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.118222906714 -3.950283393600 1.719659907444 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 S17 Shell 17 SPD 6 bf 41 - 49 4.114916491829 0.000017198999 0.001037137535 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 O18 Shell 18 SP 6 bf 50 - 53 5.331620441950 -0.000379612274 2.396729883596 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 O19 Shell 19 SP 6 bf 54 - 57 5.334245271552 -0.000506223858 -2.393323351603 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3632290615 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) = 0.438549667476E-01 A.U. after 23 cycles NFock= 22 Conv=0.83D-08 -V/T= 1.0013 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=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.70D-03 Max=8.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=2.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.26D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.83D-06 Max=3.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.26D-07 Max=9.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.47D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.57D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.38D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.19D-09 Max=3.04D-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 -- -1.19599 -1.10819 -1.10328 -0.99727 -0.98880 Alpha occ. eigenvalues -- -0.88762 -0.85240 -0.77990 -0.74366 -0.73118 Alpha occ. eigenvalues -- -0.63008 -0.58325 -0.58200 -0.57840 -0.55800 Alpha occ. eigenvalues -- -0.55407 -0.54568 -0.54025 -0.52431 -0.52269 Alpha occ. eigenvalues -- -0.46978 -0.45967 -0.45838 -0.45338 -0.45029 Alpha occ. eigenvalues -- -0.39019 -0.35841 -0.34788 -0.31791 Alpha virt. eigenvalues -- -0.07743 0.00482 0.00513 0.00546 0.05324 Alpha virt. eigenvalues -- 0.08912 0.09636 0.13636 0.15037 0.16266 Alpha virt. eigenvalues -- 0.17584 0.17778 0.17816 0.18440 0.20219 Alpha virt. eigenvalues -- 0.20487 0.20642 0.21089 0.21819 0.21909 Alpha virt. eigenvalues -- 0.22105 0.22261 0.22827 0.26171 0.26567 Alpha virt. eigenvalues -- 0.26806 0.28452 0.30959 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19599 -1.10819 -1.10328 -0.99727 -0.98880 1 1 C 1S 0.01563 -0.00009 0.38984 -0.33358 -0.29551 2 1PX 0.01187 0.00002 -0.09686 -0.13853 0.02925 3 1PY -0.00211 0.00001 -0.06134 0.03362 -0.21468 4 1PZ 0.00000 -0.00354 0.00001 0.00000 0.00000 5 2 C 1S 0.01569 -0.00009 0.38987 -0.33477 0.29395 6 1PX 0.01191 0.00002 -0.09696 -0.13839 -0.02947 7 1PY 0.00209 -0.00001 0.06117 -0.03295 -0.21497 8 1PZ 0.00000 -0.00355 0.00001 0.00001 0.00001 9 3 C 1S 0.00124 -0.00008 0.36062 0.07145 0.38708 10 1PX 0.00301 0.00000 0.01304 -0.20027 0.05883 11 1PY 0.00059 -0.00003 0.13169 0.03770 -0.00155 12 1PZ 0.00000 -0.00068 -0.00001 0.00001 0.00000 13 4 C 1S -0.00101 -0.00007 0.34304 0.38387 0.15632 14 1PX 0.00024 -0.00003 0.11809 -0.00060 0.07918 15 1PY 0.00000 -0.00001 0.06482 0.08759 -0.11318 16 1PZ 0.00000 -0.00013 -0.00001 0.00000 0.00000 17 5 C 1S -0.00101 -0.00007 0.34303 0.38444 -0.15472 18 1PX 0.00024 -0.00003 0.11818 -0.00017 -0.07905 19 1PY 0.00000 0.00001 -0.06466 -0.08717 -0.11365 20 1PZ 0.00000 -0.00013 0.00000 0.00000 0.00001 21 6 C 1S 0.00123 -0.00008 0.36057 0.07294 -0.38683 22 1PX 0.00300 0.00000 0.01323 -0.19994 -0.05969 23 1PY -0.00059 0.00003 -0.13167 -0.03799 -0.00173 24 1PZ 0.00000 -0.00068 0.00000 0.00001 0.00001 25 7 C 1S 0.03749 -0.00003 0.13220 -0.30696 -0.29998 26 1PX 0.02236 0.00002 -0.07348 0.07192 0.09642 27 1PY -0.01762 0.00001 -0.04640 0.06609 0.00739 28 1PZ 0.00001 -0.01286 0.00000 0.00000 0.00000 29 8 C 1S 0.03778 -0.00003 0.13226 -0.30830 0.29883 30 1PX 0.02253 0.00002 -0.07355 0.07239 -0.09611 31 1PY 0.01771 -0.00001 0.04627 -0.06599 0.00689 32 1PZ 0.00001 -0.01295 0.00000 0.00000 0.00000 33 9 H 1S 0.00069 -0.00002 0.10742 0.01205 0.17884 34 10 H 1S -0.00044 -0.00002 0.09785 0.15346 0.06632 35 11 H 1S -0.00044 -0.00002 0.09784 0.15370 -0.06566 36 12 H 1S 0.00068 -0.00002 0.10740 0.01274 -0.17877 37 13 H 1S 0.01811 0.00741 0.04716 -0.12131 -0.12922 38 14 H 1S 0.01824 0.00746 0.04720 -0.12189 0.12884 39 15 H 1S 0.01811 -0.00742 0.04716 -0.12130 -0.12924 40 16 H 1S 0.01824 -0.00747 0.04721 -0.12188 0.12886 41 17 S 1S 0.62463 0.00000 0.00548 -0.04332 -0.00002 42 1PX 0.21681 0.00026 -0.03261 0.09202 -0.00002 43 1PY -0.00018 -0.00001 -0.00003 0.00021 -0.04151 44 1PZ 0.00012 -0.47157 -0.00012 0.00005 0.00000 45 1D 0 0.09075 -0.00009 -0.00406 0.01232 -0.00001 46 1D+1 -0.00007 -0.09775 -0.00002 -0.00001 0.00000 47 1D-1 0.00000 0.00004 0.00000 0.00000 0.00000 48 1D+2 0.02111 0.00005 0.00011 0.00079 0.00000 49 1D-2 -0.00001 0.00000 0.00001 -0.00003 0.00444 50 18 O 1S 0.44755 -0.58784 -0.01741 0.05489 -0.00003 51 1PX -0.09798 0.11268 -0.00268 0.01435 0.00000 52 1PY 0.00001 -0.00003 -0.00001 0.00005 -0.01028 53 1PZ -0.25274 0.15962 0.00692 -0.01289 0.00001 54 19 O 1S 0.44755 0.58785 -0.01715 0.05489 -0.00003 55 1PX -0.09825 -0.11285 -0.00272 0.01433 0.00000 56 1PY 0.00002 0.00004 -0.00001 0.00006 -0.01028 57 1PZ 0.25263 0.15950 -0.00685 0.01290 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.88762 -0.85240 -0.77990 -0.74366 -0.73118 1 1 C 1S -0.10137 -0.15051 -0.21330 -0.01932 0.21771 2 1PX -0.15510 0.22594 -0.10188 -0.06920 -0.13222 3 1PY -0.07820 0.11217 0.31364 -0.04554 0.13135 4 1PZ 0.00001 -0.00002 0.00001 0.00002 0.00001 5 2 C 1S 0.10081 -0.15101 -0.21354 -0.02180 -0.21738 6 1PX 0.15550 0.22582 -0.10143 -0.06804 0.13260 7 1PY -0.07830 -0.11147 -0.31364 0.04699 0.13124 8 1PZ -0.00001 -0.00001 0.00002 0.00002 -0.00002 9 3 C 1S -0.28143 -0.15369 0.31998 0.05609 -0.11650 10 1PX 0.17895 -0.12438 -0.02155 -0.01563 -0.29633 11 1PY -0.00672 -0.04275 -0.19236 0.01477 -0.00212 12 1PZ -0.00001 0.00001 0.00001 0.00001 0.00002 13 4 C 1S -0.27340 0.25459 -0.11262 -0.04348 0.25471 14 1PX -0.06774 -0.15343 0.14220 0.07292 -0.06911 15 1PY 0.19042 0.10225 -0.20673 -0.03982 -0.16840 16 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 17 5 C 1S 0.27396 0.25397 -0.11279 -0.04632 -0.25430 18 1PX 0.06722 -0.15336 0.14191 0.07347 0.06860 19 1PY 0.19035 -0.10291 0.20684 0.03805 -0.16879 20 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 21 6 C 1S 0.28125 -0.15407 0.32002 0.05710 0.11583 22 1PX -0.17925 -0.12388 -0.02162 -0.01231 0.29657 23 1PY -0.00687 0.04256 0.19230 -0.01480 -0.00165 24 1PZ 0.00001 0.00001 0.00000 0.00001 -0.00002 25 7 C 1S -0.36374 0.35985 0.11962 -0.10183 -0.23686 26 1PX 0.01386 0.07039 0.02583 0.07392 -0.18247 27 1PY -0.01417 0.04203 0.15067 -0.05762 -0.11323 28 1PZ 0.00001 -0.00002 0.00001 0.00005 0.00004 29 8 C 1S 0.36433 0.35904 0.11950 -0.09963 0.23762 30 1PX -0.01366 0.07064 0.02605 0.07625 0.18173 31 1PY -0.01438 -0.04194 -0.15078 0.05685 -0.11358 32 1PZ -0.00001 -0.00001 0.00002 0.00005 -0.00004 33 9 H 1S -0.12202 -0.04161 0.25906 0.01541 -0.04988 34 10 H 1S -0.14341 0.16133 -0.06109 -0.04584 0.20437 35 11 H 1S 0.14373 0.16097 -0.06121 -0.04803 -0.20393 36 12 H 1S 0.12201 -0.04178 0.25905 0.01585 0.04960 37 13 H 1S -0.17366 0.19051 0.10305 -0.05586 -0.17402 38 14 H 1S 0.17399 0.19010 0.10308 -0.05428 0.17434 39 15 H 1S -0.17366 0.19050 0.10312 -0.05586 -0.17398 40 16 H 1S 0.17399 0.19008 0.10315 -0.05428 0.17430 41 17 S 1S 0.00035 0.14323 -0.01874 0.49411 -0.00260 42 1PX -0.00044 -0.13312 0.01364 -0.08814 0.00016 43 1PY 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0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.57716 42 1PX 0.00000 0.81202 43 1PY 0.00000 0.00000 0.78638 44 1PZ 0.00000 0.00000 0.00000 0.70228 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.19446 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.11252 47 1D-1 0.00000 0.08568 48 1D+2 0.00000 0.00000 0.00845 49 1D-2 0.00000 0.00000 0.00000 0.03331 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87330 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.71019 52 1PY 0.00000 1.72546 53 1PZ 0.00000 0.00000 1.40333 54 19 O 1S 0.00000 0.00000 0.00000 1.87330 55 1PX 0.00000 0.00000 0.00000 0.00000 1.70989 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.72546 57 1PZ 0.00000 1.40363 Gross orbital populations: 1 1 1 C 1S 1.08295 2 1PX 0.94879 3 1PY 0.94561 4 1PZ 0.99609 5 2 C 1S 1.08296 6 1PX 0.94868 7 1PY 0.94561 8 1PZ 0.99612 9 3 C 1S 1.10847 10 1PX 0.96889 11 1PY 1.07097 12 1PZ 1.01850 13 4 C 1S 1.10433 14 1PX 1.03930 15 1PY 0.99828 16 1PZ 1.00156 17 5 C 1S 1.10433 18 1PX 1.03943 19 1PY 0.99816 20 1PZ 1.00157 21 6 C 1S 1.10847 22 1PX 0.96885 23 1PY 1.07098 24 1PZ 1.01845 25 7 C 1S 1.14872 26 1PX 1.07167 27 1PY 1.10329 28 1PZ 1.15821 29 8 C 1S 1.14874 30 1PX 1.07175 31 1PY 1.10359 32 1PZ 1.15838 33 9 H 1S 0.84835 34 10 H 1S 0.85223 35 11 H 1S 0.85223 36 12 H 1S 0.84834 37 13 H 1S 0.83263 38 14 H 1S 0.83254 39 15 H 1S 0.83264 40 16 H 1S 0.83255 41 17 S 1S 1.57716 42 1PX 0.81202 43 1PY 0.78638 44 1PZ 0.70228 45 1D 0 0.19446 46 1D+1 0.11252 47 1D-1 0.08568 48 1D+2 0.00845 49 1D-2 0.03331 50 18 O 1S 1.87330 51 1PX 1.71019 52 1PY 1.72546 53 1PZ 1.40333 54 19 O 1S 1.87330 55 1PX 1.70989 56 1PY 1.72546 57 1PZ 1.40363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973438 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973364 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166830 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166756 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.481876 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482464 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852232 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852228 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848339 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.832626 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832542 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832639 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832555 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.312254 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.712268 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.712280 Mulliken charges: 1 1 C 0.026562 2 C 0.026636 3 C -0.166830 4 C -0.143467 5 C -0.143491 6 C -0.166756 7 C -0.481876 8 C -0.482464 9 H 0.151649 10 H 0.147768 11 H 0.147772 12 H 0.151661 13 H 0.167374 14 H 0.167458 15 H 0.167361 16 H 0.167445 17 S 1.687746 18 O -0.712268 19 O -0.712280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C 0.026636 3 C -0.015181 4 C 0.004301 5 C 0.004282 6 C -0.015095 7 C -0.147141 8 C -0.147561 17 S 1.687746 18 O -0.712268 19 O -0.712280 APT charges: 1 1 C 0.026562 2 C 0.026636 3 C -0.166830 4 C -0.143467 5 C -0.143491 6 C -0.166756 7 C -0.481876 8 C -0.482464 9 H 0.151649 10 H 0.147768 11 H 0.147772 12 H 0.151661 13 H 0.167374 14 H 0.167458 15 H 0.167361 16 H 0.167445 17 S 1.687746 18 O -0.712268 19 O -0.712280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C 0.026636 3 C -0.015181 4 C 0.004301 5 C 0.004282 6 C -0.015095 7 C -0.147141 8 C -0.147561 17 S 1.687746 18 O -0.712268 19 O -0.712280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0426 Y= -0.0003 Z= -0.0014 Tot= 3.0426 N-N= 3.293632290615D+02 E-N=-5.870843512874D+02 KE=-3.412855521209D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195992 -0.901991 2 O -1.108186 -0.858037 3 O -1.103281 -1.109314 4 O -0.997275 -1.004656 5 O -0.988802 -1.003769 6 O -0.887617 -0.902311 7 O -0.852399 -0.855363 8 O -0.779904 -0.775924 9 O -0.743665 -0.605142 10 O -0.731182 -0.731688 11 O -0.630084 -0.624113 12 O -0.583247 -0.578006 13 O -0.581998 -0.491495 14 O -0.578404 -0.553815 15 O -0.558002 -0.411638 16 O -0.554071 -0.395108 17 O -0.545679 -0.565467 18 O -0.540245 -0.393127 19 O -0.524312 -0.500284 20 O -0.522694 -0.511373 21 O -0.469780 -0.467156 22 O -0.459666 -0.443618 23 O -0.458375 -0.264773 24 O -0.453375 -0.264243 25 O -0.450293 -0.441627 26 O -0.390190 -0.299437 27 O -0.358408 -0.393618 28 O -0.347883 -0.392017 29 O -0.317913 -0.325167 30 V -0.077434 -0.268499 31 V 0.004822 -0.286464 32 V 0.005130 -0.283717 33 V 0.005460 -0.140504 34 V 0.053241 -0.082727 35 V 0.089120 -0.242183 36 V 0.096356 -0.045678 37 V 0.136359 -0.200064 38 V 0.150373 -0.197865 39 V 0.162661 -0.237903 40 V 0.175842 -0.172318 41 V 0.177784 -0.210081 42 V 0.178165 -0.183030 43 V 0.184395 -0.198648 44 V 0.202187 -0.245362 45 V 0.204871 -0.247333 46 V 0.206423 -0.244107 47 V 0.210895 -0.247608 48 V 0.218187 -0.268572 49 V 0.219093 -0.251508 50 V 0.221055 -0.230726 51 V 0.222613 -0.221430 52 V 0.228274 -0.205502 53 V 0.261706 -0.117966 54 V 0.265669 -0.100960 55 V 0.268056 -0.101852 56 V 0.284516 -0.055220 57 V 0.309588 -0.020521 Total kinetic energy from orbitals=-3.412855521209D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.105 -0.188 129.465 0.009 -0.002 44.617 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 -0.000002685 -0.000136004 -0.000002436 2 6 -0.000001692 0.000135483 -0.000002450 3 6 -0.000044981 0.000053282 0.000004739 4 6 0.000035599 -0.000018431 -0.000000045 5 6 0.000035122 0.000018491 0.000000204 6 6 -0.000043745 -0.000053327 0.000004537 7 6 0.052238809 -0.044777351 0.000029782 8 6 0.052270085 0.044786317 0.000027106 9 1 -0.000012471 -0.000018102 -0.000000089 10 1 0.000020569 0.000004304 -0.000000308 11 1 0.000020696 -0.000004343 -0.000000359 12 1 -0.000012609 0.000017874 -0.000000029 13 1 0.000019690 0.000029452 0.000008264 14 1 0.000019742 -0.000028786 0.000008499 15 1 0.000013851 0.000037041 -0.000010233 16 1 0.000014026 -0.000036526 -0.000010112 17 16 -0.104634760 -0.000009916 -0.000056093 18 8 0.000032564 0.000000260 -0.000036108 19 8 0.000032189 0.000000281 0.000035129 ------------------------------------------------------------------- Cartesian Forces: Max 0.104634760 RMS 0.018927554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065418602 RMS 0.009047828 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03737 -0.00437 -0.00374 0.00416 0.00933 Eigenvalues --- 0.01061 0.01144 0.01240 0.01747 0.02194 Eigenvalues --- 0.02214 0.02645 0.02701 0.02788 0.02950 Eigenvalues --- 0.03348 0.03406 0.03567 0.04198 0.04490 Eigenvalues --- 0.05032 0.05134 0.05174 0.06159 0.08698 Eigenvalues --- 0.10906 0.10963 0.11279 0.11283 0.13148 Eigenvalues --- 0.15041 0.15302 0.16494 0.23049 0.25713 Eigenvalues --- 0.25780 0.26212 0.26507 0.27092 0.27173 Eigenvalues --- 0.27773 0.28123 0.39349 0.40275 0.47349 Eigenvalues --- 0.50039 0.51314 0.52611 0.53459 0.54336 Eigenvalues --- 0.68226 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A29 A30 1 0.64983 0.64472 -0.18473 -0.09640 -0.09629 A23 A24 D12 D9 D10 1 -0.09620 -0.09608 -0.07816 -0.07813 0.07782 RFO step: Lambda0=7.239729510D-02 Lambda=-1.45673637D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03598537 RMS(Int)= 0.00556463 Iteration 2 RMS(Cart)= 0.00781908 RMS(Int)= 0.00084330 Iteration 3 RMS(Cart)= 0.00002187 RMS(Int)= 0.00084318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67794 -0.00610 0.00000 0.00155 0.00141 2.67934 R2 2.66996 -0.00036 0.00000 0.00224 0.00220 2.67216 R3 2.75468 -0.00306 0.00000 -0.01767 -0.01794 2.73674 R4 2.66996 -0.00036 0.00000 0.00232 0.00232 2.67227 R5 2.75493 -0.00306 0.00000 -0.00746 -0.00729 2.74764 R6 2.62966 0.00030 0.00000 -0.00098 -0.00094 2.62872 R7 2.06032 0.00002 0.00000 0.00040 0.00040 2.06072 R8 2.64343 0.00073 0.00000 0.00026 0.00031 2.64374 R9 2.05702 -0.00002 0.00000 -0.00001 -0.00001 2.05701 R10 2.62965 0.00030 0.00000 -0.00112 -0.00111 2.62854 R11 2.05702 -0.00002 0.00000 -0.00002 -0.00002 2.05700 R12 2.06032 0.00002 0.00000 0.00037 0.00037 2.06069 R13 2.03855 0.00001 0.00000 -0.00812 -0.00812 2.03043 R14 2.03855 0.00001 0.00000 -0.00756 -0.00756 2.03099 R15 4.54200 -0.06538 0.00000 0.25840 0.25824 4.80024 R16 2.03875 0.00001 0.00000 -0.00047 -0.00047 2.03828 R17 2.03875 0.00001 0.00000 0.00009 0.00009 2.03884 R18 4.53534 -0.06542 0.00000 -0.01681 -0.01653 4.51882 R19 2.68695 -0.00002 0.00000 -0.00196 -0.00196 2.68499 R20 2.68695 -0.00002 0.00000 -0.00153 -0.00153 2.68542 A1 2.07105 0.00145 0.00000 -0.00060 -0.00043 2.07062 A2 2.19731 -0.00660 0.00000 0.00265 0.00207 2.19938 A3 2.01482 0.00515 0.00000 -0.00206 -0.00165 2.01318 A4 2.07100 0.00145 0.00000 -0.00292 -0.00296 2.06804 A5 2.19748 -0.00660 0.00000 0.01065 0.01054 2.20803 A6 2.01470 0.00515 0.00000 -0.00773 -0.00759 2.00711 A7 2.12522 -0.00129 0.00000 0.00299 0.00296 2.12817 A8 2.07438 0.00066 0.00000 -0.00132 -0.00131 2.07308 A9 2.08359 0.00063 0.00000 -0.00167 -0.00165 2.08193 A10 2.08696 -0.00015 0.00000 -0.00055 -0.00053 2.08643 A11 2.09799 0.00007 0.00000 0.00020 0.00019 2.09817 A12 2.09824 0.00008 0.00000 0.00035 0.00034 2.09858 A13 2.08695 -0.00015 0.00000 -0.00108 -0.00109 2.08586 A14 2.09825 0.00008 0.00000 0.00056 0.00056 2.09881 A15 2.09799 0.00007 0.00000 0.00052 0.00052 2.09852 A16 2.12520 -0.00129 0.00000 0.00215 0.00205 2.12724 A17 2.07436 0.00066 0.00000 -0.00226 -0.00221 2.07214 A18 2.08363 0.00063 0.00000 0.00012 0.00017 2.08380 A19 2.05435 0.00002 0.00000 0.03180 0.02821 2.08256 A20 2.05432 0.00002 0.00000 0.02599 0.02307 2.07739 A21 1.80540 -0.00008 0.00000 -0.01837 -0.01852 1.78688 A22 2.01007 -0.00003 0.00000 0.03271 0.02684 2.03691 A23 1.72282 0.00003 0.00000 -0.07456 -0.07397 1.64885 A24 1.72289 0.00003 0.00000 -0.06066 -0.05979 1.66310 A25 2.05379 0.00002 0.00000 0.00933 0.00973 2.06352 A26 2.05376 0.00002 0.00000 0.00353 0.00397 2.05773 A27 1.80696 -0.00007 0.00000 0.04595 0.04642 1.85339 A28 2.00953 -0.00003 0.00000 0.01532 0.01339 2.02292 A29 1.72343 0.00002 0.00000 -0.05452 -0.05436 1.66907 A30 1.72350 0.00003 0.00000 -0.04082 -0.04165 1.68185 A31 1.41763 0.01335 0.00000 -0.04090 -0.04113 1.37650 A32 1.92220 -0.00291 0.00000 0.00747 0.00716 1.92937 A33 1.92217 -0.00292 0.00000 -0.00322 -0.00355 1.91862 A34 1.92203 -0.00291 0.00000 0.00090 0.00077 1.92280 A35 1.92199 -0.00292 0.00000 -0.00973 -0.00977 1.91223 A36 2.20065 0.00226 0.00000 0.02101 0.02096 2.22161 D1 0.00000 0.00000 0.00000 0.00002 0.00024 0.00024 D2 -3.14155 0.00000 0.00000 0.00540 0.00568 -3.13588 D3 3.14155 0.00000 0.00000 -0.00536 -0.00488 3.13667 D4 0.00000 0.00000 0.00000 0.00002 0.00055 0.00056 D5 -0.00003 0.00000 0.00000 -0.00305 -0.00316 -0.00319 D6 3.14159 0.00000 0.00000 -0.00089 -0.00089 3.14070 D7 -3.14159 0.00000 0.00000 0.00178 0.00142 -3.14016 D8 0.00003 0.00000 0.00000 0.00394 0.00370 0.00373 D9 1.87646 -0.00001 0.00000 -0.11191 -0.11316 1.76330 D10 -1.87748 0.00000 0.00000 0.04981 0.05084 -1.82663 D11 -0.00048 0.00000 0.00000 -0.02390 -0.02357 -0.02404 D12 -1.26517 -0.00001 0.00000 -0.11714 -0.11814 -1.38331 D13 1.26408 0.00000 0.00000 0.04458 0.04587 1.30995 D14 3.14108 0.00000 0.00000 -0.02912 -0.02854 3.11254 D15 0.00003 0.00000 0.00000 0.00302 0.00284 0.00287 D16 -3.14159 0.00000 0.00000 0.00087 0.00080 -3.14079 D17 3.14159 0.00000 0.00000 -0.00180 -0.00199 3.13960 D18 -0.00003 0.00000 0.00000 -0.00395 -0.00402 -0.00405 D19 -1.87793 0.00001 0.00000 0.05692 0.05706 -1.82088 D20 1.87895 0.00000 0.00000 0.00507 0.00537 1.88432 D21 0.00048 0.00000 0.00000 0.02396 0.02476 0.02524 D22 1.26370 0.00001 0.00000 0.06214 0.06233 1.32603 D23 -1.26260 0.00000 0.00000 0.01029 0.01064 -1.25196 D24 -3.14108 0.00000 0.00000 0.02918 0.03003 -3.11105 D25 -0.00003 0.00000 0.00000 -0.00306 -0.00303 -0.00306 D26 3.14156 0.00000 0.00000 -0.00318 -0.00312 3.13844 D27 3.14159 0.00000 0.00000 -0.00090 -0.00099 3.14060 D28 -0.00001 0.00000 0.00000 -0.00102 -0.00107 -0.00108 D29 0.00000 0.00000 0.00000 0.00001 0.00009 0.00009 D30 3.14159 0.00000 0.00000 -0.00012 -0.00012 3.14147 D31 -3.14159 0.00000 0.00000 0.00012 0.00017 -3.14142 D32 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 D33 0.00003 0.00000 0.00000 0.00306 0.00302 0.00305 D34 -3.14159 0.00000 0.00000 0.00089 0.00073 -3.14086 D35 -3.14156 0.00000 0.00000 0.00318 0.00323 -3.13833 D36 0.00001 0.00000 0.00000 0.00101 0.00094 0.00094 D37 0.00051 0.00000 0.00000 0.02552 0.02518 0.02569 D38 -1.88990 -0.00149 0.00000 0.03857 0.03851 -1.85139 D39 1.89087 0.00149 0.00000 0.00157 0.00156 1.89244 D40 -2.11740 -0.00001 0.00000 0.02502 0.02535 -2.09205 D41 2.27538 -0.00150 0.00000 0.03807 0.03868 2.31406 D42 -0.22703 0.00148 0.00000 0.00107 0.00173 -0.22530 D43 2.11840 0.00001 0.00000 0.02493 0.02399 2.14239 D44 0.22800 -0.00148 0.00000 0.03798 0.03732 0.26532 D45 -2.27442 0.00150 0.00000 0.00099 0.00037 -2.27405 D46 -0.00051 0.00000 0.00000 -0.02552 -0.02528 -0.02579 D47 1.89009 0.00148 0.00000 -0.03129 -0.03119 1.85889 D48 -1.89107 -0.00149 0.00000 -0.00880 -0.00889 -1.89996 D49 2.11752 0.00001 0.00000 -0.02092 -0.02147 2.09606 D50 -2.27507 0.00150 0.00000 -0.02668 -0.02738 -2.30245 D51 0.22697 -0.00148 0.00000 -0.00419 -0.00508 0.22189 D52 -2.11853 -0.00001 0.00000 -0.02902 -0.02800 -2.14653 D53 -0.22794 0.00148 0.00000 -0.03479 -0.03392 -0.26185 D54 2.27410 -0.00150 0.00000 -0.01230 -0.01161 2.26248 Item Value Threshold Converged? Maximum Force 0.065419 0.000450 NO RMS Force 0.009048 0.000300 NO Maximum Displacement 0.139585 0.001800 NO RMS Displacement 0.040834 0.001200 NO Predicted change in Energy= 1.593449D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850538 0.735532 -0.012955 2 6 0 -0.829254 -0.682156 -0.012728 3 6 0 -2.061760 -1.375268 0.002129 4 6 0 -3.281705 -0.706940 0.012994 5 6 0 -3.301954 0.691919 0.012966 6 6 0 -2.101544 1.394539 0.001964 7 6 0 0.307930 1.604570 -0.021229 8 6 0 0.352215 -1.529600 -0.020059 9 1 0 -2.050872 -2.465701 0.003139 10 1 0 -4.214036 -1.268694 0.021377 11 1 0 -4.250027 1.226669 0.021296 12 1 0 -2.119566 2.484861 0.002662 13 1 0 0.614905 2.063439 -0.943001 14 1 0 0.623847 -2.018318 -0.942432 15 1 0 0.588678 2.107968 0.885892 16 1 0 0.596834 -2.062570 0.885560 17 16 0 2.232381 -0.052781 0.025497 18 8 0 2.841043 -0.074066 1.309185 19 8 0 2.884470 -0.073574 -1.236950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417848 0.000000 3 C 2.433673 1.414106 0.000000 4 C 2.827008 2.452711 1.391060 0.000000 5 C 2.451942 2.828956 2.410698 1.399006 0.000000 6 C 1.414047 2.435488 2.770093 2.410211 1.390964 7 C 1.448221 2.553894 3.807284 4.269629 3.723623 8 C 2.564661 1.453988 2.419005 3.726021 4.276586 9 H 3.418911 2.161859 1.090488 2.146692 3.396450 10 H 3.915510 3.435395 2.154999 1.088521 2.162398 11 H 3.434955 3.917456 3.399847 2.162536 1.088516 12 H 2.161210 3.419816 3.860562 3.396802 2.147740 13 H 2.185371 3.238719 4.458982 4.875705 4.258724 14 H 3.259053 2.182012 2.918594 4.229171 4.865191 15 H 2.182395 3.256201 4.465288 4.864722 4.231337 16 H 3.275910 2.178575 2.884607 4.200258 4.852750 17 S 3.182342 3.125889 4.493235 5.552767 5.584228 18 O 4.003907 3.948203 5.238224 6.290364 6.324819 19 O 4.012866 3.957377 5.262596 6.323387 6.357682 6 7 8 9 10 6 C 0.000000 7 C 2.418722 0.000000 8 C 3.817329 3.134483 0.000000 9 H 3.860573 4.704429 2.579079 0.000000 10 H 3.399383 5.357764 4.573886 2.472334 0.000000 11 H 2.155117 4.573793 5.364639 4.297698 2.495623 12 H 1.090471 2.582290 4.714458 4.951039 4.298410 13 H 2.952877 1.074457 3.718973 5.339912 5.945738 14 H 4.468470 3.751497 1.078611 2.871999 4.989586 15 H 2.920206 1.074755 3.756137 5.353964 5.934247 16 H 4.473655 3.788620 1.078907 2.819845 4.951921 17 S 4.569266 2.540178 2.391254 4.916192 6.560087 18 O 5.319285 3.317300 3.174860 5.599688 7.270469 19 O 5.343276 3.306463 3.164357 5.622961 7.307563 11 12 13 14 15 11 H 0.000000 12 H 2.474319 0.000000 13 H 5.029673 2.923902 0.000000 14 H 5.934084 5.357064 4.081767 0.000000 15 H 4.993724 2.873452 1.829623 4.513340 0.000000 16 H 5.920988 5.370052 4.513083 1.828727 4.170546 17 S 6.607466 5.037815 2.834185 2.718015 2.847959 18 O 7.323512 5.732604 3.820597 3.710236 3.164427 19 O 7.360357 5.755224 3.131159 2.996529 3.812642 16 17 18 19 16 H 0.000000 17 S 2.730197 0.000000 18 O 3.028214 1.420837 0.000000 19 O 3.700599 1.421065 2.546505 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 -0.871962 0.733264 -0.017455 2 6 0 -0.825295 -0.683815 -0.018832 3 6 0 -2.045141 -1.398905 -0.000954 4 6 0 -3.276818 -0.752544 0.014371 5 6 0 -3.322113 0.645727 0.015924 6 6 0 -2.134516 1.369744 0.002009 7 6 0 0.270728 1.622918 -0.028332 8 6 0 0.371131 -1.509955 -0.030699 9 1 0 -2.014726 -2.488968 -0.001160 10 1 0 -4.198910 -1.330914 0.024999 11 1 0 -4.279579 1.163403 0.027736 12 1 0 -2.172057 2.459567 0.003946 13 1 0 0.566596 2.088162 -0.950541 14 1 0 0.648628 -1.992779 -0.954429 15 1 0 0.545209 2.130329 0.878471 16 1 0 0.628043 -2.039391 0.873587 17 16 0 2.224682 0.000253 0.010704 18 8 0 2.837579 -0.011451 1.292499 19 8 0 2.873147 -0.007557 -1.253755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315272 0.5576704 0.4991714 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 328.3459835963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000555 0.000710 -0.005261 Ang= -0.61 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) = 0.596312232695E-01 A.U. after 19 cycles NFock= 18 Conv=0.69D-08 -V/T= 1.0017 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 -0.001365941 0.000523868 -0.000188467 2 6 -0.000779437 -0.001218744 -0.000212646 3 6 -0.000140981 0.000063451 0.000372299 4 6 0.000110252 0.000064384 0.000009017 5 6 0.000086770 -0.000056511 0.000003550 6 6 -0.000136273 -0.000049298 0.000391148 7 6 0.047745390 -0.039698475 0.001099217 8 6 0.051297737 0.039339848 0.001194387 9 1 0.000015646 0.000007194 -0.000015367 10 1 0.000006820 0.000008457 -0.000030303 11 1 0.000014371 -0.000011666 -0.000028363 12 1 -0.000003327 -0.000011906 -0.000008071 13 1 -0.000515018 0.000643344 -0.000484488 14 1 -0.001100709 -0.000799319 -0.000101933 15 1 -0.000918136 0.001322808 0.000212950 16 1 -0.001329073 -0.001348479 -0.000210779 17 16 -0.094207289 0.001694457 -0.002104100 18 8 0.000546979 -0.000246641 -0.000139416 19 8 0.000672219 -0.000226770 0.000241365 ------------------------------------------------------------------- Cartesian Forces: Max 0.094207289 RMS 0.017236377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057904569 RMS 0.007884414 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04170 -0.00454 -0.00381 0.00416 0.00931 Eigenvalues --- 0.01061 0.01144 0.01240 0.01747 0.02193 Eigenvalues --- 0.02213 0.02645 0.02700 0.02788 0.02949 Eigenvalues --- 0.03369 0.03405 0.03564 0.04190 0.04486 Eigenvalues --- 0.05028 0.05124 0.05174 0.06166 0.08693 Eigenvalues --- 0.10906 0.10926 0.11278 0.11281 0.13137 Eigenvalues --- 0.15041 0.15301 0.16493 0.23044 0.25712 Eigenvalues --- 0.25780 0.26211 0.26507 0.27086 0.27167 Eigenvalues --- 0.27771 0.28123 0.39347 0.40246 0.47336 Eigenvalues --- 0.50039 0.51314 0.52603 0.53458 0.54335 Eigenvalues --- 0.68224 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A23 A29 1 -0.67863 -0.61712 0.18081 0.10186 0.09772 D12 D9 A30 A24 D22 1 0.09631 0.09482 0.09421 0.09369 -0.08031 RFO step: Lambda0=6.047794633D-02 Lambda=-1.30326404D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.04164097 RMS(Int)= 0.00601662 Iteration 2 RMS(Cart)= 0.00848378 RMS(Int)= 0.00076207 Iteration 3 RMS(Cart)= 0.00002632 RMS(Int)= 0.00076188 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67934 -0.00405 0.00000 0.00310 0.00298 2.68232 R2 2.67216 -0.00030 0.00000 0.00151 0.00147 2.67363 R3 2.73674 -0.00128 0.00000 -0.01607 -0.01634 2.72040 R4 2.67227 -0.00032 0.00000 0.00212 0.00211 2.67438 R5 2.74764 -0.00195 0.00000 -0.00709 -0.00690 2.74074 R6 2.62872 0.00022 0.00000 -0.00084 -0.00079 2.62793 R7 2.06072 -0.00001 0.00000 0.00042 0.00042 2.06114 R8 2.64374 0.00056 0.00000 0.00006 0.00011 2.64385 R9 2.05701 -0.00001 0.00000 0.00008 0.00008 2.05708 R10 2.62854 0.00021 0.00000 -0.00095 -0.00094 2.62760 R11 2.05700 -0.00002 0.00000 -0.00003 -0.00003 2.05696 R12 2.06069 -0.00001 0.00000 0.00029 0.00029 2.06098 R13 2.03043 0.00054 0.00000 -0.00610 -0.00610 2.02433 R14 2.03099 0.00056 0.00000 -0.00495 -0.00495 2.02604 R15 4.80024 -0.05619 0.00000 0.26345 0.26326 5.06350 R16 2.03828 0.00017 0.00000 -0.00043 -0.00043 2.03785 R17 2.03884 0.00019 0.00000 0.00072 0.00072 2.03956 R18 4.51882 -0.05790 0.00000 -0.01660 -0.01630 4.50252 R19 2.68499 0.00011 0.00000 -0.00196 -0.00196 2.68303 R20 2.68542 0.00010 0.00000 -0.00126 -0.00126 2.68416 A1 2.07062 0.00113 0.00000 0.00025 0.00040 2.07102 A2 2.19938 -0.00555 0.00000 -0.00044 -0.00109 2.19829 A3 2.01318 0.00442 0.00000 0.00016 0.00061 2.01379 A4 2.06804 0.00103 0.00000 -0.00399 -0.00403 2.06401 A5 2.20803 -0.00531 0.00000 0.01024 0.01010 2.21812 A6 2.00711 0.00428 0.00000 -0.00629 -0.00615 2.00096 A7 2.12817 -0.00105 0.00000 0.00329 0.00325 2.13143 A8 2.07308 0.00051 0.00000 -0.00163 -0.00162 2.07146 A9 2.08193 0.00054 0.00000 -0.00167 -0.00165 2.08029 A10 2.08643 0.00000 0.00000 -0.00026 -0.00024 2.08619 A11 2.09817 0.00000 0.00000 0.00002 0.00001 2.09818 A12 2.09858 0.00000 0.00000 0.00024 0.00023 2.09881 A13 2.08586 -0.00002 0.00000 -0.00111 -0.00111 2.08474 A14 2.09881 0.00001 0.00000 0.00063 0.00063 2.09944 A15 2.09852 0.00001 0.00000 0.00048 0.00048 2.09900 A16 2.12724 -0.00109 0.00000 0.00179 0.00168 2.12892 A17 2.07214 0.00055 0.00000 -0.00184 -0.00179 2.07035 A18 2.08380 0.00054 0.00000 0.00005 0.00010 2.08389 A19 2.08256 -0.00006 0.00000 0.02707 0.02338 2.10594 A20 2.07739 -0.00031 0.00000 0.01619 0.01387 2.09126 A21 1.78688 -0.00072 0.00000 -0.01782 -0.01819 1.76869 A22 2.03691 -0.00011 0.00000 0.01804 0.01309 2.05001 A23 1.64885 0.00073 0.00000 -0.07768 -0.07711 1.57174 A24 1.66310 0.00113 0.00000 -0.04557 -0.04457 1.61852 A25 2.06352 -0.00035 0.00000 0.00973 0.01026 2.07378 A26 2.05773 -0.00054 0.00000 -0.00166 -0.00128 2.05645 A27 1.85339 -0.00022 0.00000 0.04909 0.04939 1.90278 A28 2.02292 -0.00014 0.00000 0.01098 0.00948 2.03240 A29 1.66907 0.00095 0.00000 -0.05415 -0.05373 1.61534 A30 1.68185 0.00120 0.00000 -0.03178 -0.03258 1.64927 A31 1.37650 0.01180 0.00000 -0.04274 -0.04300 1.33350 A32 1.92937 -0.00211 0.00000 0.01617 0.01587 1.94524 A33 1.91862 -0.00227 0.00000 -0.00567 -0.00622 1.91239 A34 1.92280 -0.00238 0.00000 0.00350 0.00348 1.92629 A35 1.91223 -0.00249 0.00000 -0.01553 -0.01549 1.89674 A36 2.22161 0.00147 0.00000 0.01822 0.01809 2.23971 D1 0.00024 0.00000 0.00000 0.00069 0.00100 0.00124 D2 -3.13588 0.00006 0.00000 0.01076 0.01119 -3.12468 D3 3.13667 -0.00007 0.00000 -0.00915 -0.00850 3.12817 D4 0.00056 -0.00001 0.00000 0.00091 0.00170 0.00225 D5 -0.00319 -0.00005 0.00000 -0.00618 -0.00634 -0.00953 D6 3.14070 -0.00002 0.00000 -0.00172 -0.00173 3.13897 D7 -3.14016 0.00005 0.00000 0.00264 0.00217 -3.13799 D8 0.00373 0.00007 0.00000 0.00709 0.00678 0.01051 D9 1.76330 0.00041 0.00000 -0.12692 -0.12783 1.63547 D10 -1.82663 -0.00080 0.00000 0.02777 0.02836 -1.79827 D11 -0.02404 0.00000 0.00000 -0.03213 -0.03157 -0.05561 D12 -1.38331 0.00033 0.00000 -0.13648 -0.13706 -1.52037 D13 1.30995 -0.00088 0.00000 0.01820 0.01914 1.32908 D14 3.11254 -0.00007 0.00000 -0.04169 -0.04079 3.07174 D15 0.00287 0.00005 0.00000 0.00522 0.00497 0.00784 D16 -3.14079 0.00002 0.00000 0.00123 0.00114 -3.13964 D17 3.13960 -0.00004 0.00000 -0.00366 -0.00393 3.13568 D18 -0.00405 -0.00007 0.00000 -0.00764 -0.00776 -0.01181 D19 -1.82088 -0.00082 0.00000 0.06581 0.06593 -1.75495 D20 1.88432 0.00111 0.00000 0.02721 0.02755 1.91187 D21 0.02524 0.00004 0.00000 0.03546 0.03650 0.06174 D22 1.32603 -0.00075 0.00000 0.07557 0.07580 1.40183 D23 -1.25196 0.00118 0.00000 0.03697 0.03743 -1.21453 D24 -3.11105 0.00011 0.00000 0.04521 0.04638 -3.06467 D25 -0.00306 -0.00005 0.00000 -0.00574 -0.00571 -0.00877 D26 3.13844 -0.00004 0.00000 -0.00606 -0.00597 3.13247 D27 3.14060 -0.00001 0.00000 -0.00173 -0.00186 3.13874 D28 -0.00108 -0.00001 0.00000 -0.00205 -0.00213 -0.00320 D29 0.00009 0.00000 0.00000 0.00021 0.00032 0.00041 D30 3.14147 0.00000 0.00000 -0.00030 -0.00030 3.14118 D31 -3.14142 0.00000 0.00000 0.00053 0.00059 -3.14083 D32 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00006 D33 0.00305 0.00005 0.00000 0.00577 0.00572 0.00877 D34 -3.14086 0.00002 0.00000 0.00129 0.00107 -3.13978 D35 -3.13833 0.00004 0.00000 0.00628 0.00634 -3.13200 D36 0.00094 0.00001 0.00000 0.00180 0.00169 0.00264 D37 0.02569 0.00024 0.00000 0.03458 0.03410 0.05979 D38 -1.85139 -0.00130 0.00000 0.04639 0.04647 -1.80492 D39 1.89244 0.00156 0.00000 0.00490 0.00495 1.89739 D40 -2.09205 0.00025 0.00000 0.03387 0.03383 -2.05822 D41 2.31406 -0.00129 0.00000 0.04568 0.04619 2.36026 D42 -0.22530 0.00156 0.00000 0.00420 0.00468 -0.22062 D43 2.14239 0.00009 0.00000 0.03304 0.03193 2.17432 D44 0.26532 -0.00144 0.00000 0.04485 0.04429 0.30961 D45 -2.27405 0.00141 0.00000 0.00336 0.00278 -2.27127 D46 -0.02579 -0.00025 0.00000 -0.03498 -0.03470 -0.06049 D47 1.85889 0.00151 0.00000 -0.03177 -0.03170 1.82719 D48 -1.89996 -0.00173 0.00000 -0.01713 -0.01727 -1.91722 D49 2.09606 -0.00031 0.00000 -0.03175 -0.03215 2.06391 D50 -2.30245 0.00145 0.00000 -0.02854 -0.02915 -2.33160 D51 0.22189 -0.00179 0.00000 -0.01390 -0.01471 0.20717 D52 -2.14653 -0.00009 0.00000 -0.03534 -0.03439 -2.18092 D53 -0.26185 0.00167 0.00000 -0.03213 -0.03140 -0.29325 D54 2.26248 -0.00157 0.00000 -0.01749 -0.01696 2.24552 Item Value Threshold Converged? Maximum Force 0.057905 0.000450 NO RMS Force 0.007884 0.000300 NO Maximum Displacement 0.158261 0.001800 NO RMS Displacement 0.046614 0.001200 NO Predicted change in Energy= 1.383682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875017 0.764126 -0.032979 2 6 0 -0.831208 -0.654622 -0.032171 3 6 0 -2.055931 -1.362784 0.005428 4 6 0 -3.285208 -0.713127 0.031906 5 6 0 -3.326220 0.685338 0.032071 6 6 0 -2.136243 1.404111 0.005240 7 6 0 0.263522 1.644876 -0.052616 8 6 0 0.352051 -1.493147 -0.048089 9 1 0 -2.030335 -2.453189 0.008156 10 1 0 -4.208819 -1.288890 0.052023 11 1 0 -4.281603 1.206553 0.052250 12 1 0 -2.169098 2.494238 0.007109 13 1 0 0.644052 2.025219 -0.978935 14 1 0 0.662981 -1.935789 -0.980987 15 1 0 0.571732 2.137969 0.848126 16 1 0 0.591247 -2.044024 0.848672 17 16 0 2.287240 -0.107572 0.062098 18 8 0 2.857656 -0.157814 1.361301 19 8 0 2.950248 -0.151644 -1.193294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419424 0.000000 3 C 2.433060 1.415223 0.000000 4 C 2.827633 2.455534 1.390639 0.000000 5 C 2.453332 2.832791 2.410218 1.399066 0.000000 6 C 1.414826 2.437805 2.768060 2.409051 1.390467 7 C 1.439575 2.546869 3.798585 4.261549 3.716736 8 C 2.569281 1.450337 2.412102 3.720817 4.275734 9 H 3.418708 2.162031 1.090709 2.145480 3.395621 10 H 3.916164 3.437680 2.154660 1.088562 2.162628 11 H 3.436253 3.921266 3.399603 2.162958 1.088499 12 H 2.160912 3.421522 3.858682 3.396101 2.147480 13 H 2.189237 3.202233 4.442684 4.894836 4.310507 14 H 3.248645 2.185003 2.948530 4.255472 4.879582 15 H 2.181025 3.246802 4.457580 4.865279 4.239117 16 H 3.288304 2.174788 2.860542 4.179150 4.843842 17 S 3.281580 3.167470 4.521273 5.605336 5.669263 18 O 4.089845 3.974455 5.237717 6.309551 6.381072 19 O 4.100929 3.987556 5.288253 6.379442 6.449505 6 7 8 9 10 6 C 0.000000 7 C 2.412506 0.000000 8 C 3.819496 3.139275 0.000000 9 H 3.858754 4.696766 2.569165 0.000000 10 H 3.398532 5.349745 4.566539 2.470487 0.000000 11 H 2.154950 4.567415 5.363692 4.296960 2.496505 12 H 1.090624 2.577328 4.717889 4.949373 4.298202 13 H 3.014037 1.071229 3.651114 5.308750 5.966285 14 H 4.468023 3.720565 1.078382 2.915485 5.021954 15 H 2.929528 1.072133 3.746527 5.343691 5.935555 16 H 4.476630 3.811523 1.079287 2.783268 4.923974 17 S 4.675000 2.679491 2.382628 4.913887 6.602606 18 O 5.405324 3.460980 3.169787 5.567064 7.275205 19 O 5.452454 3.427409 3.140343 5.616654 7.355025 11 12 13 14 15 11 H 0.000000 12 H 2.474439 0.000000 13 H 5.098592 3.017627 0.000000 14 H 5.949017 5.349966 3.961053 0.000000 15 H 5.005578 2.889011 1.831965 4.466484 0.000000 16 H 5.911447 5.378062 4.461129 1.834260 4.182039 17 S 6.699009 5.160561 2.886627 2.658688 2.933132 18 O 7.385400 5.842557 3.891321 3.669347 3.280155 19 O 7.462959 5.886371 3.178557 2.908580 3.881631 16 17 18 19 16 H 0.000000 17 S 2.691642 0.000000 18 O 2.992855 1.419798 0.000000 19 O 3.649056 1.420398 2.556280 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 -0.920616 0.758371 -0.040936 2 6 0 -0.824676 -0.657789 -0.048154 3 6 0 -2.022225 -1.410727 -0.005539 4 6 0 -3.274322 -0.806893 0.033364 5 6 0 -3.366715 0.589096 0.041424 6 6 0 -2.204198 1.351302 0.009887 7 6 0 0.184597 1.680513 -0.064027 8 6 0 0.388457 -1.452108 -0.077191 9 1 0 -1.956542 -2.499451 -0.008921 10 1 0 -4.175969 -1.416353 0.057038 11 1 0 -4.340437 1.074688 0.071349 12 1 0 -2.277091 2.439458 0.017916 13 1 0 0.543993 2.079379 -0.990997 14 1 0 0.708507 -1.878185 -1.014705 15 1 0 0.481159 2.179957 0.837126 16 1 0 0.654402 -1.998432 0.814810 17 16 0 2.272168 0.003157 0.026514 18 8 0 2.853685 -0.032766 1.321262 19 8 0 2.926999 -0.010004 -1.233865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3268493 0.5449663 0.4893616 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 327.3440298460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002341 0.000848 -0.005500 Ang= -0.69 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) = 0.731403701424E-01 A.U. after 20 cycles NFock= 19 Conv=0.40D-08 -V/T= 1.0021 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 -0.001800192 0.001388023 -0.000794268 2 6 -0.000390667 -0.002965305 -0.001020310 3 6 -0.000844472 0.000080082 0.001436549 4 6 0.000462379 -0.000375358 0.000042206 5 6 0.000391781 0.000429254 0.000016347 6 6 -0.000882957 -0.000100542 0.001522673 7 6 0.040545402 -0.033808005 0.002142174 8 6 0.046961483 0.033717279 0.002568790 9 1 0.000032604 0.000019807 -0.000066223 10 1 -0.000014881 0.000006124 -0.000126193 11 1 0.000001240 -0.000016853 -0.000116210 12 1 -0.000001419 -0.000029786 -0.000041222 13 1 -0.000103264 0.000316154 -0.001257293 14 1 -0.001576113 -0.000791185 -0.000414000 15 1 -0.001896544 0.002986121 0.000440263 16 1 -0.002510385 -0.002720383 -0.000629636 17 16 -0.080097211 0.002962133 -0.003968280 18 8 0.000702015 -0.000598672 -0.000048894 19 8 0.001021201 -0.000498886 0.000313528 ------------------------------------------------------------------- Cartesian Forces: Max 0.080097211 RMS 0.014889565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049057741 RMS 0.006562000 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04834 -0.00499 -0.00339 0.00416 0.00913 Eigenvalues --- 0.01060 0.01144 0.01240 0.01746 0.02191 Eigenvalues --- 0.02210 0.02645 0.02696 0.02786 0.02949 Eigenvalues --- 0.03394 0.03401 0.03555 0.04172 0.04475 Eigenvalues --- 0.05009 0.05062 0.05175 0.06165 0.08685 Eigenvalues --- 0.10835 0.10906 0.11275 0.11278 0.13103 Eigenvalues --- 0.15041 0.15299 0.16490 0.23013 0.25712 Eigenvalues --- 0.25779 0.26211 0.26504 0.27066 0.27160 Eigenvalues --- 0.27770 0.28123 0.39324 0.40180 0.47302 Eigenvalues --- 0.50039 0.51313 0.52585 0.53457 0.54334 Eigenvalues --- 0.68215 Eigenvectors required to have negative eigenvalues: R15 R18 A31 D12 D9 1 -0.68846 -0.60081 0.17805 0.12682 0.12086 A23 A29 D22 D19 A30 1 0.11462 0.10346 -0.09722 -0.09183 0.08827 RFO step: Lambda0=4.514106251D-02 Lambda=-1.71253612D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.05201020 RMS(Int)= 0.00566377 Iteration 2 RMS(Cart)= 0.00790378 RMS(Int)= 0.00066636 Iteration 3 RMS(Cart)= 0.00002411 RMS(Int)= 0.00066619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68232 -0.00206 0.00000 0.00490 0.00476 2.68708 R2 2.67363 0.00020 0.00000 0.00300 0.00294 2.67658 R3 2.72040 -0.00016 0.00000 -0.01521 -0.01553 2.70487 R4 2.67438 0.00013 0.00000 0.00428 0.00426 2.67865 R5 2.74074 -0.00181 0.00000 -0.01028 -0.01005 2.73069 R6 2.62793 -0.00016 0.00000 -0.00292 -0.00287 2.62505 R7 2.06114 -0.00002 0.00000 0.00043 0.00043 2.06157 R8 2.64385 0.00079 0.00000 0.00219 0.00226 2.64611 R9 2.05708 0.00001 0.00000 0.00025 0.00025 2.05733 R10 2.62760 -0.00019 0.00000 -0.00301 -0.00299 2.62461 R11 2.05696 -0.00001 0.00000 -0.00003 -0.00003 2.05693 R12 2.06098 -0.00003 0.00000 0.00017 0.00017 2.06115 R13 2.02433 0.00116 0.00000 -0.00187 -0.00187 2.02246 R14 2.02604 0.00120 0.00000 0.00031 0.00031 2.02635 R15 5.06350 -0.04565 0.00000 0.25875 0.25852 5.32203 R16 2.03785 0.00023 0.00000 -0.00065 -0.00065 2.03719 R17 2.03956 0.00031 0.00000 0.00191 0.00191 2.04146 R18 4.50252 -0.04906 0.00000 -0.01115 -0.01078 4.49173 R19 2.68303 0.00026 0.00000 -0.00211 -0.00211 2.68092 R20 2.68416 0.00022 0.00000 -0.00084 -0.00084 2.68333 A1 2.07102 0.00076 0.00000 0.00108 0.00125 2.07227 A2 2.19829 -0.00457 0.00000 -0.00579 -0.00669 2.19160 A3 2.01379 0.00381 0.00000 0.00449 0.00508 2.01887 A4 2.06401 0.00059 0.00000 -0.00558 -0.00562 2.05839 A5 2.21812 -0.00410 0.00000 0.00761 0.00733 2.22546 A6 2.00096 0.00351 0.00000 -0.00228 -0.00212 1.99884 A7 2.13143 -0.00079 0.00000 0.00364 0.00357 2.13499 A8 2.07146 0.00036 0.00000 -0.00306 -0.00304 2.06842 A9 2.08029 0.00043 0.00000 -0.00063 -0.00060 2.07968 A10 2.08619 0.00017 0.00000 0.00032 0.00034 2.08653 A11 2.09818 -0.00007 0.00000 0.00059 0.00059 2.09877 A12 2.09881 -0.00010 0.00000 -0.00092 -0.00092 2.09789 A13 2.08474 0.00012 0.00000 -0.00098 -0.00100 2.08374 A14 2.09944 -0.00007 0.00000 -0.00032 -0.00032 2.09912 A15 2.09900 -0.00005 0.00000 0.00131 0.00131 2.10032 A16 2.12892 -0.00086 0.00000 0.00134 0.00118 2.13010 A17 2.07035 0.00043 0.00000 -0.00226 -0.00220 2.06816 A18 2.08389 0.00043 0.00000 0.00086 0.00092 2.08481 A19 2.10594 0.00006 0.00000 0.02555 0.02179 2.12773 A20 2.09126 -0.00061 0.00000 0.00390 0.00287 2.09413 A21 1.76869 -0.00102 0.00000 -0.01356 -0.01413 1.75455 A22 2.05001 0.00004 0.00000 0.00409 0.00101 2.05102 A23 1.57174 0.00070 0.00000 -0.09312 -0.09261 1.47913 A24 1.61852 0.00215 0.00000 -0.01152 -0.01044 1.60808 A25 2.07378 -0.00055 0.00000 0.01363 0.01447 2.08825 A26 2.05645 -0.00106 0.00000 -0.01052 -0.01051 2.04594 A27 1.90278 0.00004 0.00000 0.05320 0.05326 1.95604 A28 2.03240 -0.00006 0.00000 0.00645 0.00548 2.03788 A29 1.61534 0.00130 0.00000 -0.05860 -0.05800 1.55733 A30 1.64927 0.00203 0.00000 -0.01514 -0.01581 1.63346 A31 1.33350 0.00962 0.00000 -0.04678 -0.04710 1.28640 A32 1.94524 -0.00117 0.00000 0.03292 0.03269 1.97793 A33 1.91239 -0.00170 0.00000 -0.01471 -0.01587 1.89653 A34 1.92629 -0.00183 0.00000 0.00989 0.01009 1.93637 A35 1.89674 -0.00212 0.00000 -0.02700 -0.02707 1.86967 A36 2.23971 0.00085 0.00000 0.01600 0.01575 2.25546 D1 0.00124 -0.00001 0.00000 0.00094 0.00132 0.00256 D2 -3.12468 0.00018 0.00000 0.02112 0.02174 -3.10294 D3 3.12817 -0.00022 0.00000 -0.01868 -0.01783 3.11034 D4 0.00225 -0.00003 0.00000 0.00150 0.00258 0.00483 D5 -0.00953 -0.00015 0.00000 -0.01235 -0.01258 -0.02211 D6 3.13897 -0.00004 0.00000 -0.00287 -0.00292 3.13605 D7 -3.13799 0.00011 0.00000 0.00531 0.00481 -3.13319 D8 0.01051 0.00022 0.00000 0.01479 0.01447 0.02498 D9 1.63547 0.00011 0.00000 -0.15457 -0.15525 1.48022 D10 -1.79827 -0.00186 0.00000 -0.02101 -0.02074 -1.81901 D11 -0.05561 -0.00011 0.00000 -0.04192 -0.04101 -0.09662 D12 -1.52037 -0.00011 0.00000 -0.17365 -0.17391 -1.69427 D13 1.32908 -0.00209 0.00000 -0.04009 -0.03941 1.28968 D14 3.07174 -0.00034 0.00000 -0.06100 -0.05967 3.01207 D15 0.00784 0.00017 0.00000 0.01103 0.01073 0.01857 D16 -3.13964 0.00003 0.00000 0.00216 0.00207 -3.13758 D17 3.13568 -0.00007 0.00000 -0.00659 -0.00697 3.12870 D18 -0.01181 -0.00021 0.00000 -0.01546 -0.01564 -0.02745 D19 -1.75495 -0.00108 0.00000 0.08291 0.08292 -1.67203 D20 1.91187 0.00229 0.00000 0.06186 0.06205 1.97392 D21 0.06174 0.00029 0.00000 0.05154 0.05279 0.11453 D22 1.40183 -0.00087 0.00000 0.10249 0.10277 1.50460 D23 -1.21453 0.00250 0.00000 0.08145 0.08191 -1.13263 D24 -3.06467 0.00050 0.00000 0.07113 0.07265 -2.99202 D25 -0.00877 -0.00015 0.00000 -0.01176 -0.01175 -0.02052 D26 3.13247 -0.00017 0.00000 -0.01303 -0.01294 3.11953 D27 3.13874 -0.00002 0.00000 -0.00284 -0.00302 3.13572 D28 -0.00320 -0.00004 0.00000 -0.00412 -0.00421 -0.00742 D29 0.00041 -0.00001 0.00000 0.00022 0.00035 0.00076 D30 3.14118 -0.00001 0.00000 -0.00116 -0.00114 3.14004 D31 -3.14083 0.00001 0.00000 0.00149 0.00154 -3.13929 D32 -0.00006 0.00001 0.00000 0.00012 0.00005 -0.00001 D33 0.00877 0.00016 0.00000 0.01187 0.01182 0.02059 D34 -3.13978 0.00005 0.00000 0.00230 0.00206 -3.13772 D35 -3.13200 0.00016 0.00000 0.01324 0.01331 -3.11868 D36 0.00264 0.00005 0.00000 0.00367 0.00355 0.00619 D37 0.05979 0.00061 0.00000 0.04607 0.04536 0.10515 D38 -1.80492 -0.00081 0.00000 0.05555 0.05595 -1.74897 D39 1.89739 0.00150 0.00000 0.00522 0.00556 1.90295 D40 -2.05822 0.00050 0.00000 0.04341 0.04241 -2.01580 D41 