Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10068. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.58303 -2.80059 0.04145 C 0.37787 -3.50095 0.04141 C -0.83349 -2.8038 0.04142 C -0.83349 -1.39932 0.04147 C 0.37787 -0.70216 0.04151 C 1.58303 -1.40253 0.0415 H 2.52337 -3.3445 0.04145 H 0.37858 -4.5879 0.04138 H 0.37858 0.38478 0.04155 H 2.52337 -0.85861 0.04154 C -2.18477 -0.7317 0.04147 H -2.37703 -0.12953 -0.85168 H -2.37703 -0.12952 0.93461 S -3.94448 -2.15103 0.04148 O -4.67215 -2.15099 -1.23682 O -4.67206 -2.15107 1.31984 C -2.18477 -3.47142 0.04138 H -2.37703 -4.07354 -0.8518 H -2.37703 -4.07364 0.9345 Add virtual bond connecting atoms C11 and S14 Dist= 4.27D+00. Add virtual bond connecting atoms C17 and S14 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3981 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3976 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4045 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.5072 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3976 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5072 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3939 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.2608 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4709 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.4709 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.2 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0942 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1625 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7913 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0462 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9164 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1253 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9583 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9211 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 123.7866 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 116.2923 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9211 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 116.2923 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 123.7866 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9164 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9583 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1253 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1625 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0462 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.7913 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 113.6593 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 113.6595 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 114.819 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4224 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 102.0486 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 102.048 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 112.6463 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 112.6461 calculate D2E/DX2 analytically ! ! A27 A(11,14,17) 75.7711 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 120.7032 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 113.3083 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 113.3079 calculate D2E/DX2 analytically ! ! A31 A(3,17,14) 116.8252 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 113.6595 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 113.6592 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 100.9389 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 100.9378 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 109.4223 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -179.9999 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9997 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,11) -0.0004 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,14) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -63.02 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 63.0171 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,14) -0.0022 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 116.9801 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -116.9827 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9999 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.9996 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 0.0003 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -116.9789 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 116.9837 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,14) 0.0027 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 63.0208 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -63.0165 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,14) -179.9975 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,15) -109.6672 calculate D2E/DX2 analytically ! ! D38 D(4,11,14,16) 109.6611 calculate D2E/DX2 analytically ! ! D39 D(4,11,14,17) -0.0029 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 13.7549 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) -126.9167 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,17) 123.4193 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 126.9108 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) -13.7608 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,17) -123.4248 calculate D2E/DX2 analytically ! ! D46 D(11,14,17,3) 0.0027 calculate D2E/DX2 analytically ! ! D47 D(11,14,17,18) -123.7598 calculate D2E/DX2 analytically ! ! D48 D(11,14,17,19) 123.764 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,3) 108.8639 