2.36026 -0.00092 0.00000 0.05289 0.05301 2.41326 D42 -0.22062 0.00140 0.00000 0.00256 0.00262 -0.21800 D43 2.17432 0.00036 0.00000 0.04467 0.04335 2.21767 D44 0.30961 -0.00105 0.00000 0.05415 0.05394 0.36355 D45 -2.27127 0.00126 0.00000 0.00383 0.00355 -2.26771 D46 -0.06049 -0.00065 0.00000 -0.04764 -0.04737 -0.10786 D47 1.82719 0.00132 0.00000 -0.02814 -0.02811 1.79908 D48 -1.91722 -0.00187 0.00000 -0.02292 -0.02320 -1.94042 D49 2.06391 -0.00068 0.00000 -0.04401 -0.04428 2.01964 D50 -2.33160 0.00130 0.00000 -0.02451 -0.02501 -2.35661 D51 0.20717 -0.00189 0.00000 -0.01929 -0.02011 0.18707 D52 -2.18092 -0.00041 0.00000 -0.04535 -0.04465 -2.22558 D53 -0.29325 0.00156 0.00000 -0.02585 -0.02539 -0.31864 D54 2.24552 -0.00163 0.00000 -0.02063 -0.02049 2.22504 Item Value Threshold Converged? Maximum Force 0.049058 0.000450 NO RMS Force 0.006562 0.000300 NO Maximum Displacement 0.190963 0.001800 NO RMS Displacement 0.056016 0.001200 NO Predicted change in Energy= 9.619964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900382 0.793483 -0.065176 2 6 0 -0.832126 -0.626818 -0.063329 3 6 0 -2.048942 -1.350049 0.011100 4 6 0 -3.285911 -0.719785 0.059294 5 6 0 -3.348671 0.679072 0.059277 6 6 0 -2.171299 1.414170 0.010078 7 6 0 0.222154 1.680949 -0.098300 8 6 0 0.354763 -1.450682 -0.088194 9 1 0 -2.007267 -2.440175 0.017002 10 1 0 -4.200657 -1.309012 0.095382 11 1 0 -4.311697 1.185111 0.095307 12 1 0 -2.218866 2.503839 0.013688 13 1 0 0.691933 1.964857 -1.017061 14 1 0 0.717743 -1.834736 -1.027826 15 1 0 0.525694 2.194602 0.792679 16 1 0 0.565867 -2.039938 0.792291 17 16 0 2.341325 -0.161572 0.115610 18 8 0 2.874252 -0.255037 1.427064 19 8 0 3.013136 -0.228449 -1.133578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421941 0.000000 3 C 2.433051 1.417478 0.000000 4 C 2.827759 2.458605 1.389118 0.000000 5 C 2.454119 2.837848 2.410176 1.400263 0.000000 6 C 1.416385 2.442213 2.766926 2.408017 1.388883 7 C 1.431356 2.537423 3.789036 4.253808 3.712059 8 C 2.571420 1.445018 2.407859 3.716245 4.274696 9 H 3.418844 2.162331 1.090938 2.143936 3.395711 10 H 3.916386 3.440579 2.153757 1.088693 2.163252 11 H 3.437470 3.926279 3.399145 2.163830 1.088482 12 H 2.161004 3.424908 3.857634 3.395941 2.146699 13 H 2.194007 3.154225 4.422455 4.918240 4.374726 14 H 3.233042 2.188930 2.994801 4.295834 4.902728 15 H 2.175487 3.246049 4.450188 4.853848 4.224384 16 H 3.303546 2.164112 2.814859 4.137183 4.822234 17 S 3.384299 3.212361 4.549488 5.655135 5.752035 18 O 4.192140 4.012073 5.238497 6.327274 6.439579 19 O 4.183473 4.011255 5.309699 6.429801 6.535984 6 7 8 9 10 6 C 0.000000 7 C 2.410713 0.000000 8 C 3.820737 3.134454 0.000000 9 H 3.857840 4.686927 2.563075 0.000000 10 H 3.397248 5.342157 4.561319 2.469136 0.000000 11 H 2.154306 4.564992 5.362549 4.296420 2.496593 12 H 1.090713 2.578424 4.719342 4.948542 4.297907 13 H 3.091338 1.070242 3.555613 5.268707 5.991092 14 H 4.469810 3.670105 1.078035 2.980588 5.072341 15 H 2.914672 1.072296 3.754098 5.338420 5.924520 16 H 4.476025 3.841392 1.080296 2.717036 4.872340 17 S 4.780991 2.816297 2.376924 4.910398 6.641879 18 O 5.500154 3.620553 3.173861 5.531034 7.275891 19 O 5.557383 3.536549 3.107028 5.605356 7.397078 11 12 13 14 15 11 H 0.000000 12 H 2.475005 0.000000 13 H 5.184754 3.134597 0.000000 14 H 5.972953 5.341504 3.799696 0.000000 15 H 4.990567 2.869681 1.831823 4.425685 0.000000 16 H 5.888749 5.385803 4.396365 1.837933 4.234731 17 S 6.787980 5.283006 2.919784 2.596717 3.050655 18 O 7.448857 5.962289 3.957801 3.629389 3.452376 19 O 7.560521 6.012942 3.195646 2.803599 3.971021 16 17 18 19 16 H 0.000000 17 S 2.671779 0.000000 18 O 2.986210 1.418682 0.000000 19 O 3.602719 1.419955 2.564543 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 -0.972574 0.783754 -0.072889 2 6 0 -0.825061 -0.630349 -0.094554 3 6 0 -1.998427 -1.421720 -0.015902 4 6 0 -3.267890 -0.862613 0.058345 5 6 0 -3.408694 0.530362 0.081427 6 6 0 -2.275019 1.330985 0.028700 7 6 0 0.098066 1.733169 -0.106407 8 6 0 0.405543 -1.385892 -0.147912 9 1 0 -1.895841 -2.507758 -0.027908 10 1 0 -4.147704 -1.502686 0.096887 11 1 0 -4.397895 0.981000 0.137985 12 1 0 -2.383332 2.416093 0.050285 13 1 0 0.538504 2.056887 -1.026536 14 1 0 0.776387 -1.734678 -1.098166 15 1 0 0.384724 2.249448 0.788636 16 1 0 0.661388 -1.975682 0.720264 17 16 0 2.319613 0.009340 0.050655 18 8 0 2.875009 -0.073993 1.353440 19 8 0 2.976778 -0.000788 -1.208037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3201551 0.5324739 0.4798622 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 326.3736739252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005789 0.000706 -0.005516 Ang= -0.92 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) = 0.822554776648E-01 A.U. after 21 cycles NFock= 20 Conv=0.47D-08 -V/T= 1.0024 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 0.002151324 0.003636102 -0.002538645 2 6 0.002889551 -0.005031654 -0.003348615 3 6 -0.003792787 -0.000161371 0.004134571 4 6 0.002009873 -0.002909782 0.000085585 5 6 0.001768788 0.003192299 0.000021660 6 6 -0.004165232 -0.000130574 0.004339072 7 6 0.029548483 -0.027863186 0.003051047 8 6 0.036493327 0.027069022 0.003865674 9 1 0.000028426 -0.000003048 -0.000175035 10 1 -0.000066090 -0.000006449 -0.000350299 11 1 -0.000046914 -0.000017090 -0.000314625 12 1 0.000021319 -0.000000422 -0.000134614 13 1 0.001464731 -0.002037699 -0.001213966 14 1 -0.000732746 0.000803282 -0.000782182 15 1 -0.003703181 0.005513013 -0.000481194 16 1 -0.003378142 -0.004470534 -0.001641975 17 16 -0.062202296 0.003882632 -0.004971904 18 8 0.000491620 -0.000900052 0.000275157 19 8 0.001219945 -0.000564488 0.000180290 ------------------------------------------------------------------- Cartesian Forces: Max 0.062202296 RMS 0.011773512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037913873 RMS 0.005110796 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05474 -0.00872 -0.00051 0.00416 0.00882 Eigenvalues --- 0.01059 0.01143 0.01240 0.01745 0.02186 Eigenvalues --- 0.02203 0.02644 0.02689 0.02783 0.02948 Eigenvalues --- 0.03389 0.03422 0.03539 0.04153 0.04453 Eigenvalues --- 0.04954 0.05006 0.05157 0.06158 0.08668 Eigenvalues --- 0.10724 0.10906 0.11269 0.11273 0.13030 Eigenvalues --- 0.15039 0.15295 0.16478 0.22908 0.25711 Eigenvalues --- 0.25778 0.26210 0.26497 0.27050 0.27157 Eigenvalues --- 0.27770 0.28123 0.39136 0.40099 0.47253 Eigenvalues --- 0.50039 0.51310 0.52562 0.53445 0.54331 Eigenvalues --- 0.68197 Eigenvectors required to have negative eigenvalues: R15 R18 A31 D12 D9 1 0.66355 0.60061 -0.17173 -0.16583 -0.15345 A23 D22 D19 A29 A30 1 -0.13331 0.12855 0.11637 -0.11357 -0.07817 RFO step: Lambda0=2.665246713D-02 Lambda=-2.61806658D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.06485619 RMS(Int)= 0.00410192 Iteration 2 RMS(Cart)= 0.00424275 RMS(Int)= 0.00077343 Iteration 3 RMS(Cart)= 0.00002783 RMS(Int)= 0.00077292 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68708 0.00037 0.00000 0.00351 0.00344 2.69052 R2 2.67658 0.00239 0.00000 0.01879 0.01874 2.69532 R3 2.70487 -0.00220 0.00000 -0.02528 -0.02572 2.67916 R4 2.67865 0.00209 0.00000 0.01903 0.01902 2.69767 R5 2.73069 -0.00355 0.00000 -0.02213 -0.02172 2.70897 R6 2.62505 -0.00170 0.00000 -0.01640 -0.01636 2.60869 R7 2.06157 0.00000 0.00000 0.00048 0.00048 2.06205 R8 2.64611 0.00270 0.00000 0.01673 0.01679 2.66291 R9 2.05733 0.00005 0.00000 0.00058 0.00058 2.05791 R10 2.62461 -0.00186 0.00000 -0.01702 -0.01701 2.60760 R11 2.05693 0.00002 0.00000 0.00022 0.00022 2.05715 R12 2.06115 0.00000 0.00000 0.00021 0.00021 2.06136 R13 2.02246 0.00114 0.00000 0.00222 0.00222 2.02468 R14 2.02635 0.00119 0.00000 0.00520 0.00520 2.03155 R15 5.32203 -0.03428 0.00000 0.22249 0.22211 5.54414 R16 2.03719 0.00015 0.00000 -0.00017 -0.00017 2.03703 R17 2.04146 0.00044 0.00000 0.00472 0.00472 2.04619 R18 4.49173 -0.03791 0.00000 -0.02463 -0.02414 4.46760 R19 2.68092 0.00050 0.00000 -0.00151 -0.00151 2.67941 R20 2.68333 0.00045 0.00000 0.00057 0.00057 2.68390 A1 2.07227 0.00015 0.00000 -0.00056 -0.00038 2.07189 A2 2.19160 -0.00306 0.00000 -0.00718 -0.00846 2.18314 A3 2.01887 0.00289 0.00000 0.00689 0.00759 2.02646 A4 2.05839 0.00010 0.00000 -0.00679 -0.00692 2.05147 A5 2.22546 -0.00288 0.00000 0.00400 0.00368 2.22914 A6 1.99884 0.00276 0.00000 0.00184 0.00181 2.00066 A7 2.13499 -0.00058 0.00000 0.00357 0.00347 2.13846 A8 2.06842 0.00025 0.00000 -0.00839 -0.00841 2.06001 A9 2.07968 0.00033 0.00000 0.00461 0.00461 2.08430 A10 2.08653 0.00050 0.00000 0.00160 0.00158 2.08810 A11 2.09877 -0.00023 0.00000 0.00500 0.00501 2.10378 A12 2.09789 -0.00028 0.00000 -0.00660 -0.00659 2.09129 A13 2.08374 0.00043 0.00000 0.00006 0.00002 2.08376 A14 2.09912 -0.00025 0.00000 -0.00606 -0.00604 2.09309 A15 2.10032 -0.00018 0.00000 0.00599 0.00601 2.10633 A16 2.13010 -0.00062 0.00000 0.00143 0.00122 2.13131 A17 2.06816 0.00027 0.00000 -0.00774 -0.00768 2.06048 A18 2.08481 0.00034 0.00000 0.00608 0.00612 2.09094 A19 2.12773 0.00032 0.00000 0.02553 0.02068 2.14841 A20 2.09413 -0.00089 0.00000 -0.00707 -0.00719 2.08694 A21 1.75455 -0.00117 0.00000 -0.01421 -0.01457 1.73998 A22 2.05102 0.00027 0.00000 -0.00496 -0.00441 2.04661 A23 1.47913 -0.00032 0.00000 -0.12230 -0.12174 1.35739 A24 1.60808 0.00361 0.00000 0.04936 0.05038 1.65846 A25 2.08825 -0.00034 0.00000 0.02220 0.02330 2.11156 A26 2.04594 -0.00135 0.00000 -0.01950 -0.02033 2.02561 A27 1.95604 0.00001 0.00000 0.05043 0.05028 2.00632 A28 2.03788 -0.00001 0.00000 -0.00144 -0.00158 2.03630 A29 1.55733 0.00090 0.00000 -0.06692 -0.06620 1.49113 A30 1.63346 0.00267 0.00000 0.01215 0.01167 1.64513 A31 1.28640 0.00689 0.00000 -0.04435 -0.04507 1.24132 A32 1.97793 -0.00013 0.00000 0.05231 0.05238 2.03031 A33 1.89653 -0.00143 0.00000 -0.03211 -0.03380 1.86273 A34 1.93637 -0.00115 0.00000 0.01959 0.01994 1.95631 A35 1.86967 -0.00180 0.00000 -0.04029 -0.04063 1.82904 A36 2.25546 0.00041 0.00000 0.01308 0.01285 2.26832 D1 0.00256 -0.00009 0.00000 -0.00176 -0.00133 0.00123 D2 -3.10294 0.00042 0.00000 0.03244 0.03321 -3.06974 D3 3.11034 -0.00058 0.00000 -0.03364 -0.03267 3.07767 D4 0.00483 -0.00007 0.00000 0.00056 0.00187 0.00670 D5 -0.02211 -0.00031 0.00000 -0.01854 -0.01880 -0.04091 D6 3.13605 -0.00004 0.00000 -0.00267 -0.00279 3.13327 D7 -3.13319 0.00024 0.00000 0.01049 0.01005 -3.12314 D8 0.02498 0.00051 0.00000 0.02637 0.02606 0.05104 D9 1.48022 -0.00153 0.00000 -0.19694 -0.19751 1.28271 D10 -1.81901 -0.00380 0.00000 -0.09493 -0.09462 -1.91363 D11 -0.09662 -0.00048 0.00000 -0.04698 -0.04582 -0.14244 D12 -1.69427 -0.00205 0.00000 -0.22808 -0.22824 -1.92251 D13 1.28968 -0.00432 0.00000 -0.12607 -0.12535 1.16433 D14 3.01207 -0.00100 0.00000 -0.07812 -0.07655 2.93552 D15 0.01857 0.00044 0.00000 0.02100 0.02069 0.03927 D16 -3.13758 0.00007 0.00000 0.00402 0.00398 -3.13360 D17 3.12870 -0.00012 0.00000 -0.00875 -0.00929 3.11941 D18 -0.02745 -0.00049 0.00000 -0.02573 -0.02600 -0.05345 D19 -1.67203 -0.00001 0.00000 0.10590 0.10577 -1.56626 D20 1.97392 0.00357 0.00000 0.10396 0.10376 2.07768 D21 0.11453 0.00096 0.00000 0.06670 0.06797 0.18250 D22 1.50460 0.00053 0.00000 0.13927 0.13961 1.64422 D23 -1.13263 0.00411 0.00000 0.13733 0.13760 -0.99503 D24 -2.99202 0.00150 0.00000 0.10007 0.10182 -2.89020 D25 -0.02052 -0.00038 0.00000 -0.02013 -0.02019 -0.04071 D26 3.11953 -0.00046 0.00000 -0.02359 -0.02354 3.09599 D27 3.13572 -0.00001 0.00000 -0.00294 -0.00314 3.13258 D28 -0.00742 -0.00009 0.00000 -0.00639 -0.00650 -0.01392 D29 0.00076 -0.00003 0.00000 -0.00061 -0.00047 0.00029 D30 3.14004 -0.00006 0.00000 -0.00307 -0.00303 3.13701 D31 -3.13929 0.00005 0.00000 0.00283 0.00285 -3.13644 D32 -0.00001 0.00002 0.00000 0.00037 0.00029 0.00028 D33 0.02059 0.00038 0.00000 0.01995 0.01994 0.04054 D34 -3.13772 0.00010 0.00000 0.00380 0.00353 -3.13420 D35 -3.11868 0.00040 0.00000 0.02242 0.02254 -3.09615 D36 0.00619 0.00013 0.00000 0.00627 0.00612 0.01231 D37 0.10515 0.00118 0.00000 0.05382 0.05299 0.15813 D38 -1.74897 -0.00008 0.00000 0.05770 0.05855 -1.69043 D39 1.90295 0.00148 0.00000 0.00512 0.00602 1.90897 D40 -2.01580 0.00091 0.00000 0.04771 0.04481 -1.97100 D41 2.41326 -0.00035 0.00000 0.05159 0.05036 2.46363 D42 -0.21800 0.00121 0.00000 -0.00099 -0.00216 -0.22017 D43 2.21767 0.00094 0.00000 0.05615 0.05533 2.27300 D44 0.36355 -0.00031 0.00000 0.06003 0.06089 0.42444 D45 -2.26771 0.00125 0.00000 0.00745 0.00836 -2.25935 D46 -0.10786 -0.00130 0.00000 -0.05798 -0.05783 -0.16568 D47 1.79908 0.00086 0.00000 -0.01812 -0.01810 1.78098 D48 -1.94042 -0.00183 0.00000 -0.02184 -0.02226 -1.96268 D49 2.01964 -0.00125 0.00000 -0.05293 -0.05303 1.96660 D50 -2.35661 0.00091 0.00000 -0.01307 -0.01330 -2.36991 D51 0.18707 -0.00177 0.00000 -0.01679 -0.01746 0.16961 D52 -2.22558 -0.00116 0.00000 -0.05842 -0.05836 -2.28394 D53 -0.31864 0.00100 0.00000 -0.01856 -0.01863 -0.33728 D54 2.22504 -0.00168 0.00000 -0.02228 -0.02279 2.20225 Item Value Threshold Converged? Maximum Force 0.037914 0.000450 NO RMS Force 0.005111 0.000300 NO Maximum Displacement 0.228428 0.001800 NO RMS Displacement 0.066887 0.001200 NO Predicted change in Energy=-1.285738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918300 0.820518 -0.110090 2 6 0 -0.826880 -0.600301 -0.106940 3 6 0 -2.041234 -1.339577 0.022276 4 6 0 -3.277350 -0.729451 0.095996 5 6 0 -3.361488 0.677181 0.093148 6 6 0 -2.204149 1.424656 0.016183 7 6 0 0.186333 1.708086 -0.155017 8 6 0 0.360505 -1.402825 -0.139552 9 1 0 -1.979668 -2.428973 0.033292 10 1 0 -4.186548 -1.326265 0.151639 11 1 0 -4.334116 1.163151 0.146783 12 1 0 -2.261024 2.513987 0.020473 13 1 0 0.769928 1.871520 -1.038553 14 1 0 0.794513 -1.713857 -1.075963 15 1 0 0.435584 2.289380 0.714295 16 1 0 0.516050 -2.056850 0.709272 17 16 0 2.377706 -0.213003 0.183604 18 8 0 2.882010 -0.366082 1.499900 19 8 0 3.049175 -0.291466 -1.065438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423761 0.000000 3 C 2.438138 1.427544 0.000000 4 C 2.830194 2.462249 1.380460 0.000000 5 C 2.455814 2.845388 2.411516 1.409150 0.000000 6 C 1.426301 2.452036 2.769037 2.407968 1.379883 7 C 1.417748 2.521421 3.779119 4.242841 3.702889 8 C 2.565047 1.433524 2.408016 3.707143 4.270106 9 H 3.421441 2.166247 1.091190 2.139226 3.400177 10 H 3.919009 3.446920 2.149252 1.089001 2.167474 11 H 3.442554 3.933807 3.396536 2.168242 1.088599 12 H 2.165130 3.431004 3.859827 3.399781 2.142465 13 H 2.194711 3.086680 4.397628 4.942946 4.446998 14 H 3.207756 2.192699 3.063932 4.350013 4.935204 15 H 2.161057 3.258604 4.447792 4.825093 4.171663 16 H 3.317825 2.142708 2.743382 4.065462 4.784333 17 S 3.466710 3.240955 4.563139 5.679266 5.808525 18 O 4.294467 4.048785 5.231578 6.327773 6.484491 19 O 4.229663 4.004735 5.309795 6.447145 6.586137 6 7 8 9 10 6 C 0.000000 7 C 2.413306 0.000000 8 C 3.820517 3.115822 0.000000 9 H 3.860200 4.673573 2.561106 0.000000 10 H 3.393497 5.331362 4.557011 2.469877 0.000000 11 H 2.149930 4.563168 5.357768 4.296471 2.493790 12 H 1.090822 2.582601 4.715870 4.950977 4.297951 13 H 3.187050 1.071414 3.420111 5.215684 6.017394 14 H 4.476050 3.595514 1.077947 3.072120 5.144726 15 H 2.864140 1.075050 3.790392 5.344162 5.895217 16 H 4.472219 3.876913 1.082795 2.612285 4.791570 17 S 4.868609 2.933831 2.364150 4.890790 6.658064 18 O 5.592600 3.782540 3.181294 5.481092 7.259771 19 O 5.631375 3.608731 3.053085 5.573634 7.409978 11 12 13 14 15 11 H 0.000000 12 H 2.477584 0.000000 13 H 5.287539 3.274289 0.000000 14 H 6.006257 5.330398 3.585656 0.000000 15 H 4.933609 2.793480 1.832721 4.399973 0.000000 16 H 5.848838 5.392507 4.307137 1.839090 4.346978 17 S 6.851548 5.383391 2.902388 2.519042 3.211759 18 O 7.499464 6.077360 3.988922 3.578997 3.695086 19 O 7.622229 6.103112 3.142324 2.665859 4.081553 16 17 18 19 16 H 0.000000 17 S 2.672426 0.000000 18 O 3.013562 1.417883 0.000000 19 O 3.561305 1.420258 2.571862 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015518 0.808470 -0.110290 2 6 0 -0.818503 -0.600738 -0.159416 3 6 0 -1.971343 -1.433182 -0.033405 4 6 0 -3.247568 -0.920574 0.085558 5 6 0 -3.436261 0.475033 0.134342 6 6 0 -2.339740 1.309583 0.061921 7 6 0 0.018718 1.777583 -0.144711 8 6 0 0.424358 -1.310150 -0.243216 9 1 0 -1.828599 -2.514609 -0.062316 10 1 0 -4.108377 -1.585597 0.137294 11 1 0 -4.440982 0.884400 0.223790 12 1 0 -2.477469 2.390776 0.106033 13 1 0 0.569207 2.014402 -1.032858 14 1 0 0.859895 -1.555625 -1.198214 15 1 0 0.242800 2.346047 0.739805 16 1 0 0.646561 -1.979140 0.578687 17 16 0 2.353895 0.016263 0.083468 18 8 0 2.896649 -0.143180 1.383617 19 8 0 3.002073 0.031055 -1.180169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3075823 0.5240258 0.4737913 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 325.7735913897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011055 0.000399 -0.005321 Ang= -1.41 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) = 0.808784325872E-01 A.U. after 21 cycles NFock= 20 Conv=0.30D-08 -V/T= 1.0024 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 0.013318781 0.011286257 -0.006223941 2 6 0.012480845 -0.010967004 -0.007845781 3 6 -0.010291139 -0.001230361 0.009301111 4 6 0.005327913 -0.009156284 -0.000009863 5 6 0.004434200 0.009998879 -0.000113753 6 6 -0.011379766 0.000188678 0.009389618 7 6 0.012056230 -0.023609543 0.003520586 8 6 0.014314528 0.018809873 0.003733959 9 1 0.000078739 -0.000106534 -0.000283547 10 1 -0.000222492 0.000029375 -0.000637509 11 1 -0.000191897 -0.000081238 -0.000537984 12 1 0.000123446 0.000118988 -0.000255078 13 1 0.004620247 -0.006324993 0.001045565 14 1 0.002032694 0.004597249 -0.000587852 15 1 -0.006232610 0.009608848 -0.003802045 16 1 -0.003795332 -0.006942658 -0.003792100 17 16 -0.037880788 0.005379646 -0.003376637 18 8 -0.000125137 -0.001232029 0.000753603 19 8 0.001331539 -0.000367148 -0.000278353 ------------------------------------------------------------------- Cartesian Forces: Max 0.037880788 RMS 0.008789422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021667696 RMS 0.004062856 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06702 -0.01176 0.00368 0.00423 0.00889 Eigenvalues --- 0.01058 0.01142 0.01240 0.01744 0.02178 Eigenvalues --- 0.02198 0.02644 0.02679 0.02780 0.02948 Eigenvalues --- 0.03373 0.03444 0.03536 0.04131 0.04419 Eigenvalues --- 0.04866 0.04974 0.05121 0.06150 0.08656 Eigenvalues --- 0.10578 0.10905 0.11256 0.11266 0.12876 Eigenvalues --- 0.15033 0.15288 0.16437 0.22801 0.25710 Eigenvalues --- 0.25777 0.26207 0.26488 0.27031 0.27151 Eigenvalues --- 0.27769 0.28122 0.38796 0.39942 0.47184 Eigenvalues --- 0.50039 0.51307 0.52515 0.53414 0.54320 Eigenvalues --- 0.68157 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.61384 -0.58179 0.21504 0.19503 -0.16682 A31 A23 D19 A29 D44 1 0.15889 0.15605 -0.14570 0.12264 -0.07578 RFO step: Lambda0=4.502859858D-03 Lambda=-3.74626689D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.07902999 RMS(Int)= 0.00768790 Iteration 2 RMS(Cart)= 0.00764702 RMS(Int)= 0.00095900 Iteration 3 RMS(Cart)= 0.00009878 RMS(Int)= 0.00095421 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00095421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69052 0.00640 0.00000 0.00772 0.00740 2.69792 R2 2.69532 0.00755 0.00000 0.04990 0.04986 2.74518 R3 2.67916 -0.00959 0.00000 -0.04403 -0.04416 2.63500 R4 2.69767 0.00681 0.00000 0.04610 0.04606 2.74373 R5 2.70897 -0.00968 0.00000 -0.04827 -0.04841 2.66056 R6 2.60869 -0.00464 0.00000 -0.04041 -0.04036 2.56833 R7 2.06205 0.00011 0.00000 0.00037 0.00037 2.06242 R8 2.66291 0.00802 0.00000 0.04632 0.04642 2.70932 R9 2.05791 0.00014 0.00000 0.00091 0.00091 2.05882 R10 2.60760 -0.00506 0.00000 -0.04189 -0.04184 2.56576 R11 2.05715 0.00011 0.00000 0.00070 0.00070 2.05785 R12 2.06136 0.00011 0.00000 0.00034 0.00034 2.06170 R13 2.02468 0.00069 0.00000 0.00959 0.00959 2.03427 R14 2.03155 0.00068 0.00000 0.01191 0.01191 2.04346 R15 5.54414 -0.02167 0.00000 -0.11898 -0.11883 5.42531 R16 2.03703 0.00000 0.00000 0.00148 0.00148 2.03850 R17 2.04619 0.00068 0.00000 0.00834 0.00834 2.05453 R18 4.46760 -0.02161 0.00000 -0.06043 -0.06032 4.40728 R19 2.67941 0.00079 0.00000 0.00129 0.00129 2.68070 R20 2.68390 0.00089 0.00000 0.00463 0.00463 2.68853 A1 2.07189 -0.00098 0.00000 -0.00712 -0.00702 2.06487 A2 2.18314 -0.00054 0.00000 -0.00011 -0.00152 2.18162 A3 2.02646 0.00147 0.00000 0.00510 0.00574 2.03219 A4 2.05147 -0.00069 0.00000 -0.00453 -0.00448 2.04698 A5 2.22914 -0.00148 0.00000 -0.01180 -0.01323 2.21591 A6 2.00066 0.00212 0.00000 0.01389 0.01448 2.01514 A7 2.13846 -0.00053 0.00000 0.00024 -0.00004 2.13842 A8 2.06001 0.00015 0.00000 -0.01577 -0.01573 2.04428 A9 2.08430 0.00036 0.00000 0.01493 0.01497 2.09927 A10 2.08810 0.00135 0.00000 0.00450 0.00443 2.09253 A11 2.10378 -0.00054 0.00000 0.01231 0.01235 2.11612 A12 2.09129 -0.00080 0.00000 -0.01683 -0.01680 2.07450 A13 2.08376 0.00127 0.00000 0.00410 0.00403 2.08779 A14 2.09309 -0.00078 0.00000 -0.01702 -0.01698 2.07611 A15 2.10633 -0.00049 0.00000 0.01291 0.01295 2.11927 A16 2.13131 -0.00046 0.00000 0.00114 0.00089 2.13221 A17 2.06048 0.00005 0.00000 -0.01641 -0.01635 2.04413 A18 2.09094 0.00039 0.00000 0.01481 0.01487 2.10581 A19 2.14841 0.00059 0.00000 0.02041 0.01765 2.16606 A20 2.08694 -0.00094 0.00000 -0.01659 -0.01907 2.06787 A21 1.73998 -0.00137 0.00000 -0.00481 -0.00520 1.73478 A22 2.04661 0.00025 0.00000 -0.00475 0.00039 2.04700 A23 1.35739 -0.00251 0.00000 -0.11244 -0.11098 1.24642 A24 1.65846 0.00591 0.00000 0.13882 0.13878 1.79724 A25 2.11156 0.00041 0.00000 0.03222 0.03134 2.14289 A26 2.02561 -0.00109 0.00000 -0.01737 -0.01731 2.00830 A27 2.00632 -0.00107 0.00000 -0.01562 -0.01641 1.98991 A28 2.03630 -0.00023 0.00000 -0.01056 -0.00948 2.02682 A29 1.49113 -0.00034 0.00000 -0.05626 -0.05556 1.43558 A30 1.64513 0.00340 0.00000 0.06342 0.06410 1.70922 A31 1.24132 0.00389 0.00000 0.00940 0.00794 1.24926 A32 2.03031 0.00103 0.00000 0.05679 0.05662 2.08693 A33 1.86273 -0.00164 0.00000 -0.05314 -0.05322 1.80951 A34 1.95631 -0.00033 0.00000 0.02664 0.02609 1.98240 A35 1.82904 -0.00165 0.00000 -0.04841 -0.04861 1.78043 A36 2.26832 0.00023 0.00000 0.00440 0.00467 2.27298 D1 0.00123 -0.00034 0.00000 -0.00846 -0.00844 -0.00721 D2 -3.06974 0.00070 0.00000 0.03567 0.03539 -3.03435 D3 3.07767 -0.00130 0.00000 -0.04910 -0.04903 3.02864 D4 0.00670 -0.00025 0.00000 -0.00497 -0.00520 0.00150 D5 -0.04091 -0.00041 0.00000 -0.01804 -0.01804 -0.05895 D6 3.13327 0.00001 0.00000 -0.00188 -0.00201 3.13126 D7 -3.12314 0.00053 0.00000 0.01914 0.01931 -3.10383 D8 0.05104 0.00095 0.00000 0.03529 0.03533 0.08637 D9 1.28271 -0.00501 0.00000 -0.19661 -0.19688 1.08583 D10 -1.91363 -0.00708 0.00000 -0.21749 -0.21644 -2.13008 D11 -0.14244 -0.00118 0.00000 -0.06065 -0.06070 -0.20314 D12 -1.92251 -0.00602 0.00000 -0.23671 -0.23721 -2.15972 D13 1.16433 -0.00809 0.00000 -0.25759 -0.25677 0.90755 D14 2.93552 -0.00220 0.00000 -0.10075 -0.10103 2.83449 D15 0.03927 0.00088 0.00000 0.03004 0.03008 0.06935 D16 -3.13360 0.00018 0.00000 0.00817 0.00842 -3.12518 D17 3.11941 -0.00016 0.00000 -0.00928 -0.00972 3.10970 D18 -0.05345 -0.00086 0.00000 -0.03116 -0.03138 -0.08483 D19 -1.56626 0.00308 0.00000 0.15279 0.15316 -1.41310 D20 2.07768 0.00509 0.00000 0.14740 0.14694 2.22462 D21 0.18250 0.00213 0.00000 0.08736 0.08677 0.26927 D22 1.64422 0.00419 0.00000 0.19643 0.19693 1.84115 D23 -0.99503 0.00620 0.00000 0.19104 0.19071 -0.80431 D24 -2.89020 0.00324 0.00000 0.13100 0.13054 -2.75966 D25 -0.04071 -0.00072 0.00000 -0.02524 -0.02540 -0.06611 D26 3.09599 -0.00088 0.00000 -0.02946 -0.02959 3.06639 D27 3.13258 -0.00001 0.00000 -0.00253 -0.00253 3.13005 D28 -0.01392 -0.00016 0.00000 -0.00675 -0.00673 -0.02064 D29 0.00029 -0.00010 0.00000 -0.00231 -0.00230 -0.00201 D30 3.13701 -0.00009 0.00000 -0.00331 -0.00324 3.13377 D31 -3.13644 0.00006 0.00000 0.00179 0.00171 -3.13473 D32 0.00028 0.00006 0.00000 0.00080 0.00077 0.00105 D33 0.04054 0.00068 0.00000 0.02403 0.02415 0.06469 D34 -3.13420 0.00025 0.00000 0.00702 0.00700 -3.12720 D35 -3.09615 0.00068 0.00000 0.02511 0.02521 -3.07094 D36 0.01231 0.00025 0.00000 0.00811 0.00805 0.02036 D37 0.15813 0.00188 0.00000 0.07144 0.07183 0.22996 D38 -1.69043 0.00085 0.00000 0.04943 0.04925 -1.64117 D39 1.90897 0.00151 0.00000 0.03679 0.03698 1.94595 D40 -1.97100 0.00123 0.00000 0.05722 0.05499 -1.91601 D41 2.46363 0.00021 0.00000 0.03521 0.03242 2.49604 D42 -0.22017 0.00087 0.00000 0.02258 0.02015 -0.20002 D43 2.27300 0.00212 0.00000 0.08837 0.09122 2.36422 D44 0.42444 0.00110 0.00000 0.06636 0.06865 0.49309 D45 -2.25935 0.00176 0.00000 0.05373 0.05638 -2.20297 D46 -0.16568 -0.00210 0.00000 -0.07781 -0.07824 -0.24393 D47 1.78098 0.00027 0.00000 -0.01809 -0.01827 1.76271 D48 -1.96268 -0.00156 0.00000 -0.03657 -0.03702 -1.99971 D49 1.96660 -0.00203 0.00000 -0.07290 -0.07221 1.89439 D50 -2.36991 0.00034 0.00000 -0.01318 -0.01225 -2.38216 D51 0.16961 -0.00149 0.00000 -0.03166 -0.03100 0.13861 D52 -2.28394 -0.00244 0.00000 -0.08925 -0.08982 -2.37376 D53 -0.33728 -0.00008 0.00000 -0.02953 -0.02985 -0.36712 D54 2.20225 -0.00191 0.00000 -0.04801 -0.04860 2.15365 Item Value Threshold Converged? Maximum Force 0.021668 0.000450 NO RMS Force 0.004063 0.000300 NO Maximum Displacement 0.268298 0.001800 NO RMS Displacement 0.083120 0.001200 NO Predicted change in Energy=-2.301447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895448 0.815376 -0.163797 2 6 0 -0.809940 -0.609739 -0.163804 3 6 0 -2.042099 -1.350418 0.039277 4 6 0 -3.252108 -0.740712 0.145541 5 6 0 -3.334041 0.690640 0.138800 6 6 0 -2.198875 1.427296 0.028375 7 6 0 0.195689 1.682019 -0.215273 8 6 0 0.362639 -1.387465 -0.212819 9 1 0 -1.971386 -2.439404 0.054558 10 1 0 -4.171319 -1.319668 0.228208 11 1 0 -4.312054 1.163041 0.217404 12 1 0 -2.240392 2.517489 0.034909 13 1 0 0.890592 1.729542 -1.036055 14 1 0 0.888680 -1.593683 -1.131737 15 1 0 0.322269 2.399747 0.583582 16 1 0 0.449757 -2.139181 0.567797 17 16 0 2.310897 -0.198430 0.266553 18 8 0 2.784971 -0.395169 1.589005 19 8 0 3.003214 -0.251453 -0.975215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427678 0.000000 3 C 2.459006 1.451917 0.000000 4 C 2.840942 2.465164 1.359101 0.000000 5 C 2.460459 2.855459 2.417631 1.433712 0.000000 6 C 1.452686 2.472971 2.782156 2.413149 1.357740 7 C 1.394381 2.503216 3.777322 4.229316 3.683367 8 C 2.537262 1.407907 2.418200 3.689595 4.255303 9 H 3.434956 2.178145 1.091387 2.129338 3.414836 10 H 3.929811 3.457823 2.137807 1.089482 2.179534 11 H 3.455341 3.943713 3.391445 2.180121 1.088968 12 H 2.178427 3.444595 3.872988 3.413456 2.131721 13 H 2.187801 3.020740 4.386704 4.965913 4.506343 14 H 3.150172 2.188687 3.165426 4.416461 4.966263 15 H 2.133457 3.301134 4.466568 4.778131 4.060477 16 H 3.327794 2.112172 2.666613 3.979676 4.744371 17 S 3.390229 3.177106 4.508581 5.590683 5.715951 18 O 4.252437 4.005217 5.158950 6.216857 6.381566 19 O 4.122631 3.914959 5.262329 6.373737 6.503028 6 7 8 9 10 6 C 0.000000 7 C 2.420368 0.000000 8 C 3.813451 3.074022 0.000000 9 H 3.873475 4.664242 2.574052 0.000000 10 H 3.387666 5.317664 4.555862 2.474604 0.000000 11 H 2.138011 4.558102 5.342559 4.299169 2.486719 12 H 1.091002 2.587487 4.699554 4.964226 4.299955 13 H 3.281641 1.076491 3.266832 5.173053 6.043094 14 H 4.472714 3.471364 1.078728 3.209754 5.246725 15 H 2.758637 1.081353 3.870253 5.381273 5.844028 16 H 4.475040 3.908876 1.087211 2.493087 4.705450 17 S 4.799766 2.870949 2.332233 4.837857 6.578584 18 O 5.531335 3.778162 3.177879 5.399663 7.148177 19 O 5.557618 3.492567 2.973955 5.531204 7.352770 11 12 13 14 15 11 H 0.000000 12 H 2.481857 0.000000 13 H 5.381413 3.401600 0.000000 14 H 6.038820 5.296592 3.324603 0.000000 15 H 4.810455 2.623383 1.842658 4.382992 0.000000 16 H 5.805367 5.404206 4.211140 1.838107 4.540745 17 S 6.761620 5.305102 2.726011 2.434060 3.287198 18 O 7.394395 6.012742 3.872210 3.526300 3.858410 19 O 7.545614 6.015213 2.896760 2.509449 4.079972 16 17 18 19 16 H 0.000000 17 S 2.705754 0.000000 18 O 3.088312 1.418566 0.000000 19 O 3.530516 1.422709 2.577500 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 -0.977917 0.811440 -0.164075 2 6 0 -0.788625 -0.601441 -0.242821 3 6 0 -1.956749 -1.441342 -0.047597 4 6 0 -3.204300 -0.929771 0.122891 5 6 0 -3.390687 0.489936 0.195143 6 6 0 -2.316171 1.313825 0.094733 7 6 0 0.044989 1.758459 -0.197510 8 6 0 0.435603 -1.286084 -0.364202 9 1 0 -1.806288 -2.521369 -0.092652 10 1 0 -4.075883 -1.579088 0.198402 11 1 0 -4.397773 0.883479 0.324574 12 1 0 -2.436960 2.396102 0.160864 13 1 0 0.709565 1.899908 -1.032473 14 1 0 0.947419 -1.404848 -1.306324 15 1 0 0.142797 2.441443 0.635131 16 1 0 0.600811 -2.068497 0.372387 17 16 0 2.305380 0.018462 0.127125 18 8 0 2.832114 -0.210390 1.424241 19 8 0 2.962058 0.081308 -1.133401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2844282 0.5382929 0.4867029 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 327.0823860208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010029 0.001587 0.000536 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.601062167049E-01 A.U. after 19 cycles NFock= 18 Conv=0.25D-08 -V/T= 1.0018 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 0.011763968 0.018733739 -0.006617322 2 6 0.009906592 -0.015634547 -0.007542239 3 6 -0.001364586 -0.002431302 0.009517880 4 6 -0.001001710 -0.003223998 0.000131052 5 6 -0.001393068 0.003012899 0.000324063 6 6 -0.001911273 0.002410186 0.009204245 7 6 0.002242522 -0.017396051 0.003135776 8 6 -0.000162231 0.008581054 0.003030407 9 1 0.000317511 -0.000122400 -0.000097340 10 1 -0.000385689 0.000362111 -0.000292375 11 1 -0.000366574 -0.000403195 -0.000209284 12 1 0.000369335 0.000148176 -0.000233159 13 1 0.004847045 -0.006971352 0.005136976 14 1 0.003385975 0.005858282 -0.000237441 15 1 -0.004563022 0.009640848 -0.008808359 16 1 -0.002010931 -0.008144887 -0.006450224 17 16 -0.021119668 0.006305593 -0.000466344 18 8 -0.000551257 -0.001161112 0.000293783 19 8 0.001997061 0.000435958 0.000179905 ------------------------------------------------------------------- Cartesian Forces: Max 0.021119668 RMS 0.006607658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013633500 RMS 0.003424810 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06871 -0.00475 0.00417 0.00862 0.00891 Eigenvalues --- 0.01087 0.01153 0.01243 0.01743 0.02172 Eigenvalues --- 0.02197 0.02643 0.02671 0.02777 0.02954 Eigenvalues --- 0.03368 0.03466 0.03550 0.04134 0.04405 Eigenvalues --- 0.04846 0.04999 0.05114 0.06170 0.08649 Eigenvalues --- 0.10495 0.10905 0.11224 0.11265 0.12597 Eigenvalues --- 0.15020 0.15295 0.16347 0.23062 0.25710 Eigenvalues --- 0.25775 0.26202 0.26488 0.27040 0.27154 Eigenvalues --- 0.27768 0.28121 0.39062 0.39705 0.47143 Eigenvalues --- 0.50039 0.51307 0.52428 0.53416 0.54299 Eigenvalues --- 0.68320 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.59361 -0.57789 0.22806 0.20661 -0.17865 A31 A23 D19 A29 D13 1 0.15808 0.15777 -0.15658 0.11987 0.08596 RFO step: Lambda0=1.292199715D-04 Lambda=-3.06779595D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.06740177 RMS(Int)= 0.00551699 Iteration 2 RMS(Cart)= 0.00720888 RMS(Int)= 0.00061071 Iteration 3 RMS(Cart)= 0.00001536 RMS(Int)= 0.00061059 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69792 0.01271 0.00000 0.03486 0.03447 2.73239 R2 2.74518 0.00422 0.00000 0.01211 0.01205 2.75723 R3 2.63500 -0.01074 0.00000 -0.02929 -0.02948 2.60552 R4 2.74373 0.00400 0.00000 0.00929 0.00926 2.75299 R5 2.66056 -0.00814 0.00000 -0.03194 -0.03209 2.62847 R6 2.56833 0.00219 0.00000 -0.00055 -0.00047 2.56786 R7 2.06242 0.00014 0.00000 -0.00006 -0.00006 2.06236 R8 2.70932 0.00455 0.00000 0.01031 0.01041 2.71973 R9 2.05882 0.00011 0.00000 -0.00009 -0.00009 2.05873 R10 2.56576 0.00233 0.00000 -0.00038 -0.00036 2.56540 R11 2.05785 0.00014 0.00000 0.00000 0.00000 2.05785 R12 2.06170 0.00013 0.00000 0.00003 0.00003 2.06172 R13 2.03427 -0.00110 0.00000 0.00273 0.00273 2.03700 R14 2.04346 -0.00064 0.00000 0.00599 0.00599 2.04945 R15 5.42531 -0.01363 0.00000 -0.24673 -0.24636 5.17894 R16 2.03850 0.00073 0.00000 0.00377 0.00377 2.04227 R17 2.05453 0.00084 0.00000 0.00435 0.00435 2.05888 R18 4.40728 -0.00827 0.00000 -0.00683 -0.00688 4.40040 R19 2.68070 0.00025 0.00000 0.00136 0.00136 2.68206 R20 2.68853 0.00080 0.00000 0.00440 0.00440 2.69293 A1 2.06487 -0.00123 0.00000 -0.00852 -0.00827 2.05660 A2 2.18162 0.00102 0.00000 0.00341 0.00250 2.18412 A3 2.03219 0.00011 0.00000 0.00306 0.00344 2.03563 A4 2.04698 -0.00062 0.00000 -0.00109 -0.00109 2.04589 A5 2.21591 -0.00049 0.00000 -0.01436 -0.01529 2.20062 A6 2.01514 0.00102 0.00000 0.01380 0.01461 2.02975 A7 2.13842 -0.00036 0.00000 0.00046 0.00030 2.13872 A8 2.04428 -0.00016 0.00000 -0.00334 -0.00326 2.04102 A9 2.09927 0.00051 0.00000 0.00258 0.00263 2.10190 A10 2.09253 0.00117 0.00000 0.00223 0.00225 2.09478 A11 2.11612 -0.00007 0.00000 0.00257 0.00256 2.11868 A12 2.07450 -0.00110 0.00000 -0.00480 -0.00481 2.06969 A13 2.08779 0.00119 0.00000 0.00306 0.00301 2.09080 A14 2.07611 -0.00112 0.00000 -0.00522 -0.00520 2.07091 A15 2.11927 -0.00007 0.00000 0.00218 0.00220 2.12147 A16 2.13221 -0.00020 0.00000 0.00296 0.00281 2.13502 A17 2.04413 -0.00033 0.00000 -0.00426 -0.00419 2.03994 A18 2.10581 0.00053 0.00000 0.00125 0.00135 2.10716 A19 2.16606 0.00096 0.00000 0.01968 0.01919 2.18525 A20 2.06787 -0.00044 0.00000 -0.01156 -0.01352 2.05435 A21 1.73478 -0.00178 0.00000 0.00490 0.00364 1.73842 A22 2.04700 -0.00059 0.00000 -0.01169 -0.01051 2.03649 A23 1.24642 -0.00286 0.00000 -0.04479 -0.04317 1.20324 A24 1.79724 0.00588 0.00000 0.09312 0.09295 1.89019 A25 2.14289 0.00047 0.00000 0.01435 0.01360 2.15649 A26 2.00830 0.00056 0.00000 0.01154 0.01218 2.02048 A27 1.98991 -0.00411 0.00000 -0.06031 -0.06041 1.92950 A28 2.02682 -0.00108 0.00000 -0.01740 -0.01742 2.00940 A29 1.43558 0.00048 0.00000 -0.00832 -0.00903 1.42654 A30 1.70922 0.00376 0.00000 0.05058 0.05207 1.76129 A31 1.24926 0.00412 0.00000 0.03840 0.03751 1.28677 A32 2.08693 0.00139 0.00000 0.03206 0.03186 2.11879 A33 1.80951 -0.00215 0.00000 -0.03873 -0.03876 1.77075 A34 1.98240 -0.00022 0.00000 0.01280 0.01222 1.99462 A35 1.78043 -0.00147 0.00000 -0.01995 -0.01968 1.76075 A36 2.27298 0.00003 0.00000 -0.00548 -0.00542 2.26756 D1 -0.00721 -0.00048 0.00000 -0.00873 -0.00921 -0.01642 D2 -3.03435 0.00051 0.00000 0.00851 0.00773 -3.02662 D3 3.02864 -0.00166 0.00000 -0.03253 -0.03344 2.99519 D4 0.00150 -0.00068 0.00000 -0.01529 -0.01651 -0.01500 D5 -0.05895 -0.00009 0.00000 -0.00123 -0.00098 -0.05993 D6 3.13126 -0.00003 0.00000 -0.00020 -0.00019 3.13107 D7 -3.10383 0.00093 0.00000 0.02043 0.02116 -3.08268 D8 0.08637 0.00099 0.00000 0.02147 0.02195 0.10832 D9 1.08583 -0.00653 0.00000 -0.09945 -0.09972 0.98611 D10 -2.13008 -0.00764 0.00000 -0.15851 -0.15781 -2.28789 D11 -0.20314 -0.00189 0.00000 -0.04810 -0.04881 -0.25195 D12 -2.15972 -0.00778 0.00000 -0.12349 -0.12434 -2.28406 D13 0.90755 -0.00888 0.00000 -0.18254 -0.18242 0.72513 D14 2.83449 -0.00313 0.00000 -0.07213 -0.07342 2.76107 D15 0.06935 0.00077 0.00000 0.01371 0.01412 0.08347 D16 -3.12518 0.00033 0.00000 0.00728 0.00747 -3.11771 D17 3.10970 -0.00018 0.00000 -0.00330 -0.00301 3.10669 D18 -0.08483 -0.00062 0.00000 -0.00972 -0.00966 -0.09450 D19 -1.41310 0.00500 0.00000 0.11382 0.11367 -1.29943 D20 2.22462 0.00542 0.00000 0.10015 0.09960 2.32422 D21 0.26927 0.00299 0.00000 0.06840 0.06662 0.33589 D22 1.84115 0.00606 0.00000 0.13160 0.13134 1.97249 D23 -0.80431 0.00648 0.00000 0.11792 0.11726 -0.68705 D24 -2.75966 0.00405 0.00000 0.08618 0.08428 -2.67538 D25 -0.06611 -0.00056 0.00000 -0.00847 -0.00857 -0.07467 D26 3.06639 -0.00056 0.00000 -0.00735 -0.00751 3.05888 D27 3.13005 -0.00008 0.00000 -0.00167 -0.00151 3.12853 D28 -0.02064 -0.00008 0.00000 -0.00055 -0.00046 -0.02110 D29 -0.00201 -0.00012 0.00000 -0.00229 -0.00249 -0.00450 D30 3.13377 0.00005 0.00000 0.00123 0.00121 3.13498 D31 -3.13473 -0.00012 0.00000 -0.00343 -0.00355 -3.13828 D32 0.00105 0.00005 0.00000 0.00010 0.00015 0.00120 D33 0.06469 0.00048 0.00000 0.00733 0.00743 0.07212 D34 -3.12720 0.00039 0.00000 0.00611 0.00645 -3.12075 D35 -3.07094 0.00031 0.00000 0.00374 0.00364 -3.06730 D36 0.02036 0.00021 0.00000 0.00253 0.00266 0.02302 D37 0.22996 0.00270 0.00000 0.05925 0.06012 0.29008 D38 -1.64117 0.00117 0.00000 0.03106 0.03079 -1.61038 D39 1.94595 0.00259 0.00000 0.05709 0.05693 2.00288 D40 -1.91601 0.00111 0.00000 0.03898 0.03922 -1.87679 D41 2.49604 -0.00042 0.00000 0.01079 0.00988 2.50593 D42 -0.20002 0.00099 0.00000 0.03683 0.03603 -0.16399 D43 2.36422 0.00356 0.00000 0.08038 0.08215 2.44638 D44 0.49309 0.00203 0.00000 0.05219 0.05282 0.54591 D45 -2.20297 0.00345 0.00000 0.07822 0.07896 -2.12401 D46 -0.24393 -0.00275 0.00000 -0.06404 -0.06483 -0.30876 D47 1.76271 0.00016 0.00000 -0.01824 -0.01851 1.74419 D48 -1.99971 -0.00154 0.00000 -0.03467 -0.03505 -2.03476 D49 1.89439 -0.00252 0.00000 -0.05930 -0.05943 1.83496 D50 -2.38216 0.00039 0.00000 -0.01349 -0.01311 -2.39527 D51 0.13861 -0.00131 0.00000 -0.02993 -0.02965 0.10896 D52 -2.37376 -0.00390 0.00000 -0.08195 -0.08228 -2.45604 D53 -0.36712 -0.00098 0.00000 -0.03614 -0.03597 -0.40309 D54 2.15365 -0.00269 0.00000 -0.05258 -0.05250 2.10115 Item Value Threshold Converged? Maximum Force 0.013634 0.000450 NO RMS Force 0.003425 0.000300 NO Maximum Displacement 0.243283 0.001800 NO RMS Displacement 0.070442 0.001200 NO Predicted change in Energy=-1.642106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865833 0.800700 -0.197664 2 6 0 -0.801110 -0.643767 -0.200864 3 6 0 -2.040906 -1.366922 0.048679 4 6 0 -3.238617 -0.739411 0.183604 5 6 0 -3.303541 0.698304 0.172924 6 6 0 -2.164761 1.423941 0.033029 7 6 0 0.223664 1.644043 -0.250680 8 6 0 0.356207 -1.411835 -0.274121 9 1 0 -1.982480 -2.456541 0.068052 10 1 0 -4.164881 -1.302212 0.293858 11 1 0 -4.275712 1.177903 0.276456 12 1 0 -2.193924 2.514529 0.042299 13 1 0 0.975999 1.639590 -1.022639 14 1 0 0.931122 -1.541011 -1.180072 15 1 0 0.271775 2.451648 0.471570 16 1 0 0.425865 -2.232545 0.439057 17 16 0 2.216448 -0.146562 0.326657 18 8 0 2.659275 -0.355927 1.658739 19 8 0 2.952456 -0.154097 -0.893574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445920 0.000000 3 C 2.477916 1.456818 0.000000 4 C 2.854367 2.469494 1.358855 0.000000 5 C 2.467841 2.864093 2.423807 1.439219 0.000000 6 C 1.459061 2.487903 2.793653 2.419903 1.357549 7 C 1.378783 2.507333 3.779392 4.225736 3.676280 8 C 2.528743 1.390927 2.419167 3.685705 4.248092 9 H 3.453567 2.180390 1.091356 2.130673 3.421877 10 H 3.943038 3.463128 2.139059 1.089434 2.181420 11 H 3.463285 3.952110 3.394462 2.181807 1.088968 12 H 2.181425 3.460330 3.884470 3.420449 2.132366 13 H 2.185558 3.007848 4.391873 4.987750 4.542009 14 H 3.110914 2.182779 3.220727 4.459697 4.977700 15 H 2.113682 3.344374 4.484284 4.752750 3.993280 16 H 3.357748 2.106937 2.643229 3.965241 4.750702 17 S 3.266906 3.103409 4.437523 5.489050 5.586386 18 O 4.148542 3.938938 5.070118 6.091650 6.234919 19 O 3.996907 3.848231 5.224218 6.311283 6.403241 6 7 8 9 10 6 C 0.000000 7 C 2.415266 0.000000 8 C 3.806736 3.058841 0.000000 9 H 3.884918 4.667275 2.584173 0.000000 10 H 3.391227 5.313781 4.557944 2.479182 0.000000 11 H 2.139137 4.554069 5.335218 4.302503 2.482651 12 H 1.091017 2.586177 4.692507 4.975631 4.302960 13 H 3.320438 1.077936 3.202439 5.169187 6.067620 14 H 4.455002 3.392468 1.080722 3.299255 5.310249 15 H 2.680524 1.084520 3.935693 5.416162 5.814376 16 H 4.499565 3.942659 1.089513 2.447028 4.686316 17 S 4.663441 2.740579 2.328593 4.799362 6.485211 18 O 5.392789 3.684828 3.186692 5.337485 7.023351 19 O 5.434584 3.330605 2.950616 5.529879 7.306480 11 12 13 14 15 11 H 0.000000 12 H 2.485003 0.000000 13 H 5.429665 3.456590 0.000000 14 H 6.051866 5.263791 3.184811 0.000000 15 H 4.726535 2.503577 1.840659 4.370810 0.000000 16 H 5.810544 5.436489 4.175240 1.831688 4.686839 17 S 6.626075 5.158841 2.559229 2.422144 3.248606 18 O 7.235840 5.865656 3.742364 3.528425 3.871950 19 O 7.442420 5.872193 2.672145 2.468077 3.979896 16 17 18 19 16 H 0.000000 17 S 2.751390 0.000000 18 O 3.161872 1.419285 0.000000 19 O 3.532636 1.425036 2.577012 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 -0.915249 0.805374 -0.208632 2 6 0 -0.767392 -0.630144 -0.298692 3 6 0 -1.953631 -1.439014 -0.051946 4 6 0 -3.179971 -0.892794 0.158338 5 6 0 -3.328136 0.536769 0.234159 6 6 0 -2.238895 1.335866 0.100236 7 6 0 0.121140 1.713912 -0.247367 8 6 0 0.428972 -1.322351 -0.454386 9 1 0 -1.831735 -2.522544 -0.098456 10 1 0 -4.067652 -1.515240 0.265352 11 1 0 -4.322043 0.950825 0.397128 12 1 0 -2.330625 2.420486 0.174431 13 1 0 0.844340 1.798147 -1.042245 14 1 0 0.977565 -1.365415 -1.384522 15 1 0 0.148383 2.480712 0.519092 16 1 0 0.571401 -2.176537 0.206765 17 16 0 2.233382 0.015650 0.158970 18 8 0 2.734989 -0.242062 1.461408 19 8 0 2.924415 0.121245 -1.082824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2549622 0.5586338 0.5041665 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 328.5977728010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002592 0.002331 0.004561 Ang= -0.66 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) = 0.451594735973E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0013 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 0.004584136 0.005324124 -0.004818414 2 6 0.002596382 -0.003271854 -0.004736839 3 6 -0.003120048 0.000299646 0.008208449 4 6 0.001888295 -0.003013414 -0.000263710 5 6 0.001766236 0.003137892 0.000113406 6 6 -0.003808640 -0.000634029 0.007835064 7 6 0.004746587 -0.010810036 0.002507167 8 6 0.002382520 0.002996663 0.001815090 9 1 0.000206835 0.000042316 -0.000004623 10 1 -0.000166263 0.000316444 -0.000093214 11 1 -0.000169103 -0.000322058 -0.000074778 12 1 0.000110353 -0.000009239 -0.000343337 13 1 0.003063049 -0.004824522 0.004414918 14 1 0.003446355 0.005600727 0.000415417 15 1 -0.001297911 0.007597419 -0.009206885 16 1 -0.001038860 -0.006558477 -0.007074425 17 16 -0.016675225 0.003910520 0.000340913 18 8 -0.000697013 -0.000714358 -0.000027976 19 8 0.002182313 0.000932235 0.000993778 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675225 RMS 0.004374359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010517482 RMS 0.002502434 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06868 0.00062 0.00425 0.00832 0.01051 Eigenvalues --- 0.01112 0.01234 0.01315 0.01743 0.02192 Eigenvalues --- 0.02202 0.02643 0.02699 0.02788 0.02957 Eigenvalues --- 0.03383 0.03488 0.03562 0.04156 0.04413 Eigenvalues --- 0.04851 0.05023 0.05139 0.06187 0.08712 Eigenvalues --- 0.10454 0.10905 0.11192 0.11263 0.12378 Eigenvalues --- 0.15012 0.15299 0.16289 0.23132 0.25712 Eigenvalues --- 0.25775 0.26198 0.26488 0.27085 0.27146 Eigenvalues --- 0.27775 0.28120 0.39282 0.39522 0.47184 Eigenvalues --- 0.50039 0.51312 0.52361 0.53471 0.54289 Eigenvalues --- 0.68413 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.60025 -0.57487 0.22571 0.20572 -0.17724 A31 D19 A23 A29 D44 1 0.16563 -0.15705 0.15267 0.11633 -0.08841 RFO step: Lambda0=8.794519977D-05 Lambda=-2.20458326D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.08892541 RMS(Int)= 0.00583022 Iteration 2 RMS(Cart)= 0.00730699 RMS(Int)= 0.00088199 Iteration 3 RMS(Cart)= 0.00002013 RMS(Int)= 0.00088184 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73239 0.00373 0.00000 0.01083 0.00986 2.74225 R2 2.75723 0.00305 0.00000 0.02671 0.02652 2.78375 R3 2.60552 -0.00261 0.00000 -0.01928 -0.01970 2.58582 R4 2.75299 0.00251 0.00000 0.02270 0.02258 2.77557 R5 2.62847 -0.00114 0.00000 -0.01779 -0.01809 2.61039 R6 2.56786 -0.00179 0.00000 -0.01856 -0.01833 2.54954 R7 2.06236 -0.00003 0.00000 0.00002 0.00002 2.06238 R8 2.71973 0.00211 0.00000 0.02228 0.02261 2.74234 R9 2.05873 -0.00003 0.00000 0.00007 0.00007 2.05880 R10 2.56540 -0.00175 0.00000 -0.01875 -0.01865 2.54675 R11 2.05785 0.00000 0.00000 0.00045 0.00045 2.05830 R12 2.06172 -0.00002 0.00000 0.00019 0.00019 2.06191 R13 2.03700 -0.00100 0.00000 -0.00181 -0.00181 2.03519 R14 2.04945 -0.00053 0.00000 0.00391 0.00391 2.05336 R15 5.17894 -0.01052 0.00000 -0.23346 -0.23267 4.94627 R16 2.04227 0.00082 0.00000 0.00532 0.00532 2.04759 R17 2.05888 0.00024 0.00000 0.00282 0.00282 2.06171 R18 4.40040 -0.00606 0.00000 -0.04039 -0.04044 4.35996 R19 2.68206 -0.00014 0.00000 0.00137 0.00137 2.68343 R20 2.69293 0.00027 0.00000 0.00498 0.00498 2.69791 A1 2.05660 -0.00101 0.00000 -0.00863 -0.00804 2.04856 A2 2.18412 0.00064 0.00000 0.00553 0.00318 2.18730 A3 2.03563 0.00027 0.00000 0.00110 0.00262 2.03825 A4 2.04589 -0.00032 0.00000 0.00099 0.00114 2.04703 A5 2.20062 -0.00012 0.00000 -0.00770 -0.01004 2.19058 A6 2.02975 0.00037 0.00000 0.00534 0.00747 2.03722 A7 2.13872 -0.00002 0.00000 -0.00041 -0.00082 2.13791 A8 2.04102 -0.00021 0.00000 -0.00731 -0.00711 2.03391 A9 2.10190 0.00022 0.00000 0.00767 0.00785 2.10975 A10 2.09478 0.00057 0.00000 0.00176 0.00187 2.09665 A11 2.11868 0.00008 0.00000 0.00806 0.00801 2.12669 A12 2.06969 -0.00064 0.00000 -0.00981 -0.00986 2.05983 A13 2.09080 0.00065 0.00000 0.00343 0.00340 2.09420 A14 2.07091 -0.00069 0.00000 -0.01067 -0.01066 2.06025 A15 2.12147 0.00004 0.00000 0.00725 0.00726 2.12874 A16 2.13502 0.00010 0.00000 0.00268 0.00221 2.13723 A17 2.03994 -0.00023 0.00000 -0.00839 -0.00817 2.03177 A18 2.10716 0.00013 0.00000 0.00580 0.00606 2.11322 A19 2.18525 0.00094 0.00000 0.02856 0.02795 2.21320 A20 2.05435 0.00017 0.00000 -0.00159 -0.00166 2.05269 A21 1.73842 -0.00194 0.00000 -0.02042 -0.02270 1.71571 A22 2.03649 -0.00120 0.00000 -0.03238 -0.03244 2.00405 A23 1.20324 -0.00107 0.00000 -0.01043 -0.00797 1.19528 A24 1.89019 0.00397 0.00000 0.07886 0.07919 1.96938 A25 2.15649 0.00070 0.00000 0.01726 0.01650 2.17299 A26 2.02048 0.00065 0.00000 0.01365 0.01488 2.03536 A27 1.92950 -0.00380 0.00000 -0.07728 -0.07832 1.85119 A28 2.00940 -0.00117 0.00000 -0.02391 -0.02426 1.98514 A29 1.42654 0.00038 0.00000 0.00054 0.00006 1.42660 A30 1.76129 0.00311 0.00000 0.06337 0.06583 1.82713 A31 1.28677 0.00341 0.00000 0.04355 0.04132 1.32809 A32 2.11879 0.00140 0.00000 0.04092 0.04049 2.15927 A33 1.77075 -0.00212 0.00000 -0.04966 -0.04967 1.72108 A34 1.99462 0.00024 0.00000 0.01958 0.01862 2.01324 A35 1.76075 -0.00117 0.00000 -0.01713 -0.01635 1.74439 A36 2.26756 -0.00025 0.00000 -0.01275 -0.01268 2.25488 D1 -0.01642 -0.00034 0.00000 -0.00979 -0.01046 -0.02688 D2 -3.02662 0.00043 0.00000 0.00262 0.00169 -3.02493 D3 2.99519 -0.00125 0.00000 -0.02872 -0.02998 2.96522 D4 -0.01500 -0.00048 0.00000 -0.01630 -0.01783 -0.03283 D5 -0.05993 0.00005 0.00000 0.00700 0.00731 -0.05262 D6 3.13107 0.00005 0.00000 0.00481 0.00479 3.13586 D7 -3.08268 0.00084 0.00000 0.02389 0.02501 -3.05767 D8 0.10832 0.00084 0.00000 0.02170 0.02249 0.13081 D9 0.98611 -0.00514 0.00000 -0.10786 -0.10845 0.87766 D10 -2.28789 -0.00604 0.00000 -0.16069 -0.16014 -2.44803 D11 -0.25195 -0.00243 0.00000 -0.07918 -0.07965 -0.33160 D12 -2.28406 -0.00612 0.00000 -0.12723 -0.12858 -2.41264 D13 0.72513 -0.00703 0.00000 -0.18007 -0.18027 0.54486 D14 2.76107 -0.00342 0.00000 -0.09856 -0.09978 2.66129 D15 0.08347 0.00046 0.00000 0.00752 0.00816 0.09163 D16 -3.11771 0.00029 0.00000 0.00671 0.00701 -3.11070 D17 3.10669 -0.00026 0.00000 -0.00463 -0.00421 3.10248 D18 -0.09450 -0.00043 0.00000 -0.00544 -0.00536 -0.09985 D19 -1.29943 0.00501 0.00000 0.14803 0.14798 -1.15145 D20 2.32422 0.00489 0.00000 0.13829 0.13738 2.46160 D21 0.33589 0.00316 0.00000 0.10270 0.09995 0.43584 D22 1.97249 0.00581 0.00000 0.16062 0.16048 2.13297 D23 -0.68705 0.00569 0.00000 0.15088 0.14989 -0.53716 D24 -2.67538 0.00396 0.00000 0.11529 0.11245 -2.56293 D25 -0.07467 -0.00031 0.00000 -0.00178 -0.00190 -0.07657 D26 3.05888 -0.00025 0.00000 0.00041 0.00020 3.05909 D27 3.12853 -0.00012 0.00000 -0.00043 -0.00019 3.12834 D28 -0.02110 -0.00006 0.00000 0.00176 0.00191 -0.01919 D29 -0.00450 -0.00006 0.00000 -0.00169 -0.00197 -0.00647 D30 3.13498 0.00004 0.00000 0.00104 0.00102 3.13600 D31 -3.13828 -0.00012 0.00000 -0.00390 -0.00407 3.14083 D32 0.00120 -0.00001 0.00000 -0.00117 -0.00108 0.00012 D33 0.07212 0.00021 0.00000 -0.00077 -0.00062 0.07150 D34 -3.12075 0.00020 0.00000 0.00111 0.00162 -3.11912 D35 -3.06730 0.00011 0.00000 -0.00356 -0.00371 -3.07101 D36 0.02302 0.00009 0.00000 -0.00168 -0.00146 0.02156 D37 0.29008 0.00319 0.00000 0.09538 0.09681 0.38689 D38 -1.61038 0.00119 0.00000 0.05269 0.05280 -1.55758 D39 2.00288 0.00307 0.00000 0.09762 0.09777 2.10065 D40 -1.87679 0.00144 0.00000 0.05698 0.05775 -1.81904 D41 2.50593 -0.00056 0.00000 0.01429 0.01375 2.51967 D42 -0.16399 0.00133 0.00000 0.05923 0.05871 -0.10528 D43 2.44638 0.00408 0.00000 0.11648 0.11740 2.56378 D44 0.54591 0.00207 0.00000 0.07380 0.07340 0.61931 D45 -2.12401 0.00396 0.00000 0.11873 0.11836 -2.00564 D46 -0.30876 -0.00317 0.00000 -0.09946 -0.10047 -0.40923 D47 1.74419 -0.00043 0.00000 -0.04070 -0.04105 1.70314 D48 -2.03476 -0.00176 0.00000 -0.05823 -0.05869 -2.09344 D49 1.83496 -0.00254 0.00000 -0.08613 -0.08643 1.74853 D50 -2.39527 0.00019 0.00000 -0.02738 -0.02701 -2.42228 D51 0.10896 -0.00113 0.00000 -0.04490 -0.04464 0.06432 D52 -2.45604 -0.00391 0.00000 -0.11507 -0.11532 -2.57136 D53 -0.40309 -0.00117 0.00000 -0.05632 -0.05590 -0.45899 D54 2.10115 -0.00250 0.00000 -0.07384 -0.07354 2.02761 Item Value Threshold Converged? Maximum Force 0.010517 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.368227 0.001800 NO RMS Displacement 0.091287 0.001200 NO Predicted change in Energy=-1.469728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835296 0.785176 -0.242542 2 6 0 -0.788365 -0.665191 -0.247499 3 6 0 -2.033683 -1.380230 0.061012 4 6 0 -3.209816 -0.743703 0.239251 5 6 0 -3.263055 0.706414 0.222976 6 6 0 -2.134934 1.419852 0.036989 7 6 0 0.252688 1.612199 -0.311290 8 6 0 0.356141 -1.430580 -0.358992 9 1 0 -1.977536 -2.469925 0.083222 10 1 0 -4.140816 -1.288343 0.392734 11 1 0 -4.231156 1.184926 0.365017 12 1 0 -2.151139 2.510834 0.042313 13 1 0 1.055496 1.564117 -1.027578 14 1 0 0.986255 -1.467782 -1.239687 15 1 0 0.246003 2.505612 0.307137 16 1 0 0.402212 -2.332952 0.252482 17 16 0 2.084156 -0.111497 0.413743 18 8 0 2.464417 -0.336786 1.763213 19 8 0 2.899473 -0.062310 -0.757192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451135 0.000000 3 C 2.493444 1.468767 0.000000 4 C 2.864950 2.471136 1.349156 0.000000 5 C 2.473242 2.868229 2.427276 1.451185 0.000000 6 C 1.473096 2.498317 2.802016 2.424305 1.347681 7 C 1.368358 2.504869 3.784275 4.224015 3.669651 8 C 2.518464 1.381356 2.426973 3.680454 4.243113 9 H 3.465042 2.186451 1.091366 2.126664 3.429463 10 H 3.953419 3.469458 2.135062 1.089473 2.185941 11 H 3.472865 3.956124 3.391361 2.185993 1.089206 12 H 2.188717 3.468181 3.892882 3.428060 2.127188 13 H 2.190462 2.996358 4.404229 5.012362 4.577054 14 H 3.064012 2.185834 3.289303 4.507611 4.992309 15 H 2.105054 3.381055 4.511908 4.743979 3.944324 16 H 3.391047 2.109237 2.622579 3.946217 4.761596 17 S 3.123769 2.999199 4.323275 5.334442 5.412766 18 O 4.021189 3.838152 4.921298 5.889394 6.022005 19 O 3.864143 3.771393 5.171306 6.227408 6.287163 6 7 8 9 10 6 C 0.000000 7 C 2.420545 0.000000 8 C 3.806208 3.044911 0.000000 9 H 3.893235 4.668327 2.592651 0.000000 10 H 3.388870 5.311466 4.561572 2.484293 0.000000 11 H 2.134699 4.554648 5.329949 4.303039 2.475073 12 H 1.091115 2.590553 4.688523 4.983952 4.302948 13 H 3.366446 1.076978 3.147112 5.167848 6.095529 14 H 4.439612 3.299444 1.083537 3.396827 5.383665 15 H 2.630725 1.086591 3.993678 5.454377 5.800483 16 H 4.535095 3.988034 1.091008 2.389688 4.663687 17 S 4.504186 2.617456 2.307192 4.708372 6.335273 18 O 5.217247 3.604698 3.185117 5.206112 6.812692 19 O 5.307804 3.163587 2.915350 5.503464 7.238173 11 12 13 14 15 11 H 0.000000 12 H 2.487698 0.000000 13 H 5.480128 3.510477 0.000000 14 H 6.069046 5.226486 3.040098 0.000000 15 H 4.668246 2.411732 1.822952 4.327643 0.000000 16 H 5.818610 5.479602 4.153610 1.821042 4.841393 17 S 6.447189 4.995228 2.437873 2.403898 3.199910 18 O 7.007229 5.689798 3.658825 3.532920 3.888540 19 O 7.325355 5.724418 2.473585 2.422510 3.842905 16 17 18 19 16 H 0.000000 17 S 2.791022 0.000000 18 O 3.243406 1.420008 0.000000 19 O 3.523006 1.427673 2.572363 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 -0.847215 0.801873 -0.267003 2 6 0 -0.734590 -0.640723 -0.376658 3 6 0 -1.931143 -1.434870 -0.068655 4 6 0 -3.125950 -0.869928 0.202454 5 6 0 -3.245803 0.573575 0.291191 6 6 0 -2.160695 1.352006 0.110004 7 6 0 0.197875 1.683466 -0.321644 8 6 0 0.437484 -1.340200 -0.589078 9 1 0 -1.824529 -2.519499 -0.126053 10 1 0 -4.023462 -1.468360 0.355103 11 1 0 -4.227415 0.993647 0.506472 12 1 0 -2.226284 2.437959 0.193293 13 1 0 0.969437 1.723815 -1.071941 14 1 0 1.028905 -1.286066 -1.495357 15 1 0 0.178005 2.530798 0.358293 16 1 0 0.551685 -2.279233 -0.045505 17 16 0 2.136283 0.004811 0.203490 18 8 0 2.585957 -0.294149 1.516821 19 8 0 2.895712 0.173995 -0.993546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2053606 0.5867427 0.5288908 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 330.5688651252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006503 0.004359 0.004061 Ang= -1.01 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) = 0.312644909669E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0009 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 -0.005755656 0.001031996 -0.001420118 2 6 -0.004438456 -0.001704941 -0.001328384 3 6 0.007307182 -0.000253242 0.003923715 4 6 -0.004313068 0.005174558 0.000510686 5 6 -0.004009424 -0.005709051 0.001070042 6 6 0.007383012 0.000771280 0.003578348 7 6 0.006417604 -0.005056213 0.003168709 8 6 0.003443567 0.000591138 0.000887577 9 1 0.000252256 0.000089289 0.000105448 10 1 -0.000080316 0.000282370 0.000148955 11 1 -0.000091807 -0.000274861 0.000086290 12 1 0.000153741 -0.000071110 -0.000321079 13 1 0.001252088 -0.002759956 0.000709312 14 1 0.001840397 0.004495617 0.000331382 15 1 0.000621986 0.005206253 -0.007683410 16 1 -0.000059466 -0.004082964 -0.006492177 17 16 -0.012027690 0.001638557 0.001153708 18 8 -0.000994472 -0.000328865 0.000198597 19 8 0.003098523 0.000960143 0.001372401 ------------------------------------------------------------------- Cartesian Forces: Max 0.012027690 RMS 0.003563871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006429047 RMS 0.002056365 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06836 0.00021 0.00425 0.00744 0.01068 Eigenvalues --- 0.01123 0.01240 0.01491 0.01742 0.02199 Eigenvalues --- 0.02236 0.02642 0.02704 0.02790 0.02962 Eigenvalues --- 0.03384 0.03498 0.03561 0.04171 0.04412 Eigenvalues --- 0.04865 0.05040 0.05153 0.06210 0.08771 Eigenvalues --- 0.10399 0.10905 0.11125 0.11268 0.12099 Eigenvalues --- 0.15006 0.15291 0.16242 0.23395 0.25712 Eigenvalues --- 0.25775 0.26194 0.26500 0.27082 0.27131 Eigenvalues --- 0.27777 0.28120 0.39074 0.39525 0.47137 Eigenvalues --- 0.50040 0.51313 0.52278 0.53468 0.54284 Eigenvalues --- 0.68376 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.61584 -0.57363 0.21879 0.20171 0.17626 D22 D19 A23 A29 D44 1 -0.16838 -0.15091 0.14698 0.11111 -0.08758 RFO step: Lambda0=1.920428321D-04 Lambda=-1.69529916D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.13109432 RMS(Int)= 0.00843200 Iteration 2 RMS(Cart)= 0.01091629 RMS(Int)= 0.00205780 Iteration 3 RMS(Cart)= 0.00004878 RMS(Int)= 0.00205753 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00205753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74225 0.00079 0.00000 0.02633 0.02460 2.76684 R2 2.78375 -0.00280 0.00000 -0.01586 -0.01634 2.76741 R3 2.58582 0.00319 0.00000 0.00515 0.00416 2.58999 R4 2.77557 -0.00272 0.00000 -0.01745 -0.01770 2.75787 R5 2.61039 0.00154 0.00000 -0.00790 -0.00791 2.60247 R6 2.54954 0.00467 0.00000 0.02678 0.02733 2.57686 R7 2.06238 -0.00007 0.00000 -0.00074 -0.00074 2.06164 R8 2.74234 -0.00352 0.00000 -0.01639 -0.01562 2.72672 R9 2.05880 -0.00005 0.00000 -0.00091 -0.00091 2.05790 R10 2.54675 0.00506 0.00000 0.02796 0.02818 2.57493 R11 2.05830 -0.00003 0.00000 -0.00051 -0.00051 2.05779 R12 2.06191 -0.00007 0.00000 -0.00071 -0.00071 2.06120 R13 2.03519 0.00058 0.00000 0.00375 0.00375 2.03895 R14 2.05336 -0.00010 0.00000 0.00445 0.00445 2.05781 R15 4.94627 -0.00643 0.00000 -0.21597 -0.21424 4.73203 R16 2.04759 0.00065 0.00000 0.00366 0.00366 2.05125 R17 2.06171 -0.00026 0.00000 -0.00138 -0.00138 2.06033 R18 4.35996 -0.00367 0.00000 0.03009 0.02945 4.38941 R19 2.68343 -0.00003 0.00000 0.00235 0.00235 2.68578 R20 2.69791 0.00068 0.00000 0.00755 0.00755 2.70546 A1 2.04856 0.00012 0.00000 -0.00393 -0.00247 2.04609 A2 2.18730 0.00006 0.00000 -0.00540 -0.01099 2.17631 A3 2.03825 -0.00027 0.00000 0.00808 0.01193 2.05018 A4 2.04703 0.00047 0.00000 0.00433 0.00440 2.05143 A5 2.19058 -0.00025 0.00000 -0.01990 -0.02466 2.16592 A6 2.03722 -0.00030 0.00000 0.01432 0.01889 2.05611 A7 2.13791 0.00006 0.00000 -0.00122 -0.00206 2.13584 A8 2.03391 -0.00027 0.00000 0.00773 0.00813 2.04204 A9 2.10975 0.00022 0.00000 -0.00596 -0.00560 2.10415 A10 2.09665 -0.00043 0.00000 -0.00079 -0.00048 2.09617 A11 2.12669 0.00052 0.00000 -0.00500 -0.00516 2.12154 A12 2.05983 -0.00009 0.00000 0.00581 0.00565 2.06548 A13 2.09420 -0.00031 0.00000 0.00137 0.00134 2.09554 A14 2.06025 -0.00015 0.00000 0.00502 0.00504 2.06529 A15 2.12874 0.00046 0.00000 -0.00640 -0.00639 2.12235 A16 2.13723 0.00009 0.00000 0.00121 0.00004 2.13727 A17 2.03177 -0.00027 0.00000 0.00767 0.00821 2.03999 A18 2.11322 0.00018 0.00000 -0.00851 -0.00790 2.10532 A19 2.21320 0.00056 0.00000 0.03796 0.03747 2.25067 A20 2.05269 0.00040 0.00000 -0.00020 0.00154 2.05422 A21 1.71571 -0.00220 0.00000 -0.03149 -0.03835 1.67736 A22 2.00405 -0.00117 0.00000 -0.05073 -0.05412 1.94993 A23 1.19528 0.00135 0.00000 0.06928 0.07255 1.26782 A24 1.96938 0.00238 0.00000 0.04751 0.04991 2.01929 A25 2.17299 0.00059 0.00000 0.02062 0.02111 2.19410 A26 2.03536 0.00032 0.00000 0.01864 0.01950 2.05486 A27 1.85119 -0.00281 0.00000 -0.09810 -0.10246 1.74873 A28 1.98514 -0.00086 0.00000 -0.02587 -0.02698 1.95816 A29 1.42660 0.00096 0.00000 0.02808 0.02731 1.45392 A30 1.82713 0.00198 0.00000 0.04651 0.05239 1.87952 A31 1.32809 0.00262 0.00000 0.02778 0.02041 1.34850 A32 2.15927 0.00114 0.00000 0.03897 0.04020 2.19947 A33 1.72108 -0.00160 0.00000 -0.04174 -0.04192 1.67916 A34 2.01324 0.00040 0.00000 0.02928 0.03052 2.04376 A35 1.74439 -0.00056 0.00000 0.00082 0.00161 1.74601 A36 2.25488 -0.00067 0.00000 -0.02940 -0.03023 2.22465 D1 -0.02688 -0.00019 0.00000 -0.01013 -0.01153 -0.03841 D2 -3.02493 0.00054 0.00000 -0.00072 -0.00208 -3.02701 D3 2.96522 -0.00087 0.00000 -0.01966 -0.02248 2.94274 D4 -0.03283 -0.00014 0.00000 -0.01025 -0.01303 -0.04586 D5 -0.05262 0.00011 0.00000 0.01709 0.01752 -0.03510 D6 3.13586 0.00000 0.00000 0.00829 0.00799 -3.13934 D7 -3.05767 0.00070 0.00000 0.02686 0.02956 -3.02811 D8 0.13081 0.00059 0.00000 0.01806 0.02003 0.15084 D9 0.87766 -0.00273 0.00000 -0.08659 -0.08749 0.79017 D10 -2.44803 -0.00429 0.00000 -0.18155 -0.18014 -2.62817 D11 -0.33160 -0.00272 0.00000 -0.14530 -0.14500 -0.47660 D12 -2.41264 -0.00337 0.00000 -0.09699 -0.09957 -2.51221 D13 0.54486 -0.00494 0.00000 -0.19194 -0.19223 0.35263 D14 2.66129 -0.00336 0.00000 -0.15569 -0.15708 2.50421 D15 0.09163 0.00017 0.00000 -0.00196 -0.00057 0.09106 D16 -3.11070 0.00034 0.00000 0.00808 0.00884 -3.10185 D17 3.10248 -0.00049 0.00000 -0.01334 -0.01299 3.08949 D18 -0.09985 -0.00032 0.00000 -0.00329 -0.00357 -0.10342 D19 -1.15145 0.00358 0.00000 0.18174 0.18130 -0.97015 D20 2.46160 0.00370 0.00000 0.15541 0.15252 2.61412 D21 0.43584 0.00300 0.00000 0.15511 0.14816 0.58400 D22 2.13297 0.00424 0.00000 0.19182 0.19185 2.32482 D23 -0.53716 0.00437 0.00000 0.16549 0.16307 -0.37410 D24 -2.56293 0.00367 0.00000 0.16519 0.15871 -2.40422 D25 -0.07657 -0.00003 0.00000 0.00822 0.00778 -0.06879 D26 3.05909 0.00010 0.00000 0.01411 0.01357 3.07266 D27 3.12834 -0.00019 0.00000 -0.00272 -0.00244 3.12590 D28 -0.01919 -0.00006 0.00000 0.00317 0.00336 -0.01583 D29 -0.00647 -0.00002 0.00000 -0.00141 -0.00197 -0.00845 D30 3.13600 0.00006 0.00000 0.00225 0.00235 3.13835 D31 3.14083 -0.00015 0.00000 -0.00704 -0.00755 3.13328 D32 0.00012 -0.00007 0.00000 -0.00339 -0.00322 -0.00311 D33 0.07150 -0.00003 0.00000 -0.01143 -0.01096 0.06054 D34 -3.11912 0.00007 0.00000 -0.00179 -0.00065 -3.11978 D35 -3.07101 -0.00011 0.00000 -0.01522 -0.01543 -3.08643 D36 0.02156 -0.00001 0.00000 -0.00558 -0.00512 0.01644 D37 0.38689 0.00338 0.00000 0.16385 0.16476 0.55166 D38 -1.55758 0.00129 0.00000 0.11160 0.11262 -1.44496 D39 2.10065 0.00348 0.00000 0.17750 0.17760 2.27826 D40 -1.81904 0.00208 0.00000 0.11838 0.11961 -1.69942 D41 2.51967 -0.00001 0.00000 0.06613 0.06748 2.58715 D42 -0.10528 0.00218 0.00000 0.13202 0.13246 0.02718 D43 2.56378 0.00362 0.00000 0.16659 0.16548 2.72926 D44 0.61931 0.00153 0.00000 0.11434 0.11334 0.73265 D45 -2.00564 0.00371 0.00000 0.18023 0.17832 -1.82732 D46 -0.40923 -0.00349 0.00000 -0.16512 -0.16637 -0.57560 D47 1.70314 -0.00117 0.00000 -0.11089 -0.11163 1.59151 D48 -2.09344 -0.00233 0.00000 -0.12560 -0.12560 -2.21905 D49 1.74853 -0.00269 0.00000 -0.13834 -0.13946 1.60908 D50 -2.42228 -0.00037 0.00000 -0.08411 -0.08472 -2.50700 D51 0.06432 -0.00153 0.00000 -0.09882 -0.09869 -0.03438 D52 -2.57136 -0.00346 0.00000 -0.16109 -0.16179 -2.73315 D53 -0.45899 -0.00115 0.00000 -0.10686 -0.10705 -0.56604 D54 2.02761 -0.00231 0.00000 -0.12158 -0.12102 1.90659 Item Value Threshold Converged? Maximum Force 0.006429 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.597129 0.001800 NO RMS Displacement 0.134119 0.001200 NO Predicted change in Energy=-1.438036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815385 0.767964 -0.305059 2 6 0 -0.788622 -0.695888 -0.317710 3 6 0 -2.010564 -1.396410 0.064367 4 6 0 -3.177666 -0.740476 0.323358 5 6 0 -3.216127 0.701840 0.307377 6 6 0 -2.083687 1.412035 0.043068 7 6 0 0.290766 1.569412 -0.417090 8 6 0 0.352621 -1.445697 -0.496436 9 1 0 -1.969625 -2.486340 0.088824 10 1 0 -4.097297 -1.279757 0.545523 11 1 0 -4.164030 1.195872 0.515203 12 1 0 -2.097781 2.502672 0.048624 13 1 0 1.118345 1.491072 -1.104942 14 1 0 1.036354 -1.368660 -1.335977 15 1 0 0.261356 2.543508 0.068785 16 1 0 0.397032 -2.424170 -0.017556 17 16 0 1.911554 -0.077111 0.548542 18 8 0 2.148430 -0.304029 1.931422 19 8 0 2.885370 0.033991 -0.495015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464151 0.000000 3 C 2.499888 1.459402 0.000000 4 C 2.872398 2.473962 1.363617 0.000000 5 C 2.478510 2.870045 2.432095 1.442917 0.000000 6 C 1.464449 2.500139 2.809477 2.430773 1.362592 7 C 1.370562 2.511282 3.784709 4.232478 3.684540 8 C 2.510210 1.377168 2.429315 3.692198 4.241932 9 H 3.475328 2.183062 1.090973 2.135980 3.430164 10 H 3.960757 3.468920 2.144662 1.088991 2.181720 11 H 3.474098 3.958014 3.400087 2.181551 1.088935 12 H 2.186057 3.475468 3.900088 3.429233 2.135567 13 H 2.214048 3.006501 4.415303 5.047332 4.626573 14 H 3.009466 2.195456 3.353422 4.572305 5.007112 15 H 2.109902 3.427173 4.548031 4.761957 3.942278 16 H 3.426709 2.117269 2.619069 3.966045 4.788783 17 S 2.979761 2.902452 4.166291 5.137209 5.192112 18 O 3.864610 3.720004 4.687901 5.580650 5.694538 19 O 3.777616 3.749983 5.131191 6.166842 6.190163 6 7 8 9 10 6 C 0.000000 7 C 2.423745 0.000000 8 C 3.793850 3.016787 0.000000 9 H 3.900312 4.670593 2.611187 0.000000 10 H 3.398946 5.319726 4.573290 2.488253 0.000000 11 H 2.144169 4.566608 5.329300 4.307656 2.476714 12 H 1.090742 2.606342 4.678800 4.990819 4.307173 13 H 3.402526 1.078964 3.095355 5.174982 6.132247 14 H 4.400987 3.167416 1.085474 3.509299 5.468301 15 H 2.603866 1.088945 4.030081 5.502458 5.817430 16 H 4.568820 4.014925 1.090280 2.369862 4.671802 17 S 4.293601 2.504084 2.322774 4.591217 6.128022 18 O 4.941819 3.532168 3.228441 5.011589 6.471620 19 O 5.184599 3.015885 2.933307 5.501264 7.180967 11 12 13 14 15 11 H 0.000000 12 H 2.488936 0.000000 13 H 5.533127 3.563357 0.000000 14 H 6.086681 5.169829 2.870220 0.000000 15 H 4.647521 2.359577 1.794348 4.228360 0.000000 16 H 5.847377 5.522884 4.126963 1.805843 4.970280 17 S 6.207601 4.793741 2.412961 2.446525 3.133841 18 O 6.640974 5.427044 3.674638 3.611932 3.890878 19 O 7.215576 5.587640 2.370121 2.468503 3.674370 16 17 18 19 16 H 0.000000 17 S 2.850076 0.000000 18 O 3.370595 1.421253 0.000000 19 O 3.530205 1.431667 2.558307 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 -0.780466 0.802522 -0.359697 2 6 0 -0.712520 -0.654013 -0.492467 3 6 0 -1.889310 -1.422927 -0.100304 4 6 0 -3.057513 -0.828826 0.276255 5 6 0 -3.138197 0.608134 0.379445 6 6 0 -2.044077 1.374368 0.110295 7 6 0 0.293750 1.646722 -0.468436 8 6 0 0.437287 -1.348867 -0.795310 9 1 0 -1.815762 -2.509396 -0.166630 10 1 0 -3.946658 -1.414350 0.505352 11 1 0 -4.086033 1.052290 0.679633 12 1 0 -2.089094 2.460054 0.205035 13 1 0 1.081396 1.650769 -1.205837 14 1 0 1.068027 -1.182783 -1.662972 15 1 0 0.265009 2.577708 0.095692 16 1 0 0.537800 -2.360204 -0.400590 17 16 0 2.015023 -0.016282 0.267821 18 8 0 2.339141 -0.344109 1.612230 19 8 0 2.922263 0.209576 -0.816418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1167484 0.6210626 0.5626971 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 332.4366161282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.004901 0.008600 0.006485 Ang= -1.36 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) = 0.185461571686E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0005 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 -0.000989167 -0.005771919 -0.001059575 2 6 -0.001444801 0.007161576 -0.000579491 3 6 -0.008844141 0.004972588 0.004887302 4 6 0.008972856 -0.004824172 -0.001836096 5 6 0.008843697 0.005209524 -0.001705477 6 6 -0.008054972 -0.005728515 0.004743769 7 6 0.001875132 -0.002761308 0.003378348 8 6 0.003997166 0.000914019 0.001299899 9 1 0.000008274 0.000336112 0.000012420 10 1 0.000251426 0.000071935 0.000069548 11 1 0.000238012 -0.000063175 -0.000048567 12 1 -0.000050897 -0.000327555 -0.000282828 13 1 -0.001058734 -0.003859275 -0.001705768 14 1 0.000594074 0.004829300 0.001255890 15 1 0.001457874 0.001968134 -0.004264595 16 1 0.000580750 -0.001874955 -0.004605164 17 16 -0.005735065 -0.000103128 -0.002620706 18 8 -0.002486921 -0.000022759 0.000774405 19 8 0.001845439 -0.000126428 0.002286685 ------------------------------------------------------------------- Cartesian Forces: Max 0.008972856 RMS 0.003607253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010639877 RMS 0.002085975 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06783 0.00191 0.00433 0.00654 0.01086 Eigenvalues --- 0.01133 0.01244 0.01512 0.01744 0.02197 Eigenvalues --- 0.02240 0.02642 0.02711 0.02793 0.02962 Eigenvalues --- 0.03380 0.03480 0.03552 0.04181 0.04432 Eigenvalues --- 0.04855 0.05060 0.05166 0.06207 0.08838 Eigenvalues --- 0.10389 0.10891 0.10925 0.11278 0.11773 Eigenvalues --- 0.15003 0.15294 0.16206 0.23675 0.25712 Eigenvalues --- 0.25773 0.26188 0.26510 0.27075 0.27115 Eigenvalues --- 0.27781 0.28120 0.38541 0.39488 0.46921 Eigenvalues --- 0.50040 0.51312 0.52169 0.53460 0.54287 Eigenvalues --- 0.68551 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.62304 -0.56677 0.21730 0.20371 0.18185 D22 D19 A23 A29 D44 1 -0.16506 -0.15118 0.14278 0.10432 -0.08725 RFO step: Lambda0=7.908962182D-05 Lambda=-1.28012841D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14063802 RMS(Int)= 0.00836944 Iteration 2 RMS(Cart)= 0.01061922 RMS(Int)= 0.00215514 Iteration 3 RMS(Cart)= 0.00004820 RMS(Int)= 0.00215486 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00215486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76684 -0.00745 0.00000 -0.03915 -0.04093 2.72592 R2 2.76741 -0.00049 0.00000 0.03387 0.03354 2.80095 R3 2.58999 -0.00034 0.00000 -0.01474 -0.01444 2.57555 R4 2.75787 0.00021 0.00000 0.03537 0.03490 2.79277 R5 2.60247 0.00127 0.00000 -0.00648 -0.00780 2.59467 R6 2.57686 -0.01064 0.00000 -0.05219 -0.05184 2.52503 R7 2.06164 -0.00034 0.00000 0.00003 0.00003 2.06167 R8 2.72672 -0.00010 0.00000 0.03800 0.03887 2.76559 R9 2.05790 -0.00023 0.00000 0.00118 0.00118 2.05908 R10 2.57493 -0.01054 0.00000 -0.05226 -0.05172 2.52320 R11 2.05779 -0.00025 0.00000 0.00147 0.00147 2.05926 R12 2.06120 -0.00033 0.00000 0.00025 0.00025 2.06146 R13 2.03895 0.00056 0.00000 0.00604 0.00604 2.04499 R14 2.05781 -0.00018 0.00000 -0.00072 -0.00072 2.05708 R15 4.73203 -0.00383 0.00000 -0.06732 -0.06734 4.66469 R16 2.05125 -0.00025 0.00000 0.00391 0.00391 2.05515 R17 2.06033 -0.00032 0.00000 0.00068 0.00068 2.06101 R18 4.38941 -0.00511 0.00000 -0.13053 -0.12932 4.26009 R19 2.68578 0.00034 0.00000 0.00409 0.00409 2.68987 R20 2.70546 -0.00042 0.00000 0.00417 0.00417 2.70963 A1 2.04609 -0.00031 0.00000 0.00169 0.00194 2.04803 A2 2.17631 -0.00020 0.00000 -0.02012 -0.02524 2.15106 A3 2.05018 0.00049 0.00000 0.02012 0.02476 2.07494 A4 2.05143 -0.00030 0.00000 0.00390 0.00514 2.05657 A5 2.16592 -0.00002 0.00000 -0.01754 -0.02395 2.14197 A6 2.05611 0.00027 0.00000 0.01323 0.01818 2.07429 A7 2.13584 -0.00012 0.00000 -0.00679 -0.00801 2.12784 A8 2.04204 0.00004 0.00000 -0.01163 -0.01111 2.03093 A9 2.10415 0.00009 0.00000 0.01918 0.01976 2.12391 A10 2.09617 0.00029 0.00000 0.00398 0.00408 2.10024 A11 2.12154 -0.00020 0.00000 0.01383 0.01378 2.13532 A12 2.06548 -0.00009 0.00000 -0.01782 -0.01787 2.04762 A13 2.09554 0.00045 0.00000 0.00529 0.00557 2.10111 A14 2.06529 -0.00017 0.00000 -0.01832 -0.01846 2.04683 A15 2.12235 -0.00028 0.00000 0.01304 0.01290 2.13525 A16 2.13727 -0.00001 0.00000 -0.00611 -0.00704 2.13023 A17 2.03999 -0.00001 0.00000 -0.01240 -0.01196 2.02802 A18 2.10532 0.00002 0.00000 0.01873 0.01919 2.12451 A19 2.25067 -0.00073 0.00000 -0.00699 -0.00575 2.24492 A20 2.05422 0.00044 0.00000 0.02583 0.02674 2.08096 A21 1.67736 -0.00087 0.00000 -0.07894 -0.08601 1.59136 A22 1.94993 0.00009 0.00000 -0.02440 -0.02599 1.92394 A23 1.26782 0.00124 0.00000 0.08912 0.08954 1.35737 A24 2.01929 0.00026 0.00000 0.01670 0.02278 2.04207 A25 2.19410 0.00007 0.00000 0.00394 0.00308 2.19718 A26 2.05486 0.00011 0.00000 0.00998 0.01311 2.06797 A27 1.74873 -0.00099 0.00000 -0.07300 -0.08010 1.66863 A28 1.95816 0.00002 0.00000 -0.01092 -0.01233 1.94583 A29 1.45392 -0.00013 0.00000 0.02235 0.02406 1.47797 A30 1.87952 0.00076 0.00000 0.05143 0.05546 1.93497 A31 1.34850 -0.00053 0.00000 -0.00321 -0.01142 1.33708 A32 2.19947 0.00041 0.00000 0.00837 0.00980 2.20926 A33 1.67916 -0.00008 0.00000 0.00288 0.00425 1.68341 A34 2.04376 0.00117 0.00000 0.03533 0.03911 2.08287 A35 1.74601 -0.00053 0.00000 -0.00695 -0.00697 1.73903 A36 2.22465 -0.00053 0.00000 -0.02751 -0.02884 2.19581 D1 -0.03841 0.00016 0.00000 0.00255 0.00303 -0.03538 D2 -3.02701 0.00052 0.00000 0.00451 0.00611 -3.02090 D3 2.94274 0.00006 0.00000 0.01721 0.01661 2.95934 D4 -0.04586 0.00042 0.00000 0.01917 0.01968 -0.02618 D5 -0.03510 0.00006 0.00000 0.01580 0.01488 -0.02022 D6 -3.13934 0.00008 0.00000 0.00874 0.00816 -3.13118 D7 -3.02811 0.00021 0.00000 0.00589 0.00654 -3.02157 D8 0.15084 0.00023 0.00000 -0.00118 -0.00019 0.15065 D9 0.79017 -0.00122 0.00000 -0.10071 -0.10052 0.68964 D10 -2.62817 -0.00214 0.00000 -0.13031 -0.12701 -2.75519 D11 -0.47660 -0.00221 0.00000 -0.15276 -0.14697 -0.62357 D12 -2.51221 -0.00138 0.00000 -0.08757 -0.08875 -2.60096 D13 0.35263 -0.00230 0.00000 -0.11716 -0.11524 0.23739 D14 2.50421 -0.00238 0.00000 -0.13962 -0.13520 2.36901 D15 0.09106 -0.00024 0.00000 -0.01895 -0.01873 0.07233 D16 -3.10185 0.00006 0.00000 -0.00161 -0.00126 -3.10311 D17 3.08949 -0.00060 0.00000 -0.02350 -0.02542 3.06407 D18 -0.10342 -0.00030 0.00000 -0.00616 -0.00795 -0.11137 D19 -0.97015 0.00298 0.00000 0.17562 0.17579 -0.79436 D20 2.61412 0.00243 0.00000 0.16983 0.16766 2.78178 D21 0.58400 0.00212 0.00000 0.15179 0.14848 0.73248 D22 2.32482 0.00339 0.00000 0.17835 0.18000 2.50482 D23 -0.37410 0.00284 0.00000 0.17255 0.17187 -0.20223 D24 -2.40422 0.00253 0.00000 0.15452 0.15269 -2.25153 D25 -0.06879 0.00013 0.00000 0.01739 0.01684 -0.05195 D26 3.07266 0.00021 0.00000 0.02092 0.02097 3.09363 D27 3.12590 -0.00017 0.00000 0.00036 -0.00061 3.12529 D28 -0.01583 -0.00010 0.00000 0.00389 0.00351 -0.01232 D29 -0.00845 0.00006 0.00000 0.00166 0.00186 -0.00659 D30 3.13835 -0.00001 0.00000 -0.00070 -0.00024 3.13811 D31 3.13328 -0.00002 0.00000 -0.00176 -0.00207 3.13122 D32 -0.00311 -0.00009 0.00000 -0.00412 -0.00417 -0.00728 D33 0.06054 -0.00012 0.00000 -0.01813 -0.01760 0.04294 D34 -3.11978 -0.00014 0.00000 -0.01148 -0.01119 -3.13096 D35 -3.08643 -0.00004 0.00000 -0.01579 -0.01548 -3.10191 D36 0.01644 -0.00007 0.00000 -0.00915 -0.00907 0.00737 D37 0.55166 0.00249 0.00000 0.17682 0.17753 0.72919 D38 -1.44496 0.00138 0.00000 0.13461 0.13597 -1.30899 D39 2.27826 0.00192 0.00000 0.16883 0.16855 2.44681 D40 -1.69942 0.00313 0.00000 0.16956 0.17061 -1.52881 D41 2.58715 0.00202 0.00000 0.12734 0.12904 2.71619 D42 0.02718 0.00256 0.00000 0.16157 0.16163 0.18881 D43 2.72926 0.00256 0.00000 0.16356 0.16350 2.89276 D44 0.73265 0.00145 0.00000 0.12134 0.12193 0.85457 D45 -1.82732 0.00200 0.00000 0.15557 0.15452 -1.67281 D46 -0.57560 -0.00203 0.00000 -0.16672 -0.16577 -0.74137 D47 1.59151 -0.00173 0.00000 -0.15617 -0.15684 1.43466 D48 -2.21905 -0.00197 0.00000 -0.17068 -0.16993 -2.38897 D49 1.60908 -0.00196 0.00000 -0.15841 -0.15792 1.45116 D50 -2.50700 -0.00166 0.00000 -0.14786 -0.14899 -2.65600 D51 -0.03438 -0.00190 0.00000 -0.16237 -0.16207 -0.19645 D52 -2.73315 -0.00198 0.00000 -0.16336 -0.16172 -2.89486 D53 -0.56604 -0.00168 0.00000 -0.15281 -0.15279 -0.71884 D54 1.90659 -0.00192 0.00000 -0.16731 -0.16587 1.74071 Item Value Threshold Converged? Maximum Force 0.010640 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.749238 0.001800 NO RMS Displacement 0.143995 0.001200 NO Predicted change in Energy=-1.130110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800949 0.762174 -0.357576 2 6 0 -0.771071 -0.679925 -0.373187 3 6 0 -1.982014 -1.400037 0.073074 4 6 0 -3.105178 -0.756163 0.403713 5 6 0 -3.148653 0.706648 0.394445 6 6 0 -2.064777 1.412428 0.062931 7 6 0 0.306239 1.534561 -0.544938 8 6 0 0.376418 -1.396096 -0.609003 9 1 0 -1.920474 -2.489202 0.086948 10 1 0 -4.015250 -1.281704 0.691530 11 1 0 -4.090920 1.179982 0.669330 12 1 0 -2.069880 2.503282 0.058218 13 1 0 1.126144 1.383832 -1.234944 14 1 0 1.101536 -1.197778 -1.394890 15 1 0 0.309143 2.558206 -0.174654 16 1 0 0.417993 -2.435092 -0.279982 17 16 0 1.711406 -0.097548 0.661285 18 8 0 1.751951 -0.305364 2.068866 19 8 0 2.849386 -0.002374 -0.205858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442493 0.000000 3 C 2.501106 1.477868 0.000000 4 C 2.862583 2.461187 1.336186 0.000000 5 C 2.465833 2.857401 2.429495 1.463486 0.000000 6 C 1.482200 2.498362 2.813701 2.429270 1.335221 7 C 1.362920 2.468612 3.772255 4.217241 3.674801 8 C 2.471344 1.373041 2.455086 3.681931 4.225466 9 H 3.467331 2.192336 1.090990 2.123037 3.437504 10 H 3.950923 3.467054 2.128506 1.089616 2.189244 11 H 3.471745 3.945567 3.385189 2.188813 1.089714 12 H 2.194203 3.464942 3.904336 3.437323 2.122426 13 H 2.206790 2.932770 4.372812 5.016858 4.624649 14 H 2.921794 2.195154 3.421127 4.596350 4.989255 15 H 2.119314 3.419323 4.580224 4.793447 3.963394 16 H 3.422624 2.122068 2.637427 3.962193 4.800661 17 S 2.844139 2.751724 3.960281 4.868223 4.933367 18 O 3.680293 3.531226 4.373099 5.154382 5.276720 19 O 3.732626 3.687110 5.037230 6.032960 6.069559 6 7 8 9 10 6 C 0.000000 7 C 2.450742 0.000000 8 C 3.781367 2.932197 0.000000 9 H 3.904371 4.642004 2.637223 0.000000 10 H 3.384942 5.304288 4.581618 2.492320 0.000000 11 H 2.127677 4.575498 5.312949 4.302664 2.462949 12 H 1.090876 2.635936 4.651313 4.994802 4.302518 13 H 3.444890 1.082161 2.946505 5.101928 6.103304 14 H 4.354762 2.969948 1.087541 3.605020 5.526454 15 H 2.646648 1.088562 3.978654 5.524125 5.847697 16 H 4.591856 3.980055 1.090640 2.367698 4.682711 17 S 4.110670 2.468450 2.254340 4.386391 5.847883 18 O 4.641335 3.508188 3.201995 4.709974 6.009234 19 O 5.120830 2.990776 2.867151 5.387171 7.040257 11 12 13 14 15 11 H 0.000000 12 H 2.491823 0.000000 13 H 5.557479 3.624915 0.000000 14 H 6.072590 5.085985 2.586677 0.000000 15 H 4.687469 2.391024 1.780691 4.027937 0.000000 16 H 5.856642 5.539985 3.999702 1.800333 4.995595 17 S 5.941308 4.628837 2.476429 2.410457 3.117397 18 O 6.189031 5.151465 3.763002 3.635526 3.913453 19 O 7.094489 5.526954 2.439293 2.428532 3.606990 16 17 18 19 16 H 0.000000 17 S 2.832492 0.000000 18 O 3.439807 1.423418 0.000000 19 O 3.440245 1.433873 2.543725 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 -0.726414 0.821956 -0.429236 2 6 0 -0.649188 -0.607382 -0.607608 3 6 0 -1.802383 -1.420806 -0.168772 4 6 0 -2.921704 -0.863334 0.302119 5 6 0 -3.014862 0.588734 0.458990 6 6 0 -1.980153 1.370201 0.140397 7 6 0 0.339023 1.654786 -0.598909 8 6 0 0.503214 -1.246019 -0.994071 9 1 0 -1.703464 -2.501543 -0.280505 10 1 0 -3.792110 -1.453916 0.586496 11 1 0 -3.951827 0.990312 0.844097 12 1 0 -2.022236 2.453921 0.257831 13 1 0 1.115132 1.613942 -1.351941 14 1 0 1.166604 -0.933600 -1.797223 15 1 0 0.332473 2.631135 -0.117590 16 1 0 0.601791 -2.312157 -0.786398 17 16 0 1.876412 -0.040473 0.326171 18 8 0 2.018752 -0.398918 1.696345 19 8 0 2.949479 0.195251 -0.595215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0435956 0.6656951 0.6096823 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 335.4343793180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.015312 0.013087 0.000707 Ang= -2.31 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) = 0.111983435220E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 -0.015303039 0.006532133 0.001722684 2 6 -0.014675341 -0.009266004 0.000806529 3 6 0.022612339 -0.004676299 -0.006150639 4 6 -0.015525271 0.016304919 0.004879830 5 6 -0.014850500 -0.017287199 0.004676381 6 6 0.023107048 0.006416852 -0.005406809 7 6 0.007167461 0.004435516 0.003080617 8 6 0.003845582 -0.004217797 0.002029117 9 1 0.000273444 0.000020208 -0.000180964 10 1 -0.000182081 0.000170897 0.000192434 11 1 -0.000192687 -0.000179982 0.000100570 12 1 0.000355374 -0.000008224 -0.000086822 13 1 -0.000705174 -0.004476937 -0.000430957 14 1 -0.001191442 0.002231308 -0.001389032 15 1 0.000677822 0.000672225 -0.001965223 16 1 0.001456609 -0.000459185 -0.002550359 17 16 0.005784127 0.003639037 -0.001720906 18 8 -0.004395447 -0.000164369 0.000784725 19 8 0.001741176 0.000312900 0.001608827 ------------------------------------------------------------------- Cartesian Forces: Max 0.023107048 RMS 0.007332532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018605187 RMS 0.003215758 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06724 -0.00181 0.00436 0.00879 0.01104 Eigenvalues --- 0.01130 0.01245 0.01589 0.01738 0.02203 Eigenvalues --- 0.02272 0.02641 0.02703 0.02788 0.02964 Eigenvalues --- 0.03367 0.03439 0.03563 0.04185 0.04410 Eigenvalues --- 0.04827 0.05058 0.05197 0.06197 0.09318 Eigenvalues --- 0.10386 0.10511 0.10906 0.11298 0.11600 Eigenvalues --- 0.15004 0.15294 0.16213 0.24610 0.25710 Eigenvalues --- 0.25769 0.26181 0.26587 0.27049 0.27109 Eigenvalues --- 0.27799 0.28121 0.37867 0.39615 0.46665 Eigenvalues --- 0.50040 0.51313 0.52061 0.53462 0.54297 Eigenvalues --- 0.68630 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.62060 -0.56848 0.21558 0.20569 0.18367 D22 D19 A23 A29 D44 1 -0.16286 -0.15201 0.13944 0.09700 -0.08680 RFO step: Lambda0=2.807678497D-05 Lambda=-1.32007612D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.09291811 RMS(Int)= 0.00390772 Iteration 2 RMS(Cart)= 0.00455324 RMS(Int)= 0.00113846 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00113845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72592 0.00593 0.00000 0.03782 0.03771 2.76363 R2 2.80095 -0.00862 0.00000 -0.05845 -0.05866 2.74229 R3 2.57555 0.00735 0.00000 0.03148 0.03034 2.60589 R4 2.79277 -0.00833 0.00000 -0.05765 -0.05757 2.73519 R5 2.59467 0.00635 0.00000 0.01831 0.01952 2.61419 R6 2.52503 0.01845 0.00000 0.06223 0.06246 2.58749 R7 2.06167 -0.00001 0.00000 -0.00214 -0.00214 2.05954 R8 2.76559 -0.00789 0.00000 -0.04792 -0.04778 2.71781 R9 2.05908 0.00012 0.00000 -0.00107 -0.00107 2.05801 R10 2.52320 0.01861 0.00000 0.06282 0.06272 2.58592 R11 2.05926 0.00011 0.00000 -0.00111 -0.00111 2.05815 R12 2.06146 -0.00001 0.00000 -0.00202 -0.00202 2.05943 R13 2.04499 0.00036 0.00000 0.00553 0.00553 2.05052 R14 2.05708 -0.00003 0.00000 -0.00225 -0.00225 2.05483 R15 4.66469 -0.00159 0.00000 -0.16512 -0.16385 4.50085 R16 2.05515 0.00062 0.00000 -0.00029 -0.00029 2.05487 R17 2.06101 -0.00028 0.00000 -0.00927 -0.00927 2.05175 R18 4.26009 0.00367 0.00000 0.13974 0.13839 4.39847 R19 2.68987 0.00067 0.00000 0.00224 0.00224 2.69211 R20 2.70963 0.00043 0.00000 0.00025 0.00025 2.70988 A1 2.04803 0.00183 0.00000 0.00703 0.00815 2.05618 A2 2.15106 -0.00163 0.00000 -0.03109 -0.03341 2.11765 A3 2.07494 -0.00032 0.00000 0.02407 0.02516 2.10010 A4 2.05657 0.00135 0.00000 0.00711 0.00643 2.06299 A5 2.14197 -0.00242 0.00000 -0.04585 -0.04608 2.09589 A6 2.07429 0.00094 0.00000 0.03790 0.03881 2.11310 A7 2.12784 -0.00041 0.00000 -0.00728 -0.00728 2.12055 A8 2.03093 -0.00013 0.00000 0.02016 0.02013 2.05106 A9 2.12391 0.00054 0.00000 -0.01250 -0.01255 2.11136 A10 2.10024 -0.00108 0.00000 0.00071 0.00084 2.10109 A11 2.13532 0.00081 0.00000 -0.01738 -0.01744 2.11787 A12 2.04762 0.00027 0.00000 0.01666 0.01659 2.06421 A13 2.10111 -0.00116 0.00000 0.00099 0.00078 2.10188 A14 2.04683 0.00032 0.00000 0.01668 0.01678 2.06361 A15 2.13525 0.00084 0.00000 -0.01768 -0.01758 2.11767 A16 2.13023 -0.00055 0.00000 -0.00747 -0.00800 2.12223 A17 2.02802 -0.00010 0.00000 0.02190 0.02213 2.05016 A18 2.12451 0.00066 0.00000 -0.01413 -0.01388 2.11063 A19 2.24492 -0.00068 0.00000 -0.02423 -0.02607 2.21885 A20 2.08096 -0.00066 0.00000 -0.00071 0.00043 2.08139 A21 1.59136 0.00176 0.00000 0.00876 0.00563 1.59698 A22 1.92394 0.00127 0.00000 0.01364 0.01353 1.93747 A23 1.35737 -0.00172 0.00000 0.04860 0.05195 1.40931 A24 2.04207 -0.00016 0.00000 -0.02712 -0.02682 2.01525 A25 2.19718 -0.00023 0.00000 -0.01071 -0.01055 2.18663 A26 2.06797 -0.00033 0.00000 0.02024 0.01955 2.08752 A27 1.66863 0.00093 0.00000 -0.05113 -0.05174 1.61689 A28 1.94583 0.00017 0.00000 0.00323 0.00330 1.94913 A29 1.47797 -0.00046 0.00000 0.01284 0.01042 1.48839 A30 1.93497 0.00046 0.00000 0.00798 0.01089 1.94586 A31 1.33708 0.00102 0.00000 -0.02085 -0.02486 1.31222 A32 2.20926 -0.00081 0.00000 -0.03611 -0.03466 2.17461 A33 1.68341 -0.00003 0.00000 0.03831 0.03857 1.72198 A34 2.08287 -0.00102 0.00000 -0.00382 -0.00393 2.07894 A35 1.73903 0.00059 0.00000 0.04058 0.04141 1.78044 A36 2.19581 0.00056 0.00000 -0.01049 -0.01121 2.18460 D1 -0.03538 -0.00014 0.00000 0.00197 0.00088 -0.03450 D2 -3.02090 0.00074 0.00000 0.00459 0.00329 -3.01761 D3 2.95934 -0.00111 0.00000 0.00433 0.00239 2.96174 D4 -0.02618 -0.00024 0.00000 0.00695 0.00481 -0.02137 D5 -0.02022 -0.00012 0.00000 0.01049 0.01112 -0.00910 D6 -3.13118 -0.00032 0.00000 -0.00004 -0.00008 -3.13126 D7 -3.02157 0.00093 0.00000 0.01299 0.01471 -3.00686 D8 0.15065 0.00073 0.00000 0.00246 0.00352 0.15417 D9 0.68964 -0.00054 0.00000 -0.02673 -0.02757 0.66208 D10 -2.75519 -0.00063 0.00000 -0.07432 -0.07388 -2.82906 D11 -0.62357 0.00011 0.00000 -0.10139 -0.10223 -0.72579 D12 -2.60096 -0.00136 0.00000 -0.02579 -0.02753 -2.62850 D13 0.23739 -0.00145 0.00000 -0.07337 -0.07384 0.16355 D14 2.36901 -0.00071 0.00000 -0.10045 -0.10219 2.26682 D15 0.07233 0.00017 0.00000 -0.01531 -0.01439 0.05793 D16 -3.10311 0.00034 0.00000 -0.00304 -0.00256 -3.10567 D17 3.06407 -0.00098 0.00000 -0.02543 -0.02466 3.03941 D18 -0.11137 -0.00081 0.00000 -0.01316 -0.01283 -0.12420 D19 -0.79436 -0.00085 0.00000 0.06747 0.06639 -0.72797 D20 2.78178 0.00028 0.00000 0.02950 0.02802 2.80979 D21 0.73248 -0.00076 0.00000 0.04582 0.04199 0.77447 D22 2.50482 0.00000 0.00000 0.07283 0.07191 2.57673 D23 -0.20223 0.00113 0.00000 0.03486 0.03354 -0.16869 D24 -2.25153 0.00009 0.00000 0.05119 0.04752 -2.20401 D25 -0.05195 -0.00003 0.00000 0.01536 0.01519 -0.03676 D26 3.09363 0.00009 0.00000 0.01761 0.01722 3.11085 D27 3.12529 -0.00020 0.00000 0.00182 0.00232 3.12761 D28 -0.01232 -0.00008 0.00000 0.00406 0.00435 -0.00797 D29 -0.00659 -0.00011 0.00000 -0.00195 -0.00239 -0.00897 D30 3.13811 0.00010 0.00000 0.00126 0.00126 3.13936 D31 3.13122 -0.00022 0.00000 -0.00417 -0.00443 3.12678 D32 -0.00728 -0.00001 0.00000 -0.00095 -0.00079 -0.00807 D33 0.04294 0.00014 0.00000 -0.01143 -0.01120 0.03174 D34 -3.13096 0.00033 0.00000 0.00032 0.00100 -3.12996 D35 -3.10191 -0.00009 0.00000 -0.01474 -0.01490 -3.11681 D36 0.00737 0.00010 0.00000 -0.00300 -0.00269 0.00467 D37 0.72919 0.00076 0.00000 0.09702 0.09684 0.82603 D38 -1.30899 0.00140 0.00000 0.12052 0.12089 -1.18811 D39 2.44681 0.00146 0.00000 0.12863 0.12842 2.57523 D40 -1.52881 0.00167 0.00000 0.13174 0.13109 -1.39772 D41 2.71619 0.00231 0.00000 0.15524 0.15514 2.87133 D42 0.18881 0.00237 0.00000 0.16335 0.16267 0.35148 D43 2.89276 0.00103 0.00000 0.09170 0.09117 2.98392 D44 0.85457 0.00167 0.00000 0.11520 0.11521 0.96979 D45 -1.67281 0.00173 0.00000 0.12331 0.12274 -1.55006 D46 -0.74137 -0.00134 0.00000 -0.09719 -0.09807 -0.83944 D47 1.43466 -0.00184 0.00000 -0.14996 -0.15065 1.28401 D48 -2.38897 -0.00133 0.00000 -0.12467 -0.12444 -2.51342 D49 1.45116 -0.00164 0.00000 -0.10501 -0.10547 1.34569 D50 -2.65600 -0.00214 0.00000 -0.15778 -0.15805 -2.81405 D51 -0.19645 -0.00163 0.00000 -0.13249 -0.13184 -0.32829 D52 -2.89486 -0.00161 0.00000 -0.09640 -0.09734 -2.99220 D53 -0.71884 -0.00211 0.00000 -0.14917 -0.14992 -0.86875 D54 1.74071 -0.00160 0.00000 -0.12388 -0.12371 1.61701 Item Value Threshold Converged? Maximum Force 0.018605 0.000450 NO RMS Force 0.003216 0.000300 NO Maximum Displacement 0.467496 0.001800 NO RMS Displacement 0.093594 0.001200 NO Predicted change in Energy=-8.851277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806686 0.746606 -0.376524 2 6 0 -0.797023 -0.715386 -0.411841 3 6 0 -1.974967 -1.418525 0.049695 4 6 0 -3.099895 -0.746224 0.446386 5 6 0 -3.122406 0.691768 0.456280 6 6 0 -2.016893 1.404830 0.079543 7 6 0 0.341861 1.476854 -0.598234 8 6 0 0.374107 -1.394468 -0.696478 9 1 0 -1.942970 -2.507914 0.050797 10 1 0 -3.994612 -1.278318 0.766368 11 1 0 -4.036196 1.190613 0.776183 12 1 0 -2.021382 2.494528 0.094232 13 1 0 1.130626 1.256984 -1.310217 14 1 0 1.093494 -1.112662 -1.461646 15 1 0 0.378995 2.517247 -0.284258 16 1 0 0.466162 -2.441875 -0.425755 17 16 0 1.631609 -0.035511 0.714022 18 8 0 1.504562 -0.194250 2.124043 19 8 0 2.872659 0.065531 0.002712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462450 0.000000 3 C 2.496865 1.447402 0.000000 4 C 2.857364 2.457788 1.369239 0.000000 5 C 2.461530 2.853266 2.436240 1.438202 0.000000 6 C 1.451158 2.494967 2.823824 2.436083 1.368411 7 C 1.378977 2.477442 3.764402 4.228355 3.705335 8 C 2.465936 1.383371 2.464853 3.714168 4.231648 9 H 3.473564 2.177243 1.089859 2.144415 3.434159 10 H 3.945807 3.453932 2.147613 1.089051 2.176726 11 H 3.457689 3.941634 3.403535 2.176411 1.089126 12 H 2.179984 3.472566 3.913581 3.433609 2.143193 13 H 2.210304 2.900544 4.318844 4.999580 4.639856 14 H 2.871420 2.198630 3.434117 4.621620 4.970737 15 H 2.132961 3.442269 4.598148 4.825636 4.017534 16 H 3.433507 2.139297 2.689314 4.043838 4.845155 17 S 2.783214 2.761892 3.919368 4.792063 4.816225 18 O 3.532692 3.464041 4.231889 4.931554 4.997529 19 O 3.761018 3.774685 5.069922 6.043773 6.044725 6 7 8 9 10 6 C 0.000000 7 C 2.455257 0.000000 8 C 3.762335 2.873184 0.000000 9 H 3.913548 4.638973 2.677131 0.000000 10 H 3.403291 5.315836 4.608591 2.496633 0.000000 11 H 2.146808 4.597645 5.319977 4.311250 2.469301 12 H 1.089806 2.664599 4.635503 5.003245 4.310425 13 H 3.443859 1.085087 2.824748 5.047159 6.083422 14 H 4.288070 2.831259 1.087389 3.668014 5.557006 15 H 2.666477 1.087372 3.933379 5.545812 5.885454 16 H 4.606303 3.924492 1.085737 2.456702 4.761672 17 S 3.973501 2.381746 2.327571 4.396619 5.762089 18 O 4.374664 3.399302 3.267076 4.640783 5.767096 19 O 5.070241 2.959376 2.977117 5.460331 7.039070 11 12 13 14 15 11 H 0.000000 12 H 2.494940 0.000000 13 H 5.572569 3.665944 0.000000 14 H 6.051998 5.013485 2.374770 0.000000 15 H 4.730583 2.430141 1.790476 3.882395 0.000000 16 H 5.908541 5.552147 3.860744 1.798172 4.961906 17 S 5.799246 4.486600 2.453379 2.486635 3.013665 18 O 5.868098 4.876673 3.747005 3.724194 3.797240 19 O 7.042467 5.464434 2.485563 2.588032 3.508792 16 17 18 19 16 H 0.000000 17 S 2.906535 0.000000 18 O 3.554090 1.424604 0.000000 19 O 3.501698 1.434007 2.537562 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 -0.688803 0.786300 -0.517577 2 6 0 -0.672691 -0.671320 -0.635232 3 6 0 -1.810811 -1.410748 -0.132339 