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -14.8987 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -127.3748 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,3) -108.8583 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) 127.3792 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 14.903 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 1.583035 -2.800586 0.041453 2 6 0 0.377872 -3.500952 0.041413 3 6 0 -0.833489 -2.803795 0.041421 4 6 0 -0.833489 -1.399319 0.041471 5 6 0 0.377872 -0.702162 0.041514 6 6 0 1.583035 -1.402528 0.041504 7 1 0 2.523371 -3.344500 0.041445 8 1 0 0.378578 -4.587895 0.041375 9 1 0 0.378578 0.384781 0.041554 10 1 0 2.523371 -0.858614 0.041536 11 6 0 -2.184772 -0.731698 0.041469 12 1 0 -2.377030 -0.129527 -0.851679 13 1 0 -2.377034 -0.129523 0.934613 14 16 0 -3.944482 -2.151029 0.041483 15 8 0 -4.672153 -2.150987 -1.236825 16 8 0 -4.672058 -2.151071 1.319844 17 6 0 -2.184772 -3.471415 0.041382 18 1 0 -2.377033 -4.073540 -0.851796 19 1 0 -2.377030 -4.073639 0.934495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393890 0.000000 3 C 2.416526 1.397649 0.000000 4 C 2.793410 2.425749 1.404476 0.000000 5 C 2.419876 2.798790 2.425749 1.397649 0.000000 6 C 1.398058 2.419876 2.793410 2.416526 1.393890 7 H 1.086312 2.151196 3.400128 3.879721 3.403692 8 H 2.155270 1.086943 2.156877 3.411176 3.885733 9 H 3.405478 3.885733 3.411176 2.156877 1.086943 10 H 2.157658 3.403692 3.879721 3.400128 2.151196 11 C 4.298449 3.773051 2.473773 1.507211 2.562814 12 H 4.859460 4.444503 3.214320 2.189202 2.952150 13 H 4.859471 4.444530 3.214351 2.189204 2.952126 14 S 5.565552 4.528249 3.178739 3.200523 4.558724 15 O 6.417426 5.381362 4.098221 4.115141 5.407032 16 O 6.417347 5.381297 4.098174 4.115092 5.406964 17 C 3.827059 2.562814 1.507210 2.473772 3.773050 18 H 4.254462 2.952149 2.189205 3.214329 4.444513 19 H 4.254445 2.952127 2.189202 3.214343 4.444520 6 7 8 9 10 6 C 0.000000 7 H 2.157658 0.000000 8 H 3.405478 2.479147 0.000000 9 H 2.155270 4.302055 4.972676 0.000000 10 H 1.086312 2.485886 4.302055 2.479147 0.000000 11 C 3.827059 5.384547 4.630445 2.795941 4.709853 12 H 4.254459 5.928546 5.316763 2.942066 5.034216 13 H 4.254448 5.928558 5.316799 2.942016 5.034196 14 S 5.577966 6.577043 4.962577 5.011904 6.595715 15 O 6.428195 7.404999 5.751713 5.794330 7.421590 16 O 6.428115 7.404916 5.751654 5.794264 7.421504 17 C 4.298449 4.709853 2.795942 4.630444 5.384546 18 H 4.859468 5.034217 2.942058 5.316775 5.928554 19 H 4.859463 5.034194 2.942023 5.316787 5.928549 11 12 13 14 15 11 C 0.000000 12 H 1.094206 0.000000 13 H 1.094205 1.786292 0.000000 14 S 2.260770 2.709449 2.709439 0.000000 15 O 3.136157 3.082568 3.750871 1.470910 0.000000 16 O 3.136153 3.750907 3.082563 1.470909 2.556669 17 C 2.739717 3.464497 3.464544 2.200000 3.092638 18 H 3.464505 3.944013 4.329726 2.636455 3.018615 19 H 3.464539 4.329716 3.944116 2.636438 3.698488 16 17 18 19 16 O 0.000000 17 C 3.092631 0.000000 18 H 3.698520 1.094206 0.000000 19 H 3.018595 1.094206 1.786291 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 3.328363 -0.717274 -0.000015 2 6 0 2.115655 -1.404494 -0.000055 3 6 0 0.911947 -0.694206 -0.000047 4 6 0 0.927219 0.710187 0.000003 5 6 0 2.146089 1.394131 0.000046 6 6 0 3.343565 0.680701 0.000036 7 1 0 4.262729 -1.271381 -0.000023 8 1 0 2.104542 -2.491380 -0.000093 9 1 0 2.158614 2.481002 0.000086 10 1 0 4.289760 1.214358 0.000068 11 6 0 -0.416725 1.392462 0.000001 12 1 0 -0.602423 1.996688 -0.893147 13 1 0 -0.602427 1.996692 0.893145 14 16 0 -2.191764 -0.007650 0.000015 15 8 0 -2.919392 0.000305 -1.278293 16 8 0 -2.919298 0.000220 1.278376 17 6 0 -0.446516 -1.347093 -0.000086 18 1 0 -0.645313 -1.947091 -0.893264 19 1 0 -0.645311 -1.947190 0.893027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4975108 0.5436901 0.4950304 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 328.6049604373 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) = 0.202682943786E-01 A.U. after 21 cycles NFock= 20 Conv=0.52D-08 -V/T= 1.0006 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=1.35D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=5.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.78D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.88D-06 Max=9.24D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.32D-06 Max=3.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 51 RMS=5.71D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.45D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.83D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.06D-09 Max=8.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.16102 -1.10711 -1.07234 -0.99812 -0.97639 Alpha occ. eigenvalues -- -0.88225 -0.86432 -0.78064 -0.74854 -0.73625 Alpha occ. eigenvalues -- -0.63142 -0.58353 -0.57965 -0.57799 -0.55313 Alpha occ. eigenvalues -- -0.54409 -0.53569 -0.53323 -0.52064 -0.51603 Alpha occ. eigenvalues -- -0.47231 -0.45732 -0.44921 -0.44805 -0.44307 Alpha occ. eigenvalues -- -0.41553 -0.36177 -0.34893 -0.34564 Alpha virt. eigenvalues -- -0.06705 0.00445 0.00705 0.00941 0.06902 Alpha virt. eigenvalues -- 0.08593 0.09033 0.13046 0.13790 0.16814 Alpha virt. eigenvalues -- 0.17089 0.17604 0.17837 0.18601 0.19156 Alpha virt. eigenvalues -- 0.19744 0.20195 0.20931 0.21439 0.21886 Alpha virt. eigenvalues -- 0.22055 0.22298 0.22732 0.23347 0.23808 Alpha virt. eigenvalues -- 0.23995 0.25894 0.28147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143074 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174875 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957583 