4 6 0 -2.909055 -0.772792 0.379215 5 6 0 -2.939629 0.662146 0.471108 6 6 0 -1.867837 1.406057 0.058303 7 6 0 0.436745 1.539217 -0.778033 8 6 0 0.479585 -1.321788 -1.038801 9 1 0 -1.772138 -2.498149 -0.194439 10 1 0 -3.775693 -1.330760 0.730844 11 1 0 -3.831618 1.133295 0.881680 12 1 0 -1.877961 2.493168 0.134221 13 1 0 1.174655 1.367058 -1.554733 14 1 0 1.141464 -0.990819 -1.835539 15 1 0 0.489555 2.560945 -0.409711 16 1 0 0.596927 -2.381602 -0.834227 17 16 0 1.825094 -0.030461 0.353917 18 8 0 1.798802 -0.268317 1.758278 19 8 0 3.012234 0.122292 -0.435856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0075625 0.6808804 0.6320439 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 336.1671696412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999399 0.031995 0.008698 0.010139 Ang= 3.97 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) = 0.681397899564E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345238 -0.005153379 -0.004519963 2 6 0.005423889 0.006562691 -0.003803653 3 6 -0.012204114 0.004581268 0.005363314 4 6 0.010526646 -0.008116170 -0.003403560 5 6 0.009974853 0.008312301 -0.003196172 6 6 -0.011366163 -0.005434609 0.005433594 7 6 -0.000496250 -0.002628086 0.006109757 8 6 -0.000607152 0.003033165 0.006396137 9 1 -0.000348464 0.000176669 -0.000143234 10 1 0.000237190 -0.000179422 -0.000199019 11 1 0.000203290 0.000174552 -0.000230093 12 1 -0.000264193 -0.000223441 -0.000040371 13 1 -0.002291976 -0.002116536 -0.000924463 14 1 -0.001356580 0.001967791 0.001043516 15 1 0.001200065 -0.000250553 -0.000764154 16 1 0.000575877 -0.000508049 -0.001380615 17 16 0.005143412 0.000056084 -0.006632175 18 8 -0.004991422 0.000310373 -0.000263663 19 8 -0.000704148 -0.000564647 0.001154817 ------------------------------------------------------------------- Cartesian Forces: Max 0.012204114 RMS 0.004402793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012723085 RMS 0.002105758 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06698 -0.00084 0.00435 0.00875 0.01113 Eigenvalues --- 0.01144 0.01248 0.01596 0.01732 0.02202 Eigenvalues --- 0.02309 0.02644 0.02713 0.02795 0.02964 Eigenvalues --- 0.03381 0.03433 0.03556 0.04187 0.04431 Eigenvalues --- 0.04843 0.05055 0.05197 0.06239 0.09703 Eigenvalues --- 0.10254 0.10503 0.10906 0.11338 0.11556 Eigenvalues --- 0.14997 0.15306 0.16192 0.25702 0.25738 Eigenvalues --- 0.25890 0.26175 0.26925 0.27035 0.27254 Eigenvalues --- 0.27956 0.28122 0.37496 0.39853 0.46674 Eigenvalues --- 0.50042 0.51316 0.52000 0.53471 0.54301 Eigenvalues --- 0.69220 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.63011 -0.56007 0.21442 0.20576 0.17930 D22 D19 A23 A29 D24 1 -0.16010 -0.15105 0.14259 0.09282 -0.08151 RFO step: Lambda0=8.454975461D-05 Lambda=-7.10440010D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.10868679 RMS(Int)= 0.01064272 Iteration 2 RMS(Cart)= 0.01090684 RMS(Int)= 0.00155228 Iteration 3 RMS(Cart)= 0.00013698 RMS(Int)= 0.00154608 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00154608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76363 -0.00661 0.00000 -0.04053 -0.04169 2.72194 R2 2.74229 0.00196 0.00000 0.02705 0.02676 2.76905 R3 2.60589 -0.00214 0.00000 -0.00491 -0.00619 2.59970 R4 2.73519 0.00257 0.00000 0.03468 0.03457 2.76976 R5 2.61419 -0.00328 0.00000 -0.01155 -0.01102 2.60317 R6 2.58749 -0.01272 0.00000 -0.05501 -0.05469 2.53279 R7 2.05954 -0.00019 0.00000 0.00009 0.00009 2.05962 R8 2.71781 0.00242 0.00000 0.03385 0.03427 2.75208 R9 2.05801 -0.00017 0.00000 0.00170 0.00170 2.05971 R10 2.58592 -0.01238 0.00000 -0.05401 -0.05389 2.53203 R11 2.05815 -0.00016 0.00000 0.00155 0.00155 2.05970 R12 2.05943 -0.00022 0.00000 -0.00019 -0.00019 2.05924 R13 2.05052 -0.00063 0.00000 0.00579 0.00579 2.05630 R14 2.05483 -0.00042 0.00000 -0.00638 -0.00638 2.04846 R15 4.50085 -0.00308 0.00000 -0.09998 -0.09879 4.40206 R16 2.05487 -0.00112 0.00000 -0.00321 -0.00321 2.05166 R17 2.05175 0.00019 0.00000 -0.00525 -0.00525 2.04650 R18 4.39847 -0.00449 0.00000 0.06058 0.06029 4.45876 R19 2.69211 0.00015 0.00000 0.00053 0.00053 2.69264 R20 2.70988 -0.00122 0.00000 -0.00782 -0.00782 2.70206 A1 2.05618 -0.00040 0.00000 0.00805 0.00899 2.06517 A2 2.11765 -0.00092 0.00000 -0.03497 -0.03820 2.07946 A3 2.10010 0.00124 0.00000 0.02457 0.02668 2.12678 A4 2.06299 -0.00078 0.00000 -0.00253 -0.00294 2.06005 A5 2.09589 0.00120 0.00000 -0.00654 -0.00828 2.08762 A6 2.11310 -0.00049 0.00000 0.00554 0.00749 2.12059 A7 2.12055 -0.00001 0.00000 -0.00562 -0.00600 2.11455 A8 2.05106 0.00028 0.00000 -0.00974 -0.00956 2.04150 A9 2.11136 -0.00027 0.00000 0.01552 0.01569 2.12705 A10 2.10109 0.00068 0.00000 0.00564 0.00582 2.10691 A11 2.11787 -0.00065 0.00000 0.00910 0.00900 2.12688 A12 2.06421 -0.00003 0.00000 -0.01474 -0.01483 2.04938 A13 2.10188 0.00063 0.00000 0.00428 0.00426 2.10614 A14 2.06361 -0.00003 0.00000 -0.01394 -0.01393 2.04968 A15 2.11767 -0.00060 0.00000 0.00967 0.00968 2.12735 A16 2.12223 -0.00011 0.00000 -0.00869 -0.00938 2.11285 A17 2.05016 0.00030 0.00000 -0.00840 -0.00805 2.04210 A18 2.11063 -0.00019 0.00000 0.01708 0.01743 2.12807 A19 2.21885 -0.00136 0.00000 -0.05771 -0.05922 2.15963 A20 2.08139 0.00045 0.00000 0.03589 0.03672 2.11811 A21 1.59698 0.00123 0.00000 -0.00912 -0.01068 1.58630 A22 1.93747 0.00067 0.00000 0.01290 0.01351 1.95098 A23 1.40931 -0.00038 0.00000 0.06118 0.06470 1.47402 A24 2.01525 -0.00072 0.00000 -0.04515 -0.04503 1.97022 A25 2.18663 -0.00083 0.00000 -0.03490 -0.03611 2.15052 A26 2.08752 0.00014 0.00000 0.03563 0.03559 2.12311 A27 1.61689 0.00118 0.00000 -0.03999 -0.03989 1.57700 A28 1.94913 0.00054 0.00000 0.01489 0.01510 1.96424 A29 1.48839 -0.00117 0.00000 -0.02198 -0.02397 1.46443 A30 1.94586 0.00009 0.00000 0.01304 0.01394 1.95980 A31 1.31222 -0.00117 0.00000 -0.03308 -0.03712 1.27510 A32 2.17461 -0.00205 0.00000 -0.12882 -0.13214 2.04247 A33 1.72198 0.00156 0.00000 0.11969 0.12024 1.84222 A34 2.07894 -0.00080 0.00000 -0.05178 -0.06071 2.01823 A35 1.78044 0.00058 0.00000 0.07296 0.07405 1.85449 A36 2.18460 0.00117 0.00000 0.02062 0.02427 2.20887 D1 -0.03450 0.00039 0.00000 0.02997 0.02931 -0.00519 D2 -3.01761 0.00095 0.00000 0.05421 0.05281 -2.96480 D3 2.96174 -0.00010 0.00000 0.01385 0.01346 2.97520 D4 -0.02137 0.00046 0.00000 0.03809 0.03695 0.01558 D5 -0.00910 -0.00037 0.00000 -0.01580 -0.01551 -0.02461 D6 -3.13126 -0.00019 0.00000 -0.01572 -0.01582 3.13611 D7 -3.00686 0.00031 0.00000 0.00532 0.00647 -3.00040 D8 0.15417 0.00048 0.00000 0.00540 0.00616 0.16033 D9 0.66208 0.00089 0.00000 -0.02286 -0.02415 0.63793 D10 -2.82906 0.00015 0.00000 -0.05208 -0.05210 -2.88116 D11 -0.72579 0.00027 0.00000 -0.09947 -0.10102 -0.82682 D12 -2.62850 0.00024 0.00000 -0.04091 -0.04230 -2.67079 D13 0.16355 -0.00049 0.00000 -0.07013 -0.07025 0.09330 D14 2.26682 -0.00038 0.00000 -0.11752 -0.11917 2.14765 D15 0.05793 -0.00014 0.00000 -0.02707 -0.02650 0.03143 D16 -3.10567 -0.00014 0.00000 -0.01861 -0.01848 -3.12416 D17 3.03941 -0.00055 0.00000 -0.05271 -0.05198 2.98742 D18 -0.12420 -0.00054 0.00000 -0.04425 -0.04396 -0.16817 D19 -0.72797 0.00010 0.00000 0.07488 0.07416 -0.65381 D20 2.80979 0.00044 0.00000 0.02106 0.02086 2.83065 D21 0.77447 -0.00050 0.00000 0.01979 0.01936 0.79383 D22 2.57673 0.00070 0.00000 0.10061 0.09952 2.67625 D23 -0.16869 0.00104 0.00000 0.04680 0.04622 -0.12247 D24 -2.20401 0.00010 0.00000 0.04552 0.04472 -2.15929 D25 -0.03676 -0.00011 0.00000 0.00846 0.00840 -0.02836 D26 3.11085 -0.00007 0.00000 0.01003 0.00981 3.12066 D27 3.12761 -0.00012 0.00000 0.00004 0.00032 3.12792 D28 -0.00797 -0.00008 0.00000 0.00160 0.00172 -0.00624 D29 -0.00897 0.00009 0.00000 0.00694 0.00658 -0.00239 D30 3.13936 0.00003 0.00000 0.00516 0.00506 -3.13876 D31 3.12678 0.00005 0.00000 0.00550 0.00531 3.13210 D32 -0.00807 -0.00001 0.00000 0.00372 0.00379 -0.00427 D33 0.03174 0.00018 0.00000 -0.00267 -0.00263 0.02911 D34 -3.12996 0.00000 0.00000 -0.00304 -0.00261 -3.13257 D35 -3.11681 0.00024 0.00000 -0.00093 -0.00113 -3.11794 D36 0.00467 0.00006 0.00000 -0.00130 -0.00111 0.00356 D37 0.82603 -0.00075 0.00000 0.08080 0.08220 0.90823 D38 -1.18811 0.00104 0.00000 0.16931 0.16547 -1.02264 D39 2.57523 -0.00065 0.00000 0.12425 0.12453 2.69976 D40 -1.39772 0.00082 0.00000 0.14343 0.14490 -1.25282 D41 2.87133 0.00262 0.00000 0.23193 0.22817 3.09950 D42 0.35148 0.00093 0.00000 0.18687 0.18724 0.53872 D43 2.98392 0.00025 0.00000 0.10136 0.10340 3.08733 D44 0.96979 0.00204 0.00000 0.18987 0.18667 1.15646 D45 -1.55006 0.00035 0.00000 0.14481 0.14574 -1.40432 D46 -0.83944 0.00136 0.00000 -0.05860 -0.05993 -0.89937 D47 1.28401 -0.00159 0.00000 -0.22405 -0.22206 1.06195 D48 -2.51342 0.00008 0.00000 -0.16044 -0.16129 -2.67471 D49 1.34569 0.00045 0.00000 -0.09084 -0.09159 1.25410 D50 -2.81405 -0.00250 0.00000 -0.25629 -0.25372 -3.06777 D51 -0.32829 -0.00083 0.00000 -0.19268 -0.19295 -0.52124 D52 -2.99220 0.00058 0.00000 -0.08253 -0.08395 -3.07615 D53 -0.86875 -0.00237 0.00000 -0.24798 -0.24608 -1.11483 D54 1.61701 -0.00070 0.00000 -0.18437 -0.18531 1.43170 Item Value Threshold Converged? Maximum Force 0.012723 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.697343 0.001800 NO RMS Displacement 0.114676 0.001200 NO Predicted change in Energy=-5.801329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804391 0.730559 -0.408598 2 6 0 -0.795476 -0.708734 -0.464049 3 6 0 -1.976745 -1.424309 0.026679 4 6 0 -3.050001 -0.761858 0.480192 5 6 0 -3.059170 0.693564 0.531013 6 6 0 -1.993339 1.398324 0.127733 7 6 0 0.356956 1.418478 -0.674299 8 6 0 0.374833 -1.371166 -0.762672 9 1 0 -1.944758 -2.513198 -0.007815 10 1 0 -3.941797 -1.281942 0.829774 11 1 0 -3.958703 1.177155 0.911752 12 1 0 -1.974900 2.487247 0.164632 13 1 0 1.083517 1.111019 -1.423730 14 1 0 1.097209 -1.005613 -1.486044 15 1 0 0.463723 2.465934 -0.416449 16 1 0 0.504251 -2.423496 -0.542101 17 16 0 1.557590 0.010287 0.740589 18 8 0 1.135544 -0.054701 2.099984 19 8 0 2.906703 0.052280 0.268718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440388 0.000000 3 C 2.491453 1.465694 0.000000 4 C 2.839017 2.444850 1.340296 0.000000 5 C 2.443004 2.842692 2.431334 1.456337 0.000000 6 C 1.465318 2.494950 2.824490 2.430462 1.339895 7 C 1.375702 2.428443 3.744191 4.206431 3.694347 8 C 2.435813 1.377539 2.481092 3.693975 4.210595 9 H 3.461650 2.187484 1.089905 2.127652 3.437379 10 H 3.927727 3.449910 2.127594 1.089952 2.184242 11 H 3.448544 3.931337 3.388086 2.184435 1.089946 12 H 2.187381 3.464184 3.913988 3.436874 2.127716 13 H 2.177025 2.786234 4.230458 4.921235 4.599690 14 H 2.791284 2.171375 3.451497 4.596178 4.922521 15 H 2.149349 3.415606 4.613701 4.854777 4.055830 16 H 3.417372 2.153089 2.734452 4.054483 4.854442 17 S 2.723670 2.739538 3.880626 4.679092 4.671752 18 O 3.266951 3.275800 3.982558 4.543411 4.540617 19 O 3.832889 3.849963 5.107540 6.015800 6.005971 6 7 8 9 10 6 C 0.000000 7 C 2.483455 0.000000 8 C 3.751151 2.791100 0.000000 9 H 3.914171 4.604363 2.693427 0.000000 10 H 3.387208 5.294694 4.601862 2.491126 0.000000 11 H 2.127501 4.604206 5.298789 4.303520 2.460521 12 H 1.089704 2.698819 4.611776 5.003508 4.303241 13 H 3.457835 1.088149 2.664671 4.930538 6.004858 14 H 4.234935 2.661414 1.085691 3.702909 5.552563 15 H 2.733693 1.083997 3.853713 5.546126 5.916777 16 H 4.614428 3.847068 1.082959 2.508217 4.790880 17 S 3.861519 2.329470 2.359474 4.381156 5.649873 18 O 3.973784 3.236217 3.241382 4.469372 5.375774 19 O 5.083514 3.042529 3.082260 5.494981 6.999777 11 12 13 14 15 11 H 0.000000 12 H 2.491988 0.000000 13 H 5.557233 3.710904 0.000000 14 H 6.006343 4.935854 2.117593 0.000000 15 H 4.794051 2.506989 1.798487 3.687408 0.000000 16 H 5.915771 5.546265 3.688579 1.803613 4.891212 17 S 5.640954 4.352647 2.473991 2.490362 2.926684 18 O 5.374079 4.458918 3.711895 3.710162 3.624552 19 O 6.986604 5.456184 2.703574 2.733604 3.501903 16 17 18 19 16 H 0.000000 17 S 2.945865 0.000000 18 O 3.604211 1.424886 0.000000 19 O 3.543821 1.429871 2.549899 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 -0.644337 0.712475 -0.645141 2 6 0 -0.655382 -0.727870 -0.643362 3 6 0 -1.809327 -1.407134 -0.047318 4 6 0 -2.842433 -0.712528 0.449279 5 6 0 -2.831770 0.743753 0.442254 6 6 0 -1.787293 1.417248 -0.058536 7 6 0 0.504414 1.373210 -1.014405 8 6 0 0.484877 -1.417732 -0.991950 9 1 0 -1.792001 -2.496877 -0.040207 10 1 0 -3.714767 -1.206037 0.877624 11 1 0 -3.698418 1.254380 0.861970 12 1 0 -1.754148 2.506418 -0.066586 13 1 0 1.175908 1.026510 -1.797326 14 1 0 1.161527 -1.090922 -1.775573 15 1 0 0.639941 2.428385 -0.806346 16 1 0 0.616820 -2.462302 -0.738446 17 16 0 1.780688 0.005016 0.373254 18 8 0 1.449455 -0.000726 1.759094 19 8 0 3.095748 0.009684 -0.188107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046839 0.7069060 0.6629082 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 338.3489064271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998468 0.053087 0.014286 0.006319 Ang= 6.34 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) = 0.513239747164E-02 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 1.0001 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 -0.007215682 0.011072800 -0.000937054 2 6 -0.005628027 -0.013414372 0.001505131 3 6 0.017027174 -0.006146510 -0.006941193 4 6 -0.013706536 0.011146159 0.006001643 5 6 -0.014014902 -0.012035618 0.005246181 6 6 0.017596028 0.006767383 -0.006987109 7 6 0.003462084 0.002413338 0.003309159 8 6 0.001876842 0.001322088 0.004627465 9 1 0.000330919 -0.000240539 -0.000327956 10 1 -0.000432288 0.000228220 0.000132520 11 1 -0.000399701 -0.000255690 0.000205887 12 1 0.000444391 0.000311236 -0.000114389 13 1 -0.000355042 0.000823027 -0.000306555 14 1 0.000746192 -0.001119556 -0.000592303 15 1 -0.000098308 0.000101286 0.000056139 16 1 -0.000696679 -0.000286005 -0.001039276 17 16 0.004937782 -0.000970342 -0.003697427 18 8 -0.002324005 0.000317703 -0.000197674 19 8 -0.001550243 -0.000034607 0.000056811 ------------------------------------------------------------------- Cartesian Forces: Max 0.017596028 RMS 0.005915639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017913345 RMS 0.002799216 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06661 0.00228 0.00476 0.00909 0.01121 Eigenvalues --- 0.01158 0.01249 0.01592 0.01727 0.02199 Eigenvalues --- 0.02310 0.02643 0.02709 0.02793 0.02962 Eigenvalues --- 0.03326 0.03406 0.03560 0.04182 0.04433 Eigenvalues --- 0.04874 0.05044 0.05194 0.06238 0.09727 Eigenvalues --- 0.10096 0.10599 0.10906 0.11358 0.11526 Eigenvalues --- 0.14976 0.15311 0.16103 0.25707 0.25759 Eigenvalues --- 0.26121 0.26169 0.27002 0.27013 0.27535 Eigenvalues --- 0.28122 0.28414 0.37142 0.39894 0.46572 Eigenvalues --- 0.50043 0.51316 0.51915 0.53462 0.54300 Eigenvalues --- 0.69760 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.63711 -0.55494 0.21193 0.20588 0.17493 D22 D19 A23 A29 D24 1 -0.15584 -0.14916 0.14746 0.08761 -0.08335 RFO step: Lambda0=1.743674319D-04 Lambda=-4.06378663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03891109 RMS(Int)= 0.00159950 Iteration 2 RMS(Cart)= 0.00146867 RMS(Int)= 0.00058077 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00058077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72194 0.01092 0.00000 0.06086 0.06070 2.78264 R2 2.76905 -0.00427 0.00000 -0.03704 -0.03705 2.73200 R3 2.59970 0.00361 0.00000 0.00298 0.00251 2.60221 R4 2.76976 -0.00388 0.00000 -0.03587 -0.03586 2.73390 R5 2.60317 0.00150 0.00000 -0.00539 -0.00508 2.59809 R6 2.53279 0.01725 0.00000 0.05099 0.05100 2.58380 R7 2.05962 0.00026 0.00000 -0.00074 -0.00074 2.05888 R8 2.75208 -0.00336 0.00000 -0.03445 -0.03445 2.71763 R9 2.05971 0.00029 0.00000 -0.00112 -0.00112 2.05859 R10 2.53203 0.01791 0.00000 0.05285 0.05283 2.58487 R11 2.05970 0.00029 0.00000 -0.00126 -0.00126 2.05844 R12 2.05924 0.00031 0.00000 -0.00039 -0.00039 2.05885 R13 2.05630 -0.00026 0.00000 -0.00107 -0.00107 2.05523 R14 2.04846 0.00010 0.00000 -0.00319 -0.00319 2.04527 R15 4.40206 0.00029 0.00000 0.12699 0.12721 4.52927 R16 2.05166 0.00051 0.00000 0.00559 0.00559 2.05725 R17 2.04650 -0.00002 0.00000 0.00151 0.00151 2.04800 R18 4.45876 -0.00066 0.00000 -0.05841 -0.05844 4.40032 R19 2.69264 0.00049 0.00000 -0.00026 -0.00026 2.69238 R20 2.70206 -0.00148 0.00000 -0.00811 -0.00811 2.69396 A1 2.06517 0.00050 0.00000 -0.00541 -0.00539 2.05978 A2 2.07946 -0.00034 0.00000 -0.00583 -0.00656 2.07290 A3 2.12678 -0.00030 0.00000 0.00460 0.00439 2.13117 A4 2.06005 0.00101 0.00000 -0.00118 -0.00135 2.05870 A5 2.08762 -0.00089 0.00000 -0.00772 -0.00740 2.08022 A6 2.12059 -0.00021 0.00000 0.00717 0.00700 2.12759 A7 2.11455 0.00006 0.00000 0.00447 0.00450 2.11905 A8 2.04150 -0.00047 0.00000 0.00934 0.00932 2.05082 A9 2.12705 0.00041 0.00000 -0.01383 -0.01385 2.11320 A10 2.10691 -0.00093 0.00000 -0.00216 -0.00215 2.10476 A11 2.12688 0.00089 0.00000 -0.00996 -0.00997 2.11691 A12 2.04938 0.00004 0.00000 0.01212 0.01211 2.06148 A13 2.10614 -0.00083 0.00000 -0.00165 -0.00166 2.10448 A14 2.04968 -0.00003 0.00000 0.01198 0.01199 2.06167 A15 2.12735 0.00085 0.00000 -0.01034 -0.01034 2.11701 A16 2.11285 0.00018 0.00000 0.00591 0.00591 2.11875 A17 2.04210 -0.00056 0.00000 0.00818 0.00819 2.05029 A18 2.12807 0.00038 0.00000 -0.01413 -0.01412 2.11395 A19 2.15963 -0.00011 0.00000 -0.01567 -0.01590 2.14373 A20 2.11811 -0.00002 0.00000 0.01632 0.01650 2.13461 A21 1.58630 0.00015 0.00000 0.00524 0.00555 1.59185 A22 1.95098 -0.00005 0.00000 0.00145 0.00143 1.95241 A23 1.47402 -0.00076 0.00000 -0.01943 -0.01925 1.45477 A24 1.97022 0.00107 0.00000 0.00190 0.00119 1.97141 A25 2.15052 0.00087 0.00000 -0.00381 -0.00357 2.14695 A26 2.12311 -0.00095 0.00000 0.00342 0.00176 2.12487 A27 1.57700 0.00094 0.00000 0.03681 0.03689 1.61389 A28 1.96424 -0.00029 0.00000 -0.01468 -0.01452 1.94972 A29 1.46443 -0.00093 0.00000 -0.02319 -0.02300 1.44142 A30 1.95980 0.00132 0.00000 0.02847 0.02775 1.98754 A31 1.27510 0.00305 0.00000 -0.00305 -0.00393 1.27117 A32 2.04247 -0.00221 0.00000 -0.09608 -0.09751 1.94496 A33 1.84222 -0.00003 0.00000 0.07846 0.07785 1.92007 A34 2.01823 -0.00218 0.00000 -0.05983 -0.06260 1.95563 A35 1.85449 0.00017 0.00000 0.04133 0.04084 1.89534 A36 2.20887 0.00169 0.00000 0.02900 0.03098 2.23985 D1 -0.00519 0.00019 0.00000 0.01707 0.01696 0.01177 D2 -2.96480 0.00074 0.00000 0.02671 0.02640 -2.93839 D3 2.97520 -0.00080 0.00000 -0.02758 -0.02728 2.94792 D4 0.01558 -0.00025 0.00000 -0.01794 -0.01783 -0.00225 D5 -0.02461 -0.00034 0.00000 -0.01454 -0.01439 -0.03901 D6 3.13611 -0.00039 0.00000 -0.01267 -0.01255 3.12356 D7 -3.00040 0.00067 0.00000 0.03243 0.03251 -2.96788 D8 0.16033 0.00063 0.00000 0.03430 0.03435 0.19468 D9 0.63793 0.00151 0.00000 0.02516 0.02500 0.66293 D10 -2.88116 0.00092 0.00000 0.03269 0.03227 -2.84889 D11 -0.82682 0.00232 0.00000 0.04417 0.04348 -0.78334 D12 -2.67079 0.00056 0.00000 -0.02213 -0.02212 -2.69292 D13 0.09330 -0.00003 0.00000 -0.01461 -0.01486 0.07845 D14 2.14765 0.00137 0.00000 -0.00313 -0.00365 2.14400 D15 0.03143 0.00008 0.00000 -0.01053 -0.01046 0.02097 D16 -3.12416 0.00006 0.00000 -0.01283 -0.01282 -3.13698 D17 2.98742 -0.00056 0.00000 -0.02202 -0.02179 2.96564 D18 -0.16817 -0.00057 0.00000 -0.02432 -0.02415 -0.19231 D19 -0.65381 -0.00116 0.00000 0.02583 0.02596 -0.62785 D20 2.83065 0.00024 0.00000 0.08383 0.08398 2.91463 D21 0.79383 -0.00172 0.00000 0.02259 0.02280 0.81663 D22 2.67625 -0.00072 0.00000 0.03678 0.03676 2.71302 D23 -0.12247 0.00068 0.00000 0.09478 0.09479 -0.02768 D24 -2.15929 -0.00128 0.00000 0.03355 0.03360 -2.12569 D25 -0.02836 -0.00018 0.00000 0.00045 0.00053 -0.02783 D26 3.12066 -0.00005 0.00000 0.00159 0.00164 3.12230 D27 3.12792 -0.00016 0.00000 0.00267 0.00278 3.13070 D28 -0.00624 -0.00003 0.00000 0.00382 0.00389 -0.00236 D29 -0.00239 0.00006 0.00000 0.00270 0.00271 0.00032 D30 -3.13876 0.00019 0.00000 0.00492 0.00496 -3.13380 D31 3.13210 -0.00006 0.00000 0.00151 0.00155 3.13365 D32 -0.00427 0.00007 0.00000 0.00373 0.00380 -0.00047 D33 0.02911 0.00020 0.00000 0.00454 0.00458 0.03369 D34 -3.13257 0.00023 0.00000 0.00284 0.00293 -3.12964 D35 -3.11794 0.00006 0.00000 0.00229 0.00232 -3.11562 D36 0.00356 0.00010 0.00000 0.00059 0.00067 0.00424 D37 0.90823 -0.00095 0.00000 -0.01373 -0.01375 0.89448 D38 -1.02264 -0.00009 0.00000 0.04239 0.04078 -0.98186 D39 2.69976 -0.00010 0.00000 0.01014 0.01064 2.71040 D40 -1.25282 -0.00086 0.00000 0.00168 0.00197 -1.25084 D41 3.09950 0.00000 0.00000 0.05781 0.05650 -3.12718 D42 0.53872 -0.00001 0.00000 0.02555 0.02636 0.56508 D43 3.08733 -0.00056 0.00000 0.00806 0.00829 3.09561 D44 1.15646 0.00030 0.00000 0.06418 0.06281 1.21927 D45 -1.40432 0.00029 0.00000 0.03192 0.03267 -1.37165 D46 -0.89937 0.00018 0.00000 0.00543 0.00497 -0.89440 D47 1.06195 -0.00079 0.00000 -0.09521 -0.09383 0.96812 D48 -2.67471 -0.00046 0.00000 -0.06756 -0.06800 -2.74271 D49 1.25410 0.00101 0.00000 -0.00150 -0.00215 1.25194 D50 -3.06777 0.00003 0.00000 -0.10214 -0.10095 3.11446 D51 -0.52124 0.00036 0.00000 -0.07449 -0.07512 -0.59637 D52 -3.07615 0.00039 0.00000 -0.02522 -0.02635 -3.10249 D53 -1.11483 -0.00059 0.00000 -0.12586 -0.12514 -1.23997 D54 1.43170 -0.00026 0.00000 -0.09821 -0.09932 1.33238 Item Value Threshold Converged? Maximum Force 0.017913 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.185706 0.001800 NO RMS Displacement 0.038946 0.001200 NO Predicted change in Energy=-2.258399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821326 0.758172 -0.438006 2 6 0 -0.795982 -0.713789 -0.469206 3 6 0 -1.951760 -1.422818 0.035218 4 6 0 -3.048371 -0.754955 0.505192 5 6 0 -3.069473 0.682510 0.542598 6 6 0 -1.992799 1.405771 0.108212 7 6 0 0.343781 1.446602 -0.692578 8 6 0 0.384853 -1.358164 -0.753149 9 1 0 -1.923360 -2.511727 0.012723 10 1 0 -3.924656 -1.290833 0.868053 11 1 0 -3.960849 1.173011 0.931682 12 1 0 -1.994949 2.494714 0.142856 13 1 0 1.066022 1.127077 -1.440313 14 1 0 1.113438 -0.974631 -1.465349 15 1 0 0.467924 2.489753 -0.432161 16 1 0 0.508168 -2.421999 -0.587087 17 16 0 1.585475 -0.026816 0.732839 18 8 0 1.037273 -0.064178 2.047369 19 8 0 2.957639 -0.037870 0.346418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472510 0.000000 3 C 2.501708 1.446717 0.000000 4 C 2.852877 2.454466 1.367286 0.000000 5 C 2.453869 2.853447 2.437032 1.438107 0.000000 6 C 1.445713 2.501663 2.829828 2.437326 1.367853 7 C 1.377032 2.452803 3.746034 4.217606 3.709420 8 C 2.456230 1.374851 2.466874 3.705983 4.216122 9 H 3.479925 2.176194 1.089511 2.143460 3.434748 10 H 3.941429 3.451064 2.145542 1.089361 2.175165 11 H 3.450325 3.941939 3.402706 2.175215 1.089279 12 H 2.174940 3.479458 3.919248 3.435307 2.144406 13 H 2.168593 2.792650 4.217365 4.924963 4.607808 14 H 2.793090 2.169383 3.442094 4.609983 4.926938 15 H 2.158835 3.444054 4.624016 4.875560 4.090166 16 H 3.450112 2.152368 2.727064 4.076896 4.869670 17 S 2.789225 2.754665 3.866204 4.696226 4.712524 18 O 3.210567 3.180560 3.850840 4.421308 4.437031 19 O 3.940759 3.900228 5.110492 6.050750 6.073180 6 7 8 9 10 6 C 0.000000 7 C 2.470332 0.000000 8 C 3.746266 2.805721 0.000000 9 H 3.919276 4.615815 2.691675 0.000000 10 H 3.403101 5.305532 4.604856 2.495466 0.000000 11 H 2.146043 4.609004 5.303832 4.309656 2.464931 12 H 1.089496 2.695579 4.616378 5.008643 4.310458 13 H 3.439766 1.087583 2.666947 4.928348 6.006805 14 H 4.217952 2.655544 1.088651 3.710728 5.561217 15 H 2.742659 1.082308 3.862175 5.561561 5.939541 16 H 4.624944 3.873529 1.083757 2.506024 4.800718 17 S 3.904678 2.396785 2.328550 4.359504 5.654871 18 O 3.886183 3.204793 3.153245 4.346910 5.245589 19 O 5.162139 3.180475 3.093776 5.482287 7.014841 11 12 13 14 15 11 H 0.000000 12 H 2.496780 0.000000 13 H 5.558589 3.707614 0.000000 14 H 6.008869 4.927955 2.102391 0.000000 15 H 4.817459 2.529113 1.797492 3.672345 0.000000 16 H 5.933201 5.565293 3.692578 1.797935 4.914360 17 S 5.678101 4.418781 2.514735 2.439919 2.989860 18 O 5.268455 4.401075 3.685626 3.629589 3.604829 19 O 7.047996 5.566286 2.850916 2.749746 3.632319 16 17 18 19 16 H 0.000000 17 S 2.939337 0.000000 18 O 3.574861 1.424749 0.000000 19 O 3.543362 1.425580 2.565488 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 -0.674646 0.765002 -0.645432 2 6 0 -0.642931 -0.706780 -0.679187 3 6 0 -1.760220 -1.422595 -0.102764 4 6 0 -2.828517 -0.761191 0.436455 5 6 0 -2.855406 0.676117 0.476109 6 6 0 -1.812687 1.405687 -0.025375 7 6 0 0.467962 1.460192 -0.973116 8 6 0 0.521116 -1.344273 -1.038093 9 1 0 -1.727090 -2.511316 -0.127765 10 1 0 -3.676875 -1.302209 0.853944 11 1 0 -3.723019 1.161366 0.921429 12 1 0 -1.818847 2.494589 0.010079 13 1 0 1.142998 1.145058 -1.765487 14 1 0 1.200727 -0.956335 -1.794924 15 1 0 0.602456 2.503955 -0.720408 16 1 0 0.660816 -2.407435 -0.880937 17 16 0 1.806192 -0.006525 0.369442 18 8 0 1.342925 -0.047454 1.716148 19 8 0 3.151043 -0.009576 -0.103470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0098116 0.7050770 0.6588683 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 338.0293774113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.020460 0.003631 -0.005410 Ang= -2.46 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) = 0.496348068907E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0001 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 0.007583578 -0.008960176 0.001456414 2 6 0.000672476 0.010089643 -0.000091124 3 6 -0.012405951 0.003213575 0.004227031 4 6 0.008858852 -0.008913493 -0.003834043 5 6 0.009122433 0.009773747 -0.003531087 6 6 -0.013248570 -0.003738821 0.004347987 7 6 0.000198995 -0.002559813 -0.001342182 8 6 0.002467926 0.000069715 -0.002807591 9 1 -0.000203742 -0.000007362 0.000111492 10 1 0.000221255 -0.000205427 -0.000098152 11 1 0.000253927 0.000229821 -0.000019678 12 1 -0.000260167 0.000003821 0.000141401 13 1 0.000504415 0.000664990 0.001301044 14 1 -0.000402640 -0.001823785 -0.001319280 15 1 -0.001074992 -0.000235256 0.000479845 16 1 0.000054260 0.000484370 0.001463477 17 16 -0.002658738 0.001860336 -0.000396370 18 8 0.000830334 -0.000096358 0.000378434 19 8 -0.000513650 0.000150474 -0.000467619 ------------------------------------------------------------------- Cartesian Forces: Max 0.013248570 RMS 0.004277104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011744316 RMS 0.001916779 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06665 0.00077 0.00481 0.00930 0.01115 Eigenvalues --- 0.01170 0.01251 0.01612 0.01725 0.02200 Eigenvalues --- 0.02274 0.02644 0.02735 0.02849 0.02963 Eigenvalues --- 0.03354 0.03487 0.03547 0.04181 0.04563 Eigenvalues --- 0.04876 0.05114 0.05195 0.06252 0.09825 Eigenvalues --- 0.10298 0.10615 0.10905 0.11403 0.11518 Eigenvalues --- 0.14942 0.15325 0.15990 0.25712 0.25766 Eigenvalues --- 0.26163 0.26282 0.27004 0.27023 0.27669 Eigenvalues --- 0.28122 0.30429 0.37291 0.39942 0.47033 Eigenvalues --- 0.50043 0.51317 0.51898 0.53450 0.54293 Eigenvalues --- 0.70592 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 0.63412 0.55774 -0.21373 -0.20809 -0.17468 D22 A23 D19 D24 D42 1 0.15367 -0.14811 0.14700 0.08456 -0.08398 RFO step: Lambda0=2.607076135D-06 Lambda=-1.79290645D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04014378 RMS(Int)= 0.00114793 Iteration 2 RMS(Cart)= 0.00115302 RMS(Int)= 0.00020435 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00020435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78264 -0.00688 0.00000 -0.02304 -0.02312 2.75952 R2 2.73200 0.00462 0.00000 0.01809 0.01810 2.75010 R3 2.60221 -0.00176 0.00000 -0.00093 -0.00095 2.60126 R4 2.73390 0.00396 0.00000 0.01593 0.01591 2.74981 R5 2.59809 0.00235 0.00000 0.00396 0.00392 2.60201 R6 2.58380 -0.01103 0.00000 -0.01909 -0.01910 2.56470 R7 2.05888 0.00000 0.00000 0.00054 0.00054 2.05942 R8 2.71763 0.00404 0.00000 0.01420 0.01421 2.73184 R9 2.05859 -0.00011 0.00000 0.00030 0.00030 2.05890 R10 2.58487 -0.01174 0.00000 -0.02028 -0.02026 2.56460 R11 2.05844 -0.00011 0.00000 0.00040 0.00040 2.05883 R12 2.05885 0.00001 0.00000 0.00053 0.00053 2.05938 R13 2.05523 -0.00075 0.00000 -0.00149 -0.00149 2.05374 R14 2.04527 -0.00023 0.00000 0.00223 0.00223 2.04750 R15 4.52927 -0.00294 0.00000 -0.04711 -0.04717 4.48209 R16 2.05725 -0.00005 0.00000 -0.00411 -0.00411 2.05314 R17 2.04800 -0.00025 0.00000 -0.00006 -0.00006 2.04794 R18 4.40032 0.00024 0.00000 0.05573 0.05588 4.45620 R19 2.69238 0.00003 0.00000 -0.00037 -0.00037 2.69202 R20 2.69396 -0.00037 0.00000 0.00289 0.00289 2.69684 A1 2.05978 -0.00061 0.00000 -0.00016 -0.00023 2.05955 A2 2.07290 0.00157 0.00000 0.01758 0.01740 2.09030 A3 2.13117 -0.00084 0.00000 -0.01286 -0.01286 2.11831 A4 2.05870 -0.00040 0.00000 0.00033 0.00041 2.05911 A5 2.08022 -0.00021 0.00000 0.00956 0.00943 2.08965 A6 2.12759 0.00067 0.00000 -0.01002 -0.00997 2.11762 A7 2.11905 -0.00006 0.00000 0.00013 0.00008 2.11913 A8 2.05082 0.00027 0.00000 -0.00548 -0.00546 2.04536 A9 2.11320 -0.00021 0.00000 0.00533 0.00535 2.11855 A10 2.10476 0.00050 0.00000 -0.00024 -0.00026 2.10450 A11 2.11691 -0.00056 0.00000 0.00505 0.00506 2.12197 A12 2.06148 0.00006 0.00000 -0.00480 -0.00479 2.05669 A13 2.10448 0.00052 0.00000 -0.00020 -0.00019 2.10429 A14 2.06167 0.00007 0.00000 -0.00490 -0.00491 2.05676 A15 2.11701 -0.00058 0.00000 0.00511 0.00511 2.12212 A16 2.11875 0.00006 0.00000 0.00018 0.00018 2.11894 A17 2.05029 0.00028 0.00000 -0.00490 -0.00490 2.04539 A18 2.11395 -0.00033 0.00000 0.00472 0.00472 2.11867 A19 2.14373 0.00064 0.00000 0.01370 0.01366 2.15740 A20 2.13461 -0.00048 0.00000 -0.01348 -0.01352 2.12110 A21 1.59185 -0.00046 0.00000 0.00619 0.00639 1.59825 A22 1.95241 0.00000 0.00000 0.00116 0.00123 1.95364 A23 1.45477 0.00017 0.00000 -0.01583 -0.01591 1.43886 A24 1.97141 0.00006 0.00000 0.00902 0.00905 1.98046 A25 2.14695 0.00014 0.00000 0.01444 0.01441 2.16136 A26 2.12487 0.00043 0.00000 -0.00969 -0.01001 2.11486 A27 1.61389 -0.00142 0.00000 -0.00670 -0.00691 1.60698 A28 1.94972 -0.00054 0.00000 0.00379 0.00383 1.95354 A29 1.44142 0.00184 0.00000 0.01192 0.01217 1.45359 A30 1.98754 -0.00032 0.00000 -0.02228 -0.02264 1.96491 A31 1.27117 -0.00051 0.00000 0.01021 0.00976 1.28093 A32 1.94496 0.00038 0.00000 0.06075 0.06028 2.00524 A33 1.92007 -0.00010 0.00000 -0.05550 -0.05556 1.86451 A34 1.95563 0.00034 0.00000 0.02984 0.02878 1.98441 A35 1.89534 0.00000 0.00000 -0.02561 -0.02568 1.86966 A36 2.23985 -0.00022 0.00000 -0.01052 -0.00986 2.22999 D1 0.01177 -0.00041 0.00000 -0.01074 -0.01067 0.00110 D2 -2.93839 -0.00082 0.00000 -0.00885 -0.00880 -2.94720 D3 2.94792 0.00016 0.00000 0.01157 0.01195 2.95987 D4 -0.00225 -0.00026 0.00000 0.01346 0.01382 0.01157 D5 -0.03901 0.00053 0.00000 0.00705 0.00700 -0.03201 D6 3.12356 0.00035 0.00000 0.00692 0.00687 3.13043 D7 -2.96788 -0.00036 0.00000 -0.01990 -0.01980 -2.98769 D8 0.19468 -0.00054 0.00000 -0.02004 -0.01993 0.17475 D9 0.66293 -0.00102 0.00000 -0.02237 -0.02237 0.64056 D10 -2.84889 -0.00045 0.00000 -0.01747 -0.01749 -2.86639 D11 -0.78334 -0.00089 0.00000 -0.00670 -0.00667 -0.79001 D12 -2.69292 -0.00039 0.00000 0.00266 0.00275 -2.69017 D13 0.07845 0.00019 0.00000 0.00757 0.00763 0.08607 D14 2.14400 -0.00025 0.00000 0.01833 0.01845 2.16245 D15 0.02097 0.00003 0.00000 0.00941 0.00940 0.03037 D16 -3.13698 0.00000 0.00000 0.00764 0.00764 -3.12934 D17 2.96564 0.00035 0.00000 0.00977 0.00977 2.97541 D18 -0.19231 0.00032 0.00000 0.00800 0.00801 -0.18430 D19 -0.62785 -0.00080 0.00000 -0.04456 -0.04445 -0.67230 D20 2.91463 -0.00079 0.00000 -0.07194 -0.07181 2.84282 D21 0.81663 0.00047 0.00000 -0.03525 -0.03500 0.78162 D22 2.71302 -0.00111 0.00000 -0.04388 -0.04379 2.66922 D23 -0.02768 -0.00110 0.00000 -0.07127 -0.07116 -0.09884 D24 -2.12569 0.00017 0.00000 -0.03458 -0.03435 -2.16004 D25 -0.02783 0.00018 0.00000 -0.00397 -0.00397 -0.03180 D26 3.12230 0.00002 0.00000 -0.00545 -0.00543 3.11686 D27 3.13070 0.00022 0.00000 -0.00203 -0.00203 3.12867 D28 -0.00236 0.00005 0.00000 -0.00350 -0.00349 -0.00585 D29 0.00032 -0.00008 0.00000 -0.00021 -0.00018 0.00014 D30 -3.13380 -0.00014 0.00000 -0.00173 -0.00169 -3.13549 D31 3.13365 0.00007 0.00000 0.00126 0.00127 3.13492 D32 -0.00047 0.00001 0.00000 -0.00026 -0.00023 -0.00071 D33 0.03369 -0.00029 0.00000 -0.00155 -0.00151 0.03217 D34 -3.12964 -0.00010 0.00000 -0.00153 -0.00150 -3.13114 D35 -3.11562 -0.00022 0.00000 -0.00003 0.00001 -3.11561 D36 0.00424 -0.00003 0.00000 -0.00001 0.00002 0.00426 D37 0.89448 0.00025 0.00000 -0.02035 -0.02019 0.87429 D38 -0.98186 0.00012 0.00000 -0.04402 -0.04457 -1.02643 D39 2.71040 0.00012 0.00000 -0.03257 -0.03243 2.67797 D40 -1.25084 -0.00045 0.00000 -0.03419 -0.03397 -1.28481 D41 -3.12718 -0.00058 0.00000 -0.05785 -0.05835 3.09765 D42 0.56508 -0.00058 0.00000 -0.04640 -0.04621 0.51887 D43 3.09561 -0.00052 0.00000 -0.02931 -0.02903 3.06658 D44 1.21927 -0.00065 0.00000 -0.05298 -0.05341 1.16586 D45 -1.37165 -0.00066 0.00000 -0.04153 -0.04127 -1.41292 D46 -0.89440 0.00002 0.00000 0.02357 0.02353 -0.87087 D47 0.96812 0.00021 0.00000 0.08762 0.08805 1.05617 D48 -2.74271 0.00026 0.00000 0.07500 0.07488 -2.66783 D49 1.25194 0.00028 0.00000 0.03860 0.03848 1.29043 D50 3.11446 0.00047 0.00000 0.10265 0.10300 -3.06572 D51 -0.59637 0.00052 0.00000 0.09003 0.08984 -0.50653 D52 -3.10249 0.00047 0.00000 0.04720 0.04698 -3.05551 D53 -1.23997 0.00066 0.00000 0.11124 0.11150 -1.12847 D54 1.33238 0.00071 0.00000 0.09862 0.09834 1.43072 Item Value Threshold Converged? Maximum Force 0.011744 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.225419 0.001800 NO RMS Displacement 0.040183 0.001200 NO Predicted change in Energy=-9.953722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812018 0.744854 -0.418786 2 6 0 -0.798994 -0.714631 -0.465096 3 6 0 -1.971280 -1.423678 0.025236 4 6 0 -3.062377 -0.756997 0.480187 5 6 0 -3.074923 0.687824 0.526759 6 6 0 -1.995770 1.400979 0.116098 7 6 0 0.345683 1.446822 -0.667382 8 6 0 0.374715 -1.378482 -0.743712 9 1 0 -1.943118 -2.512711 -0.004392 10 1 0 -3.950216 -1.284968 0.826663 11 1 0 -3.971792 1.176974 0.905365 12 1 0 -1.987048 2.490048 0.154414 13 1 0 1.085573 1.145333 -1.404125 14 1 0 1.105850 -1.035579 -1.470544 15 1 0 0.442448 2.492615 -0.401109 16 1 0 0.489382 -2.432808 -0.520770 17 16 0 1.601805 -0.003253 0.727244 18 8 0 1.156559 -0.069820 2.078790 19 8 0 2.946568 0.027308 0.250467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460277 0.000000 3 C 2.498714 1.455139 0.000000 4 C 2.850933 2.453214 1.357179 0.000000 5 C 2.453170 2.851405 2.434747 1.445626 0.000000 6 C 1.455291 2.499174 2.826225 2.434558 1.357130 7 C 1.376529 2.454197 3.753373 4.217654 3.701701 8 C 2.454072 1.376923 2.469214 3.701050 4.217075 9 H 3.473159 2.180449 1.089800 2.137776 3.436063 10 H 3.939493 3.453133 2.139559 1.089522 2.178989 11 H 3.453154 3.939922 3.397067 2.179004 1.089488 12 H 2.180586 3.473504 3.915889 3.435951 2.137784 13 H 2.175346 2.809419 4.241137 4.937103 4.609485 14 H 2.820346 2.177697 3.443358 4.610539 4.943501 15 H 2.151434 3.439724 4.620087 4.860088 4.060801 16 H 3.435342 2.148289 2.715019 4.052808 4.851797 17 S 2.774814 2.773368 3.908627 4.731148 4.731761 18 O 3.282816 3.272817 3.979120 4.563679 4.570368 19 O 3.884552 3.884809 5.132380 6.064267 6.063907 6 7 8 9 10 6 C 0.000000 7 C 2.469483 0.000000 8 C 3.752849 2.826484 0.000000 9 H 3.915898 4.621262 2.684291 0.000000 10 H 3.396921 5.305619 4.602157 2.495285 0.000000 11 H 2.139575 4.602927 5.304897 4.307778 2.463295 12 H 1.089777 2.684269 4.620614 5.005471 4.307748 13 H 3.445448 1.086795 2.703906 4.951112 6.020129 14 H 4.251388 2.717579 1.086474 3.691575 5.559061 15 H 2.721044 1.083488 3.886818 5.558920 5.922251 16 H 4.612972 3.885057 1.083723 2.487989 4.779450 17 S 3.909977 2.371822 2.358118 4.404446 5.698914 18 O 3.994070 3.240245 3.207865 4.462663 5.396625 19 O 5.131446 3.101946 3.095008 5.515948 7.044126 11 12 13 14 15 11 H 0.000000 12 H 2.495455 0.000000 13 H 5.559828 3.698419 0.000000 14 H 6.026838 4.963522 2.182017 0.000000 15 H 4.787828 2.492200 1.798560 3.745923 0.000000 16 H 5.913245 5.551854 3.733477 1.798430 4.927099 17 S 5.699969 4.407329 2.475576 2.478294 2.974331 18 O 5.406608 4.487585 3.689490 3.678727 3.636747 19 O 7.043744 5.514969 2.729644 2.734932 3.573920 16 17 18 19 16 H 0.000000 17 S 2.949197 0.000000 18 O 3.575828 1.424553 0.000000 19 O 3.561564 1.427108 2.560533 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 -0.665495 0.740194 -0.634301 2 6 0 -0.662989 -0.719945 -0.654294 3 6 0 -1.804395 -1.412548 -0.075568 4 6 0 -2.860052 -0.730834 0.437062 5 6 0 -2.862137 0.714646 0.457556 6 6 0 -1.808447 1.413392 -0.035690 7 6 0 0.477095 1.430204 -0.970765 8 6 0 0.486624 -1.396147 -0.996428 9 1 0 -1.783799 -2.502095 -0.086771 10 1 0 -3.726080 -1.246805 0.850373 11 1 0 -3.729874 1.216248 0.884653 12 1 0 -1.791669 2.502900 -0.018223 13 1 0 1.165780 1.110713 -1.748429 14 1 0 1.170517 -1.071130 -1.775581 15 1 0 0.596380 2.480030 -0.730797 16 1 0 0.610198 -2.446952 -0.761920 17 16 0 1.814107 -0.002199 0.365708 18 8 0 1.457670 -0.041388 1.744392 19 8 0 3.125031 0.011201 -0.198151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0071669 0.6975971 0.6514916 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4734866989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.009054 -0.004713 0.003344 Ang= 1.23 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) = 0.406561406004E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0001 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 0.001824023 -0.000375544 -0.000095460 2 6 0.001708205 0.001011072 0.001193589 3 6 -0.002024497 0.000534629 0.000498749 4 6 0.001427597 -0.001671803 -0.000555241 5 6 0.001430950 0.001729827 -0.000490051 6 6 -0.002123594 -0.000596606 0.000223236 7 6 -0.000166250 -0.002286395 0.000232552 8 6 0.000092545 0.001511592 0.000399180 9 1 -0.000103207 -0.000034277 -0.000028802 10 1 0.000057024 -0.000083782 -0.000003924 11 1 0.000071959 0.000085876 0.000049797 12 1 -0.000059422 0.000028116 0.000047032 13 1 -0.000114589 0.000644126 -0.000023388 14 1 -0.000066463 -0.000173601 0.000105076 15 1 -0.000195749 -0.000255335 0.000275548 16 1 -0.000159252 -0.000119096 -0.000253949 17 16 -0.000257067 -0.000207575 -0.000895896 18 8 -0.000695193 0.000226332 -0.000439576 19 8 -0.000647019 0.000032445 -0.000238472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286395 RMS 0.000832376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820614 RMS 0.000426783 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06261 0.00403 0.00552 0.00822 0.01053 Eigenvalues --- 0.01152 0.01248 0.01622 0.01715 0.02151 Eigenvalues --- 0.02252 0.02646 0.02736 0.02868 0.02957 Eigenvalues --- 0.03352 0.03472 0.03533 0.04183 0.04539 Eigenvalues --- 0.04815 0.05113 0.05158 0.06175 0.09947 Eigenvalues --- 0.10412 0.10587 0.10906 0.11419 0.11530 Eigenvalues --- 0.14961 0.15328 0.16045 0.25713 0.25767 Eigenvalues --- 0.26167 0.26303 0.27012 0.27045 0.27684 Eigenvalues --- 0.28122 0.31292 0.37405 0.40335 0.47146 Eigenvalues --- 0.50043 0.51329 0.51936 0.53497 0.54296 Eigenvalues --- 0.70989 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 0.62489 0.55147 -0.21473 -0.20858 -0.18009 D19 D22 A23 D21 D24 1 0.16972 0.16836 -0.13747 0.09340 0.09203 RFO step: Lambda0=2.615897735D-05 Lambda=-1.45090965D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01375342 RMS(Int)= 0.00008892 Iteration 2 RMS(Cart)= 0.00010233 RMS(Int)= 0.00002452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75952 -0.00105 0.00000 -0.00443 -0.00444 2.75509 R2 2.75010 0.00064 0.00000 0.00614 0.00613 2.75623 R3 2.60126 -0.00155 0.00000 -0.00436 -0.00435 2.59691 R4 2.74981 0.00067 0.00000 0.00520 0.00520 2.75501 R5 2.60201 -0.00086 0.00000 -0.00382 -0.00382 2.59818 R6 2.56470 -0.00180 0.00000 -0.00627 -0.00626 2.55843 R7 2.05942 0.00003 0.00000 0.00029 0.00029 2.05971 R8 2.73184 0.00089 0.00000 0.00545 0.00546 2.73729 R9 2.05890 -0.00001 0.00000 0.00003 0.00003 2.05893 R10 2.56460 -0.00182 0.00000 -0.00612 -0.00611 2.55849 R11 2.05883 0.00000 0.00000 0.00005 0.00005 2.05889 R12 2.05938 0.00003 0.00000 0.00031 0.00031 2.05969 R13 2.05374 -0.00024 0.00000 -0.00249 -0.00249 2.05126 R14 2.04750 -0.00020 0.00000 0.00094 0.00094 2.04844 R15 4.48209 -0.00142 0.00000 0.02196 0.02196 4.50406 R16 2.05314 -0.00017 0.00000 -0.00016 -0.00016 2.05298 R17 2.04794 0.00005 0.00000 0.00106 0.00106 2.04900 R18 4.45620 -0.00140 0.00000 -0.00975 -0.00976 4.44644 R19 2.69202 -0.00021 0.00000 -0.00100 -0.00100 2.69101 R20 2.69684 -0.00053 0.00000 -0.00194 -0.00194 2.69490 A1 2.05955 -0.00006 0.00000 -0.00169 -0.00169 2.05786 A2 2.09030 0.00013 0.00000 0.00256 0.00246 2.09276 A3 2.11831 -0.00005 0.00000 -0.00302 -0.00300 2.11531 A4 2.05911 -0.00006 0.00000 0.00097 0.00098 2.06008 A5 2.08965 0.00017 0.00000 0.00016 0.00005 2.08970 A6 2.11762 -0.00006 0.00000 0.00074 0.00078 2.11840 A7 2.11913 0.00001 0.00000 0.00007 0.00006 2.11919 A8 2.04536 0.00008 0.00000 -0.00085 -0.00085 2.04451 A9 2.11855 -0.00009 0.00000 0.00075 0.00075 2.11930 A10 2.10450 0.00004 0.00000 -0.00019 -0.00020 2.10431 A11 2.12197 -0.00012 0.00000 0.00078 0.00078 2.12274 A12 2.05669 0.00008 0.00000 -0.00057 -0.00057 2.05613 A13 2.10429 0.00006 0.00000 0.00019 0.00019 2.10448 A14 2.05676 0.00007 0.00000 -0.00081 -0.00081 2.05595 A15 2.12212 -0.00013 0.00000 0.00061 0.00061 2.12273 A16 2.11894 0.00002 0.00000 0.00090 0.00089 2.11982 A17 2.04539 0.00007 0.00000 -0.00146 -0.00146 2.04393 A18 2.11867 -0.00008 0.00000 0.00061 0.00062 2.11928 A19 2.15740 0.00037 0.00000 0.01271 0.01267 2.17006 A20 2.12110 -0.00024 0.00000 -0.00826 -0.00826 2.11284 A21 1.59825 -0.00026 0.00000 -0.00116 -0.00118 1.59706 A22 1.95364 -0.00013 0.00000 -0.00061 -0.00064 1.95300 A23 1.43886 0.00038 0.00000 -0.00518 -0.00511 1.43375 A24 1.98046 0.00002 0.00000 -0.00106 -0.00109 1.97937 A25 2.16136 0.00014 0.00000 0.00381 0.00378 2.16514 A26 2.11486 -0.00005 0.00000 0.00017 0.00020 2.11506 A27 1.60698 -0.00048 0.00000 -0.00272 -0.00276 1.60422 A28 1.95354 -0.00010 0.00000 -0.00674 -0.00676 1.94678 A29 1.45359 0.00029 0.00000 0.00511 0.00513 1.45871 A30 1.96491 0.00031 0.00000 0.00687 0.00687 1.97178 A31 1.28093 0.00003 0.00000 -0.00280 -0.00285 1.27808 A32 2.00524 -0.00042 0.00000 -0.01509 -0.01514 1.99010 A33 1.86451 -0.00010 0.00000 0.00698 0.00701 1.87152 A34 1.98441 -0.00026 0.00000 -0.00686 -0.00694 1.97747 A35 1.86966 -0.00008 0.00000 -0.00058 -0.00055 1.86911 A36 2.22999 0.00055 0.00000 0.01145 0.01148 2.24147 D1 0.00110 0.00005 0.00000 -0.00269 -0.00270 -0.00159 D2 -2.94720 -0.00022 0.00000 -0.01335 -0.01337 -2.96056 D3 2.95987 0.00015 0.00000 -0.01595 -0.01596 2.94391 D4 0.01157 -0.00012 0.00000 -0.02661 -0.02663 -0.01506 D5 -0.03201 0.00010 0.00000 0.00592 0.00593 -0.02608 D6 3.13043 0.00001 0.00000 0.00347 0.00348 3.13391 D7 -2.98769 -0.00003 0.00000 0.01879 0.01877 -2.96892 D8 0.17475 -0.00011 0.00000 0.01633 0.01632 0.19107 D9 0.64056 0.00014 0.00000 0.00963 0.00960 0.65016 D10 -2.86639 0.00013 0.00000 0.02268 0.02266 -2.84373 D11 -0.79001 -0.00012 0.00000 0.01748 0.01747 -0.77254 D12 -2.69017 0.00024 0.00000 -0.00391 -0.00394 -2.69411 D13 0.08607 0.00023 0.00000 0.00913 0.00912 0.09519 D14 2.16245 -0.00002 0.00000 0.00394 0.00393 2.16638 D15 0.03037 -0.00017 0.00000 -0.00292 -0.00292 0.02745 D16 -3.12934 -0.00014 0.00000 -0.00532 -0.00532 -3.13467 D17 2.97541 0.00014 0.00000 0.00785 0.00785 2.98326 D18 -0.18430 0.00017 0.00000 0.00545 0.00545 -0.17885 D19 -0.67230 0.00024 0.00000 0.01872 0.01873 -0.65357 D20 2.84282 0.00029 0.00000 0.02943 0.02944 2.87226 D21 0.78162 0.00026 0.00000 0.02288 0.02290 0.80452 D22 2.66922 -0.00005 0.00000 0.00767 0.00768 2.67690 D23 -0.09884 0.00001 0.00000 0.01839 0.01838 -0.08046 D24 -2.16004 -0.00002 0.00000 0.01183 0.01184 -2.14820 D25 -0.03180 0.00013 0.00000 0.00550 0.00551 -0.02629 D26 3.11686 0.00008 0.00000 0.00272 0.00271 3.11958 D27 3.12867 0.00010 0.00000 0.00802 0.00803 3.13670 D28 -0.00585 0.00005 0.00000 0.00523 0.00523 -0.00061 D29 0.00014 0.00002 0.00000 -0.00225 -0.00225 -0.00211 D30 -3.13549 -0.00002 0.00000 -0.00169 -0.00170 -3.13719 D31 3.13492 0.00007 0.00000 0.00044 0.00044 3.13536 D32 -0.00071 0.00003 0.00000 0.00100 0.00100 0.00029 D33 0.03217 -0.00013 0.00000 -0.00355 -0.00356 0.02861 D34 -3.13114 -0.00005 0.00000 -0.00102 -0.00103 -3.13217 D35 -3.11561 -0.00010 0.00000 -0.00414 -0.00414 -3.11976 D36 0.00426 -0.00001 0.00000 -0.00161 -0.00161 0.00265 D37 0.87429 0.00021 0.00000 -0.00361 -0.00361 0.87067 D38 -1.02643 0.00042 0.00000 0.00276 0.00272 -1.02372 D39 2.67797 0.00015 0.00000 -0.00654 -0.00655 2.67142 D40 -1.28481 -0.00018 0.00000 -0.01690 -0.01689 -1.30171 D41 3.09765 0.00003 0.00000 -0.01054 -0.01056 3.08709 D42 0.51887 -0.00024 0.00000 -0.01983 -0.01983 0.49904 D43 3.06658 -0.00020 0.00000 -0.01407 -0.01407 3.05252 D44 1.16586 0.00001 0.00000 -0.00770 -0.00774 1.15812 D45 -1.41292 -0.00025 0.00000 -0.01700 -0.01700 -1.42993 D46 -0.87087 -0.00007 0.00000 -0.00582 -0.00578 -0.87665 D47 1.05617 -0.00048 0.00000 -0.02240 -0.02236 1.03381 D48 -2.66783 0.00001 0.00000 -0.01274 -0.01272 -2.68055 D49 1.29043 0.00011 0.00000 -0.00184 -0.00184 1.28859 D50 -3.06572 -0.00030 0.00000 -0.01843 -0.01842 -3.08414 D51 -0.50653 0.00019 0.00000 -0.00877 -0.00878 -0.51531 D52 -3.05551 0.00013 0.00000 -0.00687 -0.00685 -3.06236 D53 -1.12847 -0.00027 0.00000 -0.02345 -0.02343 -1.15190 D54 1.43072 0.00021 0.00000 -0.01380 -0.01379 1.41693 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.050625 0.001800 NO RMS Displacement 0.013755 0.001200 NO Predicted change in Energy=-6.027410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811843 0.745632 -0.429228 2 6 0 -0.794850 -0.711813 -0.462750 3 6 0 -1.965268 -1.422407 0.037871 4 6 0 -3.053571 -0.757649 0.492450 5 6 0 -3.072292 0.690398 0.524033 6 6 0 -2.000946 1.402418 0.101803 7 6 0 0.343742 1.449996 -0.667955 8 6 0 0.375306 -1.373622 -0.751011 9 1 0 -1.934332 -2.511615 0.012158 10 1 0 -3.937865 -1.285280 0.848438 11 1 0 -3.969677 1.178801 0.902465 12 1 0 -1.996769 2.492046 0.127624 13 1 0 1.097188 1.162181 -1.394414 14 1 0 1.105685 -1.029443 -1.477871 15 1 0 0.430990 2.493216 -0.386690 16 1 0 0.486931 -2.432303 -0.545086 17 16 0 1.600357 -0.015842 0.729557 18 8 0 1.131005 -0.080573 2.072450 19 8 0 2.947254 0.005688 0.261466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457930 0.000000 3 C 2.499792 1.457889 0.000000 4 C 2.852137 2.452820 1.353864 0.000000 5 C 2.453851 2.850733 2.434297 1.448513 0.000000 6 C 1.458536 2.498672 2.825773 2.434444 1.353895 7 C 1.374225 2.451922 3.752387 4.214495 3.696905 8 C 2.450328 1.374900 2.470425 3.699029 4.215667 9 H 3.473393 2.182485 1.089950 2.135362 3.436547 10 H 3.940691 3.453494 2.137045 1.089540 2.181229 11 H 3.454411 3.939258 3.395800 2.181101 1.089517 12 H 2.182680 3.472443 3.915608 3.436633 2.135374 13 H 2.179334 2.821288 4.255605 4.947202 4.613847 14 H 2.815574 2.177933 3.447121 4.610363 4.941757 15 H 2.144876 3.432299 4.610250 4.845944 4.043829 16 H 3.435041 2.147050 2.715328 4.051678 4.854105 17 S 2.782326 2.764596 3.894937 4.718638 4.730186 18 O 3.273480 3.245708 3.940424 4.523882 4.545294 19 O 3.892993 3.878485 5.120774 6.053589 6.064050 6 7 8 9 10 6 C 0.000000 7 C 2.468269 0.000000 8 C 3.752368 2.825016 0.000000 9 H 3.915626 4.620230 2.685494 0.000000 10 H 3.396003 5.302201 4.601031 2.493473 0.000000 11 H 2.137046 4.598407 5.303557 4.307487 2.464878 12 H 1.089942 2.682686 4.619754 5.005382 4.307623 13 H 3.448886 1.085478 2.713924 4.966421 6.030938 14 H 4.249761 2.717377 1.086388 3.695771 5.560087 15 H 2.709756 1.083988 3.884362 5.549969 5.906730 16 H 4.616609 3.886881 1.084283 2.485824 4.778743 17 S 3.921086 2.383443 2.352956 4.386065 5.683089 18 O 3.986456 3.236085 3.196090 4.421657 5.351912 19 O 5.144029 3.118994 3.089098 5.498077 7.029652 11 12 13 14 15 11 H 0.000000 12 H 2.493463 0.000000 13 H 5.563187 3.695634 0.000000 14 H 6.025084 4.960213 2.193229 0.000000 15 H 4.770270 2.481639 1.797492 3.749001 0.000000 16 H 5.915811 5.556123 3.743539 1.794704 4.928382 17 S 5.699328 4.426188 2.480357 2.478876 2.984761 18 O 5.382550 4.492626 3.683032 3.675020 3.627917 19 O 7.044928 5.535635 2.739007 2.736451 3.597149 16 17 18 19 16 H 0.000000 17 S 2.950206 0.000000 18 O 3.577283 1.424023 0.000000 19 O 3.556335 1.426080 2.566294 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 -0.668213 0.751410 -0.633476 2 6 0 -0.652959 -0.706101 -0.664872 3 6 0 -1.788471 -1.415806 -0.088354 4 6 0 -2.845436 -0.750249 0.433955 5 6 0 -2.862536 0.697861 0.463550 6 6 0 -1.820840 1.409145 -0.028362 7 6 0 0.469371 1.455453 -0.947675 8 6 0 0.496402 -1.368334 -1.026489 9 1 0 -1.758915 -2.505062 -0.113652 10 1 0 -3.704794 -1.277256 0.847314 11 1 0 -3.733830 1.186931 0.897952 12 1 0 -1.815349 2.498827 -0.005219 13 1 0 1.174542 1.166188 -1.720541 14 1 0 1.178330 -1.025611 -1.799635 15 1 0 0.574232 2.499297 -0.674872 16 1 0 0.621393 -2.426544 -0.825895 17 16 0 1.813867 -0.007122 0.369143 18 8 0 1.432024 -0.069010 1.739620 19 8 0 3.127804 0.013623 -0.184794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056123 0.6995997 0.6533611 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6184207152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008134 0.001002 -0.001738 Ang= -0.96 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) = 0.404697572282E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0001 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 0.000480749 0.001178454 0.001975603 2 6 -0.000071295 -0.001083980 -0.000142051 3 6 0.001051336 -0.000454639 -0.000925188 4 6 -0.000930527 0.000763793 0.000290901 5 6 -0.000684236 -0.000691764 0.000433502 6 6 0.000829530 0.000492582 -0.000848907 7 6 0.000080740 -0.000267346 0.000056480 8 6 0.000009747 -0.000656070 -0.000725393 9 1 0.000139885 -0.000006288 0.000096634 10 1 -0.000043621 0.000066516 0.000056450 11 1 -0.000055432 -0.000059917 0.000021640 12 1 0.000044723 0.000007527 -0.000027152 13 1 -0.000144991 -0.000004449 -0.000029974 14 1 -0.000015590 0.000222268 0.000127637 15 1 0.000058293 0.000075941 -0.000310692 16 1 0.000026884 0.000092008 0.000372468 17 16 -0.000419820 0.000167413 -0.000286447 18 8 -0.000098547 0.000103304 -0.000106480 19 8 -0.000257829 0.000054645 -0.000029030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975603 RMS 0.000513454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210736 RMS 0.000244359 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05971 0.00348 0.00515 0.01001 0.01055 Eigenvalues --- 0.01158 0.01248 0.01620 0.01900 0.02249 Eigenvalues --- 0.02473 0.02677 0.02747 0.02931 0.02964 Eigenvalues --- 0.03364 0.03476 0.03606 0.04178 0.04530 Eigenvalues --- 0.04690 0.05110 0.05178 0.06083 0.09945 Eigenvalues --- 0.10414 0.10599 0.10906 0.11420 0.11530 Eigenvalues --- 0.14958 0.15327 0.16044 0.25713 0.25768 Eigenvalues --- 0.26167 0.26316 0.27013 0.27042 0.27688 Eigenvalues --- 0.28122 0.31666 0.37384 0.40348 0.47157 Eigenvalues --- 0.50043 0.51331 0.51935 0.53504 0.54302 Eigenvalues --- 0.71150 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 A31 1 -0.60240 -0.56787 0.22832 0.21383 0.17826 D22 D19 A23 A29 D24 1 -0.17735 -0.17295 0.12801 0.09213 -0.08459 RFO step: Lambda0=5.412573660D-06 Lambda=-6.22417212D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00601453 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75509 0.00113 0.00000 0.00232 0.00233 2.75742 R2 2.75623 -0.00029 0.00000 -0.00205 -0.00205 2.75419 R3 2.59691 -0.00027 0.00000 -0.00057 -0.00058 2.59633 R4 2.75501 -0.00041 0.00000 -0.00170 -0.00170 2.75331 R5 2.59818 -0.00012 0.00000 0.00014 0.00015 2.59834 R6 2.55843 0.00121 0.00000 0.00252 0.00252 2.56095 R7 2.05971 0.00001 0.00000 -0.00002 -0.00002 2.05969 R8 2.73729 -0.00021 0.00000 -0.00142 -0.00142 2.73587 R9 2.05893 0.00002 0.00000 -0.00003 -0.00003 2.05890 R10 2.55849 0.00101 0.00000 0.00216 0.00216 2.56065 R11 2.05889 0.00003 0.00000 0.00001 0.00001 2.05890 R12 2.05969 0.00001 0.00000 -0.00003 -0.00003 2.05966 R13 2.05126 -0.00008 0.00000 0.00031 0.00031 2.05157 R14 2.04844 0.00000 0.00000 0.00004 0.00004 2.04848 R15 4.50406 -0.00057 0.00000 -0.01164 -0.01165 4.49240 R16 2.05298 -0.00003 0.00000 -0.00065 -0.00065 2.05232 R17 2.04900 -0.00002 0.00000 -0.00077 -0.00077 2.04823 R18 4.44644 -0.00011 0.00000 0.01703 0.01704 4.46348 R19 2.69101 -0.00007 0.00000 -0.00016 -0.00016 2.69085 R20 2.69490 -0.00023 0.00000 -0.00033 -0.00033 2.69458 A1 2.05786 0.00007 0.00000 0.00088 0.00087 2.05873 A2 2.09276 0.00004 0.00000 -0.00103 -0.00107 2.09170 A3 2.11531 -0.00005 0.00000 0.00211 0.00210 2.11741 A4 2.06008 -0.00001 0.00000 -0.00068 -0.00068 2.05940 A5 2.08970 0.00011 0.00000 0.00066 0.00065 2.09036 A6 2.11840 -0.00011 0.00000 -0.00039 -0.00039 2.11801 A7 2.11919 -0.00003 0.00000 0.00014 0.00014 2.11933 A8 2.04451 -0.00008 0.00000 -0.00007 -0.00007 2.04444 A9 2.11930 0.00011 0.00000 -0.00004 -0.00004 2.11926 A10 2.10431 0.00001 0.00000 0.00010 0.00010 2.10441 A11 2.12274 0.00008 0.00000 0.00002 0.00002 2.12276 A12 2.05613 -0.00010 0.00000 -0.00012 -0.00012 2.05601 A13 2.10448 0.00000 0.00000 -0.00006 -0.00006 2.10442 A14 2.05595 -0.00008 0.00000 -0.00003 -0.00003 2.05593 A15 2.12273 0.00008 0.00000 0.00010 0.00010 2.12283 A16 2.11982 -0.00004 0.00000 -0.00031 -0.00031 2.11951 A17 2.04393 -0.00003 0.00000 0.00035 0.00035 2.04427 A18 2.11928 0.00007 0.00000 -0.00003 -0.00003 2.11926 A19 2.17006 -0.00001 0.00000 -0.00188 -0.00188 2.16818 A20 2.11284 0.00008 0.00000 0.00202 0.00203 2.11486 A21 1.59706 -0.00038 0.00000 -0.00184 -0.00187 1.59520 A22 1.95300 -0.00008 0.00000 -0.00102 -0.00102 1.95197 A23 1.43375 0.00022 0.00000 0.00327 0.00328 1.43703 A24 1.97937 0.00024 0.00000 0.00087 0.00088 1.98025 A25 2.16514 -0.00004 0.00000 -0.00182 -0.00187 2.16326 A26 2.11506 0.00007 0.00000 0.00089 0.00088 2.11593 A27 1.60422 -0.00046 0.00000 -0.00451 -0.00451 1.59971 A28 1.94678 0.00011 0.00000 0.00558 0.00555 1.95233 A29 1.45871 -0.00003 0.00000 -0.00811 -0.00812 1.45059 A30 1.97178 0.00013 0.00000 -0.00070 -0.00070 1.97108 A31 1.27808 0.00047 0.00000 -0.00053 -0.00055 1.27753 A32 1.99010 -0.00015 0.00000 -0.00120 -0.00120 1.98890 A33 1.87152 -0.00018 0.00000 -0.00131 -0.00131 1.87021 A34 1.97747 0.00002 0.00000 0.00432 0.00432 1.98179 A35 1.86911 -0.00025 0.00000 -0.00425 -0.00424 1.86486 A36 2.24147 0.00019 0.00000 0.00172 0.00172 2.24319 D1 -0.00159 -0.00011 0.00000 -0.00212 -0.00212 -0.00371 D2 -2.96056 -0.00007 0.00000 0.00043 0.00043 -2.96014 D3 2.94391 0.00021 0.00000 0.00915 0.00915 2.95306 D4 -0.01506 0.00024 0.00000 0.01170 0.01170 -0.00336 D5 -0.02608 0.00016 0.00000 0.00348 0.00348 -0.02259 D6 3.13391 0.00012 0.00000 0.00288 0.00289 3.13680 D7 -2.96892 -0.00017 0.00000 -0.00757 -0.00758 -2.97650 D8 0.19107 -0.00021 0.00000 -0.00817 -0.00818 0.18289 D9 0.65016 -0.00020 0.00000 -0.01090 -0.01090 0.63925 D10 -2.84373 -0.00027 0.00000 -0.01423 -0.01423 -2.85796 D11 -0.77254 -0.00021 0.00000 -0.01374 -0.01374 -0.78629 D12 -2.69411 0.00014 0.00000 0.00060 0.00060 -2.69351 D13 0.09519 0.00007 0.00000 -0.00273 -0.00273 0.09246 D14 2.16638 0.00013 0.00000 -0.00224 -0.00224 2.16413 D15 0.02745 0.00001 0.00000 0.00046 0.00046 0.02791 D16 -3.13467 0.00009 0.00000 0.00234 0.00234 -3.13233 D17 2.98326 0.00000 0.00000 -0.00202 -0.00202 2.98124 D18 -0.17885 0.00008 0.00000 -0.00014 -0.00014 -0.17899 D19 -0.65357 0.00013 0.00000 0.00539 0.00539 -0.64818 D20 2.87226 -0.00035 0.00000 -0.01110 -0.01110 2.86116 D21 0.80452 -0.00021 0.00000 -0.00738 -0.00738 0.79714 D22 2.67690 0.00016 0.00000 0.00805 0.00805 2.68495 D23 -0.08046 -0.00033 0.00000 -0.00844 -0.00844 -0.08890 D24 -2.14820 -0.00018 0.00000 -0.00472 -0.00471 -2.15291 D25 -0.02629 0.00004 0.00000 0.00005 0.00005 -0.02625 D26 3.11958 0.00005 0.00000 0.00047 0.00047 3.12004 D27 3.13670 -0.00005 0.00000 -0.00191 -0.00191 3.13479 D28 -0.00061 -0.00004 0.00000 -0.00149 -0.00149 -0.00211 D29 -0.00211 0.00001 0.00000 0.00125 0.00125 -0.00086 D30 -3.13719 -0.00004 0.00000 -0.00035 -0.00035 -3.13753 D31 3.13536 0.00000 0.00000 0.00085 0.00085 3.13621 D32 0.00029 -0.00005 0.00000 -0.00075 -0.00075 -0.00046 D33 0.02861 -0.00012 0.00000 -0.00306 -0.00306 0.02555 D34 -3.13217 -0.00008 0.00000 -0.00243 -0.00243 -3.13460 D35 -3.11976 -0.00006 0.00000 -0.00140 -0.00140 -3.12116 D36 0.00265 -0.00002 0.00000 -0.00077 -0.00077 0.00188 D37 0.87067 0.00023 0.00000 0.00607 0.00606 0.87673 D38 -1.02372 0.00001 0.00000 0.00128 0.00127 -1.02244 D39 2.67142 0.00012 0.00000 0.00168 0.00168 2.67309 D40 -1.30171 0.00020 0.00000 0.00789 0.00789 -1.29382 D41 3.08709 -0.00003 0.00000 0.00310 0.00311 3.09019 D42 0.49904 0.00009 0.00000 0.00351 0.00351 0.50254 D43 3.05252 0.00020 0.00000 0.00765 0.00764 3.06016 D44 1.15812 -0.00003 0.00000 0.00286 0.00286 1.16098 D45 -1.42993 0.00008 0.00000 0.00326 0.00326 -1.42667 D46 -0.87665 -0.00008 0.00000 -0.00134 -0.00134 -0.87800 D47 1.03381 -0.00009 0.00000 -0.00357 -0.00358 1.03023 D48 -2.68055 -0.00007 0.00000 -0.00081 -0.00081 -2.68136 D49 1.28859 -0.00007 0.00000 -0.00237 -0.00236 1.28623 D50 -3.08414 -0.00007 0.00000 -0.00460 -0.00459 -3.08873 D51 -0.51531 -0.00005 0.00000 -0.00184 -0.00182 -0.51713 D52 -3.06236 0.00004 0.00000 0.00033 0.00033 -3.06203 D53 -1.15190 0.00004 0.00000 -0.00190 -0.00190 -1.15380 D54 1.41693 0.00006 0.00000 0.00086 0.00087 1.41779 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.030235 0.001800 NO RMS Displacement 0.006017 0.001200 NO Predicted change in Energy=-2.848564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809700 0.744522 -0.423608 2 6 0 -0.795503 -0.713986 -0.464953 3 6 0 -1.966959 -1.423689 0.031872 4 6 0 -3.054887 -0.757983 0.489925 5 6 0 -3.070487 0.689184 0.528376 6 6 0 -1.997167 1.401458 0.107922 7 6 0 0.345308 1.446788 -0.669442 8 6 0 0.373690 -1.377399 -0.753824 9 1 0 -1.937830 -2.512849 0.002684 10 1 0 -3.940251 -1.285283 0.843692 11 1 0 -3.967007 1.177695 0.908734 12 1 0 -1.991472 2.490986 0.136800 13 1 0 1.094849 1.153659 -1.398061 14 1 0 1.107629 -1.027367 -1.473754 15 1 0 0.435384 2.491969 -0.396398 16 1 0 0.486448 -2.434810 -0.544176 17 16 0 1.597649 -0.008842 0.732069 18 8 0 1.127483 -0.064574 2.074991 19 8 0 2.943872 0.010348 0.262461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459163 0.000000 3 C 2.499569 1.456991 0.000000 4 C 2.851829 2.453273 1.355199 0.000000 5 C 2.453670 2.851516 2.434855 1.447762 0.000000 6 C 1.457452 2.499458 2.826332 2.434725 1.355040 7 C 1.373920 2.451980 3.752074 4.215030 3.698160 8 C 2.451938 1.374981 2.469433 3.699422 4.216296 9 H 3.473451 2.181629 1.089940 2.136533 3.436899 10 H 3.940368 3.453748 2.138244 1.089525 2.180466 11 H 3.454180 3.940040 3.396509 2.180416 1.089524 12 H 2.181921 3.473369 3.916157 3.436765 2.136375 13 H 2.178132 2.816419 4.249953 4.943600 4.612692 14 H 2.813991 2.176648 3.446313 4.610330 4.940822 15 H 2.145821 3.434811 4.613788 4.850748 4.049244 16 H 3.435504 2.147302 2.715401 4.052427 4.854018 17 S 2.774613 2.767177 3.898526 4.718680 4.724429 18 O 3.263481 3.251296 3.949317 4.526087 4.536862 19 O 3.885744 3.877720 5.121122 6.052039 6.058386 6 7 8 9 10 6 C 0.000000 7 C 2.468509 0.000000 8 C 3.753080 2.825589 0.000000 9 H 3.916171 4.619869 2.684152 0.000000 10 H 3.396397 5.302810 4.601155 2.494775 0.000000 11 H 2.138139 4.599903 5.304173 4.307970 2.463982 12 H 1.089925 2.683452 4.620779 5.005919 4.307858 13 H 3.448181 1.085644 2.709496 4.960092 6.027116 14 H 4.247428 2.710995 1.086042 3.696125 5.560410 15 H 2.713090 1.084007 3.886331 5.553342 5.911991 16 H 4.616333 3.886182 1.083875 2.486417 4.779461 17 S 3.911676 2.377278 2.361970 4.393366 5.684197 18 O 3.972662 3.229229 3.208412 4.436738 5.356132 19 O 5.135458 3.111967 3.092654 5.501365 7.029056 11 12 13 14 15 11 H 0.000000 12 H 2.494665 0.000000 13 H 5.562758 3.697245 0.000000 14 H 6.024158 4.957531 2.182377 0.000000 15 H 4.776163 2.484739 1.797024 3.741435 0.000000 16 H 5.915607 5.555833 3.738500 1.797463 4.929259 17 S 5.692494 4.414213 2.478240 2.478542 2.979657 18 O 5.371891 4.473851 3.680659 3.677085 3.622523 19 O 7.038509 5.525122 2.735577 2.731864 3.589575 16 17 18 19 16 H 0.000000 17 S 2.957853 0.000000 18 O 3.590123 1.423938 0.000000 19 O 3.559269 1.425908 2.567128 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 -0.662832 0.741100 -0.639489 2 6 0 -0.655115 -0.717931 -0.657567 3 6 0 -1.793937 -1.415147 -0.074645 4 6 0 -2.848335 -0.738086 0.441491 5 6 0 -2.857669 0.709563 0.456957 6 6 0 -1.811847 1.410956 -0.043482 7 6 0 0.475739 1.435036 -0.970793 8 6 0 0.491293 -1.390236 -1.010167 9 1 0 -1.769577 -2.504738 -0.087655 10 1 0 -3.710411 -1.256304 0.860225 11 1 0 -3.726527 1.207488 0.886164 12 1 0 -1.801475 2.500782 -0.033031 13 1 0 1.175977 1.127321 -1.741248 14 1 0 1.178190 -1.054682 -1.781571 15 1 0 0.585945 2.484197 -0.721421 16 1 0 0.614590 -2.444491 -0.790783 17 16 0 1.812061 -0.002099 0.370974 18 8 0 1.429319 -0.034194 1.742134 19 8 0 3.125247 0.004506 -0.184645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034277 0.7002206 0.6541734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6476060100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007625 0.000150 0.000982 Ang= 0.88 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) = 0.401263125440E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0001 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 0.000384109 0.000482831 0.000508312 2 6 0.000759237 -0.000761212 0.000295651 3 6 -0.000518708 -0.000034079 -0.000111771 4 6 0.000256082 -0.000298035 -0.000120661 5 6 0.000191276 0.000249746 -0.000072618 6 6 -0.000370842 0.000055500 -0.000066924 7 6 -0.000028520 0.000064139 -0.000068761 8 6 -0.000571798 0.000222723 -0.000221169 9 1 0.000004587 0.000010681 0.000051529 10 1 0.000018203 -0.000003829 0.000017232 11 1 0.000008361 0.000004507 -0.000000630 12 1 0.000006475 -0.000012646 0.000033949 13 1 -0.000050596 0.000066906 -0.000101951 14 1 0.000115179 -0.000111596 -0.000017601 15 1 0.000034021 -0.000019020 -0.000080371 16 1 -0.000026048 -0.000021913 -0.000019497 17 16 0.000015067 -0.000081789 0.000091049 18 8 -0.000095821 0.000087158 -0.000121010 19 8 -0.000130264 0.000099927 0.000005242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761212 RMS 0.000235078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633395 RMS 0.000118295 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06023 0.00315 0.00461 0.00967 0.01052 Eigenvalues --- 0.01171 0.01248 0.01542 0.01896 0.02193 Eigenvalues --- 0.02272 0.02621 0.02736 0.02873 0.02959 Eigenvalues --- 0.03327 0.03475 0.03720 0.04116 0.04391 Eigenvalues --- 0.04587 0.05111 0.05174 0.06039 0.09937 Eigenvalues --- 0.10218 0.10487 0.10906 0.11422 0.11529 Eigenvalues --- 0.14962 0.15326 0.16062 0.25712 0.25771 Eigenvalues --- 0.26168 0.26317 0.27013 0.27035 0.27694 Eigenvalues --- 0.28122 0.32083 0.37355 0.40098 0.47184 Eigenvalues --- 0.50042 0.51315 0.51940 0.53477 0.54305 Eigenvalues --- 0.71378 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 A31 1 -0.60833 -0.56727 0.23020 0.21121 0.17164 D19 D22 A23 D44 A29 1 -0.16784 -0.16717 0.12260 -0.08875 0.08757 RFO step: Lambda0=1.032180416D-08 Lambda=-2.10742485D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00594815 RMS(Int)= 0.00002198 Iteration 2 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75742 0.00063 0.00000 0.00116 0.00117 2.75859 R2 2.75419 0.00013 0.00000 -0.00020 -0.00020 2.75398 R3 2.59633 -0.00010 0.00000 0.00144 0.00144 2.59777 R4 2.75331 0.00019 0.00000 0.00039 0.00039 2.75371 R5 2.59834 -0.00050 0.00000 -0.00183 -0.00182 2.59652 R6 2.56095 -0.00029 0.00000 -0.00078 -0.00078 2.56018 R7 2.05969 -0.00001 0.00000 -0.00005 -0.00005 2.05964 R8 2.73587 0.00022 0.00000 0.00040 0.00040 2.73627 R9 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05892 R10 2.56065 -0.00020 0.00000 -0.00036 -0.00036 2.56029 R11 2.05890 -0.00001 0.00000 0.00000 0.00000 2.05891 R12 2.05966 -0.00001 0.00000 -0.00003 -0.00003 2.05963 R13 2.05157 0.00002 0.00000 0.00033 0.00033 2.05190 R14 2.04848 -0.00004 0.00000 -0.00016 -0.00016 2.04832 R15 4.49240 -0.00010 0.00000 -0.01327 -0.01328 4.47913 R16 2.05232 0.00005 0.00000 -0.00007 -0.00007 2.05225 R17 2.04823 0.00001 0.00000 -0.00003 -0.00003 2.04820 R18 4.46348 0.00009 0.00000 0.01441 0.01441 4.47788 R19 2.69085 -0.00009 0.00000 -0.00034 -0.00034 2.69051 R20 2.69458 -0.00012 0.00000 -0.00073 -0.00073 2.69385 A1 2.05873 -0.00007 0.00000 0.00004 0.00004 2.05877 A2 2.09170 0.00008 0.00000 0.00072 0.00070 2.09240 A3 2.11741 0.00001 0.00000 0.00033 0.00032 2.11773 A4 2.05940 -0.00008 0.00000 -0.00012 -0.00013 2.05928 A5 2.09036 0.00011 0.00000 0.00012 0.00013 2.09048 A6 2.11801 -0.00002 0.00000 0.00093 0.00092 2.11893 A7 2.11933 -0.00002 0.00000 -0.00016 -0.00015 2.11917 A8 2.04444 0.00003 0.00000 -0.00006 -0.00006 2.04438 A9 2.11926 0.00000 0.00000 0.00025 0.00025 2.11951 A10 2.10441 0.00010 0.00000 0.00026 0.00026 2.10467 A11 2.12276 -0.00006 0.00000 0.00004 0.00004 2.12280 A12 2.05601 -0.00004 0.00000 -0.00030 -0.00030 2.05571 A13 2.10442 0.00011 0.00000 0.00030 0.00029 2.10471 A14 2.05593 -0.00004 0.00000 -0.00024 -0.00024 2.05569 A15 2.12283 -0.00006 0.00000 -0.00005 -0.00005 2.12277 A16 2.11951 -0.00004 0.00000 -0.00021 -0.00021 2.11931 A17 2.04427 0.00003 0.00000 0.00012 0.00012 2.04440 A18 2.11926 0.00001 0.00000 0.00010 0.00010 2.11936 A19 2.16818 -0.00001 0.00000 -0.00191 -0.00192 2.16626 A20 2.11486 0.00008 0.00000 0.00149 0.00149 2.11636 A21 1.59520 -0.00031 0.00000 -0.00234 -0.00234 1.59285 A22 1.95197 -0.00007 0.00000 -0.00087 -0.00087 1.95110 A23 1.43703 0.00021 0.00000 0.00729 0.00730 1.44434 A24 1.98025 0.00012 0.00000 -0.00125 -0.00125 1.97900 A25 2.16326 0.00012 0.00000 0.00290 0.00288 2.16615 A26 2.11593 -0.00003 0.00000 0.00075 0.00074 2.11667 A27 1.59971 -0.00025 0.00000 -0.00604 -0.00602 1.59369 A28 1.95233 -0.00007 0.00000 -0.00159 -0.00159 1.95074 A29 1.45059 0.00008 0.00000 -0.00245 -0.00244 1.44815 A30 1.97108 0.00016 0.00000 0.00363 0.00363 1.97470 A31 1.27753 0.00022 0.00000 0.00063 0.00062 1.27815 A32 1.98890 -0.00012 0.00000 -0.00986 -0.00985 1.97904 A33 1.87021 -0.00009 0.00000 0.00440 0.00440 1.87461 A34 1.98179 -0.00006 0.00000 -0.00047 -0.00048 1.98131 A35 1.86486 -0.00002 0.00000 0.00100 0.00100 1.86587 A36 2.24319 0.00011 0.00000 0.00318 0.00317 2.24636 D1 -0.00371 0.00001 0.00000 0.00138 0.00138 -0.00233 D2 -2.96014 -0.00007 0.00000 -0.00429 -0.00429 -2.96442 D3 2.95306 0.00013 0.00000 0.00784 0.00784 2.96090 D4 -0.00336 0.00004 0.00000 0.00217 0.00217 -0.00119 D5 -0.02259 0.00003 0.00000 0.00134 0.00135 -0.02125 D6 3.13680 0.00002 0.00000 0.00018 0.00018 3.13697 D7 -2.97650 -0.00009 0.00000 -0.00526 -0.00526 -2.98176 D8 0.18289 -0.00011 0.00000 -0.00643 -0.00643 0.17646 D9 0.63925 -0.00004 0.00000 0.00003 0.00003 0.63928 D10 -2.85796 -0.00004 0.00000 -0.00471 -0.00471 -2.86267 D11 -0.78629 -0.00008 0.00000 -0.00735 -0.00736 -0.79364 D12 -2.69351 0.00007 0.00000 0.00669 0.00668 -2.68683 D13 0.09246 0.00007 0.00000 0.00194 0.00195 0.09441 D14 2.16413 0.00003 0.00000 -0.00070 -0.00070 2.16343 D15 0.02791 -0.00005 0.00000 -0.00327 -0.00327 0.02464 D16 -3.13233 -0.00001 0.00000 -0.00112 -0.00113 -3.13345 D17 2.98124 0.00005 0.00000 0.00241 0.00241 2.98365 D18 -0.17899 0.00009 0.00000 0.00455 0.00455 -0.17444 D19 -0.64818 0.00007 0.00000 0.00548 0.00549 -0.64269 D20 2.86116 0.00000 0.00000 -0.00126 -0.00126 2.85990 D21 0.79714 -0.00001 0.00000 -0.00171 -0.00172 0.79542 D22 2.68495 -0.00002 0.00000 -0.00027 -0.00026 2.68469 D23 -0.08890 -0.00008 0.00000 -0.00700 -0.00701 -0.09591 D24 -2.15291 -0.00010 0.00000 -0.00746 -0.00747 -2.16038 D25 -0.02625 0.00004 0.00000 0.00241 0.00241 -0.02384 D26 3.12004 0.00004 0.00000 0.00200 0.00199 3.12204 D27 3.13479 0.00000 0.00000 0.00018 0.00018 3.13497 D28 -0.00211 0.00000 0.00000 -0.00023 -0.00023 -0.00234 D29 -0.00086 0.00000 0.00000 0.00043 0.00043 -0.00044 D30 -3.13753 -0.00001 0.00000 -0.00039 -0.00039 -3.13793 D31 3.13621 0.00000 0.00000 0.00083 0.00083 3.13704 D32 -0.00046 -0.00001 0.00000 0.00001 0.00001 -0.00045 D33 0.02555 -0.00004 0.00000 -0.00231 -0.00231 0.02324 D34 -3.13460 -0.00002 0.00000 -0.00109 -0.00109 -3.13569 D35 -3.12116 -0.00002 0.00000 -0.00146 -0.00146 -3.12261 D36 0.00188 -0.00001 0.00000 -0.00024 -0.00024 0.00164 D37 0.87673 0.00004 0.00000 0.00330 0.00328 0.88002 D38 -1.02244 0.00001 0.00000 0.00193 0.00193 -1.02052 D39 2.67309 0.00009 0.00000 0.00347 0.00347 2.67656 D40 -1.29382 0.00001 0.00000 0.00534 0.00533 -1.28848 D41 3.09019 -0.00002 0.00000 0.00398 0.00398 3.09417 D42 0.50254 0.00007 0.00000 0.00552 0.00552 0.50806 D43 3.06016 0.00000 0.00000 0.00329 0.00329 3.06345 D44 1.16098 -0.00003 0.00000 0.00193 0.00193 1.16291 D45 -1.42667 0.00005 0.00000 0.00347 0.00347 -1.42319 D46 -0.87800 -0.00010 0.00000 -0.00338 -0.00340 -0.88139 D47 1.03023 -0.00015 0.00000 -0.01396 -0.01397 1.01626 D48 -2.68136 -0.00006 0.00000 -0.00801 -0.00802 -2.68938 D49 1.28623 0.00004 0.00000 0.00042 0.00042 1.28665 D50 -3.08873 0.00000 0.00000 -0.01016 -0.01015 -3.09888 D51 -0.51713 0.00008 0.00000 -0.00421 -0.00421 -0.52134 D52 -3.06203 0.00001 0.00000 -0.00219 -0.00220 -3.06422 D53 -1.15380 -0.00004 0.00000 -0.01277 -0.01277 -1.16657 D54 1.41779 0.00005 0.00000 -0.00682 -0.00682 1.41097 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.035738 0.001800 NO RMS Displacement 0.005948 0.001200 NO Predicted change in Energy=-1.056079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806713 0.742531 -0.419110 2 6 0 -0.794528 -0.716526 -0.463431 3 6 0 -1.968449 -1.425477 0.029243 4 6 0 -3.054536 -0.759005 0.489329 5 6 0 -3.067566 0.688289 0.531743 6 6 0 -1.993679 1.400062 0.112510 7 6 0 0.347966 1.445096 -0.669845 8 6 0 0.371957 -1.380548 -0.757231 9 1 0 -1.941327 -2.514573 -0.003083 10 1 0 -3.940996 -1.285416 0.841704 11 1 0 -3.963334 1.177121 0.913465 12 1 0 -1.986627 2.489508 0.143494 13 1 0 1.092349 1.151427 -1.403779 14 1 0 1.108099 -1.030159 -1.474676 15 1 0 0.440036 2.490740 -0.399588 16 1 0 0.485063 -2.438238 -0.549274 17 16 0 1.595482 -0.002506 0.732386 18 8 0 1.114055 -0.045662 2.071582 19 8 0 2.943798 0.013165 0.269871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459781 0.000000 3 C 2.500182 1.457199 0.000000 4 C 2.851767 2.452996 1.354787 0.000000 5 C 2.453267 2.851416 2.434866 1.447974 0.000000 6 C 1.457345 2.499923 2.826878 2.434950 1.354847 7 C 1.374681 2.453672 3.754290 4.216487 3.698977 8 C 2.451745 1.374020 2.469425 3.698794 4.215668 9 H 3.474069 2.181752 1.089913 2.136286 3.436972 10 H 3.940298 3.453589 2.137908 1.089536 2.180474 11 H 3.453821 3.939933 3.396311 2.180456 1.089527 12 H 2.181890 3.473918 3.916694 3.436985 2.136248 13 H 2.177890 2.816701 4.249996 4.942697 4.611467 14 H 2.814810 2.177377 3.447201 4.610679 4.941150 15 H 2.147323 3.437263 4.617516 4.854178 4.052096 16 H 3.435538 2.146862 2.716632 4.053058 4.854374 17 S 2.766146 2.766216 3.901393 4.717418 4.718207 18 O 3.242552 3.243307 3.946755 4.515477 4.516165 19 O 3.882396 3.878822 5.124233 6.051810 6.054822 6 7 8 9 10 6 C 0.000000 7 C 2.469293 0.000000 8 C 3.752929 2.827096 0.000000 9 H 3.916691 4.622165 2.684406 0.000000 10 H 3.396404 5.304307 4.600783 2.494628 0.000000 11 H 2.137936 4.600651 5.303550 4.307804 2.463683 12 H 1.089909 2.683774 4.620774 5.006432 4.307796 13 H 3.447393 1.085820 2.710698 4.960312 6.026189 14 H 4.248078 2.711539 1.086004 3.697035 5.560947 15 H 2.715657 1.083922 3.888369 5.557091 5.915539 16 H 4.616782 3.887624 1.083858 2.488277 4.780567 17 S 3.903014 2.370253 2.369593 4.400047 5.684224 18 O 3.947923 3.213204 3.214781 4.442422 5.348189 19 O 5.130977 3.109957 3.100281 5.507123 7.029487 11 12 13 14 15 11 H 0.000000 12 H 2.494511 0.000000 13 H 5.561493 3.696566 0.000000 14 H 6.024511 4.958211 2.182795 0.000000 15 H 4.779056 2.486691 1.796572 3.741504 0.000000 16 H 5.915967 5.556245 3.739608 1.796449 4.931456 17 S 5.685485 4.403229 2.479496 2.482888 2.971985 18 O 5.349422 4.445092 3.675817 3.680383 3.604764 19 O 7.034022 5.518816 2.743101 2.738934 3.585439 16 17 18 19 16 H 0.000000 17 S 2.967907 0.000000 18 O 3.604017 1.423756 0.000000 19 O 3.567317 1.425525 2.568576 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 -0.656223 0.730162 -0.646564 2 6 0 -0.654935 -0.729618 -0.647176 3 6 0 -1.798855 -1.414717 -0.059369 4 6 0 -2.849625 -0.726681 0.448503 5 6 0 -2.851945 0.721291 0.447625 6 6 0 -1.803143 1.412158 -0.060636 7 6 0 0.483922 1.416279 -0.991616 8 6 0 0.486710 -1.410814 -0.994376 9 1 0 -1.779855 -2.504464 -0.060219 10 1 0 -3.714638 -1.235674 0.872494 11 1 0 -3.718776 1.228005 0.870605 12 1 0 -1.788123 2.501960 -0.063312 13 1 0 1.178244 1.095195 -1.762218 14 1 0 1.177412 -1.087593 -1.767592 15 1 0 0.598837 2.468846 -0.759702 16 1 0 0.607048 -2.462603 -0.761976 17 16 0 1.810517 0.002154 0.371651 18 8 0 1.415438 0.002776 1.739494 19 8 0 3.126580 -0.006088 -0.176100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0037574 0.7015477 0.6551551 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7282461878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007658 0.000633 0.000982 Ang= 0.89 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) = 0.400459749892E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0001 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 0.000434913 0.000752948 -0.000222879 2 6 0.000281632 -0.000074257 -0.000036422 3 6 -0.000015680 -0.000149605 0.000089977 4 6 -0.000072334 -0.000039185 0.000003590 5 6 -0.000024256 0.000084323 -0.000037867 6 6 -0.000034122 0.000081830 0.000115431 7 6 -0.000601403 -0.000444221 -0.000093888 8 6 -0.000007899 -0.000087126 -0.000132471 9 1 0.000002334 -0.000003954 0.000004449 10 1 -0.000007602 -0.000000997 -0.000004232 11 1 -0.000008108 0.000002198 -0.000011182 12 1 0.000014536 0.000000819 0.000032464 13 1 0.000023046 0.000018363 0.000001687 14 1 0.000054609 0.000029253 0.000152646 15 1 -0.000081552 -0.000049059 0.000034238 16 1 -0.000101219 -0.000059331 -0.000047073 17 16 0.000042100 -0.000194963 -0.000001800 18 8 0.000074033 0.000012901 0.000123422 19 8 0.000026972 0.000120064 0.000029910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752948 RMS 0.000171948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693384 RMS 0.000088853 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06360 0.00304 0.00557 0.00873 0.01091 Eigenvalues --- 0.01187 0.01249 0.01584 0.01885 0.02163 Eigenvalues --- 0.02299 0.02632 0.02744 0.02955 0.02999 Eigenvalues --- 0.03286 0.03483 0.03700 0.03908 0.04384 Eigenvalues --- 0.04588 0.05111 0.05173 0.06151 0.10011 Eigenvalues --- 0.10240 0.10507 0.10906 0.11423 0.11534 Eigenvalues --- 0.14969 0.15326 0.16090 0.25715 0.25771 Eigenvalues --- 0.26171 0.26317 0.27022 0.27037 0.27696 Eigenvalues --- 0.28122 0.32169 0.37395 0.40099 0.47206 Eigenvalues --- 0.50041 0.51319 0.51960 0.53474 0.54307 Eigenvalues --- 0.71430 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D12 D19 1 -0.58822 -0.58500 0.22683 0.19509 -0.18312 D22 A31 A23 A29 D11 1 -0.17083 0.17006 0.10985 0.09855 0.09773 RFO step: Lambda0=1.060995682D-06 Lambda=-7.44639387D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330663 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75859 0.00024 0.00000 0.00082 0.00082 2.75940 R2 2.75398 0.00010 0.00000 -0.00033 -0.00033 2.75366 R3 2.59777 -0.00069 0.00000 -0.00175 -0.00175 2.59602 R4 2.75371 0.00014 0.00000 -0.00014 -0.00014 2.75356 R5 2.59652 -0.00003 0.00000 0.00016 0.00016 2.59668 R6 2.56018 0.00011 0.00000 0.00068 0.00068 2.56085 R7 2.05964 0.00000 0.00000 -0.00003 -0.00003 2.05961 R8 2.73627 0.00013 0.00000 -0.00027 -0.00027 2.73601 R9 2.05892 0.00001 0.00000 -0.00002 -0.00002 2.05891 R10 2.56029 0.00003 0.00000 0.00051 0.00051 2.56080 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05963 0.00000 0.00000 -0.00004 -0.00004 2.05959 R13 2.05190 0.00001 0.00000 -0.00011 -0.00011 2.05179 R14 2.04832 -0.00005 0.00000 0.00044 0.00044 2.04876 R15 4.47913 0.00017 0.00000 -0.00388 -0.00388 4.47525 R16 2.05225 -0.00005 0.00000 -0.00028 -0.00028 2.05197 R17 2.04820 0.00004 0.00000 0.00011 0.00011 2.04830 R18 4.47788 0.00005 0.00000 0.00041 0.00041 4.47829 R19 2.69051 0.00009 0.00000 0.00009 0.00009 2.69060 R20 2.69385 0.00002 0.00000 0.00020 0.00020 2.69405 A1 2.05877 0.00002 0.00000 0.00017 0.00017 2.05894 A2 2.09240 -0.00007 0.00000 -0.00109 -0.00109 2.09131 A3 2.11773 0.00005 0.00000 0.00107 0.00107 2.11880 A4 2.05928 -0.00003 0.00000 -0.00017 -0.00017 2.05911 A5 2.09048 0.00004 0.00000 0.00140 0.00140 2.09188 A6 2.11893 0.00000 0.00000 -0.00078 -0.00079 2.11815 A7 2.11917 -0.00003 0.00000 -0.00006 -0.00006 2.11912 A8 2.04438 0.00002 0.00000 0.00015 0.00015 2.04453 A9 2.11951 0.00002 0.00000 -0.00010 -0.00010 2.11941 A10 2.10467 0.00003 0.00000 0.00007 0.00007 2.10473 A11 2.12280 -0.00001 0.00000 -0.00006 -0.00006 2.12274 A12 2.05571 -0.00002 0.00000 0.00000 0.00000 2.05571 A13 2.10471 0.00003 0.00000 0.00006 0.00006 2.10477 A14 2.05569 -0.00002 0.00000 -0.00001 -0.00001 2.05568 A15 2.12277 -0.00002 0.00000 -0.00004 -0.00004 2.12273 A16 2.11931 -0.00002 0.00000 -0.00011 -0.00011 2.11920 A17 2.04440 0.00001 0.00000 0.00002 0.00002 2.04441 A18 2.11936 0.00001 0.00000 0.00010 0.00010 2.11946 A19 2.16626 0.00009 0.00000 0.00390 0.00390 2.17017 A20 2.11636 -0.00013 0.00000 -0.00314 -0.00314 2.11321 A21 1.59285 0.00014 0.00000 0.00141 0.00141 1.59426 A22 1.95110 0.00003 0.00000 -0.00112 -0.00112 1.94998 A23 1.44434 -0.00004 0.00000 0.00178 0.00178 1.44611 A24 1.97900 -0.00005 0.00000 -0.00096 -0.00096 1.97804 A25 2.16615 -0.00005 0.00000 -0.00092 -0.00093 2.16521 A26 2.11667 0.00003 0.00000 -0.00040 -0.00040 2.11627 A27 1.59369 -0.00003 0.00000 -0.00140 -0.00140 1.59229 A28 1.95074 0.00002 0.00000 0.00216 0.00216 1.95290 A29 1.44815 -0.00005 0.00000 -0.00479 -0.00479 1.44336 A30 1.97470 0.00006 0.00000 0.00365 0.00365 1.97835 A31 1.27815 -0.00009 0.00000 0.00078 0.00078 1.27893 A32 1.97904 0.00001 0.00000 0.00284 0.00283 1.98188 A33 1.87461 0.00003 0.00000 -0.00433 -0.00433 1.87027 A34 1.98131 0.00010 0.00000 0.00518 0.00517 1.98648 A35 1.86587 0.00004 0.00000 -0.00300 -0.00300 1.86287 A36 2.24636 -0.00008 0.00000 -0.00085 -0.00085 2.24551 D1 -0.00233 0.00004 0.00000 -0.00044 -0.00044 -0.00277 D2 -2.96442 0.00001 0.00000 -0.00312 -0.00312 -2.96755 D3 2.96090 0.00003 0.00000 0.00064 0.00064 2.96154 D4 -0.00119 0.00001 0.00000 -0.00204 -0.00204 -0.00323 D5 -0.02125 -0.00005 0.00000 -0.00072 -0.00072 -0.02197 D6 3.13697 -0.00003 0.00000 -0.00077 -0.00077 3.13620 D7 -2.98176 -0.00004 0.00000 -0.00159 -0.00159 -2.98334 D8 0.17646 -0.00002 0.00000 -0.00164 -0.00164 0.17482 D9 0.63928 0.00002 0.00000 0.00419 0.00419 0.64347 D10 -2.86267 -0.00001 0.00000 0.00265 0.00265 -2.86002 D11 -0.79364 -0.00002 0.00000 0.00135 0.00135 -0.79229 D12 -2.68683 0.00002 0.00000 0.00520 0.00521 -2.68162 D13 0.09441 -0.00002 0.00000 0.00366 0.00366 0.09807 D14 2.16343 -0.00002 0.00000 0.00237 0.00237 2.16580 D15 0.02464 0.00000 0.00000 0.00124 0.00124 0.02588 D16 -3.13345 -0.00001 0.00000 0.00093 0.00093 -3.13252 D17 2.98365 0.00003 0.00000 0.00421 0.00420 2.98786 D18 -0.17444 0.00002 0.00000 0.00390 0.00389 -0.17055 D19 -0.64269 0.00011 0.00000 0.00683 0.00683 -0.63586 D20 2.85990 0.00009 0.00000 0.00348 0.00348 2.86338 D21 0.79542 0.00003 0.00000 0.00014 0.00015 0.79557 D22 2.68469 0.00009 0.00000 0.00398 0.00398 2.68867 D23 -0.09591 0.00007 0.00000 0.00063 0.00063 -0.09527 D24 -2.16038 0.00001 0.00000 -0.00271 -0.00270 -2.16308 D25 -0.02384 -0.00002 0.00000 -0.00089 -0.00089 -0.02473 D26 3.12204 -0.00001 0.00000 -0.00086 -0.00086 3.12118 D27 3.13497 -0.00001 0.00000 -0.00057 -0.00057 3.13440 D28 -0.00234 0.00000 0.00000 -0.00053 -0.00054 -0.00288 D29 -0.00044 0.00001 0.00000 -0.00032 -0.00032 -0.00075 D30 -3.13793 0.00001 0.00000 -0.00033 -0.00033 -3.13825 D31 3.13704 0.00000 0.00000 -0.00035 -0.00035 3.13668 D32 -0.00045 0.00000 0.00000 -0.00036 -0.00036 -0.00081 D33 0.02324 0.00003 0.00000 0.00113 0.00113 0.02437 D34 -3.13569 0.00001 0.00000 0.00118 0.00118 -3.13451 D35 -3.12261 0.00003 0.00000 0.00114 0.00114 -3.12148 D36 0.00164 0.00001 0.00000 0.00119 0.00119 0.00282 D37 0.88002 0.00010 0.00000 -0.00011 -0.00010 0.87991 D38 -1.02052 0.00003 0.00000 -0.00561 -0.00561 -1.02613 D39 2.67656 0.00011 0.00000 -0.00211 -0.00210 2.67446 D40 -1.28848 0.00002 0.00000 -0.00375 -0.00375 -1.29223 D41 3.09417 -0.00005 0.00000 -0.00925 -0.00925 3.08492 D42 0.50806 0.00003 0.00000 -0.00575 -0.00575 0.50232 D43 3.06345 0.00001 0.00000 -0.00324 -0.00323 3.06021 D44 1.16291 -0.00006 0.00000 -0.00874 -0.00874 1.15417 D45 -1.42319 0.00002 0.00000 -0.00524 -0.00523 -1.42843 D46 -0.88139 0.00010 0.00000 0.00085 0.00084 -0.88055 D47 1.01626 0.00006 0.00000 0.00338 0.00338 1.01964 D48 -2.68938 0.00010 0.00000 0.00459 0.00459 -2.68480 D49 1.28665 0.00006 0.00000 0.00037 0.00038 1.28703 D50 -3.09888 0.00002 0.00000 0.00291 0.00292 -3.09597 D51 -0.52134 0.00006 0.00000 0.00411 0.00412 -0.51722 D52 -3.06422 0.00006 0.00000 0.00086 0.00086 -3.06337 D53 -1.16657 0.00002 0.00000 0.00340 0.00340 -1.16318 D54 1.41097 0.00006 0.00000 0.00460 0.00460 1.41557 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.018096 0.001800 NO RMS Displacement 0.003306 0.001200 NO Predicted change in Energy=-3.193376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806400 0.742698 -0.417271 2 6 0 -0.793898 -0.716803 -0.461153 3 6 0 -1.968262 -1.425570 0.030504 4 6 0 -3.055666 -0.758715 0.487969 5 6 0 -3.069009 0.688463 0.529409 6 6 0 -1.994033 1.400330 0.112256 7 6 0 0.348203 1.443661 -0.667767 8 6 0 0.371441 -1.382336 -0.756465 9 1 0 -1.940869 -2.514681 -0.000495 10 1 0 -3.942768 -1.285031 0.838844 11 1 0 -3.965787 1.177401 0.908636 12 1 0 -1.986762 2.489745 0.143549 13 1 0 1.093123 1.154369 -1.402806 14 1 0 1.108997 -1.029384 -1.470972 15 1 0 0.438781 2.488910 -0.394549 16 1 0 0.482189 -2.440778 -0.550778 17 16 0 1.596207 -0.003126 0.731395 18 8 0 1.123631 -0.043790 2.073871 19 8 0 2.941930 0.014467 0.261135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460214 0.000000 3 C 2.500363 1.457124 0.000000 4 C 2.851824 2.453198 1.355144 0.000000 5 C 2.453272 2.851686 2.435094 1.447833 0.000000 6 C 1.457172 2.500274 2.827199 2.435097 1.355118 7 C 1.373756 2.452486 3.753143 4.215746 3.698769 8 C 2.453188 1.374103 2.468886 3.698997 4.216441 9 H 3.474370 2.181769 1.089897 2.136536 3.437096 10 H 3.940344 3.453731 2.138185 1.089528 2.180340 11 H 3.453798 3.940204 3.396569 2.180327 1.089534 12 H 2.181730 3.474267 3.916990 3.437103 2.136531 13 H 2.179206 2.819369 4.252357 4.944428 4.612360 14 H 2.814126 2.176798 3.446870 4.610328 4.940471 15 H 2.144819 3.435189 4.614941 4.851501 4.049679 16 H 3.436977 2.146747 2.715372 4.052745 4.854890 17 S 2.765539 2.764798 3.901286 4.719119 4.720522 18 O 3.247980 3.249032 3.955308 4.526889 4.527669 19 O 3.878212 3.874644 5.122195 6.051480 6.054554 6 7 8 9 10 6 C 0.000000 7 C 2.469086 0.000000 8 C 3.754114 2.827485 0.000000 9 H 3.916995 4.620994 2.683370 0.000000 10 H 3.396565 5.303590 4.600747 2.494820 0.000000 11 H 2.138160 4.600701 5.304372 4.307932 2.463528 12 H 1.089889 2.684136 4.622138 5.006709 4.307937 13 H 3.447672 1.085761 2.715410 4.963216 6.027923 14 H 4.247225 2.709225 1.085856 3.697309 5.560659 15 H 2.713014 1.084157 3.888710 5.554632 5.912855 16 H 4.617943 3.888510 1.083915 2.485856 4.779858 17 S 3.904208 2.368198 2.369810 4.399373 5.686393 18 O 3.956418 3.214091 3.219984 4.449658 5.360444 19 O 5.128987 3.103687 3.097415 5.505158 7.030042 11 12 13 14 15 11 H 0.000000 12 H 2.494824 0.000000 13 H 5.562002 3.695962 0.000000 14 H 6.023775 4.957284 2.184874 0.000000 15 H 4.776878 2.484514 1.796036 3.739822 0.000000 16 H 5.916553 5.557685 3.744900 1.797687 4.932354 17 S 5.688658 4.404274 2.479456 2.478104 2.969449 18 O 5.362020 4.451908 3.677472 3.679337 3.602317 19 O 7.034786 5.516596 2.736085 2.729371 3.580299 16 17 18 19 16 H 0.000000 17 S 2.971053 0.000000 18 O 3.611895 1.423806 0.000000 19 O 3.569000 1.425631 2.568193 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 -0.656281 0.729835 -0.645028 2 6 0 -0.654722 -0.730378 -0.643841 3 6 0 -1.799240 -1.414715 -0.056500 4 6 0 -2.851508 -0.725841 0.448079 5 6 0 -2.854132 0.721986 0.444897 6 6 0 -1.804026 1.412475 -0.061902 7 6 0 0.483863 1.413980 -0.990313 8 6 0 0.485677 -1.413504 -0.991675 9 1 0 -1.779939 -2.504440 -0.055022 10 1 0 -3.717324 -1.234342 0.871000 11 1 0 -3.722148 1.229174 0.864887 12 1 0 -1.788714 2.502251 -0.065303 13 1 0 1.178737 1.096476 -1.761818 14 1 0 1.178084 -1.088398 -1.762365 15 1 0 0.597504 2.466465 -0.756312 16 1 0 0.603437 -2.465884 -0.760370 17 16 0 1.810546 0.001783 0.371293 18 8 0 1.424386 0.006229 1.741726 19 8 0 3.123593 -0.005336 -0.183937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0041212 0.7011710 0.6547214 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7074681179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000607 -0.000315 0.000013 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) = 0.400526354946E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0001 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 -0.000155405 -0.000453766 -0.000204620 2 6 0.000070034 -0.000094783 -0.000236605 3 6 -0.000387216 0.000071600 0.000232350 4 6 0.000235308 -0.000263036 -0.000125129 5 6 0.000197491 0.000256617 -0.000124549 6 6 -0.000255121 -0.000071444 0.000290861 7 6 0.000113893 0.000558733 -0.000015683 8 6 -0.000238435 0.000275074 0.000093837 9 1 -0.000017311 0.000001082 0.000001665 10 1 0.000010980 -0.000011937 0.000000875 11 1 0.000009379 0.000012832 -0.000004890 12 1 -0.000017010 0.000001608 0.000016255 13 1 -0.000056066 -0.000184005 0.000026545 14 1 0.000082812 -0.000182253 -0.000088065 15 1 0.000069502 0.000068427 -0.000067461 16 1 0.000002473 0.000026553 -0.000056483 17 16 0.000272250 -0.000088518 0.000195632 18 8 -0.000023620 -0.000013841 0.000020658 19 8 0.000086062 0.000091058 0.000044807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558733 RMS 0.000171523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372837 RMS 0.000081043 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06417 0.00333 0.00567 0.00700 0.01121 Eigenvalues --- 0.01194 0.01249 0.01596 0.01879 0.02241 Eigenvalues --- 0.02311 0.02646 0.02744 0.02954 0.03019 Eigenvalues --- 0.03292 0.03533 0.03772 0.03996 0.04413 Eigenvalues --- 0.04807 0.05136 0.05186 0.06206 0.10231 Eigenvalues --- 0.10258 0.10511 0.10906 0.11423 0.11546 Eigenvalues --- 0.14979 0.15333 0.16124 0.25737 0.25771 Eigenvalues --- 0.26182 0.26320 0.27035 0.27041 0.27698 Eigenvalues --- 0.28123 0.32402 0.37597 0.40230 0.47420 Eigenvalues --- 0.50046 0.51321 0.51988 0.53520 0.54307 Eigenvalues --- 0.71522 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.63530 -0.53095 -0.22732 0.20134 -0.18806 A31 D12 A29 D11 R5 1 0.16269 0.15017 0.13248 0.09984 0.09048 RFO step: Lambda0=1.328994768D-06 Lambda=-7.29489348D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277848 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75940 -0.00007 0.00000 -0.00049 -0.00049 2.75892 R2 2.75366 0.00014 0.00000 0.00022 0.00022 2.75388 R3 2.59602 0.00037 0.00000 0.00005 0.00005 2.59607 R4 2.75356 0.00020 0.00000 0.00016 0.00016 2.75373 R5 2.59668 -0.00009 0.00000 0.00048 0.00048 2.59716 R6 2.56085 -0.00031 0.00000 -0.00028 -0.00028 2.56057 R7 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R8 2.73601 0.00014 0.00000 0.00017 0.00017 2.73617 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56080 -0.00027 0.00000 -0.00029 -0.00029 2.56051 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05179 -0.00001 0.00000 0.00017 0.00017 2.05196 R14 2.04876 0.00005 0.00000 -0.00033 -0.00033 2.04843 R15 4.47525 0.00022 0.00000 0.00399 0.00399 4.47924 R16 2.05197 0.00005 0.00000 0.00015 0.00015 2.05212 R17 2.04830 -0.00004 0.00000 0.00021 0.00021 2.04851 R18 4.47829 0.00025 0.00000 -0.00575 -0.00575 4.47254 R19 2.69060 0.00003 0.00000 0.00014 0.00014 2.69074 R20 2.69405 0.00007 0.00000 0.00005 0.00005 2.69411 A1 2.05894 -0.00002 0.00000 0.00008 0.00008 2.05902 A2 2.09131 0.00005 0.00000 -0.00034 -0.00034 2.09097 A3 2.11880 -0.00003 0.00000 0.00006 0.00006 2.11886 A4 2.05911 -0.00003 0.00000 -0.00003 -0.00004 2.05907 A5 2.09188 -0.00006 0.00000 -0.00072 -0.00072 2.09116 A6 2.11815 0.00008 0.00000 0.00021 0.00021 2.11835 A7 2.11912 0.00000 0.00000 0.00002 0.00002 2.11914 A8 2.04453 0.00002 0.00000 0.00002 0.00002 2.04455 A9 2.11941 -0.00002 0.00000 -0.00005 -0.00005 2.11937 A10 2.10473 0.00003 0.00000 0.00001 0.00001 2.10474 A11 2.12274 -0.00003 0.00000 -0.00007 -0.00007 2.12267 A12 2.05571 0.00000 0.00000 0.00006 0.00006 2.05577 A13 2.10477 0.00003 0.00000 -0.00005 -0.00005 2.10472 A14 2.05568 0.00000 0.00000 0.00008 0.00008 2.05576 A15 2.12273 -0.00003 0.00000 -0.00004 -0.00004 2.12269 A16 2.11920 0.00000 0.00000 -0.00004 -0.00004 2.11916 A17 2.04441 0.00002 