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.951445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.178749 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138863 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852271 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847046 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846248 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852613 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.555255 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834531 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834533 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.107105 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.754823 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.754822 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.550408 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832876 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.832878 Mulliken charges: 1 1 C -0.143074 2 C -0.174875 3 C 0.042417 4 C 0.048555 5 C -0.178749 6 C -0.138863 7 H 0.147729 8 H 0.152954 9 H 0.153752 10 H 0.147387 11 C -0.555255 12 H 0.165469 13 H 0.165467 14 S 1.892895 15 O -0.754823 16 O -0.754822 17 C -0.550408 18 H 0.167124 19 H 0.167122 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004655 2 C -0.021920 3 C 0.042417 4 C 0.048555 5 C -0.024997 6 C 0.008523 11 C -0.224320 14 S 1.892895 15 O -0.754823 16 O -0.754822 17 C -0.216162 APT charges: 1 1 C -0.143074 2 C -0.174875 3 C 0.042417 4 C 0.048555 5 C -0.178749 6 C -0.138863 7 H 0.147729 8 H 0.152954 9 H 0.153752 10 H 0.147387 11 C -0.555255 12 H 0.165469 13 H 0.165467 14 S 1.892895 15 O -0.754823 16 O -0.754822 17 C -0.550408 18 H 0.167124 19 H 0.167122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004655 2 C -0.021920 3 C 0.042417 4 C 0.048555 5 C -0.024997 6 C 0.008523 11 C -0.224320 14 S 1.892895 15 O -0.754823 16 O -0.754822 17 C -0.216162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4345 Y= -0.1705 Z= -0.0001 Tot= 3.4387 N-N= 3.286049604373D+02 E-N=-5.858864818489D+02 KE=-3.399445013830D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.923 1.595 95.537 0.000 0.002 42.793 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 0.002261233 0.001344172 0.000000116 2 6 -0.005726606 -0.005515976 -0.000000151 3 6 -0.036740445 -0.004280733 -0.000000378 4 6 -0.037597623 0.005554963 -0.000000424 5 6 -0.005290480 0.005253753 0.000000204 6 6 0.002232463 -0.001351349 0.000000012 7 1 0.001248534 -0.000566221 -0.000000017 8 1 -0.000084538 -0.001017540 -0.000000056 9 1 -0.000147646 0.001017286 0.000000024 10 1 0.001287331 0.000566585 0.000000031 11 6 -0.033864606 -0.014968604 0.000001793 12 1 0.000258695 -0.005312247 0.002376216 13 1 0.000259333 -0.005311520 -0.002376169 14 16 0.099463539 0.007982679 -0.000003080 15 8 0.023414351 -0.000886558 0.035541791 16 8 0.023411074 -0.000884213 -0.035543180 17 6 -0.038191875 0.011405386 0.000003243 18 1 0.001903314 0.003485491 0.001447337 19 1 0.001903952 0.003484643 -0.001447314 ------------------------------------------------------------------- Cartesian Forces: Max 0.099463539 RMS 0.018541284 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076019473 RMS 0.014283161 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 --- -0.01632 -0.00082 0.00314 0.00842 0.01087 Eigenvalues --- 0.01176 0.01261 0.01317 0.01795 0.02191 Eigenvalues --- 0.02266 0.02710 0.02746 0.02790 0.03013 Eigenvalues --- 0.03099 0.03375 0.03962 0.04120 0.05954 Eigenvalues --- 0.06930 0.07117 0.07316 0.08016 0.09013 Eigenvalues --- 0.10856 0.10974 0.11011 0.13260 0.14095 Eigenvalues --- 0.14989 0.15477 0.15808 0.24826 0.24862 Eigenvalues --- 0.24950 0.25579 0.25853 0.26648 0.26672 Eigenvalues --- 0.27865 0.28307 0.33500 0.33932 0.40387 Eigenvalues --- 0.42338 0.48348 0.52605 0.53134 0.54144 Eigenvalues --- 0.69603 Eigenvectors required to have negative eigenvalues: R15 R18 A27 A23 A24 1 0.71955 0.52708 -0.17160 -0.11950 -0.11950 A35 A34 D30 D27 D28 1 -0.11767 -0.11767 0.10039 0.10039 -0.10038 RFO step: Lambda0=9.309640910D-02 Lambda=-5.54305567D-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)= 0.03611636 RMS(Int)= 0.00212288 Iteration 2 RMS(Cart)= 0.00227572 RMS(Int)= 0.00092648 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00092648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 0.00458 0.00000 0.00004 0.00005 2.63412 R2 2.64195 0.00231 0.00000 0.00005 0.00007 2.64202 R3 2.05283 0.00136 0.00000 0.00104 0.00104 2.05388 R4 2.64117 -0.00028 0.00000 0.00563 0.00562 2.64679 R5 2.05403 0.00102 0.00000 0.00135 0.00135 2.05537 R6 2.65408 0.01371 0.00000 0.00787 0.00810 2.66218 R7 2.84821 -0.03222 0.00000 -0.03643 -0.03637 2.81184 R8 2.64117 -0.00007 0.00000 0.00550 0.00550 2.64667 R9 2.84822 -0.03335 0.00000 -0.04544 -0.04526 2.80295 R10 2.63407 0.00460 0.00000 -0.00002 -0.00001 2.63406 R11 2.05403 0.00102 0.00000 0.00136 0.00136 2.05539 R12 2.05283 0.00140 0.00000 0.00109 0.00109 2.05392 R13 2.06775 -0.00491 0.00000 -0.01567 -0.01567 2.05208 R14 2.06775 -0.00491 0.00000 -0.01608 -0.01608 2.05166 R15 4.27224 -0.07602 0.00000 0.21405 0.21393 4.48617 R16 2.77962 -0.04247 0.00000 -0.03002 -0.03002 2.74959 R17 2.77962 -0.04247 0.00000 -0.03090 -0.03090 2.74871 R18 4.15740 -0.07324 0.00000 0.08362 0.08344 4.24083 R19 2.06775 -0.00343 0.00000 -0.00890 -0.00890 2.05885 R20 2.06775 -0.00343 0.00000 -0.00944 -0.00944 2.05831 A1 2.09723 0.00102 0.00000 -0.00193 -0.00192 2.09531 A2 2.09075 -0.00037 0.00000 0.00124 0.00123 2.09198 A3 2.09520 -0.00065 0.00000 0.00070 0.00069 2.09589 A4 2.09294 -0.00061 0.00000 0.00700 0.00698 