0.00000 0.00003 0.00003 2.04444 A18 2.11946 -0.00002 0.00000 0.00000 0.00000 2.11945 A19 2.17017 -0.00013 0.00000 -0.00229 -0.00229 2.16787 A20 2.11321 0.00009 0.00000 0.00193 0.00193 2.11514 A21 1.59426 -0.00001 0.00000 -0.00070 -0.00070 1.59355 A22 1.94998 0.00004 0.00000 0.00063 0.00063 1.95061 A23 1.44611 -0.00004 0.00000 -0.00179 -0.00179 1.44432 A24 1.97804 0.00000 0.00000 0.00099 0.00099 1.97903 A25 2.16521 0.00011 0.00000 0.00087 0.00085 2.16607 A26 2.11627 -0.00007 0.00000 -0.00069 -0.00069 2.11558 A27 1.59229 0.00013 0.00000 0.00266 0.00265 1.59494 A28 1.95290 -0.00007 0.00000 -0.00161 -0.00160 1.95129 A29 1.44336 0.00001 0.00000 0.00404 0.00403 1.44739 A30 1.97835 -0.00003 0.00000 -0.00233 -0.00233 1.97602 A31 1.27893 -0.00006 0.00000 -0.00044 -0.00044 1.27849 A32 1.98188 0.00001 0.00000 0.00007 0.00007 1.98195 A33 1.87027 0.00001 0.00000 0.00172 0.00172 1.87199 A34 1.98648 -0.00002 0.00000 -0.00427 -0.00427 1.98221 A35 1.86287 0.00010 0.00000 0.00389 0.00389 1.86675 A36 2.24551 -0.00004 0.00000 -0.00067 -0.00067 2.24484 D1 -0.00277 0.00001 0.00000 0.00239 0.00239 -0.00039 D2 -2.96755 0.00004 0.00000 0.00579 0.00579 -2.96175 D3 2.96154 -0.00002 0.00000 0.00114 0.00114 2.96268 D4 -0.00323 0.00000 0.00000 0.00455 0.00455 0.00131 D5 -0.02197 -0.00004 0.00000 -0.00192 -0.00192 -0.02389 D6 3.13620 -0.00002 0.00000 -0.00134 -0.00134 3.13486 D7 -2.98334 -0.00001 0.00000 -0.00061 -0.00061 -2.98396 D8 0.17482 0.00001 0.00000 -0.00003 -0.00003 0.17479 D9 0.64347 -0.00004 0.00000 -0.00397 -0.00397 0.63950 D10 -2.86002 -0.00002 0.00000 -0.00288 -0.00288 -2.86290 D11 -0.79229 0.00000 0.00000 -0.00148 -0.00148 -0.79377 D12 -2.68162 -0.00008 0.00000 -0.00526 -0.00526 -2.68688 D13 0.09807 -0.00006 0.00000 -0.00417 -0.00417 0.09390 D14 2.16580 -0.00003 0.00000 -0.00277 -0.00277 2.16303 D15 0.02588 0.00002 0.00000 -0.00131 -0.00131 0.02457 D16 -3.13252 0.00001 0.00000 -0.00147 -0.00147 -3.13399 D17 2.98786 -0.00002 0.00000 -0.00487 -0.00487 2.98298 D18 -0.17055 -0.00003 0.00000 -0.00503 -0.00503 -0.17557 D19 -0.63586 -0.00011 0.00000 -0.00851 -0.00851 -0.64437 D20 2.86338 0.00002 0.00000 -0.00312 -0.00312 2.86027 D21 0.79557 -0.00001 0.00000 -0.00189 -0.00189 0.79369 D22 2.68867 -0.00007 0.00000 -0.00495 -0.00496 2.68371 D23 -0.09527 0.00006 0.00000 0.00044 0.00044 -0.09484 D24 -2.16308 0.00003 0.00000 0.00167 0.00167 -2.16142 D25 -0.02473 -0.00003 0.00000 -0.00035 -0.00035 -0.02508 D26 3.12118 -0.00001 0.00000 -0.00007 -0.00007 3.12111 D27 3.13440 -0.00002 0.00000 -0.00019 -0.00019 3.13421 D28 -0.00288 0.00000 0.00000 0.00009 0.00009 -0.00279 D29 -0.00075 0.00000 0.00000 0.00091 0.00091 0.00015 D30 -3.13825 0.00001 0.00000 0.00121 0.00121 -3.13704 D31 3.13668 -0.00002 0.00000 0.00064 0.00064 3.13732 D32 -0.00081 0.00000 0.00000 0.00094 0.00094 0.00013 D33 0.02437 0.00003 0.00000 0.00028 0.00028 0.02464 D34 -3.13451 0.00001 0.00000 -0.00033 -0.00033 -3.13484 D35 -3.12148 0.00002 0.00000 -0.00004 -0.00004 -3.12152 D36 0.00282 0.00000 0.00000 -0.00065 -0.00065 0.00217 D37 0.87991 -0.00011 0.00000 0.00060 0.00060 0.88051 D38 -1.02613 -0.00006 0.00000 0.00548 0.00548 -1.02065 D39 2.67446 -0.00002 0.00000 0.00425 0.00425 2.67871 D40 -1.29223 0.00002 0.00000 0.00271 0.00271 -1.28952 D41 3.08492 0.00007 0.00000 0.00759 0.00759 3.09251 D42 0.50232 0.00010 0.00000 0.00637 0.00637 0.50868 D43 3.06021 0.00000 0.00000 0.00274 0.00274 3.06295 D44 1.15417 0.00004 0.00000 0.00762 0.00762 1.16179 D45 -1.42843 0.00008 0.00000 0.00639 0.00639 -1.42203 D46 -0.88055 -0.00004 0.00000 0.00074 0.00074 -0.87981 D47 1.01964 -0.00005 0.00000 0.00137 0.00137 1.02101 D48 -2.68480 -0.00001 0.00000 -0.00008 -0.00008 -2.68488 D49 1.28703 0.00006 0.00000 0.00100 0.00100 1.28803 D50 -3.09597 0.00004 0.00000 0.00163 0.00164 -3.09433 D51 -0.51722 0.00008 0.00000 0.00018 0.00019 -0.51704 D52 -3.06337 -0.00002 0.00000 0.00085 0.00085 -3.06251 D53 -1.16318 -0.00003 0.00000 0.00149 0.00149 -1.16169 D54 1.41557 0.00001 0.00000 0.00004 0.00004 1.41561 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.011025 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-2.984085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807130 0.743196 -0.418706 2 6 0 -0.794309 -0.716032 -0.462947 3 6 0 -1.968591 -1.425180 0.028614 4 6 0 -3.055412 -0.758741 0.487634 5 6 0 -3.068236 0.688462 0.531381 6 6 0 -1.993716 1.400511 0.113874 7 6 0 0.347247 1.444129 -0.670460 8 6 0 0.372786 -1.380596 -0.754660 9 1 0 -1.941576 -2.514257 -0.003943 10 1 0 -3.942392 -1.285375 0.838347 11 1 0 -3.964168 1.177155 0.912903 12 1 0 -1.986124 2.489887 0.146575 13 1 0 1.091664 1.150977 -1.404608 14 1 0 1.109470 -1.031267 -1.471960 15 1 0 0.439207 2.489893 -0.400383 16 1 0 0.484036 -2.438544 -0.546144 17 16 0 1.595871 -0.003069 0.731297 18 8 0 1.118997 -0.047780 2.072200 19 8 0 2.943423 0.016460 0.266294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459955 0.000000 3 C 2.500188 1.457210 0.000000 4 C 2.851673 2.453164 1.354998 0.000000 5 C 2.453215 2.851673 2.435051 1.447920 0.000000 6 C 1.457288 2.500211 2.827089 2.435009 1.354962 7 C 1.373781 2.452042 3.752965 4.215674 3.698781 8 C 2.452664 1.374356 2.469323 3.698992 4.216105 9 H 3.474190 2.181861 1.089898 2.136379 3.437054 10 H 3.940197 3.453686 2.138014 1.089531 2.180460 11 H 3.453751 3.940194 3.396534 2.180455 1.089529 12 H 2.181857 3.474171 3.916883 3.437046 2.136394 13 H 2.178005 2.815909 4.249220 4.942250 4.611588 14 H 2.816277 2.177579 3.446933 4.610913 4.942071 15 H 2.145842 3.435612 4.616202 4.853303 4.051604 16 H 3.436105 2.146656 2.715260 4.051929 4.853644 17 S 2.766556 2.765411 3.901481 4.718564 4.719331 18 O 3.246571 3.245655 3.950528 4.521284 4.522068 19 O 3.881240 3.878013 5.124715 6.052764 6.054908 6 7 8 9 10 6 C 0.000000 7 C 2.469248 0.000000 8 C 3.753564 2.826095 0.000000 9 H 3.916888 4.620798 2.684220 0.000000 10 H 3.396497 5.303555 4.600816 2.494567 0.000000 11 H 2.137994 4.600719 5.303964 4.307901 2.463755 12 H 1.089893 2.684358 4.621399 5.006606 4.307916 13 H 3.447843 1.085849 2.710734 4.959471 6.025644 14 H 4.249491 2.711267 1.085934 3.696379 5.560881 15 H 2.714834 1.083983 3.887236 5.555790 5.914855 16 H 4.616625 3.887070 1.084024 2.486627 4.779109 17 S 3.903381 2.370310 2.366767 4.400020 5.685783 18 O 3.952413 3.216143 3.213156 4.445333 5.354595 19 O 5.129734 3.107391 3.098756 5.508247 7.031108 11 12 13 14 15 11 H 0.000000 12 H 2.494631 0.000000 13 H 5.561743 3.697517 0.000000 14 H 6.025488 4.959928 2.183355 0.000000 15 H 4.778882 2.486241 1.796347 3.741135 0.000000 16 H 5.915118 5.556166 3.740432 1.796867 4.930795 17 S 5.686823 4.403115 2.479543 2.479540 2.972109 18 O 5.355651 4.448546 3.677765 3.678099 3.607709 19 O 7.034212 5.516576 2.740083 2.735443 3.582377 16 17 18 19 16 H 0.000000 17 S 2.966407 0.000000 18 O 3.602035 1.423879 0.000000 19 O 3.568709 1.425659 2.567870 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 -0.656890 0.731429 -0.645090 2 6 0 -0.654954 -0.728524 -0.647131 3 6 0 -1.799329 -1.414448 -0.061148 4 6 0 -2.850928 -0.726989 0.446354 5 6 0 -2.852965 0.720929 0.448256 6 6 0 -1.803400 1.412636 -0.057588 7 6 0 0.482892 1.416241 -0.990348 8 6 0 0.487451 -1.409849 -0.992906 9 1 0 -1.780445 -2.504180 -0.063321 10 1 0 -3.716583 -1.236682 0.868173 11 1 0 -3.719996 1.227068 0.871522 12 1 0 -1.787739 2.502417 -0.057484 13 1 0 1.177275 1.096449 -1.761472 14 1 0 1.178728 -1.086902 -1.765624 15 1 0 0.597670 2.468690 -0.757542 16 1 0 0.605966 -2.462097 -0.760879 17 16 0 1.810511 0.001131 0.370998 18 8 0 1.420013 -0.001167 1.740281 19 8 0 3.125699 -0.002761 -0.179247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046083 0.7012970 0.6548903 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7219822137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001211 0.000155 -0.000046 Ang= -0.14 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) = 0.400266050934E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0001 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 -0.000165552 -0.000211866 -0.000094580 2 6 0.000106468 -0.000128214 0.000083409 3 6 -0.000145707 0.000005129 0.000080895 4 6 0.000083113 -0.000109236 -0.000051502 5 6 0.000069079 0.000105799 -0.000053933 6 6 -0.000122758 0.000007424 0.000061488 7 6 0.000226223 0.000301109 -0.000085510 8 6 -0.000153421 0.000035210 -0.000061790 9 1 0.000003015 0.000000084 0.000005533 10 1 -0.000000218 0.000001355 0.000003595 11 1 -0.000001732 -0.000000878 -0.000002236 12 1 0.000004928 0.000000550 0.000023979 13 1 -0.000025909 -0.000020832 -0.000013223 14 1 0.000044884 -0.000026143 0.000026378 15 1 0.000023504 0.000027978 0.000019847 16 1 -0.000034660 0.000013586 -0.000045818 17 16 0.000058603 -0.000091675 0.000064778 18 8 0.000014403 0.000016711 0.000029824 19 8 0.000015735 0.000073910 0.000008866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301109 RMS 0.000085280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298457 RMS 0.000042935 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05711 0.00080 0.00558 0.00658 0.01172 Eigenvalues --- 0.01195 0.01288 0.01581 0.01944 0.02204 Eigenvalues --- 0.02316 0.02633 0.02741 0.02910 0.02957 Eigenvalues --- 0.03300 0.03533 0.03755 0.03945 0.04416 Eigenvalues --- 0.04685 0.05100 0.05204 0.06057 0.10207 Eigenvalues --- 0.10449 0.10657 0.10907 0.11426 0.11570 Eigenvalues --- 0.14983 0.15340 0.16136 0.25748 0.25772 Eigenvalues --- 0.26192 0.26324 0.27037 0.27069 0.27700 Eigenvalues --- 0.28123 0.32667 0.37837 0.40426 0.47686 Eigenvalues --- 0.50045 0.51321 0.52042 0.53549 0.54307 Eigenvalues --- 0.71565 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.61021 -0.55698 -0.21611 0.21167 -0.18607 A31 D12 A29 D11 A23 1 0.16468 0.16166 0.13375 0.10399 0.09462 RFO step: Lambda0=1.998153917D-07 Lambda=-1.10797468D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01596577 RMS(Int)= 0.00015183 Iteration 2 RMS(Cart)= 0.00016349 RMS(Int)= 0.00001849 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75892 0.00006 0.00000 -0.00190 -0.00191 2.75701 R2 2.75388 0.00007 0.00000 0.00059 0.00059 2.75446 R3 2.59607 0.00030 0.00000 0.00662 0.00663 2.60269 R4 2.75373 0.00008 0.00000 0.00097 0.00097 2.75470 R5 2.59716 -0.00007 0.00000 -0.00118 -0.00119 2.59597 R6 2.56057 -0.00010 0.00000 -0.00118 -0.00117 2.55940 R7 2.05961 0.00000 0.00000 -0.00003 -0.00003 2.05958 R8 2.73617 0.00007 0.00000 0.00049 0.00050 2.73667 R9 2.05892 0.00000 0.00000 0.00006 0.00006 2.05897 R10 2.56051 -0.00009 0.00000 -0.00080 -0.00080 2.55970 R11 2.05891 0.00000 0.00000 0.00005 0.00005 2.05897 R12 2.05960 0.00000 0.00000 0.00002 0.00002 2.05962 R13 2.05196 0.00000 0.00000 0.00028 0.00028 2.05224 R14 2.04843 0.00003 0.00000 0.00009 0.00009 2.04852 R15 4.47924 0.00008 0.00000 -0.01452 -0.01453 4.46471 R16 2.05212 0.00000 0.00000 -0.00066 -0.00066 2.05146 R17 2.04851 -0.00003 0.00000 -0.00001 -0.00001 2.04850 R18 4.47254 0.00012 0.00000 0.00926 0.00927 4.48181 R19 2.69074 0.00002 0.00000 0.00035 0.00035 2.69109 R20 2.69411 0.00001 0.00000 0.00122 0.00122 2.69533 A1 2.05902 -0.00001 0.00000 -0.00013 -0.00016 2.05886 A2 2.09097 0.00003 0.00000 0.00325 0.00324 2.09421 A3 2.11886 -0.00002 0.00000 -0.00326 -0.00321 2.11565 A4 2.05907 -0.00001 0.00000 0.00037 0.00036 2.05943 A5 2.09116 -0.00001 0.00000 0.00033 0.00031 2.09147 A6 2.11835 0.00003 0.00000 -0.00004 -0.00001 2.11834 A7 2.11914 -0.00001 0.00000 -0.00036 -0.00038 2.11876 A8 2.04455 0.00000 0.00000 -0.00021 -0.00020 2.04435 A9 2.11937 0.00001 0.00000 0.00054 0.00055 2.11992 A10 2.10474 0.00002 0.00000 -0.00012 -0.00013 2.10461 A11 2.12267 -0.00001 0.00000 0.00044 0.00045 2.12312 A12 2.05577 -0.00001 0.00000 -0.00033 -0.00032 2.05544 A13 2.10472 0.00002 0.00000 0.00009 0.00007 2.10479 A14 2.05576 -0.00001 0.00000 -0.00037 -0.00036 2.05540 A15 2.12269 -0.00001 0.00000 0.00027 0.00028 2.12297 A16 2.11916 -0.00001 0.00000 -0.00029 -0.00033 2.11883 A17 2.04444 0.00001 0.00000 0.00027 0.00029 2.04473 A18 2.11945 0.00000 0.00000 0.00003 0.00005 2.11951 A19 2.16787 -0.00005 0.00000 -0.00474 -0.00477 2.16311 A20 2.11514 0.00005 0.00000 0.00143 0.00144 2.11658 A21 1.59355 -0.00006 0.00000 0.00270 0.00270 1.59625 A22 1.95061 0.00000 0.00000 0.00111 0.00111 1.95172 A23 1.44432 0.00002 0.00000 0.00434 0.00436 1.44868 A24 1.97903 0.00001 0.00000 -0.00194 -0.00194 1.97710 A25 2.16607 0.00004 0.00000 0.00444 0.00442 2.17049 A26 2.11558 -0.00004 0.00000 -0.00573 -0.00573 2.10985 A27 1.59494 0.00003 0.00000 0.00244 0.00242 1.59736 A28 1.95129 -0.00001 0.00000 0.00217 0.00219 1.95348 A29 1.44739 -0.00003 0.00000 -0.01095 -0.01091 1.43649 A30 1.97602 0.00003 0.00000 0.00717 0.00718 1.98320 A31 1.27849 0.00002 0.00000 0.00335 0.00333 1.28182 A32 1.98195 0.00002 0.00000 0.02127 0.02127 2.00322 A33 1.87199 -0.00005 0.00000 -0.02466 -0.02464 1.84736 A34 1.98221 -0.00001 0.00000 0.00194 0.00184 1.98405 A35 1.86675 0.00005 0.00000 0.00627 0.00632 1.87307 A36 2.24484 -0.00001 0.00000 -0.00471 -0.00469 2.24015 D1 -0.00039 0.00001 0.00000 0.00979 0.00979 0.00941 D2 -2.96175 -0.00001 0.00000 0.00572 0.00572 -2.95603 D3 2.96268 0.00000 0.00000 0.00862 0.00864 2.97132 D4 0.00131 -0.00002 0.00000 0.00456 0.00457 0.00588 D5 -0.02389 -0.00002 0.00000 -0.01748 -0.01749 -0.04138 D6 3.13486 -0.00002 0.00000 -0.01833 -0.01833 3.11653 D7 -2.98396 -0.00001 0.00000 -0.01701 -0.01702 -3.00098 D8 0.17479 -0.00001 0.00000 -0.01785 -0.01786 0.15693 D9 0.63950 0.00001 0.00000 0.00726 0.00725 0.64676 D10 -2.86290 0.00003 0.00000 -0.00021 -0.00021 -2.86311 D11 -0.79377 0.00002 0.00000 -0.00018 -0.00017 -0.79394 D12 -2.68688 -0.00001 0.00000 0.00642 0.00641 -2.68047 D13 0.09390 0.00001 0.00000 -0.00106 -0.00106 0.09284 D14 2.16303 0.00000 0.00000 -0.00102 -0.00101 2.16202 D15 0.02457 0.00000 0.00000 0.00328 0.00328 0.02785 D16 -3.13399 0.00000 0.00000 0.00147 0.00147 -3.13251 D17 2.98298 0.00002 0.00000 0.00746 0.00745 2.99043 D18 -0.17557 0.00001 0.00000 0.00565 0.00564 -0.16993 D19 -0.64437 0.00002 0.00000 0.00096 0.00097 -0.64340 D20 2.86027 0.00004 0.00000 -0.00247 -0.00248 2.85779 D21 0.79369 0.00000 0.00000 -0.01092 -0.01089 0.78279 D22 2.68371 0.00000 0.00000 -0.00329 -0.00328 2.68043 D23 -0.09484 0.00002 0.00000 -0.00672 -0.00673 -0.10156 D24 -2.16142 -0.00001 0.00000 -0.01517 -0.01514 -2.17656 D25 -0.02508 -0.00001 0.00000 -0.00945 -0.00945 -0.03453 D26 3.12111 0.00000 0.00000 -0.00810 -0.00810 3.11301 D27 3.13421 0.00000 0.00000 -0.00756 -0.00756 3.12665 D28 -0.00279 0.00000 0.00000 -0.00621 -0.00621 -0.00900 D29 0.00015 0.00000 0.00000 0.00190 0.00190 0.00206 D30 -3.13704 0.00001 0.00000 0.00453 0.00453 -3.13250 D31 3.13732 -0.00001 0.00000 0.00061 0.00061 3.13793 D32 0.00013 0.00000 0.00000 0.00324 0.00324 0.00337 D33 0.02464 0.00002 0.00000 0.01185 0.01185 0.03650 D34 -3.13484 0.00001 0.00000 0.01274 0.01273 -3.12211 D35 -3.12152 0.00001 0.00000 0.00912 0.00912 -3.11240 D36 0.00217 0.00001 0.00000 0.01000 0.01000 0.01217 D37 0.88051 -0.00006 0.00000 -0.00679 -0.00677 0.87374 D38 -1.02065 -0.00005 0.00000 -0.00655 -0.00659 -1.02724 D39 2.67871 0.00001 0.00000 0.00662 0.00660 2.68531 D40 -1.28952 -0.00002 0.00000 -0.00138 -0.00135 -1.29087 D41 3.09251 -0.00001 0.00000 -0.00114 -0.00117 3.09134 D42 0.50868 0.00005 0.00000 0.01204 0.01202 0.52070 D43 3.06295 -0.00003 0.00000 -0.00434 -0.00430 3.05865 D44 1.16179 -0.00002 0.00000 -0.00410 -0.00413 1.15767 D45 -1.42203 0.00004 0.00000 0.00908 0.00907 -1.41297 D46 -0.87981 -0.00005 0.00000 0.00547 0.00548 -0.87433 D47 1.02101 -0.00002 0.00000 0.02983 0.02984 1.05086 D48 -2.68488 0.00000 0.00000 0.03257 0.03259 -2.65229 D49 1.28803 -0.00001 0.00000 0.01023 0.01024 1.29827 D50 -3.09433 0.00002 0.00000 0.03459 0.03460 -3.05973 D51 -0.51704 0.00004 0.00000 0.03734 0.03735 -0.47969 D52 -3.06251 -0.00003 0.00000 0.00829 0.00828 -3.05423 D53 -1.16169 0.00000 0.00000 0.03265 0.03265 -1.12904 D54 1.41561 0.00002 0.00000 0.03540 0.03539 1.45100 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.079317 0.001800 NO RMS Displacement 0.015965 0.001200 NO Predicted change in Energy=-5.487849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806275 0.738197 -0.413117 2 6 0 -0.796197 -0.720063 -0.456655 3 6 0 -1.975491 -1.427270 0.027169 4 6 0 -3.064983 -0.758654 0.474717 5 6 0 -3.072219 0.688646 0.524830 6 6 0 -1.990477 1.397824 0.122748 7 6 0 0.349689 1.442523 -0.667258 8 6 0 0.369672 -1.387106 -0.744633 9 1 0 -1.949409 -2.516403 -0.003685 10 1 0 -3.958449 -1.282754 0.812627 11 1 0 -3.969572 1.179026 0.900891 12 1 0 -1.974286 2.486522 0.171413 13 1 0 1.087382 1.149884 -1.408584 14 1 0 1.112017 -1.043344 -1.458250 15 1 0 0.442095 2.488456 -0.397789 16 1 0 0.472963 -2.444818 -0.530926 17 16 0 1.603714 0.004894 0.726525 18 8 0 1.158413 -0.054162 2.077886 19 8 0 2.942460 0.058433 0.237402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458945 0.000000 3 C 2.500033 1.457725 0.000000 4 C 2.851416 2.452822 1.354378 0.000000 5 C 2.452896 2.850974 2.434662 1.448186 0.000000 6 C 1.457599 2.499492 2.826750 2.434922 1.354536 7 C 1.377286 2.456459 3.758245 4.220104 3.701197 8 C 2.451462 1.373728 2.469227 3.698462 4.215080 9 H 3.473731 2.182182 1.089882 2.136131 3.436913 10 H 3.939910 3.453627 2.137744 1.089562 2.180516 11 H 3.453606 3.939515 3.395957 2.180484 1.089558 12 H 2.182330 3.473406 3.916449 3.436973 2.136052 13 H 2.178619 2.819706 4.252564 4.942821 4.610110 14 H 2.818871 2.179216 3.447692 4.611371 4.943706 15 H 2.149900 3.439684 4.621495 4.858455 4.054743 16 H 3.432479 2.142676 2.709576 4.046174 4.847838 17 S 2.764880 2.772192 3.918023 4.737420 4.729962 18 O 3.270004 3.269224 3.989013 4.572039 4.567493 19 O 3.865005 3.881407 5.141765 6.067398 6.054432 6 7 8 9 10 6 C 0.000000 7 C 2.470321 0.000000 8 C 3.752131 2.830758 0.000000 9 H 3.916484 4.625936 2.683738 0.000000 10 H 3.396226 5.308225 4.600932 2.494894 0.000000 11 H 2.137801 4.602666 5.303001 4.307611 2.463387 12 H 1.089905 2.682194 4.619337 5.006050 4.307610 13 H 3.446690 1.085999 2.718871 4.963618 6.025937 14 H 4.252567 2.717783 1.085587 3.695672 5.560920 15 H 2.716219 1.084033 3.891725 5.560865 5.920466 16 H 4.611044 3.891684 1.084017 2.480120 4.774195 17 S 3.901668 2.362622 2.371672 4.417559 5.709913 18 O 3.980746 3.229538 3.219545 4.478184 5.412264 19 O 5.112825 3.075154 3.110179 5.533379 7.053525 11 12 13 14 15 11 H 0.000000 12 H 2.494563 0.000000 13 H 5.559434 3.695512 0.000000 14 H 6.027190 4.963972 2.193928 0.000000 15 H 4.781629 2.482518 1.797186 3.747930 0.000000 16 H 5.909184 5.549812 3.750956 1.797902 4.935166 17 S 5.698290 4.389614 2.477154 2.472611 2.963362 18 O 5.403915 4.461336 3.689207 3.672178 3.620356 19 O 7.033642 5.484010 2.709585 2.727575 3.544051 16 17 18 19 16 H 0.000000 17 S 2.976721 0.000000 18 O 3.604300 1.424064 0.000000 19 O 3.599306 1.426306 2.565713 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 -0.654485 0.726663 -0.638417 2 6 0 -0.664238 -0.732248 -0.637093 3 6 0 -1.818255 -1.408313 -0.057313 4 6 0 -2.868929 -0.711640 0.437732 5 6 0 -2.856045 0.736479 0.443127 6 6 0 -1.794110 1.418322 -0.048962 7 6 0 0.490946 1.407131 -0.987516 8 6 0 0.472901 -1.423553 -0.977886 9 1 0 -1.806918 -2.498135 -0.055848 10 1 0 -3.744944 -1.213020 0.848049 11 1 0 -3.721653 1.250227 0.860166 12 1 0 -1.762127 2.507673 -0.035341 13 1 0 1.176119 1.082117 -1.764881 14 1 0 1.171921 -1.111740 -1.747719 15 1 0 0.612641 2.459395 -0.757174 16 1 0 0.577331 -2.475609 -0.738375 17 16 0 1.814899 -0.004547 0.367585 18 8 0 1.456508 -0.016526 1.745762 19 8 0 3.120059 0.015875 -0.207295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0077942 0.6982632 0.6516037 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5243346488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000656 -0.001443 0.001951 Ang= 0.29 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) = 0.404882870777E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0001 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 0.001685232 0.002080976 0.000044964 2 6 -0.000322816 0.000658874 0.000106841 3 6 0.000595470 -0.000145520 -0.000303588 4 6 -0.000530384 0.000417326 0.000108392 5 6 -0.000392772 -0.000374253 0.000245364 6 6 0.000620133 0.000106371 -0.000328201 7 6 -0.002224572 -0.002088630 0.000665812 8 6 0.000646262 -0.000300610 0.000225307 9 1 -0.000023021 -0.000011049 -0.000063573 10 1 0.000042269 -0.000004672 0.000104615 11 1 0.000036337 0.000000418 0.000089956 12 1 -0.000085637 0.000015751 -0.000249014 13 1 0.000030267 0.000089081 -0.000038201 14 1 -0.000145234 -0.000054048 -0.000224867 15 1 -0.000119740 -0.000235200 0.000068514 16 1 0.000378490 -0.000156506 -0.000155725 17 16 0.000248137 0.000129248 -0.000058900 18 8 -0.000347179 0.000150938 -0.000289770 19 8 -0.000091242 -0.000278493 0.000052074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224572 RMS 0.000602247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002721200 RMS 0.000323784 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05717 0.00422 0.00546 0.00651 0.01136 Eigenvalues --- 0.01210 0.01286 0.01564 0.01905 0.02164 Eigenvalues --- 0.02267 0.02624 0.02723 0.02761 0.02947 Eigenvalues --- 0.03248 0.03498 0.03590 0.03934 0.04487 Eigenvalues --- 0.04648 0.05093 0.05194 0.06060 0.10228 Eigenvalues --- 0.10483 0.10724 0.10907 0.11431 0.11594 Eigenvalues --- 0.14990 0.15344 0.16145 0.25750 0.25773 Eigenvalues --- 0.26197 0.26325 0.27039 0.27091 0.27702 Eigenvalues --- 0.28122 0.32753 0.38010 0.40562 0.47856 Eigenvalues --- 0.50045 0.51320 0.52079 0.53562 0.54304 Eigenvalues --- 0.71550 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.60310 -0.56853 -0.21223 0.20893 -0.18286 A31 D12 A29 R3 D11 1 0.16403 0.16310 0.12656 0.10155 0.10094 RFO step: Lambda0=5.440820368D-07 Lambda=-9.40853814D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01408806 RMS(Int)= 0.00012184 Iteration 2 RMS(Cart)= 0.00013039 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75701 0.00005 0.00000 0.00170 0.00169 2.75870 R2 2.75446 -0.00028 0.00000 -0.00055 -0.00055 2.75391 R3 2.60269 -0.00272 0.00000 -0.00580 -0.00580 2.59690 R4 2.75470 -0.00015 0.00000 -0.00082 -0.00082 2.75388 R5 2.59597 0.00071 0.00000 0.00123 0.00122 2.59719 R6 2.55940 0.00059 0.00000 0.00101 0.00102 2.56042 R7 2.05958 0.00001 0.00000 0.00002 0.00002 2.05959 R8 2.73667 -0.00017 0.00000 -0.00043 -0.00043 2.73625 R9 2.05897 0.00000 0.00000 -0.00005 -0.00005 2.05892 R10 2.55970 0.00048 0.00000 0.00071 0.00071 2.56041 R11 2.05897 0.00000 0.00000 -0.00005 -0.00005 2.05892 R12 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R13 2.05224 0.00002 0.00000 -0.00022 -0.00022 2.05202 R14 2.04852 -0.00022 0.00000 -0.00003 -0.00003 2.04850 R15 4.46471 -0.00022 0.00000 0.00999 0.00999 4.47470 R16 2.05146 0.00003 0.00000 0.00054 0.00054 2.05201 R17 2.04850 0.00016 0.00000 -0.00003 -0.00003 2.04846 R18 4.48181 -0.00039 0.00000 -0.00620 -0.00619 4.47562 R19 2.69109 -0.00017 0.00000 -0.00030 -0.00030 2.69079 R20 2.69533 -0.00011 0.00000 -0.00113 -0.00113 2.69420 A1 2.05886 0.00014 0.00000 0.00021 0.00019 2.05905 A2 2.09421 -0.00008 0.00000 -0.00289 -0.00290 2.09131 A3 2.11565 -0.00005 0.00000 0.00274 0.00277 2.11842 A4 2.05943 -0.00006 0.00000 -0.00031 -0.00032 2.05912 A5 2.09147 0.00016 0.00000 -0.00009 -0.00011 2.09135 A6 2.11834 -0.00009 0.00000 0.00001 0.00004 2.11838 A7 2.11876 0.00004 0.00000 0.00030 0.00029 2.11905 A8 2.04435 -0.00002 0.00000 0.00017 0.00018 2.04453 A9 2.11992 -0.00002 0.00000 -0.00045 -0.00044 2.11948 A10 2.10461 -0.00006 0.00000 0.00015 0.00014 2.10475 A11 2.12312 0.00003 0.00000 -0.00038 -0.00038 2.12274 A12 2.05544 0.00003 0.00000 0.00024 0.00024 2.05568 A13 2.10479 -0.00009 0.00000 -0.00001 -0.00003 2.10476 A14 2.05540 0.00005 0.00000 0.00027 0.00028 2.05568 A15 2.12297 0.00004 0.00000 -0.00025 -0.00024 2.12273 A16 2.11883 0.00004 0.00000 0.00027 0.00024 2.11907 A17 2.04473 -0.00004 0.00000 -0.00023 -0.00021 2.04452 A18 2.11951 0.00000 0.00000 -0.00005 -0.00003 2.11947 A19 2.16311 0.00032 0.00000 0.00408 0.00407 2.16717 A20 2.11658 -0.00038 0.00000 -0.00156 -0.00156 2.11502 A21 1.59625 0.00039 0.00000 -0.00176 -0.00177 1.59449 A22 1.95172 0.00004 0.00000 -0.00085 -0.00085 1.95087 A23 1.44868 -0.00009 0.00000 -0.00248 -0.00247 1.44621 A24 1.97710 -0.00015 0.00000 0.00057 0.00057 1.97767 A25 2.17049 -0.00021 0.00000 -0.00348 -0.00349 2.16700 A26 2.10985 0.00040 0.00000 0.00535 0.00536 2.11521 A27 1.59736 -0.00046 0.00000 -0.00305 -0.00306 1.59430 A28 1.95348 -0.00018 0.00000 -0.00261 -0.00260 1.95088 A29 1.43649 0.00038 0.00000 0.00929 0.00932 1.44580 A30 1.98320 0.00002 0.00000 -0.00506 -0.00505 1.97815 A31 1.28182 -0.00012 0.00000 -0.00267 -0.00269 1.27913 A32 2.00322 -0.00038 0.00000 -0.02039 -0.02039 1.98284 A33 1.84736 0.00034 0.00000 0.02201 0.02203 1.86939 A34 1.98405 0.00009 0.00000 -0.00169 -0.00177 1.98228 A35 1.87307 -0.00020 0.00000 -0.00446 -0.00443 1.86864 A36 2.24015 0.00015 0.00000 0.00428 0.00430 2.24446 D1 0.00941 -0.00005 0.00000 -0.00876 -0.00876 0.00064 D2 -2.95603 -0.00005 0.00000 -0.00633 -0.00633 -2.96236 D3 2.97132 -0.00004 0.00000 -0.00809 -0.00808 2.96324 D4 0.00588 -0.00005 0.00000 -0.00566 -0.00566 0.00023 D5 -0.04138 0.00014 0.00000 0.01534 0.01534 -0.02604 D6 3.11653 0.00013 0.00000 0.01598 0.01598 3.13250 D7 -3.00098 0.00014 0.00000 0.01528 0.01527 -2.98570 D8 0.15693 0.00013 0.00000 0.01591 0.01591 0.17284 D9 0.64676 0.00008 0.00000 -0.00379 -0.00379 0.64296 D10 -2.86311 0.00000 0.00000 0.00176 0.00175 -2.86136 D11 -0.79394 -0.00005 0.00000 0.00065 0.00065 -0.79328 D12 -2.68047 0.00011 0.00000 -0.00339 -0.00339 -2.68386 D13 0.09284 0.00003 0.00000 0.00216 0.00216 0.09500 D14 2.16202 -0.00002 0.00000 0.00105 0.00106 2.16308 D15 0.02785 -0.00007 0.00000 -0.00269 -0.00270 0.02515 D16 -3.13251 -0.00002 0.00000 -0.00116 -0.00116 -3.13368 D17 2.99043 -0.00003 0.00000 -0.00518 -0.00518 2.98525 D18 -0.16993 0.00001 0.00000 -0.00365 -0.00365 -0.17358 D19 -0.64340 -0.00003 0.00000 0.00054 0.00055 -0.64285 D20 2.85779 -0.00003 0.00000 0.00361 0.00360 2.86139 D21 0.78279 0.00012 0.00000 0.00998 0.00999 0.79279 D22 2.68043 -0.00004 0.00000 0.00309 0.00310 2.68353 D23 -0.10156 -0.00004 0.00000 0.00616 0.00615 -0.09541 D24 -2.17656 0.00011 0.00000 0.01252 0.01254 -2.16402 D25 -0.03453 0.00009 0.00000 0.00827 0.00827 -0.02625 D26 3.11301 0.00011 0.00000 0.00739 0.00740 3.12041 D27 3.12665 0.00005 0.00000 0.00667 0.00667 3.13332 D28 -0.00900 0.00006 0.00000 0.00579 0.00579 -0.00320 D29 0.00206 0.00000 0.00000 -0.00183 -0.00183 0.00022 D30 -3.13250 -0.00001 0.00000 -0.00385 -0.00385 -3.13635 D31 3.13793 -0.00001 0.00000 -0.00099 -0.00099 3.13694 D32 0.00337 -0.00003 0.00000 -0.00301 -0.00301 0.00036 D33 0.03650 -0.00013 0.00000 -0.01023 -0.01023 0.02627 D34 -3.12211 -0.00012 0.00000 -0.01089 -0.01089 -3.13300 D35 -3.11240 -0.00011 0.00000 -0.00813 -0.00813 -3.12054 D36 0.01217 -0.00010 0.00000 -0.00880 -0.00880 0.00338 D37 0.87374 0.00045 0.00000 0.00576 0.00578 0.87952 D38 -1.02724 0.00034 0.00000 0.00548 0.00545 -1.02179 D39 2.68531 0.00013 0.00000 -0.00479 -0.00480 2.68051 D40 -1.29087 0.00018 0.00000 0.00128 0.00130 -1.28956 D41 3.09134 0.00007 0.00000 0.00101 0.00097 3.09231 D42 0.52070 -0.00014 0.00000 -0.00927 -0.00927 0.51143 D43 3.05865 0.00018 0.00000 0.00321 0.00323 3.06188 D44 1.15767 0.00006 0.00000 0.00293 0.00290 1.16057 D45 -1.41297 -0.00015 0.00000 -0.00734 -0.00734 -1.42031 D46 -0.87433 0.00040 0.00000 -0.00503 -0.00502 -0.87936 D47 1.05086 -0.00007 0.00000 -0.02821 -0.02819 1.02266 D48 -2.65229 0.00002 0.00000 -0.02905 -0.02905 -2.68133 D49 1.29827 0.00024 0.00000 -0.00867 -0.00867 1.28960 D50 -3.05973 -0.00024 0.00000 -0.03185 -0.03184 -3.09157 D51 -0.47969 -0.00015 0.00000 -0.03270 -0.03269 -0.51238 D52 -3.05423 0.00020 0.00000 -0.00776 -0.00776 -3.06199 D53 -1.12904 -0.00028 0.00000 -0.03094 -0.03093 -1.15997 D54 1.45100 -0.00019 0.00000 -0.03178 -0.03179 1.41921 Item Value Threshold Converged? Maximum Force 0.002721 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.067862 0.001800 NO RMS Displacement 0.014099 0.001200 NO Predicted change in Energy=-4.722768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806819 0.742269 -0.417792 2 6 0 -0.794455 -0.716856 -0.461741 3 6 0 -1.969456 -1.425607 0.028918 4 6 0 -3.056627 -0.758689 0.486173 5 6 0 -3.068692 0.688549 0.530287 6 6 0 -1.993123 1.400109 0.114813 7 6 0 0.348011 1.443401 -0.669303 8 6 0 0.372121 -1.382062 -0.754165 9 1 0 -1.942599 -2.514694 -0.003160 10 1 0 -3.944404 -1.284837 0.835606 11 1 0 -3.964804 1.177563 0.910988 12 1 0 -1.984333 2.489417 0.149409 13 1 0 1.090811 1.151213 -1.405524 14 1 0 1.109606 -1.033406 -1.470879 15 1 0 0.440261 2.488851 -0.397980 16 1 0 0.482275 -2.440223 -0.546275 17 16 0 1.596937 -0.001679 0.730311 18 8 0 1.122502 -0.046540 2.072103 19 8 0 2.943835 0.023049 0.263520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500193 1.457292 0.000000 4 C 2.851608 2.453103 1.354918 0.000000 5 C 2.453123 2.851568 2.435025 1.447961 0.000000 6 C 1.457306 2.500152 2.827120 2.435027 1.354912 7 C 1.374218 2.452554 3.753581 4.216146 3.699011 8 C 2.452718 1.374376 2.469433 3.699100 4.216212 9 H 3.474152 2.181915 1.089891 2.136366 3.437065 10 H 3.940128 3.453678 2.137985 1.089534 2.180446 11 H 3.453695 3.940092 3.396462 2.180441 1.089534 12 H 2.181922 3.474119 3.916906 3.437065 2.136359 13 H 2.178037 2.816849 4.250042 4.942417 4.611170 14 H 2.816860 2.178075 3.447294 4.611184 4.942466 15 H 2.146194 3.435862 4.616488 4.853501 4.051607 16 H 3.436063 2.146434 2.715010 4.051830 4.853614 17 S 2.765798 2.766084 3.903675 4.721051 4.720648 18 O 3.247164 3.247216 3.954318 4.526306 4.525888 19 O 3.879287 3.879211 5.127775 6.055265 6.055125 6 7 8 9 10 6 C 0.000000 7 C 2.469336 0.000000 8 C 3.753662 2.826839 0.000000 9 H 3.916906 4.621381 2.684175 0.000000 10 H 3.396465 5.304042 4.601001 2.494654 0.000000 11 H 2.137977 4.600909 5.304086 4.307869 2.463638 12 H 1.089892 2.684077 4.621435 5.006610 4.307870 13 H 3.447321 1.085885 2.712612 4.960552 6.025810 14 H 4.250099 2.712402 1.085875 3.696535 5.561124 15 H 2.714714 1.084017 3.887863 5.556021 5.915044 16 H 4.616577 3.887891 1.084001 2.486068 4.779121 17 S 3.902868 2.367908 2.368396 4.402447 5.688940 18 O 3.953593 3.214819 3.214729 4.448971 5.360582 19 O 5.127569 3.102557 3.102215 5.512577 7.034607 11 12 13 14 15 11 H 0.000000 12 H 2.494640 0.000000 13 H 5.561129 3.696635 0.000000 14 H 6.025887 4.960653 2.185678 0.000000 15 H 4.778857 2.485617 1.796562 3.742384 0.000000 16 H 5.915108 5.556031 3.742598 1.796544 4.931484 17 S 5.688252 4.400965 2.479337 2.479353 2.968784 18 O 5.359785 4.447499 3.678247 3.677879 3.604854 19 O 7.034303 5.512062 2.737181 2.736538 3.575702 16 17 18 19 16 H 0.000000 17 S 2.969619 0.000000 18 O 3.604929 1.423905 0.000000 19 O 3.575299 1.425707 2.567697 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 -0.656037 0.729595 -0.645153 2 6 0 -0.656153 -0.730244 -0.644447 3 6 0 -1.802117 -1.413552 -0.058309 4 6 0 -2.853465 -0.723660 0.446190 5 6 0 -2.853120 0.724301 0.446001 6 6 0 -1.801567 1.413568 -0.058909 7 6 0 0.485005 1.412774 -0.991223 8 6 0 0.484964 -1.414065 -0.989630 9 1 0 -1.784565 -2.503301 -0.058180 10 1 0 -3.720599 -1.231240 0.867526 11 1 0 -3.719863 1.232398 0.867518 12 1 0 -1.783384 2.503309 -0.058798 13 1 0 1.177370 1.091847 -1.763740 14 1 0 1.177508 -1.093831 -1.762259 15 1 0 0.601289 2.465203 -0.758922 16 1 0 0.601157 -2.466280 -0.756389 17 16 0 1.811098 0.000512 0.370385 18 8 0 1.422952 0.000778 1.740367 19 8 0 3.125605 -0.000603 -0.181622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054465 0.7010021 0.6544880 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7038178916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000253 0.001335 -0.001604 Ang= 0.24 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) = 0.400184631729E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.0001 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 -0.000035417 -0.000044492 -0.000003075 2 6 0.000104899 -0.000073109 -0.000064325 3 6 -0.000013956 -0.000000617 0.000022529 4 6 0.000004253 -0.000021788 -0.000009248 5 6 0.000002834 0.000019919 0.000006537 6 6 -0.000007246 0.000004105 0.000024575 7 6 0.000046642 0.000046264 0.000001614 8 6 -0.000096691 0.000085506 0.000022788 9 1 -0.000000068 -0.000001187 0.000000294 10 1 0.000001389 -0.000001464 0.000003775 11 1 -0.000000375 0.000001463 -0.000000820 12 1 -0.000007599 0.000001364 -0.000014024 13 1 -0.000006832 -0.000017986 0.000001421 14 1 -0.000002157 0.000010250 0.000009315 15 1 0.000007227 0.000010367 -0.000010486 16 1 -0.000006357 0.000004947 -0.000000945 17 16 0.000001957 -0.000052288 -0.000012225 18 8 0.000001137 0.000013663 0.000009399 19 8 0.000006360 0.000015085 0.000012901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104899 RMS 0.000030323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122040 RMS 0.000015061 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05626 0.00441 0.00585 0.00718 0.01160 Eigenvalues --- 0.01203 0.01261 0.01607 0.01903 0.02144 Eigenvalues --- 0.02260 0.02611 0.02710 0.02755 0.02958 Eigenvalues --- 0.03282 0.03476 0.03585 0.03989 0.04488 Eigenvalues --- 0.04635 0.05114 0.05211 0.06082 0.10229 Eigenvalues --- 0.10493 0.10757 0.10908 0.11427 0.11597 Eigenvalues --- 0.14989 0.15344 0.16159 0.25753 0.25773 Eigenvalues --- 0.26204 0.26326 0.27038 0.27104 0.27703 Eigenvalues --- 0.28123 0.32822 0.38217 0.40771 0.47875 Eigenvalues --- 0.50045 0.51322 0.52161 0.53591 0.54309 Eigenvalues --- 0.71577 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.60384 -0.56940 -0.21937 0.20455 -0.18642 A31 D12 A29 D11 A23 1 0.16291 0.15862 0.13207 0.09844 0.09221 RFO step: Lambda0=4.841448475D-09 Lambda=-2.15382818D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066524 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00003 0.00003 2.75873 R2 2.75391 0.00002 0.00000 0.00000 0.00000 2.75391 R3 2.59690 0.00005 0.00000 0.00024 0.00024 2.59714 R4 2.75388 0.00002 0.00000 0.00000 0.00000 2.75389 R5 2.59719 -0.00012 0.00000 -0.00031 -0.00031 2.59688 R6 2.56042 -0.00001 0.00000 0.00000 0.00000 2.56043 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73625 0.00002 0.00000 0.00003 0.00003 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00002 0.00002 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 -0.00003 -0.00003 2.05200 R14 2.04850 0.00001 0.00000 -0.00002 -0.00002 2.04847 R15 4.47470 0.00001 0.00000 0.00044 0.00044 4.47513 R16 2.05201 0.00000 0.00000 0.00005 0.00005 2.05206 R17 2.04846 -0.00001 0.00000 0.00002 0.00002 2.04848 R18 4.47562 -0.00001 0.00000 -0.00113 -0.00113 4.47449 R19 2.69079 0.00001 0.00000 0.00004 0.00004 2.69083 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69420 A1 2.05905 0.00001 0.00000 0.00003 0.00003 2.05908 A2 2.09131 -0.00001 0.00000 -0.00010 -0.00010 2.09121 A3 2.11842 0.00001 0.00000 0.00006 0.00006 2.11848 A4 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A5 2.09135 0.00001 0.00000 -0.00028 -0.00028 2.09107 A6 2.11838 0.00000 0.00000 0.00022 0.00022 2.11859 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11903 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00002 0.00002 2.11950 A10 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A19 2.16717 -0.00002 0.00000 -0.00026 -0.00026 2.16691 A20 2.11502 0.00001 0.00000 0.00016 0.00016 2.11518 A21 1.59449 -0.00001 0.00000 -0.00030 -0.00030 1.59419 A22 1.95087 0.00000 0.00000 0.00013 0.00013 1.95101 A23 1.44621 0.00000 0.00000 -0.00022 -0.00022 1.44600 A24 1.97767 0.00000 0.00000 0.00037 0.00037 1.97804 A25 2.16700 0.00001 0.00000 -0.00001 -0.00001 2.16699 A26 2.11521 -0.00002 0.00000 -0.00006 -0.00006 2.11515 A27 1.59430 0.00003 0.00000 0.00014 0.00014 1.59444 A28 1.95088 0.00001 0.00000 0.00001 0.00001 1.95089 A29 1.44580 -0.00001 0.00000 0.00029 0.00029 1.44610 A30 1.97815 -0.00001 0.00000 -0.00024 -0.00024 1.97791 A31 1.27913 -0.00002 0.00000 -0.00013 -0.00013 1.27900 A32 1.98284 0.00001 0.00000 -0.00030 -0.00030 1.98254 A33 1.86939 -0.00001 0.00000 0.00043 0.00043 1.86981 A34 1.98228 0.00001 0.00000 0.00013 0.00013 1.98241 A35 1.86864 0.00002 0.00000 0.00010 0.00010 1.86874 A36 2.24446 -0.00001 0.00000 -0.00019 -0.00019 2.24427 D1 0.00064 0.00000 0.00000 -0.00055 -0.00055 0.00009 D2 -2.96236 0.00000 0.00000 -0.00013 -0.00013 -2.96249 D3 2.96324 0.00000 0.00000 -0.00061 -0.00061 2.96263 D4 0.00023 0.00000 0.00000 -0.00019 -0.00019 0.00004 D5 -0.02604 0.00000 0.00000 0.00070 0.00070 -0.02533 D6 3.13250 0.00001 0.00000 0.00090 0.00090 3.13340 D7 -2.98570 0.00001 0.00000 0.00078 0.00078 -2.98493 D8 0.17284 0.00001 0.00000 0.00097 0.00097 0.17381 D9 0.64296 -0.00001 0.00000 -0.00041 -0.00041 0.64256 D10 -2.86136 -0.00001 0.00000 -0.00026 -0.00026 -2.86162 D11 -0.79328 0.00000 0.00000 0.00004 0.00004 -0.79325 D12 -2.68386 -0.00001 0.00000 -0.00047 -0.00047 -2.68433 D13 0.09500 -0.00001 0.00000 -0.00032 -0.00032 0.09468 D14 2.16308 0.00000 0.00000 -0.00002 -0.00002 2.16305 D15 0.02515 0.00000 0.00000 0.00009 0.00009 0.02524 D16 -3.13368 0.00000 0.00000 0.00014 0.00014 -3.13354 D17 2.98525 0.00000 0.00000 -0.00040 -0.00040 2.98486 D18 -0.17358 0.00000 0.00000 -0.00035 -0.00035 -0.17393 D19 -0.64285 0.00000 0.00000 0.00011 0.00011 -0.64274 D20 2.86139 0.00000 0.00000 0.00034 0.00034 2.86173 D21 0.79279 0.00001 0.00000 0.00056 0.00056 0.79335 D22 2.68353 0.00001 0.00000 0.00057 0.00057 2.68410 D23 -0.09541 0.00001 0.00000 0.00080 0.00080 -0.09461 D24 -2.16402 0.00001 0.00000 0.00102 0.00102 -2.16300 D25 -0.02625 0.00000 0.00000 0.00027 0.00027 -0.02599 D26 3.12041 0.00000 0.00000 0.00028 0.00028 3.12069 D27 3.13332 0.00000 0.00000 0.00021 0.00021 3.13353 D28 -0.00320 0.00000 0.00000 0.00023 0.00023 -0.00298 D29 0.00022 0.00000 0.00000 -0.00013 -0.00013 0.00010 D30 -3.13635 0.00000 0.00000 -0.00024 -0.00024 -3.13659 D31 3.13694 0.00000 0.00000 -0.00014 -0.00014 3.13680 D32 0.00036 0.00000 0.00000 -0.00025 -0.00025 0.00011 D33 0.02627 0.00000 0.00000 -0.00037 -0.00037 0.02590 D34 -3.13300 -0.00001 0.00000 -0.00057 -0.00057 -3.13358 D35 -3.12054 0.00000 0.00000 -0.00025 -0.00025 -3.12079 D36 0.00338 0.00000 0.00000 -0.00046 -0.00046 0.00292 D37 0.87952 -0.00001 0.00000 0.00026 0.00026 0.87977 D38 -1.02179 -0.00001 0.00000 0.00010 0.00010 -1.02169 D39 2.68051 0.00000 0.00000 0.00024 0.00024 2.68075 D40 -1.28956 0.00000 0.00000 0.00047 0.00047 -1.28910 D41 3.09231 0.00000 0.00000 0.00031 0.00031 3.09263 D42 0.51143 0.00002 0.00000 0.00045 0.00045 0.51188 D43 3.06188 0.00000 0.00000 0.00040 0.00040 3.06228 D44 1.16057 0.00000 0.00000 0.00025 0.00025 1.16082 D45 -1.42031 0.00001 0.00000 0.00038 0.00038 -1.41993 D46 -0.87936 -0.00002 0.00000 -0.00052 -0.00052 -0.87988 D47 1.02266 -0.00002 0.00000 -0.00092 -0.00092 1.02175 D48 -2.68133 0.00000 0.00000 -0.00092 -0.00092 -2.68226 D49 1.28960 -0.00001 0.00000 -0.00057 -0.00057 1.28903 D50 -3.09157 -0.00001 0.00000 -0.00096 -0.00096 -3.09253 D51 -0.51238 0.00000 0.00000 -0.00097 -0.00097 -0.51335 D52 -3.06199 -0.00001 0.00000 -0.00044 -0.00044 -3.06244 D53 -1.15997 -0.00001 0.00000 -0.00084 -0.00084 -1.16081 D54 1.41921 0.00001 0.00000 -0.00085 -0.00085 1.41837 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002675 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-1.052812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806879 0.742371 -0.418093 2 6 0 -0.794460 -0.716769 -0.462105 3 6 0 -1.969202 -1.425597 0.029068 4 6 0 -3.056226 -0.758731 0.486754 5 6 0 -3.068515 0.688531 0.530525 6 6 0 -1.993236 1.400183 0.114425 7 6 0 0.348139 1.443499 -0.669447 8 6 0 0.372175 -1.381494 -0.754603 9 1 0 -1.942252 -2.514683 -0.002943 10 1 0 -3.943720 -1.284942 0.836817 11 1 0 -3.964588 1.177491 0.911385 12 1 0 -1.984813 2.489516 0.148261 13 1 0 1.091035 1.150860 -1.405371 14 1 0 1.109584 -1.032460 -1.471251 15 1 0 0.440488 2.488993 -0.398373 16 1 0 0.482498 -2.439722 -0.547089 17 16 0 1.596331 -0.002250 0.730521 18 8 0 1.121086 -0.046941 2.072056 19 8 0 2.943603 0.021975 0.264771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500206 1.457294 0.000000 4 C 2.851600 2.453096 1.354920 0.000000 5 C 2.453115 2.851580 2.435053 1.447976 0.000000 6 C 1.457304 2.500187 2.827170 2.435054 1.354921 7 C 1.374345 2.452607 3.753625 4.216198 3.699112 8 C 2.452388 1.374210 2.469439 3.699018 4.216029 9 H 3.474165 2.181914 1.089890 2.136378 3.437098 10 H 3.940123 3.453672 2.137981 1.089535 2.180458 11 H 3.453689 3.940102 3.396485 2.180456 1.089533 12 H 2.181926 3.474154 3.916957 3.437093 2.136370 13 H 2.177994 2.816538 4.249800 4.942313 4.611215 14 H 2.816380 2.177940 3.447381 4.611148 4.942209 15 H 2.146393 3.435996 4.616636 4.853677 4.051866 16 H 3.435818 2.146255 2.715003 4.051806 4.853546 17 S 2.765717 2.765642 3.902688 4.719955 4.719953 18 O 3.246676 3.246530 3.952767 4.524352 4.524378 19 O 3.879612 3.879073 5.127053 6.054481 6.054790 6 7 8 9 10 6 C 0.000000 7 C 2.469487 0.000000 8 C 3.753412 2.826378 0.000000 9 H 3.916956 4.621398 2.684340 0.000000 10 H 3.396488 5.304081 4.600966 2.494661 0.000000 11 H 2.137982 4.601022 5.303907 4.307898 2.463650 12 H 1.089891 2.684300 4.621176 5.006663 4.307894 13 H 3.447415 1.085871 2.711656 4.960226 6.025720 14 H 4.249660 2.711653 1.085901 3.696838 5.561187 15 H 2.715048 1.084005 3.887445 5.556131 5.915197 16 H 4.616463 3.887471 1.084011 2.486187 4.779133 17 S 3.902740 2.368139 2.367797 4.401347 5.687597 18 O 3.952909 3.214762 3.214327 4.447405 5.358238 19 O 5.127810 3.103212 3.101788 5.511614 7.033526 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561240 3.696839 0.000000 14 H 6.025617 4.960084 2.184393 0.000000 15 H 4.779142 2.486141 1.796623 3.741576 0.000000 16 H 5.915061 5.555945 3.741557 1.796580 4.931137 17 S 5.687558 4.401422 2.479319 2.479125 2.969287 18 O 5.358215 4.447607 3.678060 3.677826 3.605162 19 O 7.033948 5.512859 2.737839 2.736647 3.576523 16 17 18 19 16 H 0.000000 17 S 2.968868 0.000000 18 O 3.604596 1.423927 0.000000 19 O 3.574368 1.425712 2.567605 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 -0.656099 0.730051 -0.645167 2 6 0 -0.655854 -0.729805 -0.645300 3 6 0 -1.801374 -1.413730 -0.059007 4 6 0 -2.852687 -0.724368 0.446295 5 6 0 -2.852893 0.723608 0.446542 6 6 0 -1.801823 1.413441 -0.058627 7 6 0 0.484991 1.413654 -0.990748 8 6 0 0.485460 -1.412724 -0.990952 9 1 0 -1.783493 -2.503473 -0.059394 10 1 0 -3.719384 -1.232401 0.867987 11 1 0 -3.719688 1.231249 0.868500 12 1 0 -1.784286 2.503190 -0.058676 13 1 0 1.177526 1.092839 -1.763141 14 1 0 1.177856 -1.091554 -1.763363 15 1 0 0.601140 2.466020 -0.758149 16 1 0 0.602024 -2.465117 -0.758654 17 16 0 1.810690 0.000300 0.370514 18 8 0 1.421741 -0.000072 1.740291 19 8 0 3.125625 -0.000718 -0.180484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052715 0.7011549 0.6546698 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7144173745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 0.000054 -0.000061 Ang= -0.03 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) = 0.400177992719E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0001 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 0.000040302 0.000046299 -0.000019191 2 6 -0.000051958 0.000062768 -0.000001688 3 6 -0.000014214 0.000002422 0.000005547 4 6 0.000008273 -0.000009474 -0.000000556 5 6 0.000008698 0.000010423 -0.000002930 6 6 -0.000005323 -0.000004315 0.000004925 7 6 -0.000064941 -0.000041935 0.000025944 8 6 0.000056852 -0.000057212 -0.000014453 9 1 0.000000014 -0.000000459 0.000001955 10 1 0.000000029 -0.000000289 -0.000000092 11 1 -0.000000799 0.000000494 -0.000002401 12 1 0.000000072 -0.000000081 0.000001274 13 1 -0.000000105 0.000002265 -0.000006653 14 1 -0.000004403 -0.000003535 -0.000004657 15 1 -0.000000015 -0.000004260 -0.000002357 16 1 0.000007362 -0.000004006 -0.000001666 17 16 0.000014575 -0.000023468 0.000008954 18 8 0.000000379 0.000007603 0.000004170 19 8 0.000005203 0.000016760 0.000003874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064941 RMS 0.000021463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077603 RMS 0.000011423 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05382 0.00070 0.00547 0.00695 0.01062 Eigenvalues --- 0.01165 0.01234 0.01603 0.01886 0.02157 Eigenvalues --- 0.02310 0.02610 0.02712 0.02749 0.02961 Eigenvalues --- 0.03242 0.03437 0.03601 0.03985 0.04510 Eigenvalues --- 0.04579 0.05124 0.05245 0.06053 0.10229 Eigenvalues --- 0.10515 0.10829 