2.09992 A5 2.09658 0.00039 0.00000 -0.00233 -0.00232 2.09426 A6 2.09367 0.00022 0.00000 -0.00468 -0.00467 2.08900 A7 2.09302 -0.00032 0.00000 -0.00518 -0.00516 2.08786 A8 2.16048 -0.01043 0.00000 -0.03613 -0.03605 2.12443 A9 2.02968 0.01075 0.00000 0.04131 0.04121 2.07089 A10 2.09302 -0.00053 0.00000 -0.00468 -0.00472 2.08830 A11 2.02968 0.01015 0.00000 0.03166 0.03168 2.06136 A12 2.16048 -0.00962 0.00000 -0.02698 -0.02696 2.13352 A13 2.09294 -0.00057 0.00000 0.00690 0.00690 2.09983 A14 2.09367 0.00013 0.00000 -0.00557 -0.00557 2.08810 A15 2.09658 0.00044 0.00000 -0.00133 -0.00133 2.09525 A16 2.09723 0.00102 0.00000 -0.00211 -0.00209 2.09514 A17 2.09520 -0.00067 0.00000 0.00071 0.00070 2.09590 A18 2.09075 -0.00035 0.00000 0.00140 0.00139 2.09214 A19 1.98373 0.00700 0.00000 0.04615 0.04158 2.02531 A20 1.98373 0.00700 0.00000 0.04679 0.04344 2.02718 A21 2.00397 -0.02879 0.00000 -0.04786 -0.04766 1.95631 A22 1.90978 -0.00143 0.00000 0.05281 0.04799 1.95778 A23 1.78108 0.00812 0.00000 -0.06496 -0.06419 1.71689 A24 1.78107 0.00812 0.00000 -0.05076 -0.04988 1.73119 A25 1.96605 -0.01011 0.00000 -0.01183 -0.01146 1.95459 A26 1.96605 -0.01011 0.00000 -0.00192 -0.00204 1.96400 A27 1.32246 0.03901 0.00000 -0.00800 -0.00918 1.31328 A28 2.10667 0.01023 0.00000 0.03121 0.03106 2.13773 A29 1.97760 -0.01037 0.00000 -0.01882 -0.01839 1.95921 A30 1.97760 -0.01037 0.00000 -0.00840 -0.00846 1.96914 A31 2.03898 -0.03113 0.00000 -0.01712 -0.01751 2.02147 A32 1.98373 0.00620 0.00000 0.02835 0.02663 2.01037 A33 1.98373 0.00620 0.00000 0.02931 0.02846 2.01219 A34 1.76172 0.01061 0.00000 -0.05131 -0.05040 1.71132 A35 1.76170 0.01061 0.00000 -0.03841 -0.03852 1.72318 A36 1.90978 -0.00176 0.00000 0.03696 0.03454 1.94432 D1 0.00000 0.00000 0.00000 0.00269 0.00261 0.00261 D2 -3.14159 0.00000 0.00000 0.00122 0.00125 -3.14034 D3 -3.14159 0.00000 0.00000 0.00240 0.00231 -3.13928 D4 0.00000 0.00000 0.00000 0.00092 0.00096 0.00096 D5 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00010 D6 3.14159 0.00000 0.00000 -0.00029 -0.00026 3.14133 D7 3.14159 0.00000 0.00000 0.00028 0.00019 -3.14140 D8 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 D9 0.00000 0.00000 0.00000 -0.00264 -0.00240 -0.00240 D10 -3.14159 0.00000 0.00000 0.00030 0.00036 -3.14123 D11 3.14159 0.00000 0.00000 -0.00117 -0.00105 3.14054 D12 0.00000 0.00000 0.00000 0.00177 0.00171 0.00172 D13 0.00000 0.00000 0.00000 -0.00006 -0.00029 -0.00029 D14 3.14159 0.00000 0.00000 0.00305 0.00251 -3.13909 D15 3.14159 0.00000 0.00000 -0.00279 -0.00297 3.13862 D16 -0.00001 0.00000 0.00000 0.00032 -0.00017 -0.00017 D17 3.14155 0.00000 0.00000 -0.04137 -0.04223 3.09933 D18 -1.09991 -0.00412 0.00000 -0.10094 -0.10219 -1.20210 D19 1.09986 0.00411 0.00000 0.00006 0.00059 1.10044 D20 -0.00004 0.00000 0.00000 -0.03853 -0.03949 -0.03953 D21 2.04169 -0.00412 0.00000 -0.09810 -0.09945 1.94224 D22 -2.04173 0.00412 0.00000 0.00290 0.00332 -2.03841 D23 0.00000 0.00000 0.00000 0.00273 0.00278 0.00279 D24 -3.14159 0.00000 0.00000 0.00124 0.00118 -3.14041 D25 -3.14159 0.00000 0.00000 -0.00063 -0.00014 3.14146 D26 0.00001 0.00000 0.00000 -0.00211 -0.00174 -0.00173 D27 -2.04167 0.00503 0.00000 0.12268 0.12501 -1.91666 D28 2.04175 -0.00503 0.00000 -0.03071 -0.03243 2.00933 D29 0.00005 0.00000 0.00000 0.03637 0.03650 0.03654 D30 1.09992 0.00503 0.00000 0.12592 0.12789 1.22781 D31 -1.09985 -0.00502 0.00000 -0.02747 -0.02955 -1.12940 D32 -3.14155 0.00000 0.00000 0.03961 0.03937 -3.10218 D33 0.00000 0.00000 0.00000 -0.00269 -0.00260 -0.00260 D34 3.14159 0.00000 0.00000 -0.00242 -0.00244 3.13915 D35 3.14159 0.00000 0.00000 -0.00121 -0.00099 3.14060 D36 0.00000 0.00000 0.00000 -0.00093 -0.00084 -0.00084 D37 -1.91405 -0.00365 0.00000 -0.02018 -0.02005 -1.93410 D38 1.91395 0.00365 0.00000 -0.05385 -0.05391 1.86004 D39 -0.00005 0.00000 0.00000 -0.04210 -0.04173 -0.04178 D40 0.24007 -0.00551 0.00000 -0.03512 -0.03458 0.20548 D41 -2.21511 0.00180 0.00000 -0.06878 -0.06844 -2.28356 D42 2.15407 -0.00186 0.00000 -0.05704 -0.05627 2.09780 D43 2.21501 -0.00180 0.00000 -0.01591 -0.01603 2.19898 D44 -0.24017 0.00551 0.00000 -0.04958 -0.04989 -0.29006 D45 -2.15417 0.00186 0.00000 -0.03783 -0.03772 -2.19189 D46 0.00005 0.00000 0.00000 0.04299 0.04270 0.04275 D47 -2.16002 0.00214 0.00000 0.05494 0.05449 -2.10553 D48 2.16009 -0.00214 0.00000 0.04175 0.04116 2.20125 D49 1.90003 0.00456 0.00000 0.02935 0.02933 1.92937 D50 -0.26003 0.00670 0.00000 0.04130 0.04113 -0.21891 D51 -2.22311 0.00242 0.00000 0.02811 0.02780 -2.19531 D52 -1.89994 -0.00456 0.00000 0.04702 0.04717 -1.85277 D53 2.22319 -0.00242 0.00000 0.05898 0.05896 2.28215 D54 0.26011 -0.00670 0.00000 0.04579 0.04564 0.30574 Item Value Threshold Converged? Maximum Force 0.076019 0.000450 NO RMS Force 0.014283 0.000300 NO Maximum Displacement 0.112681 0.001800 NO RMS Displacement 0.037173 0.001200 NO Predicted change in Energy= 1.324441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576355 -2.804407 0.059090 2 6 0 0.364269 -3.492652 0.046188 3 6 0 -0.847425 -2.790308 0.030190 4 6 0 -0.835851 -1.381592 0.030132 5 6 0 0.386856 -0.698739 0.046416 6 6 0 1.587701 -1.406357 0.059266 7 1 0 2.512284 -3.356863 0.069286 8 1 0 0.356565 -4.580280 0.047243 9 1 0 0.395556 0.388890 0.047487 10 1 0 2.532492 -0.869152 0.069567 11 6 0 -2.138326 -0.672070 0.016224 12 1 0 -2.389014 -0.153676 -0.904448 13 1 0 -2.369896 -0.079683 0.896101 14 16 0 -3.974563 -2.175491 0.077314 15 8 0 -4.708503 -2.190412 -1.178949 16 8 0 -4.639660 -2.190629 1.370817 17 6 0 -2.158916 -3.493048 0.016597 18 1 0 -2.388984 -4.027558 -0.904474 19 1 0 -2.368570 -4.103981 