0.10910 0.11425 0.11616 Eigenvalues --- 0.14994 0.15348 0.16184 0.25756 0.25774 Eigenvalues --- 0.26220 0.26328 0.27055 0.27132 0.27703 Eigenvalues --- 0.28123 0.32885 0.38710 0.40959 0.47945 Eigenvalues --- 0.50046 0.51323 0.52289 0.53618 0.54313 Eigenvalues --- 0.71617 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.59159 -0.57640 -0.22374 0.20843 -0.19261 D12 A31 A29 D11 D53 1 0.16288 0.16287 0.12793 0.09828 0.09395 RFO step: Lambda0=3.625984540D-09 Lambda=-3.43801901D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261252 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00000 0.00000 -0.00010 -0.00010 2.75863 R2 2.75391 0.00000 0.00000 -0.00014 -0.00014 2.75377 R3 2.59714 -0.00007 0.00000 -0.00047 -0.00047 2.59667 R4 2.75389 0.00001 0.00000 -0.00012 -0.00012 2.75377 R5 2.59688 0.00008 0.00000 0.00130 0.00130 2.59818 R6 2.56043 -0.00001 0.00000 -0.00002 -0.00002 2.56041 R7 2.05959 0.00000 0.00000 -0.00001 -0.00001 2.05958 R8 2.73628 0.00001 0.00000 -0.00002 -0.00002 2.73626 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00001 0.00000 -0.00005 -0.00005 2.56038 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05960 0.00000 0.00000 -0.00002 -0.00002 2.05958 R13 2.05200 0.00000 0.00000 0.00024 0.00024 2.05224 R14 2.04847 0.00000 0.00000 -0.00016 -0.00016 2.04832 R15 4.47513 0.00001 0.00000 -0.00113 -0.00113 4.47400 R16 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R17 2.04848 0.00000 0.00000 -0.00020 -0.00020 2.04829 R18 4.47449 0.00002 0.00000 0.00040 0.00040 4.47489 R19 2.69083 0.00000 0.00000 0.00019 0.00019 2.69102 R20 2.69420 0.00000 0.00000 -0.00005 -0.00005 2.69415 A1 2.05908 0.00000 0.00000 0.00009 0.00009 2.05917 A2 2.09121 0.00000 0.00000 -0.00092 -0.00092 2.09029 A3 2.11848 0.00000 0.00000 0.00061 0.00061 2.11910 A4 2.05912 0.00000 0.00000 0.00005 0.00005 2.05917 A5 2.09107 0.00000 0.00000 -0.00025 -0.00025 2.09082 A6 2.11859 0.00000 0.00000 -0.00002 -0.00002 2.11857 A7 2.11903 0.00000 0.00000 -0.00012 -0.00012 2.11892 A8 2.04453 0.00000 0.00000 0.00009 0.00009 2.04462 A9 2.11950 0.00000 0.00000 0.00003 0.00003 2.11952 A10 2.10477 0.00000 0.00000 0.00005 0.00005 2.10482 A11 2.12273 0.00000 0.00000 -0.00002 -0.00002 2.12270 A12 2.05568 0.00000 0.00000 -0.00003 -0.00003 2.05565 A13 2.10477 0.00000 0.00000 0.00004 0.00004 2.10481 A14 2.05568 0.00000 0.00000 -0.00002 -0.00002 2.05565 A15 2.12273 0.00000 0.00000 -0.00002 -0.00002 2.12271 A16 2.11905 0.00000 0.00000 -0.00011 -0.00011 2.11893 A17 2.04453 0.00000 0.00000 0.00002 0.00002 2.04455 A18 2.11948 0.00000 0.00000 0.00009 0.00009 2.11957 A19 2.16691 0.00001 0.00000 -0.00075 -0.00076 2.16616 A20 2.11518 -0.00001 0.00000 0.00052 0.00052 2.11570 A21 1.59419 0.00002 0.00000 0.00062 0.00062 1.59481 A22 1.95101 0.00000 0.00000 -0.00024 -0.00024 1.95077 A23 1.44600 -0.00001 0.00000 0.00135 0.00135 1.44735 A24 1.97804 -0.00001 0.00000 -0.00082 -0.00082 1.97721 A25 2.16699 -0.00001 0.00000 -0.00151 -0.00151 2.16548 A26 2.11515 0.00002 0.00000 0.00127 0.00127 2.11642 A27 1.59444 -0.00001 0.00000 -0.00075 -0.00075 1.59369 A28 1.95089 0.00000 0.00000 -0.00002 -0.00002 1.95086 A29 1.44610 0.00001 0.00000 0.00116 0.00116 1.44726 A30 1.97791 0.00000 0.00000 -0.00002 -0.00002 1.97788 A31 1.27900 0.00000 0.00000 -0.00053 -0.00053 1.27847 A32 1.98254 -0.00001 0.00000 -0.00346 -0.00347 1.97907 A33 1.86981 0.00000 0.00000 0.00276 0.00276 1.87257 A34 1.98241 0.00001 0.00000 -0.00172 -0.00172 1.98069 A35 1.86874 0.00000 0.00000 0.00381 0.00381 1.87255 A36 2.24427 0.00000 0.00000 -0.00060 -0.00060 2.24367 D1 0.00009 0.00000 0.00000 -0.00143 -0.00143 -0.00134 D2 -2.96249 0.00000 0.00000 -0.00007 -0.00007 -2.96257 D3 2.96263 0.00000 0.00000 -0.00268 -0.00268 2.95995 D4 0.00004 0.00000 0.00000 -0.00132 -0.00132 -0.00128 D5 -0.02533 0.00000 0.00000 0.00109 0.00109 -0.02424 D6 3.13340 0.00000 0.00000 0.00129 0.00129 3.13470 D7 -2.98493 0.00000 0.00000 0.00253 0.00253 -2.98239 D8 0.17381 0.00000 0.00000 0.00273 0.00273 0.17654 D9 0.64256 0.00001 0.00000 0.00199 0.00199 0.64454 D10 -2.86162 0.00000 0.00000 0.00027 0.00027 -2.86135 D11 -0.79325 0.00000 0.00000 -0.00011 -0.00011 -0.79336 D12 -2.68433 0.00001 0.00000 0.00063 0.00063 -2.68370 D13 0.09468 0.00000 0.00000 -0.00108 -0.00108 0.09360 D14 2.16305 0.00000 0.00000 -0.00147 -0.00147 2.16158 D15 0.02524 0.00000 0.00000 0.00070 0.00070 0.02594 D16 -3.13354 0.00000 0.00000 0.00080 0.00080 -3.13274 D17 2.98486 0.00000 0.00000 -0.00071 -0.00071 2.98415 D18 -0.17393 0.00000 0.00000 -0.00061 -0.00061 -0.17453 D19 -0.64274 0.00000 0.00000 0.00038 0.00038 -0.64236 D20 2.86173 0.00000 0.00000 0.00128 0.00128 2.86301 D21 0.79335 0.00000 0.00000 0.00138 0.00138 0.79473 D22 2.68410 0.00000 0.00000 0.00178 0.00178 2.68589 D23 -0.09461 0.00000 0.00000 0.00268 0.00268 -0.09194 D24 -2.16300 0.00000 0.00000 0.00278 0.00278 -2.16022 D25 -0.02599 0.00000 0.00000 0.00044 0.00044 -0.02555 D26 3.12069 0.00000 0.00000 0.00049 0.00049 3.12118 D27 3.13353 0.00000 0.00000 0.00033 0.00033 3.13386 D28 -0.00298 0.00000 0.00000 0.00039 0.00039 -0.00259 D29 0.00010 0.00000 0.00000 -0.00083 -0.00083 -0.00074 D30 -3.13659 0.00000 0.00000 -0.00092 -0.00092 -3.13751 D31 3.13680 0.00000 0.00000 -0.00088 -0.00088 3.13591 D32 0.00011 0.00000 0.00000 -0.00097 -0.00097 -0.00086 D33 0.02590 0.00000 0.00000 0.00003 0.00003 0.02593 D34 -3.13358 0.00000 0.00000 -0.00018 -0.00018 -3.13375 D35 -3.12079 0.00000 0.00000 0.00012 0.00012 -3.12067 D36 0.00292 0.00000 0.00000 -0.00008 -0.00008 0.00284 D37 0.87977 0.00001 0.00000 0.00118 0.00118 0.88096 D38 -1.02169 0.00000 0.00000 0.00269 0.00268 -1.01900 D39 2.68075 0.00001 0.00000 0.00449 0.00449 2.68524 D40 -1.28910 0.00001 0.00000 0.00210 0.00210 -1.28699 D41 3.09263 0.00000 0.00000 0.00361 0.00361 3.09623 D42 0.51188 0.00001 0.00000 0.00541 0.00541 0.51729 D43 3.06228 0.00001 0.00000 0.00183 0.00183 3.06411 D44 1.16082 0.00000 0.00000 0.00334 0.00333 1.16415 D45 -1.41993 0.00001 0.00000 0.00514 0.00514 -1.41479 D46 -0.87988 0.00002 0.00000 -0.00093 -0.00093 -0.88081 D47 1.02175 0.00001 0.00000 -0.00466 -0.00466 1.01709 D48 -2.68226 0.00002 0.00000 -0.00286 -0.00286 -2.68512 D49 1.28903 0.00001 0.00000 -0.00242 -0.00242 1.28661 D50 -3.09253 -0.00001 0.00000 -0.00614 -0.00614 -3.09867 D51 -0.51335 0.00000 0.00000 -0.00435 -0.00435 -0.51770 D52 -3.06244 0.00001 0.00000 -0.00196 -0.00196 -3.06440 D53 -1.16081 -0.00001 0.00000 -0.00569 -0.00569 -1.16650 D54 1.41837 0.00000 0.00000 -0.00389 -0.00389 1.41447 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.014494 0.001800 NO RMS Displacement 0.002613 0.001200 NO Predicted change in Energy=-1.700030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807173 0.742564 -0.419312 2 6 0 -0.794822 -0.716516 -0.463538 3 6 0 -1.968552 -1.425457 0.029693 4 6 0 -3.054996 -0.758593 0.488730 5 6 0 -3.067759 0.688687 0.531379 6 6 0 -1.993160 1.400427 0.113767 7 6 0 0.348515 1.442432 -0.669746 8 6 0 0.372394 -1.381266 -0.756900 9 1 0 -1.941381 -2.514547 -0.001784 10 1 0 -3.941673 -1.284841 0.840803 11 1 0 -3.963708 1.177608 0.912598 12 1 0 -1.985105 2.489787 0.146570 13 1 0 1.090489 1.149306 -1.406591 14 1 0 1.108610 -1.030441 -1.473910 15 1 0 0.442267 2.487711 -0.398652 16 1 0 0.483903 -2.439628 -0.551255 17 16 0 1.595043 -0.003157 0.730857 18 8 0 1.113416 -0.046704 2.070257 19 8 0 2.944740 0.022459 0.272343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459802 0.000000 3 C 2.500145 1.457230 0.000000 4 C 2.851442 2.452952 1.354910 0.000000 5 C 2.452950 2.851438 2.435067 1.447964 0.000000 6 C 1.457230 2.500148 2.827242 2.435048 1.354894 7 C 1.374098 2.451692 3.752706 4.215502 3.698886 8 C 2.452754 1.374899 2.469962 3.699503 4.216518 9 H 3.474123 2.181910 1.089884 2.136380 3.437106 10 H 3.939968 3.453545 2.137961 1.089536 2.180431 11 H 3.453543 3.939961 3.396486 2.180434 1.089539 12 H 2.181864 3.474101 3.917023 3.437108 2.136394 13 H 2.177448 2.815143 4.248535 4.941392 4.610740 14 H 2.815307 2.177717 3.447577 4.611016 4.941523 15 H 2.146407 3.435355 4.616103 4.853533 4.052373 16 H 3.436661 2.147545 2.716722 4.053548 4.855178 17 S 2.765797 2.765306 3.900485 4.717221 4.718068 18 O 3.241845 3.241934 3.945046 4.514828 4.515658 19 O 3.882498 3.882258 5.127941 6.054230 6.054842 6 7 8 9 10 6 C 0.000000 7 C 2.469635 0.000000 8 C 3.753895 2.825144 0.000000 9 H 3.917022 4.620333 2.684787 0.000000 10 H 3.396461 5.303347 4.601427 2.494654 0.000000 11 H 2.137953 4.601001 5.304418 4.307889 2.463594 12 H 1.089883 2.684977 4.621592 5.006723 4.307892 13 H 3.447236 1.085997 2.709530 4.958783 6.024823 14 H 4.248625 2.709156 1.085907 3.697590 5.561292 15 H 2.715891 1.083923 3.886156 5.555346 5.915008 16 H 4.617805 3.886227 1.083907 2.487877 4.780907 17 S 3.902057 2.367541 2.368011 4.398879 5.684191 18 O 3.946246 3.210952 3.212940 4.440201 5.347753 19 O 5.129016 3.105518 3.105922 5.512325 7.032415 11 12 13 14 15 11 H 0.000000 12 H 2.494691 0.000000 13 H 5.560966 3.697090 0.000000 14 H 6.024891 4.958733 2.180862 0.000000 15 H 4.779996 2.487851 1.796513 3.738661 0.000000 16 H 5.916798 5.557166 3.738983 1.796485 4.929877 17 S 5.685680 4.401547 2.480208 2.480510 2.968014 18 O 5.349421 4.442430 3.676878 3.678162 3.601279 19 O 7.033559 5.514245 2.743511 2.743971 3.576321 16 17 18 19 16 H 0.000000 17 S 2.968980 0.000000 18 O 3.604816 1.424026 0.000000 19 O 3.577137 1.425684 2.567299 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 -0.656021 0.730074 -0.646894 2 6 0 -0.655671 -0.729728 -0.646976 3 6 0 -1.799943 -1.413752 -0.058527 4 6 0 -2.850660 -0.724398 0.447999 5 6 0 -2.851596 0.723565 0.446896 6 6 0 -1.801406 1.413489 -0.059903 7 6 0 0.485688 1.412523 -0.991726 8 6 0 0.486242 -1.412620 -0.993443 9 1 0 -1.781669 -2.503482 -0.058199 10 1 0 -3.716335 -1.232449 0.871768 11 1 0 -3.718295 1.231143 0.869143 12 1 0 -1.784440 2.503239 -0.061157 13 1 0 1.177254 1.091150 -1.764930 14 1 0 1.177367 -1.089711 -1.766277 15 1 0 0.603111 2.464720 -0.759383 16 1 0 0.604011 -2.465156 -0.762896 17 16 0 1.809998 -0.000223 0.370479 18 8 0 1.414599 0.000733 1.738510 19 8 0 3.127804 0.000415 -0.173545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052998 0.7016065 0.6551530 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7455729167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 0.000276 -0.000047 Ang= 0.03 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) = 0.400352380262E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0001 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 -0.000161250 -0.000240942 0.000143896 2 6 0.000435386 -0.000379394 -0.000036119 3 6 0.000038522 -0.000011754 -0.000079963 4 6 -0.000039195 0.000015653 0.000014904 5 6 -0.000047444 -0.000024783 0.000014663 6 6 0.000017936 0.000033403 -0.000053849 7 6 0.000323235 0.000163257 -0.000153527 8 6 -0.000400999 0.000389134 0.000066346 9 1 0.000005349 -0.000001310 0.000004593 10 1 -0.000002875 -0.000000462 -0.000004803 11 1 0.000001606 0.000000201 0.000007152 12 1 0.000006484 0.000001844 0.000015041 13 1 0.000016688 0.000024208 0.000045990 14 1 0.000023610 -0.000037759 0.000008578 15 1 -0.000016285 0.000033012 0.000026123 16 1 -0.000073083 0.000039809 0.000072594 17 16 -0.000142202 0.000027206 -0.000047785 18 8 0.000050231 -0.000022845 0.000011121 19 8 -0.000035715 -0.000008480 -0.000054955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435386 RMS 0.000131041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547013 RMS 0.000068297 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05168 0.00445 0.00548 0.00731 0.00931 Eigenvalues --- 0.01155 0.01232 0.01602 0.01859 0.02072 Eigenvalues --- 0.02308 0.02627 0.02736 0.02747 0.02961 Eigenvalues --- 0.03131 0.03416 0.03617 0.03943 0.04388 Eigenvalues --- 0.04558 0.05118 0.05256 0.05978 0.10185 Eigenvalues --- 0.10529 0.10894 0.10937 0.11423 0.11645 Eigenvalues --- 0.15000 0.15347 0.16208 0.25759 0.25774 Eigenvalues --- 0.26229 0.26329 0.27060 0.27149 0.27703 Eigenvalues --- 0.28123 0.32887 0.39112 0.41082 0.47958 Eigenvalues --- 0.50045 0.51323 0.52415 0.53638 0.54318 Eigenvalues --- 0.71631 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.60204 -0.56884 -0.22245 0.21158 -0.18536 D12 A31 A29 D11 A23 1 0.16033 0.15978 0.13037 0.10115 0.09213 RFO step: Lambda0=1.090502569D-07 Lambda=-3.69088320D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269236 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75863 0.00003 0.00000 0.00003 0.00003 2.75866 R2 2.75377 0.00001 0.00000 0.00014 0.00014 2.75391 R3 2.59667 0.00029 0.00000 0.00029 0.00029 2.59696 R4 2.75377 -0.00002 0.00000 0.00014 0.00014 2.75391 R5 2.59818 -0.00055 0.00000 -0.00109 -0.00109 2.59710 R6 2.56041 0.00005 0.00000 0.00000 0.00000 2.56041 R7 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R8 2.73626 0.00000 0.00000 0.00003 0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 0.00006 0.00000 0.00003 0.00003 2.56041 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R13 2.05224 -0.00003 0.00000 -0.00018 -0.00018 2.05205 R14 2.04832 0.00004 0.00000 0.00015 0.00015 2.04846 R15 4.47400 -0.00010 0.00000 0.00083 0.00083 4.47484 R16 2.05207 0.00000 0.00000 -0.00005 -0.00005 2.05202 R17 2.04829 -0.00003 0.00000 0.00019 0.00019 2.04848 R18 4.47489 -0.00008 0.00000 -0.00001 -0.00001 4.47488 R19 2.69102 -0.00001 0.00000 -0.00018 -0.00018 2.69084 R20 2.69415 -0.00002 0.00000 0.00007 0.00007 2.69422 A1 2.05917 0.00000 0.00000 -0.00007 -0.00007 2.05911 A2 2.09029 -0.00001 0.00000 0.00083 0.00083 2.09112 A3 2.11910 0.00001 0.00000 -0.00056 -0.00056 2.11853 A4 2.05917 0.00000 0.00000 -0.00007 -0.00007 2.05909 A5 2.09082 0.00002 0.00000 0.00039 0.00039 2.09120 A6 2.11857 -0.00002 0.00000 -0.00011 -0.00011 2.11846 A7 2.11892 0.00001 0.00000 0.00013 0.00013 2.11904 A8 2.04462 -0.00001 0.00000 -0.00009 -0.00009 2.04453 A9 2.11952 0.00000 0.00000 -0.00004 -0.00004 2.11948 A10 2.10482 0.00000 0.00000 -0.00005 -0.00005 2.10476 A11 2.12270 0.00000 0.00000 0.00003 0.00003 2.12273 A12 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 A13 2.10481 -0.00001 0.00000 -0.00005 -0.00005 2.10476 A14 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 A15 2.12271 0.00000 0.00000 0.00003 0.00003 2.12274 A16 2.11893 0.00000 0.00000 0.00011 0.00011 2.11904 A17 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04452 A18 2.11957 0.00000 0.00000 -0.00008 -0.00008 2.11949 A19 2.16616 -0.00004 0.00000 0.00075 0.00075 2.16691 A20 2.11570 0.00006 0.00000 -0.00051 -0.00051 2.11519 A21 1.59481 -0.00010 0.00000 -0.00034 -0.00034 1.59448 A22 1.95077 -0.00001 0.00000 0.00014 0.00014 1.95091 A23 1.44735 0.00003 0.00000 -0.00123 -0.00122 1.44612 A24 1.97721 0.00003 0.00000 0.00066 0.00066 1.97787 A25 2.16548 0.00007 0.00000 0.00145 0.00145 2.16693 A26 2.11642 -0.00009 0.00000 -0.00123 -0.00123 2.11519 A27 1.59369 0.00008 0.00000 0.00072 0.00072 1.59442 A28 1.95086 0.00002 0.00000 0.00004 0.00004 1.95090 A29 1.44726 -0.00004 0.00000 -0.00108 -0.00108 1.44618 A30 1.97788 -0.00002 0.00000 -0.00005 -0.00005 1.97784 A31 1.27847 0.00001 0.00000 0.00053 0.00053 1.27900 A32 1.97907 0.00006 0.00000 0.00362 0.00362 1.98269 A33 1.87257 -0.00006 0.00000 -0.00322 -0.00322 1.86935 A34 1.98069 -0.00003 0.00000 0.00160 0.00159 1.98228 A35 1.87255 0.00001 0.00000 -0.00322 -0.00322 1.86933 A36 2.24367 0.00001 0.00000 0.00050 0.00050 2.24417 D1 -0.00134 0.00000 0.00000 0.00138 0.00138 0.00004 D2 -2.96257 -0.00001 0.00000 0.00015 0.00015 -2.96241 D3 2.95995 0.00003 0.00000 0.00254 0.00254 2.96249 D4 -0.00128 0.00002 0.00000 0.00131 0.00132 0.00003 D5 -0.02424 0.00000 0.00000 -0.00116 -0.00116 -0.02540 D6 3.13470 0.00000 0.00000 -0.00133 -0.00134 3.13336 D7 -2.98239 -0.00002 0.00000 -0.00249 -0.00249 -2.98489 D8 0.17654 -0.00003 0.00000 -0.00267 -0.00267 0.17387 D9 0.64454 -0.00005 0.00000 -0.00161 -0.00161 0.64294 D10 -2.86135 -0.00001 0.00000 -0.00024 -0.00024 -2.86159 D11 -0.79336 -0.00001 0.00000 0.00015 0.00015 -0.79321 D12 -2.68370 -0.00002 0.00000 -0.00035 -0.00035 -2.68404 D13 0.09360 0.00002 0.00000 0.00102 0.00102 0.09462 D14 2.16158 0.00001 0.00000 0.00141 0.00141 2.16300 D15 0.02594 -0.00001 0.00000 -0.00059 -0.00059 0.02535 D16 -3.13274 0.00000 0.00000 -0.00067 -0.00067 -3.13341 D17 2.98415 0.00001 0.00000 0.00071 0.00071 2.98486 D18 -0.17453 0.00001 0.00000 0.00063 0.00063 -0.17390 D19 -0.64236 -0.00001 0.00000 -0.00066 -0.00066 -0.64302 D20 2.86301 -0.00001 0.00000 -0.00156 -0.00156 2.86145 D21 0.79473 -0.00001 0.00000 -0.00157 -0.00157 0.79315 D22 2.68589 -0.00003 0.00000 -0.00193 -0.00193 2.68395 D23 -0.09194 -0.00003 0.00000 -0.00283 -0.00283 -0.09477 D24 -2.16022 -0.00002 0.00000 -0.00285 -0.00285 -2.16306 D25 -0.02555 0.00000 0.00000 -0.00049 -0.00049 -0.02604 D26 3.12118 0.00000 0.00000 -0.00052 -0.00052 3.12066 D27 3.13386 0.00000 0.00000 -0.00041 -0.00041 3.13346 D28 -0.00259 0.00000 0.00000 -0.00043 -0.00043 -0.00302 D29 -0.00074 0.00000 0.00000 0.00076 0.00076 0.00003 D30 -3.13751 0.00000 0.00000 0.00087 0.00087 -3.13664 D31 3.13591 0.00001 0.00000 0.00078 0.00078 3.13670 D32 -0.00086 0.00000 0.00000 0.00089 0.00089 0.00003 D33 0.02593 -0.00001 0.00000 0.00009 0.00010 0.02602 D34 -3.13375 0.00000 0.00000 0.00028 0.00028 -3.13347 D35 -3.12067 -0.00001 0.00000 -0.00002 -0.00002 -3.12069 D36 0.00284 0.00000 0.00000 0.00017 0.00017 0.00300 D37 0.88096 -0.00008 0.00000 -0.00125 -0.00125 0.87971 D38 -1.01900 -0.00005 0.00000 -0.00258 -0.00258 -1.02159 D39 2.68524 -0.00006 0.00000 -0.00382 -0.00382 2.68142 D40 -1.28699 -0.00006 0.00000 -0.00212 -0.00212 -1.28912 D41 3.09623 -0.00002 0.00000 -0.00345 -0.00346 3.09278 D42 0.51729 -0.00003 0.00000 -0.00469 -0.00469 0.51260 D43 3.06411 -0.00006 0.00000 -0.00179 -0.00179 3.06232 D44 1.16415 -0.00002 0.00000 -0.00312 -0.00312 1.16103 D45 -1.41479 -0.00004 0.00000 -0.00436 -0.00436 -1.41915 D46 -0.88081 -0.00009 0.00000 0.00118 0.00118 -0.87963 D47 1.01709 -0.00002 0.00000 0.00509 0.00509 1.02218 D48 -2.68512 -0.00003 0.00000 0.00374 0.00374 -2.68138 D49 1.28661 -0.00003 0.00000 0.00260 0.00260 1.28921 D50 -3.09867 0.00005 0.00000 0.00651 0.00651 -3.09216 D51 -0.51770 0.00003 0.00000 0.00516 0.00516 -0.51254 D52 -3.06440 -0.00002 0.00000 0.00219 0.00219 -3.06221 D53 -1.16650 0.00006 0.00000 0.00611 0.00611 -1.16039 D54 1.41447 0.00004 0.00000 0.00476 0.00476 1.41923 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.015212 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-1.790915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806905 0.742354 -0.418072 2 6 0 -0.794526 -0.716746 -0.462174 3 6 0 -1.969288 -1.425552 0.029016 4 6 0 -3.056311 -0.758678 0.486664 5 6 0 -3.068572 0.688589 0.530443 6 6 0 -1.993234 1.400201 0.114465 7 6 0 0.348147 1.443305 -0.669267 8 6 0 0.372124 -1.381708 -0.754612 9 1 0 -1.942338 -2.514642 -0.002936 10 1 0 -3.943819 -1.284869 0.836717 11 1 0 -3.964667 1.177565 0.911229 12 1 0 -1.984731 2.489531 0.148391 13 1 0 1.090934 1.150780 -1.405389 14 1 0 1.109485 -1.032849 -1.471363 15 1 0 0.440618 2.488763 -0.398115 16 1 0 0.482393 -2.439902 -0.546902 17 16 0 1.596513 -0.002262 0.730466 18 8 0 1.121466 -0.047268 2.072067 19 8 0 2.943758 0.023219 0.264682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459819 0.000000 3 C 2.500168 1.457305 0.000000 4 C 2.851574 2.453105 1.354911 0.000000 5 C 2.453102 2.851585 2.435045 1.447981 0.000000 6 C 1.457304 2.500175 2.827146 2.435041 1.354910 7 C 1.374254 2.452429 3.753457 4.216069 3.699036 8 C 2.452552 1.374325 2.469454 3.699068 4.216146 9 H 3.474129 2.181925 1.089892 2.136365 3.437089 10 H 3.940097 3.453683 2.137977 1.089534 2.180459 11 H 3.453682 3.940107 3.396477 2.180459 1.089534 12 H 2.181921 3.474131 3.916932 3.437088 2.136368 13 H 2.177934 2.816428 4.249701 4.942220 4.611134 14 H 2.816615 2.177991 3.447346 4.611171 4.942341 15 H 2.146312 3.435837 4.616486 4.853578 4.051822 16 H 3.435933 2.146385 2.715019 4.051815 4.853604 17 S 2.765865 2.765853 3.902911 4.720209 4.720201 18 O 3.246985 3.246783 3.953034 4.524757 4.524876 19 O 3.879534 3.879515 5.127621 6.054872 6.054871 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753562 2.826403 0.000000 9 H 3.916933 4.621218 2.684267 0.000000 10 H 3.396474 5.303951 4.600986 2.494651 0.000000 11 H 2.137978 4.600973 5.304024 4.307889 2.463650 12 H 1.089891 2.684301 4.621328 5.006640 4.307890 13 H 3.447355 1.085900 2.711769 4.960134 6.025626 14 H 4.249876 2.711887 1.085880 3.696703 5.561172 15 H 2.715021 1.084001 3.887458 5.555961 5.915100 16 H 4.616549 3.887452 1.084009 2.486122 4.779106 17 S 3.902901 2.367981 2.368007 4.401521 5.687851 18 O 3.953318 3.214769 3.214399 4.447523 5.358625 19 O 5.127625 3.102596 3.102593 5.512376 7.033992 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561164 3.696782 0.000000 14 H 6.025753 4.960337 2.184704 0.000000 15 H 4.779138 2.486159 1.796583 3.741791 0.000000 16 H 5.915113 5.556027 3.741699 1.796571 4.931087 17 S 5.687828 4.401494 2.479313 2.479387 2.969006 18 O 5.358779 4.447959 3.678172 3.677963 3.605109 19 O 7.033981 5.512370 2.737424 2.737460 3.575461 16 17 18 19 16 H 0.000000 17 S 2.969009 0.000000 18 O 3.604457 1.423934 0.000000 19 O 3.575465 1.425719 2.567559 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 -0.656114 0.730035 -0.645118 2 6 0 -0.656064 -0.729784 -0.645316 3 6 0 -1.801660 -1.413559 -0.058971 4 6 0 -2.852894 -0.724074 0.446302 5 6 0 -2.852923 0.723906 0.446532 6 6 0 -1.801727 1.413587 -0.058550 7 6 0 0.485081 1.413343 -0.990572 8 6 0 0.485190 -1.413061 -0.990915 9 1 0 -1.783888 -2.503306 -0.059282 10 1 0 -3.719650 -1.231992 0.868010 11 1 0 -3.719686 1.231657 0.868426 12 1 0 -1.783992 2.503334 -0.058533 13 1 0 1.177447 1.092553 -1.763167 14 1 0 1.177548 -1.092151 -1.763439 15 1 0 0.601469 2.465666 -0.757921 16 1 0 0.601610 -2.465421 -0.758404 17 16 0 1.810824 0.000049 0.370436 18 8 0 1.422102 -0.000576 1.740283 19 8 0 3.125726 0.000141 -0.180660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053327 0.7010950 0.6546114 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7106036276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000296 0.000076 Ang= -0.04 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) = 0.400174578522E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0001 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 -0.000021865 -0.000015561 0.000004277 2 6 0.000025315 -0.000037528 -0.000006332 3 6 0.000000476 -0.000002342 -0.000000139 4 6 -0.000001961 -0.000000810 0.000002751 5 6 -0.000001317 0.000000645 0.000002305 6 6 -0.000000740 0.000003373 -0.000000039 7 6 0.000032578 0.000024869 -0.000009631 8 6 -0.000024785 0.000020273 0.000012823 9 1 -0.000000141 0.000000009 0.000000063 10 1 -0.000000108 -0.000000393 -0.000000505 11 1 -0.000000312 0.000000468 -0.000000995 12 1 -0.000000514 0.000000093 -0.000000051 13 1 -0.000001642 -0.000000085 0.000002727 14 1 0.000000149 0.000004699 0.000000375 15 1 0.000003148 0.000004459 0.000000775 16 1 -0.000002963 0.000002825 -0.000002183 17 16 -0.000002480 -0.000013381 -0.000005576 18 8 -0.000002008 0.000005768 -0.000001524 19 8 -0.000000832 0.000002616 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037528 RMS 0.000010411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034971 RMS 0.000005457 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05170 0.00504 0.00609 0.00704 0.00760 Eigenvalues --- 0.01145 0.01230 0.01592 0.01827 0.02151 Eigenvalues --- 0.02300 0.02636 0.02666 0.02747 0.02961 Eigenvalues --- 0.02977 0.03419 0.03616 0.03960 0.04421 Eigenvalues --- 0.04534 0.05119 0.05282 0.06011 0.10197 Eigenvalues --- 0.10534 0.10901 0.10977 0.11424 0.11669 Eigenvalues --- 0.15006 0.15359 0.16236 0.25762 0.25774 Eigenvalues --- 0.26247 0.26331 0.27080 0.27194 0.27704 Eigenvalues --- 0.28123 0.33035 0.39712 0.41443 0.48101 Eigenvalues --- 0.50047 0.51324 0.52640 0.53680 0.54329 Eigenvalues --- 0.71702 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.58648 -0.58149 -0.22146 0.21508 -0.18289 D12 A31 A29 A23 D11 1 0.16326 0.15903 0.12880 0.09849 0.09642 RFO step: Lambda0=4.624327796D-10 Lambda=-1.70083087D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014165 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75866 0.00001 0.00000 0.00005 0.00005 2.75871 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75390 R3 2.59696 0.00003 0.00000 0.00008 0.00008 2.59704 R4 2.75391 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59710 -0.00003 0.00000 -0.00011 -0.00011 2.59698 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R15 4.47484 0.00000 0.00000 -0.00005 -0.00005 4.47479 R16 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R17 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R18 4.47488 0.00000 0.00000 0.00007 0.00007 4.47495 R19 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 A1 2.05911 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09112 0.00000 0.00000 0.00001 0.00001 2.09113 A3 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11852 A4 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05909 A5 2.09120 0.00000 0.00000 -0.00004 -0.00004 2.09116 A6 2.11846 0.00000 0.00000 0.00005 0.00005 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11905 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16691 0.00000 0.00000 -0.00004 -0.00004 2.16687 A20 2.11519 0.00001 0.00000 0.00004 0.00004 2.11523 A21 1.59448 -0.00001 0.00000 -0.00006 -0.00006 1.59442 A22 1.95091 0.00000 0.00000 0.00000 0.00000 1.95091 A23 1.44612 0.00000 0.00000 0.00005 0.00005 1.44617 A24 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A25 2.16693 0.00000 0.00000 0.00001 0.00001 2.16693 A26 2.11519 -0.00001 0.00000 -0.00001 -0.00001 2.11519 A27 1.59442 0.00001 0.00000 -0.00004 -0.00004 1.59437 A28 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.44618 0.00000 0.00000 -0.00006 -0.00006 1.44611 A30 1.97784 0.00000 0.00000 0.00007 0.00007 1.97791 A31 1.27900 0.00000 0.00000 -0.00001 -0.00001 1.27898 A32 1.98269 0.00000 0.00000 -0.00019 -0.00019 1.98250 A33 1.86935 -0.00001 0.00000 0.00001 0.00001 1.86936 A34 1.98228 0.00000 0.00000 -0.00004 -0.00004 1.98225 A35 1.86933 0.00000 0.00000 0.00021 0.00021 1.86954 A36 2.24417 0.00000 0.00000 0.00002 0.00002 2.24419 D1 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D2 -2.96241 0.00000 0.00000 -0.00005 -0.00005 -2.96246 D3 2.96249 0.00000 0.00000 -0.00010 -0.00010 2.96239 D4 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D5 -0.02540 0.00000 0.00000 0.00007 0.00007 -0.02532 D6 3.13336 0.00000 0.00000 0.00008 0.00008 3.13344 D7 -2.98489 0.00000 0.00000 0.00010 0.00010 -2.98479 D8 0.17387 0.00000 0.00000 0.00010 0.00010 0.17398 D9 0.64294 0.00000 0.00000 -0.00001 -0.00001 0.64292 D10 -2.86159 0.00000 0.00000 0.00000 0.00000 -2.86159 D11 -0.79321 0.00000 0.00000 -0.00003 -0.00003 -0.79324 D12 -2.68404 0.00000 0.00000 -0.00004 -0.00004 -2.68408 D13 0.09462 0.00000 0.00000 -0.00002 -0.00002 0.09460 D14 2.16300 0.00000 0.00000 -0.00005 -0.00005 2.16294 D15 0.02535 0.00000 0.00000 0.00002 0.00002 0.02537 D16 -3.13341 0.00000 0.00000 0.00004 0.00004 -3.13338 D17 2.98486 0.00000 0.00000 -0.00002 -0.00002 2.98484 D18 -0.17390 0.00000 0.00000 0.00000 0.00000 -0.17390 D19 -0.64302 0.00000 0.00000 0.00020 0.00020 -0.64281 D20 2.86145 0.00000 0.00000 0.00015 0.00015 2.86159 D21 0.79315 0.00000 0.00000 0.00009 0.00009 0.79325 D22 2.68395 0.00000 0.00000 0.00024 0.00024 2.68419 D23 -0.09477 0.00000 0.00000 0.00018 0.00018 -0.09459 D24 -2.16306 0.00000 0.00000 0.00013 0.00013 -2.16293 D25 -0.02604 0.00000 0.00000 0.00004 0.00004 -0.02600 D26 3.12066 0.00000 0.00000 0.00003 0.00003 3.12069 D27 3.13346 0.00000 0.00000 0.00003 0.00003 3.13349 D28 -0.00302 0.00000 0.00000 0.00001 0.00001 -0.00301 D29 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D30 -3.13664 0.00000 0.00000 -0.00008 -0.00008 -3.13672 D31 3.13670 0.00000 0.00000 -0.00004 -0.00004 3.13666 D32 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D33 0.02602 0.00000 0.00000 -0.00001 -0.00001 0.02601 D34 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D35 -3.12069 0.00000 0.00000 0.00002 0.00002 -3.12066 D36 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D37 0.87971 -0.00001 0.00000 0.00004 0.00004 0.87974 D38 -1.02159 -0.00001 0.00000 0.00005 0.00005 -1.02154 D39 2.68142 0.00000 0.00000 0.00025 0.00025 2.68167 D40 -1.28912 0.00000 0.00000 0.00007 0.00007 -1.28904 D41 3.09278 0.00000 0.00000 0.00008 0.00008 3.09286 D42 0.51260 0.00000 0.00000 0.00029 0.00029 0.51289 D43 3.06232 0.00000 0.00000 0.00005 0.00005 3.06237 D44 1.16103 0.00000 0.00000 0.00006 0.00006 1.16109 D45 -1.41915 0.00000 0.00000 0.00026 0.00026 -1.41888 D46 -0.87963 -0.00001 0.00000 -0.00012 -0.00012 -0.87975 D47 1.02218 -0.00001 0.00000 -0.00034 -0.00034 1.02185 D48 -2.68138 0.00000 0.00000 -0.00008 -0.00008 -2.68146 D49 1.28921 -0.00001 0.00000 -0.00010 -0.00010 1.28911 D50 -3.09216 0.00000 0.00000 -0.00032 -0.00032 -3.09248 D51 -0.51254 0.00000 0.00000 -0.00006 -0.00006 -0.51260 D52 -3.06221 0.00000 0.00000 -0.00011 -0.00011 -3.06232 D53 -1.16039 0.00000 0.00000 -0.00033 -0.00033 -1.16072 D54 1.41923 0.00000 0.00000 -0.00007 -0.00007 1.41916 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000810 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-8.273081D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.978 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8122 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3831 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8172 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3788 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5938 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4379 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1547 -DE/DX = 0.0 ! ! A20 A(1,7,15) 121.1915 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3567 -DE/DX = 0.0 ! ! A22 A(13,7,15) 111.7787 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8566 -DE/DX = 0.0 ! ! A24 A(15,7,17) 113.3238 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1557 -DE/DX = 0.0 ! ! A26 A(2,8,16) 121.1917 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3533 -DE/DX = 0.0 ! ! A28 A(14,8,16) 111.7785 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8598 -DE/DX = 0.0 ! ! A30 A(16,8,17) 113.3219 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2811 -DE/DX = 0.0 ! ! A32 A(7,17,18) 113.5999 -DE/DX = 0.0 ! ! A33 A(7,17,19) 107.1061 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5764 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.1046 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7338 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7379 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4552 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5284 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0213 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9623 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8376 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -163.9568 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4474 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7844 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 5.4213 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9306 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4526 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5312 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0199 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9639 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8422 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.9489 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4442 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7792 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.4297 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9344 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4921 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8009 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.534 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7163 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0017 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4911 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5348 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1719 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4034 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -58.5326 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 153.6341 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8609 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 177.2031 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 29.3698 -DE/DX = 0.0 ! ! D43 D(15,7,17,8) 175.4581 -DE/DX = 0.0 ! ! D44 D(15,7,17,18) 66.522 -DE/DX = 0.0 ! ! D45 D(15,7,17,19) -81.3113 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.3992 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 58.5668 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -153.6317 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8664 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -177.1677 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -29.3662 -DE/DX = 0.0 ! ! D52 D(16,8,17,7) -175.4515 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -66.4856 -DE/DX = 0.0 ! ! D54 D(16,8,17,19) 81.3159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806905 0.742354 -0.418072 2 6 0 -0.794526 -0.716746 -0.462174 3 6 0 -1.969288 -1.425552 0.029016 4 6 0 -3.056311 -0.758678 0.486664 5 6 0 -3.068572 0.688589 0.530443 6 6 0 -1.993234 1.400201 0.114465 7 6 0 0.348147 1.443305 -0.669267 8 6 0 0.372124 -1.381708 -0.754612 9 1 0 -1.942338 -2.514642 -0.002936 10 1 0 -3.943819 -1.284869 0.836717 11 1 0 -3.964667 1.177565 0.911229 12 1 0 -1.984731 2.489531 0.148391 13 1 0 1.090934 1.150780 -1.405389 14 1 0 1.109485 -1.032849 -1.471363 15 1 0 0.440618 2.488763 -0.398115 16 1 0 0.482393 -2.439902 -0.546902 17 16 0 1.596513 -0.002262 0.730466 18 8 0 1.121466 -0.047268 2.072067 19 8 0 2.943758 0.023219 0.264682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459819 0.000000 3 C 2.500168 1.457305 0.000000 4 C 2.851574 2.453105 1.354911 0.000000 5 C 2.453102 2.851585 2.435045 1.447981 0.000000 6 C 1.457304 2.500175 2.827146 2.435041 1.354910 7 C 1.374254 2.452429 3.753457 4.216069 3.699036 8 C 2.452552 1.374325 2.469454 3.699068 4.216146 9 H 3.474129 2.181925 1.089892 2.136365 3.437089 10 H 3.940097 3.453683 2.137977 1.089534 2.180459 11 H 3.453682 3.940107 3.396477 2.180459 1.089534 12 H 2.181921 3.474131 3.916932 3.437088 2.136368 13 H 2.177934 2.816428 4.249701 4.942220 4.611134 14 H 2.816615 2.177991 3.447346 4.611171 4.942341 15 H 2.146312 3.435837 4.616486 4.853578 4.051822 16 H 3.435933 2.146385 2.715019 4.051815 4.853604 17 S 2.765865 2.765853 3.902911 4.720209 4.720201 18 O 3.246985 3.246783 3.953034 4.524757 4.524876 19 O 3.879534 3.879515 5.127621 6.054872 6.054871 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753562 2.826403 0.000000 9 H 3.916933 4.621218 2.684267 0.000000 10 H 3.396474 5.303951 4.600986 2.494651 0.000000 11 H 2.137978 4.600973 5.304024 4.307889 2.463650 12 H 1.089891 2.684301 4.621328 5.006640 4.307890 13 H 3.447355 1.085900 2.711769 4.960134 6.025626 14 H 4.249876 2.711887 1.085880 3.696703 5.561172 15 H 2.715021 1.084001 3.887458 5.555961 5.915100 16 H 4.616549 3.887452 1.084009 2.486122 4.779106 17 S 3.902901 2.367981 2.368007 4.401521 5.687851 18 O 3.953318 3.214769 3.214399 4.447523 5.358625 19 O 5.127625 3.102596 3.102593 5.512376 7.033992 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561164 3.696782 0.000000 14 H 6.025753 4.960337 2.184704 0.000000 15 H 4.779138 2.486159 1.796583 3.741791 0.000000 16 H 5.915113 5.556027 3.741699 1.796571 4.931087 17 S 5.687828 4.401494 2.479313 2.479387 2.969006 18 O 5.358779 4.447959 3.678172 3.677963 3.605109 19 O 7.033981 5.512370 2.737424 2.737460 3.575461 16 17 18 19 16 H 0.000000 17 S 2.969009 0.000000 18 O 3.604457 1.423934 0.000000 19 O 3.575465 1.425719 2.567559 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 -0.656114 0.730035 -0.645118 2 6 0 -0.656064 -0.729784 -0.645316 3 6 0 -1.801660 -1.413559 -0.058971 4 6 0 -2.852894 -0.724074 0.446302 5 6 0 -2.852923 0.723906 0.446532 6 6 0 -1.801727 1.413587 -0.058550 7 6 0 0.485081 1.413343 -0.990572 8 6 0 0.485190 -1.413061 -0.990915 9 1 0 -1.783888 -2.503306 -0.059282 10 1 0 -3.719650 -1.231992 0.868010 11 1 0 -3.719686 1.231657 0.868426 12 1 0 -1.783992 2.503334 -0.058533 13 1 0 1.177447 1.092553 -1.763167 14 1 0 1.177548 -1.092151 -1.763439 15 1 0 0.601469 2.465666 -0.757921 16 1 0 0.601610 -2.465421 -0.758404 17 16 0 1.810824 0.000049 0.370436 18 8 0 1.422102 -0.000576 1.740283 19 8 0 3.125726 0.000141 -0.180660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053327 0.7010950 0.6546114 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41307 -0.05954 -0.25035 0.30063 2 1PX 0.02543 -0.02945 0.00344 -0.18558 -0.00031 3 1PY -0.01004 -0.06034 0.00579 0.02701 0.20441 4 1PZ 0.00349 0.03333 0.00417 0.06584 0.01902 5 2 C 1S 0.06066 0.41302 -0.05952 -0.25018 -0.30082 6 1PX 0.02543 -0.02947 0.00346 -0.18554 0.00023 7 1PY 0.01004 0.06036 -0.00581 -0.02714 0.20438 8 1PZ 0.00350 0.03335 0.00417 0.06582 -0.01894 9 3 C 1S 0.01806 0.32673 -0.04894 0.17471 -0.38233 10 1PX 0.00965 0.01726 0.00023 -0.15218 -0.03738 11 1PY 0.00713 0.11651 -0.01662 0.06353 -0.00331 12 1PZ -0.00276 -0.00813 0.00171 0.06942 0.01757 13 4 C 1S 0.00847 0.29618 -0.04776 0.38780 -0.17272 14 1PX 0.00569 0.09897 -0.01415 0.03798 -0.07633 15 1PY 0.00162 0.04479 -0.00722 0.06443 0.11991 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 0.03668 17 5 C 1S 0.00847 0.29618 -0.04776 0.38775 0.17288 18 1PX 0.00569 0.09898 -0.01415 0.03796 0.07633 19 1PY -0.00161 -0.04476 0.00722 -0.06445 0.11990 20 1PZ -0.00227 -0.04783 0.00737 -0.01981 -0.03665 21 6 C 1S 0.01806 0.32676 -0.04895 0.17457 0.38236 22 1PX 0.00965 0.01728 0.00022 -0.15221 0.03729 23 1PY -0.00713 -0.11650 0.01662 -0.06356 -0.00332 24 1PZ -0.00276 -0.00817 0.00172 0.06942 -0.01753 25 7 C 1S 0.06748 0.19940 -0.05041 -0.31651 0.30263 26 1PX 0.00850 -0.08854 -0.00023 0.05480 -0.09977 27 1PY -0.02723 -0.06520 0.01342 0.07968 0.00187 28 1PZ 0.01847 0.02933 0.00668 -0.00869 0.03427 29 8 C 1S 0.06749 0.19933 -0.05036 -0.31629 -0.30280 30 1PX 0.00851 -0.08852 -0.00023 0.05475 0.09980 31 1PY 0.02723 0.06518 -0.01342 -0.07967 0.00182 32 1PZ 0.01849 0.02934 0.00668 -0.00869 -0.03427 33 9 H 1S 0.00608 0.09960 -0.01536 0.04588 -0.17473 34 10 H 1S 0.00150 0.08381 -0.01415 0.14413 -0.06971 35 11 H 1S 0.00150 0.08382 -0.01415 0.14411 0.06977 36 12 H 1S 0.00608 0.09961 -0.01537 0.04581 0.17474 37 13 H 1S 0.03844 0.06966 -0.03631 -0.14309 0.09380 38 14 H 1S 0.03844 0.06964 -0.03629 -0.14301 -0.09389 39 15 H 1S 0.02308 0.06508 -0.01686 -0.10633 0.14075 40 16 H 1S 0.02308 0.06506 -0.01684 -0.10624 -0.14080 41 17 S 1S 0.63389 -0.02777 -0.00744 -0.02251 0.00000 42 1PX 0.15144 -0.12071 -0.30231 0.09627 0.00002 43 1PY -0.00010 0.00000 -0.00014 -0.00003 0.04854 44 1PZ 0.14319 0.00134 0.36669 0.07496 0.00004 45 1D 0 0.04155 0.00556 0.07700 0.00422 0.00000 46 1D+1 -0.07305 0.01519 0.00933 -0.01605 -0.00001 47 1D-1 -0.00005 0.00000 -0.00004 0.00000 -0.00366 48 1D+2 0.05203 -0.01258 -0.04377 0.00717 0.00000 49 1D-2 0.00002 0.00000 0.00001 0.00001 -0.00448 50 18 O 1S 0.44564 0.02129 0.58786 0.06686 0.00005 51 1PX 0.09691 -0.01912 0.02872 0.02636 0.00001 52 1PY 0.00011 0.00000 0.00009 0.00000 0.01148 53 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 54 19 O 1S 0.42850 -0.15825 -0.57018 0.08785 0.00001 55 1PX -0.22782 0.04860 0.17944 -0.00867 0.00000 56 1PY -0.00003 0.00001 0.00000 -0.00001 0.01147 57 1PZ 0.12377 -0.03187 -0.04360 0.03046 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13115 -0.19807 -0.20638 0.21135 -0.02950 2 1PX -0.15858 0.21369 -0.04185 -0.13356 -0.03358 3 1PY -0.08668 0.07075 0.31044 0.12603 -0.04753 4 1PZ 0.05865 -0.08260 0.03369 0.06275 0.05928 5 2 C 1S 0.13124 -0.19804 -0.20640 -0.21132 -0.02959 6 1PX 0.15857 0.21371 -0.04183 0.13357 -0.03352 7 1PY -0.08665 -0.07073 -0.31043 0.12605 0.04756 8 1PZ -0.05865 -0.08261 0.03360 -0.06274 0.05926 9 3 C 1S -0.28199 -0.18682 0.29078 -0.12660 0.03960 10 1PX 0.16706 -0.14966 -0.01808 -0.26165 -0.01092 11 1PY -0.01297 -0.01756 -0.19786 0.01171 0.01228 12 1PZ -0.07694 0.07984 0.01352 0.13103 0.01559 13 4 C 1S -0.28042 0.29486 -0.10218 0.24445 -0.03379 14 1PX -0.06407 -0.15314 0.10914 -0.06759 0.05675 15 1PY 0.18571 0.11616 -0.20262 -0.15083 -0.03128 16 1PZ 0.03186 0.07640 -0.05058 0.03384 -0.02281 17 5 C 1S 0.28033 0.29491 -0.10222 -0.24442 -0.03389 18 1PX 0.06409 -0.15313 0.10914 0.06755 0.05678 19 1PY 0.18575 -0.11616 0.20262 -0.15086 0.03122 20 1PZ -0.03181 0.07636 -0.05052 -0.03387 -0.02282 21 6 C 1S 0.28203 -0.18679 0.29079 0.12655 0.03966 22 1PX -0.16700 -0.14970 -0.01805 0.26166 -0.01081 23 1PY -0.01300 0.01752 0.19786 0.01175 -0.01228 24 1PZ 0.07692 0.07986 0.01356 -0.13104 0.01553 25 7 C 1S -0.35977 0.28077 0.16836 -0.24337 -0.08837 26 1PX 0.03076 0.10641 0.06143 -0.20058 0.06992 27 1PY -0.00316 0.01005 0.17415 -0.06883 -0.05501 28 1PZ -0.00223 -0.04934 -0.01179 0.08761 0.04783 29 8 C 1S 0.35980 0.28082 0.16838 0.24342 -0.08828 30 1PX -0.03078 0.10640 0.06143 0.20054 0.06998 31 1PY -0.00314 -0.01003 -0.17411 -0.06881 0.05497 32 1PZ 0.00223 -0.04933 -0.01184 -0.08763 0.04780 33 9 H 1S -0.11675 -0.07304 0.24977 -0.06686 0.00922 34 10 H 1S -0.13799 0.18815 -0.05354 0.19402 -0.03994 35 11 H 1S 0.13794 0.18817 -0.05356 -0.19399 -0.04002 36 12 H 1S 0.11676 -0.07303 0.24978 0.06683 0.00925 37 13 H 1S -0.14827 0.19271 0.08303 -0.20663 -0.02092 38 14 H 1S 0.14830 0.19273 0.08305 0.20665 -0.02085 39 15 H 1S -0.16441 0.13489 0.18089 -0.15848 -0.06273 40 16 H 1S 0.16442 0.13491 0.18088 0.15850 -0.06267 41 17 S 1S -0.00001 0.09480 0.00699 -0.00011 0.50448 42 1PX 0.00000 -0.08009 0.00408 0.00002 -0.06771 43 1PY -0.06997 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1PY 1.13174 32 1PZ 1.08884 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.82429 38 14 H 1S 0.82430 39 15 H 1S 0.83412 40 16 H 1S 0.83411 41 17 S 1S 1.80175 42 1PX 0.81612 43 1PY 0.75528 44 1PZ 0.80750 45 1D 0 0.10738 46 1D+1 0.20228 47 1D-1 0.05507 48 1D+2 0.06768 49 1D-2 0.04650 50 18 O 1S 1.87481 51 1PX 1.66815 52 1PY 1.63618 53 1PZ 1.46477 54 19 O 1S 1.87419 55 1PX 1.51520 56 1PY 1.64442 57 1PZ 1.63908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948856 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 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 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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 0.824291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824295 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834112 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659547 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643916 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672890 Mulliken charges: 1 1 C 0.051144 2 C 0.051257 3 C -0.172188 4 C -0.125500 5 C -0.125533 6 C -0.172149 7 C -0.412593 8 C -0.412689 9 H 0.155489 10 H 0.150226 11 H 0.150228 12 H 0.155482 13 H 0.175709 14 H 0.175705 15 H 0.165878 16 H 0.165888 17 S 1.340453 18 O -0.643916 19 O -0.672890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051144 2 C 0.051257 3 C -0.016698 4 C 0.024726 5 C 0.024696 6 C -0.016667 7 C -0.071006 8 C -0.071096 17 S 1.340453 18 O -0.643916 19 O -0.672890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= 0.0016 Z= -1.9526 Tot= 3.7680 N-N= 3.377106036276D+02 E-N=-6.035200594287D+02 KE=-3.434123748037D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179095 -0.911277 2 O -1.109522 -1.101036 3 O -1.091789 -0.871256 4 O -1.031674 -1.024893 5 O -0.997331 -1.002864 6 O -0.910144 -0.910249 7 O -0.858973 -0.859476 8 O -0.782184 -0.777061 9 O -0.736734 -0.735603 10 O -0.731253 -0.607865 11 O -0.640870 -0.624417 12 O -0.619888 -0.575834 13 O -0.601198 -0.606865 14 O -0.554958 -0.472074 15 O -0.552545 -0.403011 16 O -0.541596 -0.426796 17 O -0.537174 -0.519988 18 O -0.532719 -0.426766 19 O -0.521926 -0.533831 20 O -0.512257 -0.481289 21 O -0.481916 -0.442146 22 O -0.466791 -0.448288 23 O -0.443620 -0.438849 24 O -0.435143 -0.269251 25 O -0.431659 -0.268668 26 O -0.415217 -0.381816 27 O -0.398899 -0.404877 28 O -0.329453 -0.289521 29 O -0.329427 -0.354751 30 V -0.054842 -0.293505 31 V -0.015586 -0.176838 32 V 0.016248 -0.263525 33 V 0.027783 -0.230581 34 V 0.046745 -0.097461 35 V 0.082053 -0.238586 36 V 0.102038 -0.037337 37 V 0.130771 -0.214230 38 V 0.134065 -0.206932 39 V 0.148561 -0.229269 40 V 0.159656 -0.195998 41 V 0.169936 -0.217927 42 V 0.175799 -0.197584 43 V 0.183567 -0.207579 44 V 0.196616 -0.235349 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204242 -0.244153 48 V 0.208172 -0.268419 49 V 0.213879 -0.230416 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224932 53 V 0.289530 -0.077380 54 V 0.292935 -0.123733 55 V 0.301223 -0.085603 56 V 0.302107 -0.106763 57 V 0.337417 -0.036233 Total kinetic energy from orbitals=-3.434123748037D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|HJT14|08-Dec-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||optimisation of sem pm6 optimised cheletr opic TS using sem pm6||0,1|C,-0.8069045406,0.7423543211,-0.4180724903| C,-0.7945262698,-0.7167461509,-0.4621735105|C,-1.9692875814,-1.4255516 141,0.0290163222|C,-3.0563111482,-0.7586778281,0.4866643884|C,-3.06857 16118,0.6885889117,0.5304433057|C,-1.9932336583,1.4002008644,0.1144652 193|C,0.3481466473,1.4433045006,-0.669267137|C,0.3721240114,-1.3817081 946,-0.7546124841|H,-1.9423377901,-2.5146417922,-0.0029362835|H,-3.943 8193237,-1.2848694702,0.83671658|H,-3.9646673952,1.1775651155,0.911229 2857|H,-1.9847310146,2.4895308674,0.1483905137|H,1.0909338021,1.150779 6519,-1.4053890067|H,1.1094852512,-1.0328493722,-1.4713632552|H,0.4406 178942,2.4887631517,-0.3981151311|H,0.4823930503,-2.4399015943,-0.5469 02251|S,1.5965126288,-0.0022624729,0.7304663082|O,1.1214657472,-0.0472 684092,2.0720669025|O,2.9437583013,0.0232185144,0.2646817238||Version= EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=7.139e-009|RMSF=1.041e-00 5|Dipole=-1.2164134,0.0158535,-0.8471984|PG=C01 [X(C8H8O2S1)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 18:01:06 2016. 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: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.chk" -------------------------------------------------------------- optimisation of sem pm6 optimised cheletropic TS using sem pm6 -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8069045406,0.7423543211,-0.4180724903 C,0,-0.7945262698,-0.7167461509,-0.4621735105 C,0,-1.9692875814,-1.4255516141,0.0290163222 C,0,-3.0563111482,-0.7586778281,0.4866643884 C,0,-3.0685716118,0.6885889117,0.5304433057 C,0,-1.9932336583,1.4002008644,0.1144652193 C,0,0.3481466473,1.4433045006,-0.669267137 C,0,0.3721240114,-1.3817081946,-0.7546124841 H,0,-1.9423377901,-2.5146417922,-0.0029362835 H,0,-3.9438193237,-1.2848694702,0.83671658 H,0,-3.9646673952,1.1775651155,0.9112292857 H,0,-1.9847310146,2.4895308674,0.1483905137 H,0,1.0909338021,1.1507796519,-1.4053890067 H,0,1.1094852512,-1.0328493722,-1.4713632552 H,0,0.4406178942,2.4887631517,-0.3981151311 H,0,0.4823930503,-2.4399015943,-0.546902251 S,0,1.5965126288,-0.0022624729,0.7304663082 O,0,1.1214657472,-0.0472684092,2.0720669025 O,0,2.9437583013,0.0232185144,0.2646817238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.368 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.978 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8122 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3831 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8172 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3788 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6237 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5938 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6239 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4121 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4379 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1547 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 121.1915 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3567 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 111.7787 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 82.8566 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 113.3238 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1557 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 121.1917 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 91.3533 calculate D2E/DX2 analytically ! ! A28 A(14,8,16) 111.7785 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 82.8598 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 113.3219 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.2811 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 113.5999 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 107.1061 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 113.5764 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 107.1046 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0021 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7338 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7379 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4552 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5284 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0213 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9623 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8376 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -163.9568 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.4474 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7844 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 5.4213 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.9306 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4526 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5312 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0199 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9639 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8422 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 163.9489 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.4442 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7792 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -5.4297 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.9344 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4921 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8009 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.534 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.173 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0014 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7163 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0017 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4911 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5348 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8022 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1719 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.4034 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -58.5326 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 153.6341 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -73.8609 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 177.2031 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 29.3698 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,8) 175.4581 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,18) 66.522 calculate D2E/DX2 analytically ! ! D45 D(15,7,17,19) -81.3113 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.3992 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 58.5668 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -153.6317 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 73.8664 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -177.1677 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -29.3662 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) -175.4515 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -66.4856 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) 81.3159 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806905 0.742354 -0.418072 2 6 0 -0.794526 -0.716746 -0.462174 3 6 0 -1.969288 -1.425552 0.029016 4 6 0 -3.056311 -0.758678 0.486664 5 6 0 -3.068572 0.688589 0.530443 6 6 0 -1.993234 1.400201 0.114465 7 6 0 0.348147 1.443305 -0.669267 8 6 0 0.372124 -1.381708 -0.754612 9 1 0 -1.942338 -2.514642 -0.002936 10 1 0 -3.943819 -1.284869 0.836717 11 1 0 -3.964667 1.177565 0.911229 12 1 0 -1.984731 2.489531 0.148391 13 1 0 1.090934 1.150780 -1.405389 14 1 0 1.109485 -1.032849 -1.471363 15 1 0 0.440618 2.488763 -0.398115 16 1 0 0.482393 -2.439902 -0.546902 17 16 0 1.596513 -0.002262 0.730466 18 8 0 1.121466 -0.047268 2.072067 19 8 0 2.943758 0.023219 0.264682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459819 0.000000 3 C 2.500168 1.457305 0.000000 4 C 2.851574 2.453105 1.354911 0.000000 5 C 2.453102 2.851585 2.435045 1.447981 0.000000 6 C 1.457304 2.500175 2.827146 2.435041 1.354910 7 C 1.374254 2.452429 3.753457 4.216069 3.699036 8 C 2.452552 1.374325 2.469454 3.699068 4.216146 9 H 3.474129 2.181925 1.089892 2.136365 3.437089 10 H 3.940097 3.453683 2.137977 1.089534 2.180459 11 H 3.453682 3.940107 3.396477 2.180459 1.089534 12 H 2.181921 3.474131 3.916932 3.437088 2.136368 13 H 2.177934 2.816428 4.249701 4.942220 4.611134 14 H 2.816615 2.177991 3.447346 4.611171 4.942341 15 H 2.146312 3.435837 4.616486 4.853578 4.051822 16 H 3.435933 2.146385 2.715019 4.051815 4.853604 17 S 2.765865 2.765853 3.902911 4.720209 4.720201 18 O 3.246985 3.246783 3.953034 4.524757 4.524876 19 O 3.879534 3.879515 5.127621 6.054872 6.054871 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753562 2.826403 0.000000 9 H 3.916933 4.621218 2.684267 0.000000 10 H 3.396474 5.303951 4.600986 2.494651 0.000000 11 H 2.137978 4.600973 5.304024 4.307889 2.463650 12 H 1.089891 2.684301 4.621328 5.006640 4.307890 13 H 3.447355 1.085900 2.711769 4.960134 6.025626 14 H 4.249876 2.711887 1.085880 3.696703 5.561172 15 H 2.715021 1.084001 3.887458 5.555961 5.915100 16 H 4.616549 3.887452 1.084009 2.486122 4.779106 17 S 3.902901 2.367981 2.368007 4.401521 5.687851 18 O 3.953318 3.214769 3.214399 4.447523 5.358625 19 O 5.127625 3.102596 3.102593 5.512376 7.033992 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561164 3.696782 0.000000 14 H 6.025753 4.960337 2.184704 0.000000 15 H 4.779138 2.486159 1.796583 3.741791 0.000000 16 H 5.915113 5.556027 3.741699 1.796571 4.931087 17 S 5.687828 4.401494 2.479313 2.479387 2.969006 18 O 5.358779 4.447959 3.678172 3.677963 3.605109 19 O 7.033981 5.512370 2.737424 2.737460 3.575461 16 17 18 19 16 H 0.000000 17 S 2.969009 0.000000 18 O 3.604457 1.423934 0.000000 19 O 3.575465 1.425719 2.567559 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 -0.656114 0.730035 -0.645118 2 6 0 -0.656064 -0.729784 -0.645316 3 6 0 -1.801660 -1.413559 -0.058971 4 6 0 -2.852894 -0.724074 0.446302 5 6 0 -2.852923 0.723906 0.446532 6 6 0 -1.801727 1.413587 -0.058550 7 6 0 0.485081 1.413343 -0.990572 8 6 0 0.485190 -1.413061 -0.990915 9 1 0 -1.783888 -2.503306 -0.059282 10 1 0 -3.719650 -1.231992 0.868010 11 1 0 -3.719686 1.231657 0.868426 12 1 0 -1.783992 2.503334 -0.058533 13 1 0 1.177447 1.092553 -1.763167 14 1 0 1.177548 -1.092151 -1.763439 15 1 0 0.601469 2.465666 -0.757921 16 1 0 0.601610 -2.465421 -0.758404 17 16 0 1.810824 0.000049 0.370436 18 8 0 1.422102 -0.000576 1.740283 19 8 0 3.125726 0.000141 -0.180660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053327 0.7010950 0.6546114 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239874980765 1.379566237753 -1.219096961129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239782027367 -1.379092364264 -1.219469862014 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 -3.404644231309 -2.671238608489 -0.111439407899 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 -5.391188362897 -1.368301849533 0.843388882710 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 -5.391243428568 1.367984967458 0.843823714494 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 -3.404769923278 2.671292170469 -0.110642918857 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 0.916670642318 2.670830427344 -1.871910088978 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 0.916876918652 -2.670297659376 -1.872557859069 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 -3.371059421344 -4.730562166121 -0.112027621177 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 -7.029120290527 -2.328128247039 1.640301429971 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 -7.029187610039 2.327495301326 1.641088029173 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 -3.371256484129 4.730615587193 -0.110611339493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225051478012 2.064626012742 -3.331903346167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225243911167 -2.063866583599 -3.332416543893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.136611630051 4.659434113399 -1.432262337289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.136877376012 -4.658969795393 -1.433176699536 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 S17 Shell 17 SPD 6 bf 41 - 49 3.421960922031 0.000091886735 0.700021869020 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 O18 Shell 18 SP 6 bf 50 - 53 2.687382627804 -0.001087917786 3.288658350875 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 O19 Shell 19 SP 6 bf 54 - 57 5.906766999394 0.000266125480 -0.341397659805 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7106036276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\cheletropic_TS_opt_fre_sem.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) = 0.400174578544E-02 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 1.0001 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=3.33D-01 Max=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41307 -0.05954 -0.25035 0.30063 2 1PX 0.02543 -0.02945 0.00344 -0.18558 -0.00031 3 1PY -0.01004 -0.06034 0.00579 0.02701 0.20441 4 1PZ 0.00349 0.03333 0.00417 0.06584 0.01902 5 2 C 1S 0.06066 0.41302 -0.05952 -0.25018 -0.30082 6 1PX 0.02543 -0.02947 0.00346 -0.18554 0.00023 7 1PY 0.01004 0.06036 -0.00581 -0.02714 0.20438 8 1PZ 0.00350 0.03335 0.00417 0.06582 -0.01894 9 3 C 1S 0.01806 0.32673 -0.04894 0.17471 -0.38233 10 1PX 0.00965 0.01726 0.00023 -0.15218 -0.03738 11 1PY 0.00713 0.11651 -0.01662 0.06353 -0.00331 12 1PZ -0.00276 -0.00813 0.00171 0.06942 0.01757 13 4 C 1S 0.00847 0.29618 -0.04776 0.38780 -0.17272 14 1PX 0.00569 0.09897 -0.01415 0.03798 -0.07633 15 1PY 0.00162 0.04479 -0.00722 0.06443 0.11991 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 0.03668 17 5 C 1S 0.00847 0.29618 -0.04776 0.38775 0.17288 18 1PX 0.00569 0.09898 -0.01415 0.03796 0.07633 19 1PY -0.00161 -0.04476 0.00722 -0.06445 0.11990 20 1PZ -0.00227 -0.04783 0.00737 -0.01981 -0.03665 21 6 C 1S 0.01806 0.32676 -0.04895 0.17457 0.38236 22 1PX 0.00965 0.01728 0.00022 -0.15221 0.03729 23 1PY -0.00713 -0.11650 0.01662 -0.06356 -0.00332 24 1PZ -0.00276 -0.00817 0.00172 0.06942 -0.01753 25 7 C 1S 0.06748 0.19940 -0.05041 -0.31651 0.30263 26 1PX 0.00850 -0.08854 -0.00023 0.05480 -0.09977 27 1PY -0.02723 -0.06520 0.01342 0.07968 0.00187 28 1PZ 0.01847 0.02933 0.00668 -0.00869 0.03427 29 8 C 1S 0.06749 0.19933 -0.05036 -0.31629 -0.30280 30 1PX 0.00851 -0.08852 -0.00023 0.05475 0.09980 31 1PY 0.02723 0.06518 -0.01342 -0.07967 0.00182 32 1PZ 0.01849 0.02934 0.00668 -0.00869 -0.03427 33 9 H 1S 0.00608 0.09960 -0.01536 0.04588 -0.17473 34 10 H 1S 0.00150 0.08381 -0.01415 0.14413 -0.06971 35 11 H 1S 0.00150 0.08382 -0.01415 0.14411 0.06977 36 12 H 1S 0.00608 0.09961 -0.01537 0.04581 0.17474 37 13 H 1S 0.03844 0.06966 -0.03631 -0.14309 0.09380 38 14 H 1S 0.03844 0.06964 -0.03629 -0.14301 -0.09389 39 15 H 1S 0.02308 0.06508 -0.01686 -0.10633 0.14075 40 16 H 1S 0.02308 0.06506 -0.01684 -0.10624 -0.14080 41 17 S 1S 0.63389 -0.02777 -0.00744 -0.02251 0.00000 42 1PX 0.15144 -0.12071 -0.30231 0.09627 0.00002 43 1PY -0.00010 0.00000 -0.00014 -0.00003 0.04854 44 1PZ 0.14319 0.00134 0.36669 0.07496 0.00004 45 1D 0 0.04155 0.00556 0.07700 0.00422 0.00000 46 1D+1 -0.07305 0.01519 0.00933 -0.01605 -0.00001 47 1D-1 -0.00005 0.00000 -0.00004 0.00000 -0.00366 48 1D+2 0.05203 -0.01258 -0.04377 0.00717 0.00000 49 1D-2 0.00002 0.00000 0.00001 0.00001 -0.00448 50 18 O 1S 0.44564 0.02129 0.58786 0.06686 0.00005 51 1PX 0.09691 -0.01912 0.02872 0.02636 0.00001 52 1PY 0.00011 0.00000 0.00009 0.00000 0.01148 53 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 54 19 O 1S 0.42850 -0.15825 -0.57018 0.08785 0.00001 55 1PX -0.22782 0.04860 0.17944 -0.00867 0.00000 56 1PY -0.00003 0.00001 0.00000 -0.00001 0.01147 57 1PZ 0.12377 -0.03187 -0.04360 0.03046 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13115 -0.19807 -0.20638 0.21135 -0.02950 2 1PX -0.15858 0.21369 -0.04185 -0.13356 -0.03358 3 1PY -0.08668 0.07075 0.31044 0.12603 -0.04753 4 1PZ 0.05865 -0.08260 0.03369 0.06275 0.05928 5 2 C 1S 0.13124 -0.19804 -0.20640 -0.21132 -0.02959 6 1PX 0.15857 0.21371 -0.04183 0.13357 -0.03352 7 1PY -0.08665 -0.07073 -0.31043 0.12605 0.04756 8 1PZ -0.05865 -0.08261 0.03360 -0.06274 0.05926 9 3 C 1S -0.28199 -0.18682 0.29078 -0.12660 0.03960 10 1PX 0.16706 -0.14966 -0.01808 -0.26165 -0.01092 11 1PY -0.01297 -0.01756 -0.19786 0.01171 0.01228 12 1PZ -0.07694 0.07984 0.01352 0.13103 0.01559 13 4 C 1S -0.28042 0.29486 -0.10218 0.24445 -0.03379 14 1PX -0.06407 -0.15314 0.10914 -0.06759 0.05675 15 1PY 0.18571 0.11616 -0.20262 -0.15083 -0.03128 16 1PZ 0.03186 0.07640 -0.05058 0.03384 -0.02281 17 5 C 1S 0.28033 0.29491 -0.10222 -0.24442 -0.03389 18 1PX 0.06409 -0.15313 0.10914 0.06755 0.05678 19 1PY 0.18575 -0.11616 0.20262 -0.15086 0.03122 20 1PZ -0.03181 0.07636 -0.05052 -0.03387 -0.02282 21 6 C 1S 0.28203 -0.18679 0.29079 0.12655 0.03966 22 1PX -0.16700 -0.14970 -0.01805 0.26166 -0.01081 23 1PY -0.01300 0.01752 0.19786 0.01175 -0.01228 24 1PZ 0.07692 0.07986 0.01356 -0.13104 0.01553 25 7 C 1S -0.35977 0.28077 0.16836 -0.24337 -0.08837 26 1PX 0.03076 0.10641 0.06143 -0.20058 0.06992 27 1PY -0.00316 0.01005 0.17415 -0.06883 -0.05501 28 1PZ -0.00223 -0.04934 -0.01179 0.08761 0.04783 29 8 C 1S 0.35980 0.28082 0.16838 0.24342 -0.08828 30 1PX -0.03078 0.10640 0.06143 0.20054 0.06998 31 1PY -0.00314 -0.01003 -0.17411 -0.06881 0.05497 32 1PZ 0.00223 -0.04933 -0.01184 -0.08763 0.04780 33 9 H 1S -0.11675 -0.07304 0.24977 -0.06686 0.00922 34 10 H 1S -0.13799 0.18815 -0.05354 0.19402 -0.03994 35 11 H 1S 0.13794 0.18817 -0.05356 -0.19399 -0.04002 36 12 H 1S 0.11676 -0.07303 0.24978 0.06683 0.00925 37 13 H 1S -0.14827 0.19271 0.08303 -0.20663 -0.02092 38 14 H 1S 0.14830 0.19273 0.08305 0.20665 -0.02085 39 15 H 1S -0.16441 0.13489 0.18089 -0.15848 -0.06273 40 16 H 1S 0.16442 0.13491 0.18088 0.15850 -0.06267 41 17 S 1S -0.00001 0.09480 0.00699 -0.00011 0.50448 42 1PX 0.00000 -0.08009 0.00408 0.00002 -0.06771 43 1PY -0.06997 0.00001 0.00000 -0.09163 0.00003 44 1PZ -0.00003 -0.07203 -0.00409 -0.00001 -0.05751 45 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 46 1D+1 0.00000 0.01224 0.00061 0.00000 0.00939 47 1D-1 0.00591 0.00000 0.00000 0.00685 0.00001 48 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 49 1D-2 0.00545 0.00000 0.00000 0.00141 0.00000 50 18 O 1S -0.00003 -0.06139 0.00522 0.00008 -0.49784 51 1PX 0.00000 -0.01718 0.00462 -0.00001 0.05771 52 1PY -0.01825 0.00000 0.00000 -0.03524 0.00013 53 1PZ 0.00000 -0.02297 0.00206 0.00004 -0.28198 54 19 O 1S 0.00000 -0.12086 -0.02814 0.00010 -0.49636 55 1PX 0.00000 -0.02793 -0.00614 0.00005 -0.26850 56 1PY -0.02048 0.00000 0.00000 -0.04506 -0.00002 57 1PZ -0.00001 -0.02671 -0.00337 -0.00003 0.09325 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S -0.09118 -0.03619 -0.20622 0.06033 0.03525 2 1PX -0.15953 0.11666 -0.15308 -0.21487 -0.01667 3 1PY -0.08587 -0.24196 -0.08108 -0.06327 -0.00550 4 1PZ 0.04432 -0.09977 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19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66815 52 1PY 0.00000 1.63618 53 1PZ 0.00000 0.00000 1.46477 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51520 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.64442 57 1PZ 0.00000 1.63908 Gross orbital populations: 1 1 1 C 1S 1.08972 2 1PX 0.94270 3 1PY 0.95307 4 1PZ 0.96337 5 2 C 1S 1.08974 6 1PX 0.94267 7 1PY 0.95304 8 1PZ 0.96330 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00486 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99098 16 1PZ 0.99165 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99169 21 6 C 1S 1.11069 22 1PX 0.98470 23 1PY 1.07192 24 1PZ 1.00484 25 7 C 1S 1.13337 26 1PX 1.05871 27 1PY 1.13170 28 1PZ 1.08880 29 8 C 1S 1.13338 30 1PX 1.05873 31 1PY 1.13174 32 1PZ 1.08884 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.82429 38 14 H 1S 0.82430 39 15 H 1S 0.83412 40 16 H 1S 0.83411 41 17 S 1S 1.80175 42 1PX 0.81612 43 1PY 0.75528 44 1PZ 0.80750 45 1D 0 0.10738 46 1D+1 0.20228 47 1D-1 0.05507 48 1D+2 0.06768 49 1D-2 0.04650 50 18 O 1S 1.87481 51 1PX 1.66815 52 1PY 1.63618 53 1PZ 1.46477 54 19 O 1S 1.87419 55 1PX 1.51520 56 1PY 1.64442 57 1PZ 1.63908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948856 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412593 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412689 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844518 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.824291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824295 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834112 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659547 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643916 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672890 Mulliken charges: 1 1 C 0.051144 2 C 0.051257 3 C -0.172188 4 C -0.125500 5 C -0.125533 6 C -0.172149 7 C -0.412593 8 C -0.412689 9 H 0.155489 10 H 0.150226 11 H 0.150228 12 H 0.155482 13 H 0.175709 14 H 0.175705 15 H 0.165878 16 H 0.165888 17 S 1.340453 18 O -0.643916 19 O -0.672890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051144 2 C 0.051257 3 C -0.016698 4 C 0.024726 5 C 0.024696 6 C -0.016667 7 C -0.071006 8 C -0.071096 17 S 1.340453 18 O -0.643916 19 O -0.672890 APT charges: 1 1 C -0.082165 2 C -0.081876 3 C -0.166496 4 C -0.161507 5 C -0.161637 6 C -0.166397 7 C -0.264454 8 C -0.264771 9 H 0.179005 10 H 0.190464 11 H 0.190467 12 H 0.179001 13 H 0.123243 14 H 0.123273 15 H 0.220266 16 H 0.220280 17 S 1.671633 18 O -0.792468 19 O -0.955880 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082165 2 C -0.081876 3 C 0.012509 4 C 0.028957 5 C 0.028830 6 C 0.012604 7 C 0.079055 8 C 0.078782 17 S 1.671633 18 O -0.792468 19 O -0.955880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= 0.0016 Z= -1.9526 Tot= 3.7680 N-N= 3.377106036276D+02 E-N=-6.035200594239D+02 KE=-3.434123748053D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179095 -0.911277 2 O -1.109522 -1.101036 3 O -1.091789 -0.871256 4 O -1.031674 -1.024893 5 O -0.997331 -1.002864 6 O -0.910144 -0.910249 7 O -0.858973 -0.859476 8 O -0.782184 -0.777061 9 O -0.736734 -0.735603 10 O -0.731253 -0.607865 11 O -0.640870 -0.624417 12 O -0.619888 -0.575834 13 O -0.601198 -0.606865 14 O -0.554958 -0.472074 15 O -0.552545 -0.403011 16 O -0.541596 -0.426796 17 O -0.537174 -0.519988 18 O -0.532719 -0.426766 19 O -0.521926 -0.533831 20 O -0.512257 -0.481289 21 O -0.481916 -0.442146 22 O -0.466791 -0.448288 23 O -0.443620 -0.438849 24 O -0.435143 -0.269251 25 O -0.431659 -0.268668 26 O -0.415217 -0.381816 27 O -0.398899 -0.404877 28 O -0.329453 -0.289521 29 O -0.329427 -0.354751 30 V -0.054842 -0.293505 31 V -0.015586 -0.176838 32 V 0.016248 -0.263525 33 V 0.027783 -0.230581 34 V 0.046745 -0.097461 35 V 0.082053 -0.238586 36 V 0.102038 -0.037337 37 V 0.130771 -0.214230 38 V 0.134065 -0.206932 39 V 0.148561 -0.229269 40 V 0.159656 -0.195998 41 V 0.169936 -0.217927 42 V 0.175799 -0.197584 43 V 0.183567 -0.207579 44 V 0.196616 -0.235349 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204242 -0.244153 48 V 0.208172 -0.268419 49 V 0.213879 -0.230416 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224932 53 V 0.289530 -0.077380 54 V 0.292935 -0.123733 55 V 0.301223 -0.085603 56 V 0.302107 -0.106763 57 V 0.337417 -0.036233 Total kinetic energy from orbitals=-3.434123748053D+01 Exact polarizability: 160.789 0.002 107.374 -19.751 0.000 61.764 Approx polarizability: 131.070 0.005 83.337 -27.274 -0.003 56.608 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 --- -486.7463 -2.0239 -1.0506 -0.1806 -0.0181 0.8858 Low frequencies --- 1.3916 73.6317 77.7261 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2237932 77.6703364 29.4597275 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 -- -486.7463 73.6317 77.7261 Red. masses -- 5.9712 7.6308 6.2038 Frc consts -- 0.8335 0.0244 0.0221 IR Inten -- 10.2135 3.4702 1.5992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.06 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.08 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 16 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 19 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 4 5 6 A A A Frequencies -- 97.9819 149.9381 165.3613 Red. masses -- 6.5301 10.1513 4.0957 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4823 4.9923 16.4817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 0.05 0.10 0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 0.15 0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 0.08 -0.08 0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 -0.08 -0.08 -0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 -0.15 0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 -0.09 0.18 0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 0.09 0.18 -0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 0.28 0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 0.16 -0.14 0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 -0.16 -0.14 -0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 -0.28 0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 -0.01 0.22 0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 0.01 0.22 -0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 1 -0.17 0.18 0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 16 1 0.17 0.18 -0.07 0.06 0.00 -0.03 0.14 0.08 0.40 17 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 18 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6229 241.4491 287.6721 Red. masses -- 5.2896 13.2233 3.8461 Frc consts -- 0.1615 0.4542 0.1875 IR Inten -- 5.2476 83.8584 24.9287 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 -0.04 0.11 -0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 0.04 0.11 0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 0.06 0.04 -0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 -0.06 0.04 0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 0.15 0.15 0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.38 0.09 0.04 -0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 0.04 0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 15 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 16 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.2191 410.2187 442.5067 Red. masses -- 3.6333 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4960 0.5062 0.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.07 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 16 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 17 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2675 486.3403 558.3669 Red. masses -- 2.9832 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1062 0.3612 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 0.00 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2375 729.4344 741.3231 Red. masses -- 3.1356 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0285 3.3472 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.31 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 0.28 0.17 0.34 15 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 16 1 -0.02 0.06 0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0146 820.6284 859.5511 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9850 2.3840 6.3410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 15 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 16 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3083 944.5330 955.8808 Red. masses -- 1.4649 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1305 5.6573 7.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.04 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.12 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.02 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.03 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.02 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 15 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 16 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6630 976.2034 985.6463 Red. masses -- 1.6689 2.9036 1.6946 Frc consts -- 0.8999 1.6303 0.9700 IR Inten -- 21.3493 194.9063 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 0.02 -0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 0.02 0.01 0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 0.19 0.01 0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 0.19 -0.01 0.30 0.15 0.01 0.33 13 1 -0.03 0.22 -0.16 0.25 0.06 0.17 0.02 0.07 -0.03 14 1 -0.04 -0.21 -0.16 0.25 -0.06 0.17 -0.02 0.07 0.03 15 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 -0.06 0.00 0.02 16 1 -0.18 -0.05 -0.08 0.02 0.15 0.39 0.06 0.00 -0.02 17 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1299 1049.1255 1103.5224 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3947 2.1927 3.3082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 0.32 0.22 0.38 0.05 -0.03 0.02 15 1 -0.25 0.14 -0.35 -0.29 0.11 -0.31 -0.04 -0.01 0.03 16 1 -0.25 -0.15 -0.36 0.29 0.11 0.31 -0.04 0.01 0.03 17 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0166 1193.3626 1223.1877 Red. masses -- 1.3488 1.0583 17.7465 Frc consts -- 1.0786 0.8880 15.6441 IR Inten -- 11.2420 1.5596 220.8527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 16 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8156 1304.7026 1314.1161 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4147 56.0335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 15 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 16 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7703 1381.9495 1449.3536 Red. masses -- 2.0055 1.9510 6.6483 Frc consts -- 2.1687 2.1953 8.2282 IR Inten -- 0.1102 1.9086 28.8952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 16 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3985 1640.6033 1652.0062 Red. masses -- 7.0138 9.5786 9.8628 Frc consts -- 9.7039 15.1900 15.8589 IR Inten -- 73.3835 3.5653 2.3322 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.07 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 0.00 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.30 -0.19 0.11 0.13 0.08 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 16 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 17 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2875 2698.7240 2702.1271 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4871 17.2303 90.0598 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.43 -0.38 0.14 0.41 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 15 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 16 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0359 2748.4197 2753.7107 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4810 53.1417 58.9234 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 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0138 2761.6567 2770.5876 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.1176 249.3891 21.1359 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 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 1 0.07 0.55 0.12 0.03 0.23 0.05 0.06 0.52 0.12 16 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.970942574.175152756.96593 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 0.00005 Z 0.02125 -0.00005 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00533 0.70109 0.65461 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55398 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.83 140.97 215.73 237.92 (Kelvin) 327.50 347.39 413.90 526.91 590.21 636.67 646.39 699.73 803.36 1018.99 1049.49 1066.60 1169.75 1180.70 1236.70 1286.71 1358.97 1375.30 1376.42 1404.54 1418.12 1474.93 1509.46 1587.72 1676.20 1716.98 1759.89 1825.54 1877.17 1890.72 1949.21 1988.31 2085.29 2204.78 2360.46 2376.87 2488.06 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188575D-43 -43.724516 -100.679419 Total V=0 0.613620D+17 16.787899 38.655567 Vib (Bot) 0.243486D-57 -57.613526 -132.660045 Vib (Bot) 1 0.279959D+01 0.447095 1.029474 Vib (Bot) 2 0.265053D+01 0.423332 0.974758 Vib (Bot) 3 0.209536D+01 0.321258 0.739724 Vib (Bot) 4 0.135238D+01 0.131097 0.301863 Vib (Bot) 5 0.122052D+01 0.086546 0.199279 Vib (Bot) 6 0.866179D+00 -0.062392 -0.143663 Vib (Bot) 7 0.811563D+00 -0.090678 -0.208794 Vib (Bot) 8 0.665603D+00 -0.176785 -0.407063 Vib (Bot) 9 0.498410D+00 -0.302413 -0.696332 Vib (Bot) 10 0.431217D+00 -0.365304 -0.841144 Vib (Bot) 11 0.389883D+00 -0.409066 -0.941909 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962515 Vib (Bot) 13 0.342013D+00 -0.465957 -1.072907 Vib (Bot) 14 0.278794D+00 -0.554716 -1.277281 Vib (V=0) 0.792301D+03 2.898890 6.674941 Vib (V=0) 1 0.334389D+01 0.524252 1.207135 Vib (V=0) 2 0.319727D+01 0.504780 1.162299 Vib (V=0) 3 0.265419D+01 0.423931 0.976138 Vib (V=0) 4 0.194185D+01 0.288215 0.663639 Vib (V=0) 5 0.181897D+01 0.259825 0.598269 Vib (V=0) 6 0.150013D+01 0.176130 0.405554 Vib (V=0) 7 0.145322D+01 0.162332 0.373784 Vib (V=0) 8 0.133248D+01 0.124661 0.287044 Vib (V=0) 9 0.120598D+01 0.081341 0.187295 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110578D+01 0.043670 0.100554 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904681D+06 5.956495 13.715338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021867 -0.000015562 0.000004278 2 6 0.000025313 -0.000037527 -0.000006333 3 6 0.000000477 -0.000002342 -0.000000140 4 6 -0.000001961 -0.000000809 0.000002753 5 6 -0.000001317 0.000000644 0.000002306 6 6 -0.000000739 0.000003373 -0.000000041 7 6 0.000032580 0.000024869 -0.000009631 8 6 -0.000024783 0.000020273 0.000012824 9 1 -0.000000141 0.000000009 0.000000063 10 1 -0.000000108 -0.000000393 -0.000000504 11 1 -0.000000312 0.000000468 -0.000000995 12 1 -0.000000515 0.000000093 -0.000000051 13 1 -0.000001642 -0.000000085 0.000002726 14 1 0.000000149 0.000004698 0.000000374 15 1 0.000003149 0.000004459 0.000000775 16 1 -0.000002963 0.000002826 -0.000002182 17 16 -0.000002482 -0.000013381 -0.000005576 18 8 -0.000002007 0.000005768 -0.000001524 19 8 -0.000000831 0.000002616 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037527 RMS 0.000010411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034972 RMS 0.000005457 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 --- -0.04198 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31692 0.35718 0.39205 0.42879 Eigenvalues --- 0.49758 0.52288 0.57015 0.60772 0.63732 Eigenvalues --- 0.70470 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.56796 -0.56795 -0.24224 0.24222 -0.19985 D12 A31 A29 A23 R5 1 0.19984 0.12037 0.10382 0.10382 0.09793 Angle between quadratic step and forces= 74.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011693 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75866 0.00001 0.00000 0.00004 0.00004 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59696 0.00003 0.00000 0.00007 0.00007 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59710 -0.00003 0.00000 -0.00007 -0.00007 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R15 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R16 2.05202 0.00000 0.00000 0.00002 0.00002 2.05203 R17 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R18 4.47488 0.00000 0.00000 -0.00005 -0.00005 4.47484 R19 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09112 0.00000 0.00000 0.00003 0.00003 2.09115 A3 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09120 0.00000 0.00000 -0.00006 -0.00006 2.09115 A6 2.11846 0.00000 0.00000 0.00005 0.00005 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16691 0.00000 0.00000 -0.00001 -0.00001 2.16689 A20 2.11519 0.00001 0.00000 0.00002 0.00002 2.11521 A21 1.59448 -0.00001 0.00000 -0.00007 -0.00007 1.59440 A22 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A23 1.44612 0.00000 0.00000 0.00002 0.00002 1.44614 A24 1.97787 0.00000 0.00000 0.00001 0.00001 1.97789 A25 2.16693 0.00000 0.00000 -0.00003 -0.00003 2.16689 A26 2.11519 -0.00001 0.00000 0.00001 0.00001 2.11521 A27 1.59442 0.00001 0.00000 -0.00001 -0.00001 1.59440 A28 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.44618 0.00000 0.00000 -0.00003 -0.00003 1.44614 A30 1.97784 0.00000 0.00000 0.00005 0.00005 1.97789 A31 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A32 1.98269 0.00000 0.00000 -0.00028 -0.00028 1.98242 A33 1.86935 -0.00001 0.00000 0.00005 0.00005 1.86940 A34 1.98228 0.00000 0.00000 0.00013 0.00013 1.98242 A35 1.86933 0.00000 0.00000 0.00008 0.00008 1.86940 A36 2.24417 0.00000 0.00000 0.00001 0.00001 2.24419 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -2.96241 0.00000 0.00000 -0.00003 -0.00003 -2.96244 D3 2.96249 0.00000 0.00000 -0.00004 -0.00004 2.96244 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.02540 0.00000 0.00000 0.00005 0.00005 -0.02534 D6 3.13336 0.00000 0.00000 0.00004 0.00004 3.13341 D7 -2.98489 0.00000 0.00000 0.00005 0.00005 -2.98483 D8 0.17387 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64294 0.00000 0.00000 -0.00003 -0.00003 0.64290 D10 -2.86159 0.00000 0.00000 0.00001 0.00001 -2.86157 D11 -0.79321 0.00000 0.00000 -0.00002 -0.00002 -0.79322 D12 -2.68404 0.00000 0.00000 -0.00004 -0.00004 -2.68408 D13 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D14 2.16300 0.00000 0.00000 -0.00002 -0.00002 2.16298 D15 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D16 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17390 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 -0.64302 0.00000 0.00000 0.00011 0.00011 -0.64290 D20 2.86145 0.00000 0.00000 0.00012 0.00012 2.86157 D21 0.79315 0.00000 0.00000 0.00007 0.00007 0.79322 D22 2.68395 0.00000 0.00000 0.00013 0.00013 2.68408 D23 -0.09477 0.00000 0.00000 0.00014 0.00014 -0.09463 D24 -2.16306 0.00000 0.00000 0.00009 0.00009 -2.16298 D25 -0.02604 0.00000 0.00000 0.00004 0.00004 -0.02600 D26 3.12066 0.00000 0.00000 0.00001 0.00001 3.12068 D27 3.13346 0.00000 0.00000 0.00003 0.00003 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.13664 0.00000 0.00000 -0.00005 -0.00005 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D33 0.02602 0.00000 0.00000 -0.00002 -0.00002 0.02600 D34 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D36 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D37 0.87971 -0.00001 0.00000 0.00003 0.00003 0.87973 D38 -1.02159 -0.00001 0.00000 -0.00017 -0.00017 -1.02176 D39 2.68142 0.00000 0.00000 0.00009 0.00009 2.68151 D40 -1.28912 0.00000 0.00000 0.00003 0.00003 -1.28909 D41 3.09278 0.00000 0.00000 -0.00016 -0.00016 3.09261 D42 0.51260 0.00000 0.00000 0.00010 0.00010 0.51270 D43 3.06232 0.00000 0.00000 0.00001 0.00001 3.06233 D44 1.16103 0.00000 0.00000 -0.00018 -0.00018 1.16084 D45 -1.41915 0.00000 0.00000 0.00008 0.00008 -1.41907 D46 -0.87963 -0.00001 0.00000 -0.00010 -0.00010 -0.87973 D47 1.02218 -0.00001 0.00000 -0.00043 -0.00043 1.02176 D48 -2.68138 0.00000 0.00000 -0.00013 -0.00013 -2.68151 D49 1.28921 -0.00001 0.00000 -0.00013 -0.00013 1.28909 D50 -3.09216 0.00000 0.00000 -0.00045 -0.00045 -3.09261 D51 -0.51254 0.00000 0.00000 -0.00016 -0.00016 -0.51270 D52 -3.06221 0.00000 0.00000 -0.00012 -0.00012 -3.06233 D53 -1.16039 0.00000 0.00000 -0.00045 -0.00045 -1.16084 D54 1.41923 0.00000 0.00000 -0.00016 -0.00016 1.41907 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-8.031140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.978 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8122 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3831 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8172 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3788 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5938 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4379 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1547 -DE/DX = 0.0 ! ! A20 A(1,7,15) 121.1915 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3567 -DE/DX = 0.0 ! ! A22 A(13,7,15) 111.7787 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8566 -DE/DX = 0.0 ! ! A24 A(15,7,17) 113.3238 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1557 -DE/DX = 0.0 ! ! A26 A(2,8,16) 121.1917 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3533 -DE/DX = 0.0 ! ! A28 A(14,8,16) 111.7785 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8598 -DE/DX = 0.0 ! ! A30 A(16,8,17) 113.3219 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2811 -DE/DX = 0.0 ! ! A32 A(7,17,18) 113.5999 -DE/DX = 0.0 ! ! A33 A(7,17,19) 107.1061 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5764 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.1046 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7338 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7379 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4552 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5284 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0213 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9623 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8376 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -163.9568 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4474 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7844 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 5.4213 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9306 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4526 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5312 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0199 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9639 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8422 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.9489 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4442 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7792 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.4297 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9344 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4921 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8009 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.534 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7163 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0017 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4911 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5348 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1719 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4034 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -58.5326 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 153.6341 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8609 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 177.2031 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 29.3698 -DE/DX = 0.0 ! ! D43 D(15,7,17,8) 175.4581 -DE/DX = 0.0 ! ! D44 D(15,7,17,18) 66.522 -DE/DX = 0.0 ! ! D45 D(15,7,17,19) -81.3113 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.3992 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 58.5668 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -153.6317 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8664 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -177.1677 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -29.3662 -DE/DX = 0.0 ! ! D52 D(16,8,17,7) -175.4515 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -66.4856 -DE/DX = 0.0 ! ! 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 18:01:12 2016.