0.893631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393915 0.000000 3 C 2.423993 1.400623 0.000000 4 C 2.800710 2.428399 1.408764 0.000000 5 C 2.418451 2.794004 2.428657 1.400560 0.000000 6 C 1.398096 2.418591 2.801072 2.423854 1.393886 7 H 1.086865 2.152427 3.407368 3.887575 3.403468 8 H 2.154473 1.087656 2.157286 3.413760 3.881660 9 H 3.404639 3.881668 3.413591 2.156680 1.087664 10 H 2.158591 3.403599 3.887959 3.407328 2.152517 11 C 4.283404 3.770883 2.480635 1.483258 2.525503 12 H 4.866100 4.430917 3.194037 2.189413 2.984408 13 H 4.868018 4.454926 3.227260 2.190471 2.950403 14 S 5.586461 4.534461 3.187351 3.237902 4.604750 15 O 6.434996 5.378643 4.090210 4.136847 5.448789 16 O 6.382491 5.337528 4.066686 4.113507 5.407924 17 C 3.798457 2.523358 1.487964 2.491773 3.780213 18 H 4.260101 2.961466 2.186502 3.207312 4.437400 19 H 4.236482 2.925797 2.187498 3.241336 4.461594 6 7 8 9 10 6 C 0.000000 7 H 2.158571 0.000000 8 H 3.404354 2.478781 0.000000 9 H 2.155055 4.302521 4.969323 0.000000 10 H 1.086887 2.487793 4.302049 2.479850 0.000000 11 C 3.797935 5.370205 4.636760 2.747211 4.675278 12 H 4.279278 5.935595 5.295162 2.992388 5.067725 13 H 4.257104 5.937946 5.330058 2.930431 5.033868 14 S 5.615218 6.593548 4.954047 5.067038 6.636892 15 O 6.464527 7.420139 5.733230 5.848792 7.465690 16 O 6.412120 7.362362 5.694255 5.810208 7.408058 17 C 4.288734 4.673481 2.740557 4.647120 5.375587 18 H 4.859374 5.041871 2.957922 5.307062 5.928339 19 H 4.860598 5.006042 2.893025 5.342494 5.929890 11 12 13 14 15 11 C 0.000000 12 H 1.085915 0.000000 13 H 1.085694 1.802170 0.000000 14 S 2.373978 2.750555 2.763653 0.000000 15 O 3.215527 3.098979 3.772280 1.455022 0.000000 16 O 3.224534 3.793602 3.135806 1.454557 2.550696 17 C 2.821053 3.471696 3.531162 2.244152 3.102674 18 H 3.488526 3.873882 4.339142 2.628331 2.971635 19 H 3.549770 4.340323 4.024299 2.639064 3.665054 16 17 18 19 16 O 0.000000 17 C 3.111961 0.000000 18 H 3.690095 1.089497 0.000000 19 H 3.007735 1.089212 1.799844 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 3.317849 -0.744136 0.017973 2 6 0 2.092499 -1.408336 -0.000934 3 6 0 0.894965 -0.682222 -0.021337 4 6 0 0.934305 0.725992 -0.019726 5 6 0 2.170153 1.384587 0.002602 6 6 0 3.356750 0.653417 0.019805 7 1 0 4.242653 -1.314949 0.031561 8 1 0 2.063353 -2.495601 -0.001162 9 1 0 2.200284 2.471831 0.004961 10 1 0 4.311892 1.171878 0.034787 11 6 0 -0.353859 1.461069 -0.038422 12 1 0 -0.590297 1.985284 -0.959567 13 1 0 -0.577509 2.056970 0.841132 14 16 0 -2.219620 -0.005919 0.013041 15 8 0 -2.948274 -0.005031 -1.246384 16 8 0 -2.890473 -0.009319 1.303653 17 6 0 -0.430052 -1.358953 -0.041379 18 1 0 -0.666626 -1.887843 -0.964045 19 1 0 -0.655497 -1.966566 0.834042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4661526 0.5418224 0.4921323 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 328.2515455945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000548 -0.001221 0.002533 Ang= -0.33 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) = 0.333143765635E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0010 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 0.001587488 0.001012688 0.000021852 2 6 -0.003857484 -0.003852483 0.000185977 3 6 -0.026398111 -0.003258748 0.000150219 4 6 -0.026594334 0.003722416 0.000079119 5 6 -0.003509071 0.003770765 0.000185318 6 6 0.001537014 -0.001035357 0.000018705 7 1 0.000909874 -0.000419664 -0.000009206 8 1 -0.000039428 -0.000740505 -0.000013195 9 1 -0.000073372 0.000740978 -0.000008739 10 1 0.000938948 0.000406977 -0.000005812 11 6 -0.038980984 -0.020668664 0.001322479 12 1 0.000835521 -0.003047542 0.001372059 13 1 0.001060533 -0.002902410 -0.001220963 14 16 0.099866069 0.008331601 -0.002653847 15 8 0.016475747 -0.000521586 0.024769680 16 8 0.015092034 -0.000525336 -0.025565699 17 6 -0.044271589 0.016082661 0.001387613 18 1 0.002620969 0.001521571 0.000774329 19 1 0.002800175 0.001382638 -0.000789888 ------------------------------------------------------------------- Cartesian Forces: Max 0.099866069 RMS 0.017533808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069858209 RMS 0.011985742 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 --- -0.02176 -0.00031 0.00314 0.00827 0.01087 Eigenvalues --- 0.01176 0.01261 0.01317 0.01794 0.02190 Eigenvalues --- 0.02264 0.02708 0.02746 0.02790 0.03013 Eigenvalues --- 0.03138 0.03372 0.03959 0.04119 0.05945 Eigenvalues --- 0.06900 0.07110 0.07300 0.08006 0.09012 Eigenvalues --- 0.10856 0.10974 0.11011 0.13245 0.14066 Eigenvalues --- 0.14987 0.15474 0.15806 0.24821 0.24862 Eigenvalues --- 0.24950 0.25575 0.25852 0.26648 0.26672 Eigenvalues --- 0.27865 0.28307 0.33468 0.33956 0.40387 Eigenvalues --- 0.42359 0.48335 0.52604 0.53134 0.54143 Eigenvalues --- 0.69600 Eigenvectors required to have negative eigenvalues: R15 R18 A27 D30 D27 1 0.73359 0.50268 -0.16704 0.12929 0.12786 A23 A34 A24 A35 D18 1 -0.12381 -0.11691 -0.11586 -0.11398 -0.09275 RFO step: Lambda0=8.289186774D-02 Lambda=-4.18356449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.04363284 RMS(Int)= 0.00382265 Iteration 2 RMS(Cart)= 0.00489653 RMS(Int)= 0.00108594 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00108592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63412 0.00321 0.00000 -0.00084 -0.00082 2.63330 R2 2.64202 0.00150 0.00000 0.00038 0.00043 2.64245 R3 2.05388 0.00100 0.00000 0.00095 0.00095 2.05482 R4 2.64679 0.00005 0.00000 0.00619 0.00617 2.65296 R5 2.05537 0.00074 0.00000 0.00138 0.00138 2.05676 R6 2.66218 0.01041 0.00000 0.00658 0.00683 2.66901 R7 2.81184 -0.02217 0.00000 -0.02676 -0.02667 2.78517 R8 2.64667 0.00019 0.00000 0.00574 0.00573 2.65240 R9 2.80295 -0.02240 0.00000 -0.03728 -0.03707 2.76588 R10 2.63406 0.00320 0.00000 -0.00090 -0.00087 2.63319 R11 2.05539 0.00074 0.00000 0.00135 0.00135 2.05674 R12 2.05392 0.00102 0.00000 0.00093 0.00093 2.05485 R13 2.05208 -0.00281 0.00000 -0.01458 -0.01458 2.03750 R14 2.05166 -0.00280 0.00000 -0.01447 -0.01447 2.03719 R15 4.48617 -0.06986 0.00000 0.23632 0.23613 4.72230 R16 2.74959 -0.02969 0.00000 -0.02238 -0.02238 2.72721 R17 2.74871 -0.02963 0.00000 -0.02334 -0.02334 2.72538 R18 4.24083 -0.06772 0.00000 0.03845 0.03828 4.27912 R19 2.05885 -0.00195 0.00000 -0.00600 -0.00600 2.05285 R20 2.05831 -0.00195 0.00000 -0.00603 -0.00603 2.05228 A1 2.09531 0.00078 0.00000 -0.00194 -0.00192 2.09339 A2 2.09198 -0.00028 0.00000 0.00131 0.00130 2.09329 A3 2.09589 -0.00049 0.00000 0.00063 0.00062 2.09651 A4 2.09992 -0.00029 0.00000 0.00746 0.00740 2.10732 A5 2.09426 0.00018 0.00000 -0.00271 -0.00268 2.09158 A6 2.08900 0.00011 0.00000 -0.00475 -0.00473 2.08428 A7 2.08786 -0.00043 0.00000 -0.00599 -0.00595 2.08191 A8 2.12443 -0.00760 0.00000 -0.03492 -0.03472 2.08971 A9 2.07089 0.00804 0.00000 0.04091 0.04065 2.11154 A10 2.08830 -0.00056 0.00000 -0.00396 -0.00399 2.08431 A11 2.06136 0.00775 0.00000 0.02784 0.02769 2.08905 A12 2.13352 -0.00719 0.00000 -0.02389 -0.02373 2.10979 A13 2.09983 -0.00027 0.00000 0.00684 0.00680 2.10664 A14 2.08810 0.00005 0.00000 -0.00567 -0.00565 2.08245 A15 2.09525 0.00021 0.00000 -0.00118 -0.00116 2.09409 A16 2.09514 0.00077 0.00000 -0.00242 -0.00238 2.09276 A17 2.09590 -0.00050 0.00000 0.00078 0.00076 2.09665 A18 2.09214 -0.00027 0.00000 0.00164 0.00163 2.09377 A19 2.02531 0.00405 0.00000 0.04298 0.03681 2.06212 A20 2.02718 0.00388 0.00000 0.04086 0.03655 2.06372 A21 1.95631 -0.02311 0.00000 -0.05578 -0.05551 1.90079 A22 1.95778 -0.00108 0.00000 0.04864 0.04303 2.00081 A23 1.71689 0.00740 0.00000 -0.07148 -0.07063 1.64626 A24 1.73119 0.00779 0.00000 -0.04863 -0.04742 1.68377 A25 1.95459 -0.00787 0.00000 -0.01175 -0.01128 1.94330 A26 1.96400 -0.00783 0.00000 0.00316 0.00297 1.96697 A27 1.31328 0.03252 0.00000 -0.00793 -0.00937 1.30391 A28 2.13773 0.00782 0.00000 0.02996 0.02969 2.16742 A29 1.95921 -0.00840 0.00000 -0.02281 -0.02223 1.93698 A30 1.96914 -0.00829 0.00000 -0.00842 -0.00848 1.96066 A31 2.02147 -0.02522 0.00000 -0.00864 -0.00934 2.01213 A32 2.01037 0.00350 0.00000 0.02114 0.01987 2.03024 A33 2.01219 0.00342 0.00000 0.01875 0.01844 2.03063 A34 1.71132 0.00975 0.00000 -0.04719 -0.04594 1.66538 A35 1.72318 0.01013 0.00000 -0.03170 -0.03211 1.69107 A36 1.94432 -0.00129 0.00000 0.02999 0.02816 1.97248 D1 0.00261 0.00003 0.00000 0.00414 0.00403 0.00664 D2 -3.14034 0.00000 0.00000 0.00166 0.00175 -3.13859 D3 -3.13928 0.00003 0.00000 0.00397 0.00384 -3.13544 D4 0.00096 0.00000 0.00000 0.00149 0.00156 0.00252 D5 -0.00010 0.00001 0.00000 -0.00025 -0.00039 -0.00049 D6 3.14133 0.00000 0.00000 -0.00017 -0.00013 3.14120 D7 -3.14140 0.00000 0.00000 -0.00008 -0.00020 3.14159 D8 0.00004 -0.00001 0.00000 0.00000 0.00006 0.00010 D9 -0.00240 -0.00004 0.00000 -0.00363 -0.00326 -0.00566 D10 -3.14123 0.00000 0.00000 0.00154 0.00173 -3.13950 D11 3.14054 -0.00001 0.00000 -0.00116 -0.00098 3.13956 D12 0.00172 0.00003 0.00000 0.00401 0.00400 0.00572 D13 -0.00029 0.00001 0.00000 -0.00072 -0.00110 -0.00139 D14 -3.13909 0.00011 0.00000 0.00465 0.00383 -3.13525 D15 3.13862 -0.00005 0.00000 -0.00585 -0.00627 3.13235 D16 -0.00017 0.00005 0.00000 -0.00048 -0.00133 -0.00151 D17 3.09933 0.00001 0.00000 -0.05488 -0.05624 3.04309 D18 -1.20210 -0.00275 0.00000 -0.10820 -0.10935 -1.31145 D19 1.10044 0.00259 0.00000 -0.02019 -0.02015 1.08030 D20 -0.03953 0.00006 0.00000 -0.04969 -0.05109 -0.09062 D21 1.94224 -0.00270 0.00000 -0.10301 -0.10421 1.83803 D22 -2.03841 0.00264 0.00000 -0.01500 -0.01500 -2.05341 D23 0.00279 0.00002 0.00000 0.00460 0.00473 0.00752 D24 -3.14041 0.00001 0.00000 0.00165 0.00158 -3.13882 D25 3.14146 -0.00006 0.00000 -0.00092 -0.00018 3.14128 D26 -0.00173 -0.00006 0.00000 -0.00387 -0.00333 -0.00506 D27 -1.91666 0.00385 0.00000 0.14682 0.14913 -1.76753 D28 2.00933 -0.00378 0.00000 -0.03152 -0.03313 1.97620 D29 0.03654 -0.00004 0.00000 0.04403 0.04392 0.08046 D30 1.22781 0.00394 0.00000 0.15230 0.15411 1.38191 D31 -1.12940 -0.00369 0.00000 -0.02603 -0.02815 -1.15755 D32 -3.10218 0.00005 0.00000 0.04952 0.04890 -3.05328 D33 -0.00260 -0.00003 0.00000 -0.00413 -0.00401 -0.00661 D34 3.13915 -0.00002 0.00000 -0.00421 -0.00426 3.13489 D35 3.14060 -0.00002 0.00000 -0.00116 -0.00083 3.13977 D36 -0.00084 -0.00001 0.00000 -0.00124 -0.00109 -0.00193 D37 -1.93410 -0.00332 0.00000 -0.02457 -0.02439 -1.95849 D38 1.86004 0.00299 0.00000 -0.06276 -0.06288 1.79716 D39 -0.04178 -0.00034 0.00000 -0.05038 -0.04991 -0.09169 D40 0.20548 -0.00438 0.00000 -0.03993 -0.03926 0.16622 D41 -2.28356 0.00193 0.00000 -0.07812 -0.07775 -2.36131 D42 2.09780 -0.00140 0.00000 -0.06575 -0.06479 2.03302 D43 2.19898 -0.00188 0.00000 -0.01816 -0.01821 2.18077 D44 -0.29006 0.00444 0.00000 -0.05635 -0.05670 -0.34676 D45 -2.19189 0.00110 0.00000 -0.04397 -0.04373 -2.23562 D46 0.04275 0.00025 0.00000 0.05197 0.05155 0.09430 D47 -2.10553 0.00169 0.00000 0.06214 0.06161 -2.04392 D48 2.20125 -0.00143 0.00000 0.04882 0.04799 2.24925 D49 1.92937 0.00408 0.00000 0.03971 0.03964 1.96900 D50 -0.21891 0.00552 0.00000 0.04987 0.04969 -0.16921 D51 -2.19531 0.00240 0.00000 0.03655 0.03608 -2.15923 D52 -1.85277 -0.00387 0.00000 0.05019 0.05036 -1.80241 D53 2.28215 -0.00243 0.00000 0.06035 0.06041 2.34256 D54 0.30574 -0.00555 0.00000 0.04703 0.04680 0.35254 Item Value Threshold Converged? Maximum Force 0.069858 0.000450 NO RMS Force 0.011986 0.000300 NO Maximum Displacement 0.131039 0.001800 NO RMS Displacement 0.046047 0.001200 NO Predicted change in Energy= 1.357763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566529 -2.809920 0.082211 2 6 0 0.345618 -3.480899 0.051309 3 6 0 -0.863712 -2.768923 0.012478 4 6 0 -0.834361 -1.356851 0.011859 5 6 0 0.401601 -0.692869 0.051725 6 6 0 1.594788 -1.411882 0.082723 7 1 0 2.495529 -3.374491 0.106343 8 1 0 0.325516 -4.569099 0.053795 9 1 0 0.422104 0.395317 0.053807 10 1 0 2.545781 -0.885187 0.107163 11 6 0 -2.090061 -0.605572 -0.020405 12 1 0 -2.407712 -0.185889 -0.961401 13 1 0 -2.357433 -0.021444 0.845312 14 16 0 -3.998764 -2.212081 0.123271 15 8 0 -4.748029 -2.249159 -1.109606 16 8 0 -4.595508 -2.251417 1.435641 17 6 0 -2.142425 -3.501217 -0.017032 18 1 0 -2.410497 -3.964567 -0.962304 19 1 0 -2.356594 -4.131857 0.840791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393481 0.000000 3 C 2.431587 1.403887 0.000000 4 C 2.807246 2.430121 1.412377 0.000000 5 C 2.416587 2.788591 2.431575 1.403589 0.000000 6 C 1.398323 2.417073 2.809043 2.430806 1.393427 7 H 1.087365 2.153245 3.414677 3.894607 3.402736 8 H 2.153052 1.088389 2.157916 3.415496 3.876977 9 H 3.403536 3.876971 3.415764 2.156515 1.088381 10 H 2.159666 3.403169 3.896418 3.414222 2.153502 11 C 4.270869 3.768976 2.486986 1.463640 2.494233 12 H 4.875372 4.411746 3.162980 2.189479 3.029140 13 H 4.873950 4.461474 3.236272 2.190366 2.948365 14 S 5.597462 4.526449 3.186048 3.279829 4.655785 15 O 6.450466 5.367508 4.076413 4.167816 5.503581 16 O 6.333592 5.276621 4.027344 4.119906 5.414368 17 C 3.774132 2.489064 1.473849 2.512005 3.789935 18 H 4.270943 2.976158 2.184561 3.198966 4.431721 19 H 4.208783 2.889461 2.184579 3.271846 4.478493 6 7 8 9 10 6 C 0.000000 7 H 2.159565 0.000000 8 H 3.402926 2.477661 0.000000 9 H 2.154529 4.302708 4.965355 0.000000 10 H 1.087379 2.489811 4.301585 2.480432 0.000000 11 C 3.773445 5.358228 4.642204 2.705228 4.646019 12 H 4.314309 5.945505 5.264379 3.062075 5.115461 13 H 4.258511 5.944765 5.339090 2.919930 5.033133 14 S 5.650645 6.597524 4.925420 5.132974 6.677723 15 O 6.507996 7.430614 5.698813 5.922588 7.519349 16 O 6.391789 7.301447 5.612274 5.838757 7.391174 17 C 4.282760 4.641324 2.690003 4.665275 5.370131 18 H 4.863187 5.055619 2.980550 5.297612 5.932203 19 H 4.856578 4.965492 2.829180 5.369898 5.925569 11 12 13 14 15 11 C 0.000000 12 H 1.078197 0.000000 13 H 1.078035 1.814877 0.000000 14 S 2.498932 2.795248 2.830937 0.000000 15 O 3.309460 3.123480 3.807804 1.443176 0.000000 16 O 3.332587 3.846903 3.214071 1.442208 2.549814 17 C 2.896119 3.457399 3.591474 2.264410 3.090394 18 H 3.503241 3.778679 4.338031 2.602360 2.903167 19 H 3.639695 4.338337 4.110416 2.626233 3.614908 16 17 18 19 16 O 0.000000 17 C 3.112856 0.000000 18 H 3.668691 1.086322 0.000000 19 H 2.983728 1.086018 1.811641 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 3.298903 -0.784754 0.040301 2 6 0 2.056766 -1.414631 -0.005979 3 6 0 0.872162 -0.662679 -0.052668 4 6 0 0.948350 0.747623 -0.045443 5 6 0 2.205209 1.369961 0.009907 6 6 0 3.373523 0.611552 0.048571 7 1 0 4.208379 -1.379996 0.070376 8 1 0 2.000548 -2.501561 -0.009513 9 1 0 2.261782 2.456841 0.018014 10 1 0 4.341181 1.106228 0.085010 11 6 0 -0.281356 1.540363 -0.085803 12 1 0 -0.575647 1.975099 -1.027561 13 1 0 -0.537694 2.128691 0.780407 14 16 0 -2.243627 -0.002539 0.030836 15 8 0 -2.981558 -0.008498 -1.209397 16 8 0 -2.854213 -0.028628 1.337155 17 6 0 -0.429789 -1.351922 -0.098441 18 1 0 -0.703785 -1.801348 -1.048725 19 1 0 -0.673182 -1.979406 0.753885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4323292 0.5402180 0.4897681 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 327.9253703561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002183 -0.001464 0.003881 Ang= -0.54 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) = 0.464408037077E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0014 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 0.000897053 0.000505319 0.000053758 2 6 -0.001974848 -0.002486980 0.000810339 3 6 -0.018143340 -0.003209112 -0.000021625 4 6 -0.017394093 0.002385635 -0.000159433 5 6 -0.001762092 0.002605095 0.000822787 6 6 0.000826271 -0.000506622 0.000036083 7 1 0.000642108 -0.000296519 -0.000059868 8 1 0.000012636 -0.000521109 -0.000050791 9 1 0.000015128 0.000517165 -0.000031962 10 1 0.000652674 0.000275083 -0.000047127 11 6 -0.039329063 -0.024072608 0.002951554 12 1 0.000672919 -0.001381393 0.000002765 13 1 0.001701174 -0.000235796 -0.000200414 14 16 0.093818141 0.008565002 -0.005717140 15 8 0.010779840 -0.000327006 0.016204926 16 8 0.008769431 -0.000345905 -0.017212167 17 6 -0.047029891 0.019137780 0.003198860 18 1 0.003088961 0.000095670 0.000072949 19 1 0.003756990 -0.000703697 -0.000653496 ------------------------------------------------------------------- Cartesian Forces: Max 0.093818141 RMS 0.016268534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060929443 RMS 0.009840438 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 --- -0.03025 0.00033 0.00314 0.00804 0.01086 Eigenvalues --- 0.01176 0.01261 0.01313 0.01791 0.02189 Eigenvalues --- 0.02259 0.02703 0.02746 0.02789 0.03013 Eigenvalues --- 0.03194 0.03366 0.03944 0.04115 0.05913 Eigenvalues --- 0.06785 0.07086 0.07254 0.07966 0.09010 Eigenvalues --- 0.10855 0.10973 0.11010 0.13194 0.13992 Eigenvalues --- 0.14977 0.15467 0.15801 0.24807 0.24861 Eigenvalues --- 0.24949 0.25556 0.25840 0.26648 0.26668 Eigenvalues --- 0.27865 0.28306 0.33356 0.33950 0.40386 Eigenvalues --- 0.42365 0.48290 0.52600 0.53132 0.54143 Eigenvalues --- 0.69587 Eigenvectors required to have negative eigenvalues: R15 R18 A27 D30 D27 1 0.74852 0.46448 -0.16316 0.16264 0.15819 A23 A34 D18 A35 A24 1 -0.13095 -0.11484 -0.10910 -0.10745 -0.10488 RFO step: Lambda0=6.744442453D-02 Lambda=-3.48947698D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03787715 RMS(Int)= 0.00539116 Iteration 2 RMS(Cart)= 0.00742832 RMS(Int)= 0.00104330 Iteration 3 RMS(Cart)= 0.00001871 RMS(Int)= 0.00104323 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00200 0.00000 -0.00236 -0.00236 2.63094 R2 2.64245 0.00108 0.00000 0.00134 0.00135 2.64380 R3 2.05482 0.00070 0.00000 0.00085 0.00085 2.05567 R4 2.65296 0.00056 0.00000 0.00721 0.00720 2.66016 R5 2.05676 0.00052 0.00000 0.00137 0.00137 2.05813 R6 2.66901 0.00781 0.00000 0.00595 0.00625 2.67526 R7 2.78517 -0.01446 0.00000 -0.01770 -0.01755 2.76762 R8 2.65240 0.00061 0.00000 0.00630 0.00629 2.65869 R9 2.76588 -0.01348 0.00000 -0.02803 -0.02784 2.73804 R10 2.63319 0.00191 0.00000 -0.00244 -0.00243 2.63076 R11 2.05674 0.00052 0.00000 0.00123 0.00123 2.05797 R12 2.05485 0.00070 0.00000 0.00072 0.00072 2.05557 R13 2.03750 -0.00074 0.00000 -0.01111 -0.01111 2.02639 R14 2.03719 -0.00071 0.00000 -0.00978 -0.00978 2.02741 R15 4.72230 -0.06093 0.00000 0.25580 0.25557 4.97787 R16 2.72721 -0.01943 0.00000 -0.01458 -0.01458 2.71263 R17 2.72538 -0.01928 0.00000 -0.01513 -0.01513 2.71025 R18 4.27912 -0.06037 0.00000 -0.01072 -0.01086 4.26826 R19 2.05285 -0.00087 0.00000 -0.00287 -0.00287 2.04998 R20 2.05228 -0.00085 0.00000 -0.00160 -0.00160 2.05068 A1 2.09339 0.00064 0.00000 -0.00153 -0.00152 2.09187 A2 2.09329 -0.00024 0.00000 0.00148 0.00147 2.09476 A3 2.09651 -0.00040 0.00000 0.00005 0.00004 2.09655 A4 2.10732 -0.00009 0.00000 0.00773 0.00772 2.11504 A5 2.09158 0.00002 0.00000 -0.00295 -0.00295 2.08863 A6 2.08428 0.00006 0.00000 -0.00479 -0.00479 2.07949 A7 2.08191 -0.00057 0.00000 -0.00732 -0.00732 2.07459 A8 2.08971 -0.00485 0.00000 -0.02995 -0.02996 2.05975 A9 2.11154 0.00542 0.00000 0.03722 0.03720 2.14873 A10 2.08431 -0.00049 0.00000 -0.00256 -0.00261 2.08171 A11 2.08905 0.00541 0.00000 0.02137 0.02139 2.11044 A12 2.10979 -0.00491 0.00000 -0.01887 -0.01886 2.09093 A13 2.10664 -0.00011 0.00000 0.00613 0.00613 2.11276 A14 2.08245 0.00006 0.00000 -0.00530 -0.00530 2.07714 A15 2.09409 0.00005 0.00000 -0.00085 -0.00085 2.09324 A16 2.09276 0.00062 0.00000 -0.00251 -0.00249 2.09027 A17 2.09665 -0.00039 0.00000 0.00045 0.00044 2.09709 A18 2.09377 -0.00023 0.00000 0.00206 0.00205 2.09582 A19 2.06212 0.00208 0.00000 0.03885 0.03213 2.09426 A20 2.06372 0.00149 0.00000 0.02800 0.02343 2.08715 A21 1.90079 -0.01775 0.00000 -0.05870 -0.05812 1.84267 A22 2.00081 -0.00057 0.00000 0.03491 0.02943 2.03023 A23 1.64626 0.00622 0.00000 -0.07395 -0.07300 1.57326 A24 1.68377 0.00726 0.00000 -0.04147 -0.04058 1.64318 A25 1.94330 -0.00581 0.00000 -0.00964 -0.00945 1.93385 A26 1.96697 -0.00563 0.00000 0.00960 0.00939 1.97637 A27 1.30391 0.02614 0.00000 -0.01090 -0.01210 1.29181 A28 2.16742 0.00561 0.00000 0.02605 0.02566 2.19308 A29 1.93698 -0.00665 0.00000 -0.02444 -0.02395 1.91303 A30 1.96066 -0.00641 0.00000 -0.00880 -0.00884 1.95181 A31 2.01213 -0.01932 0.00000 0.00542 0.00495 2.01708 A32 2.03024 0.00157 0.00000 0.01586 0.01542 2.04566 A33 2.03063 0.00119 0.00000 0.00410 0.00420 2.03483 A34 1.66538 0.00860 0.00000 -0.03667 -0.03576 1.62961 A35 1.69107 0.00937 0.00000 -0.02392 -0.02438 1.66669 A36 1.97248 -0.00080 0.00000 0.01966 0.01870 1.99119 D1 0.00664 0.00009 0.00000 0.00517 0.00508 0.01172 D2 -3.13859 -0.00001 0.00000 0.00144 0.00150 -3.13709 D3 -3.13544 0.00011 0.00000 0.00557 0.00547 -3.12996 D4 0.00252 0.00001 0.00000 0.00185 0.00189 0.00441 D5 -0.00049 0.00001 0.00000 -0.00047 -0.00057 -0.00106 D6 3.14120 0.00000 0.00000 0.00030 0.00034 3.14154 D7 3.14159 -0.00001 0.00000 -0.00087 -0.00097 3.14062 D8 0.00010 -0.00001 0.00000 -0.00010 -0.00006 0.00004 D9 -0.00566 -0.00010 0.00000 -0.00418 -0.00388 -0.00954 D10 -3.13950 -0.00001 0.00000 0.00346 0.00356 -3.13594 D11 3.13956 0.00000 0.00000 -0.00047 -0.00032 3.13924 D12 0.00572 0.00009 0.00000 0.00717 0.00712 0.01283 D13 -0.00139 0.00003 0.00000 -0.00141 -0.00169 -0.00308 D14 -3.13525 0.00025 0.00000 0.00672 0.00611 -3.12914 D15 3.13235 -0.00011 0.00000 -0.00947 -0.00985 3.12250 D16 -0.00151 0.00011 0.00000 -0.00134 -0.00205 -0.00356 D17 3.04309 -0.00019 0.00000 -0.04578 -0.04687 2.99622 D18 -1.31145 -0.00145 0.00000 -0.07912 -0.07977 -1.39122 D19 1.08030 0.00067 0.00000 -0.02096 -0.02118 1.05912 D20 -0.09062 -0.00007 0.00000 -0.03780 -0.03888 -0.12949 D21 1.83803 -0.00133 0.00000 -0.07113 -0.07178 1.76625 D22 -2.05341 0.00079 0.00000 -0.01297 -0.01318 -2.06659 D23 0.00752 0.00007 0.00000 0.00610 0.00618 0.01370 D24 -3.13882 0.00002 0.00000 0.00158 0.00152 -3.13730 D25 3.14128 -0.00011 0.00000 -0.00195 -0.00136 3.13993 D26 -0.00506 -0.00016 0.00000 -0.00646 -0.00601 -0.01107 D27 -1.76753 0.00285 0.00000 0.13865 0.14044 -1.62708 D28 1.97620 -0.00213 0.00000 -0.04892 -0.04998 1.92622 D29 0.08046 0.00004 0.00000 0.02811 0.02784 0.10831 D30 1.38191 0.00306 0.00000 0.14682 0.14821 1.53013 D31 -1.15755 -0.00193 0.00000 -0.04075 -0.04221 -1.19975 D32 -3.05328 0.00024 0.00000 0.03628 0.03561 -3.01767 D33 -0.00661 -0.00009 0.00000 -0.00518 -0.00507 -0.01168 D34 3.13489 -0.00009 0.00000 -0.00595 -0.00598 3.12891 D35 3.13977 -0.00004 0.00000 -0.00063 -0.00036 3.13941 D36 -0.00193 -0.00004 0.00000 -0.00139 -0.00127 -0.00320 D37 -1.95849 -0.00302 0.00000 -0.00443 -0.00444 -1.96293 D38 1.79716 0.00220 0.00000 -0.04781 -0.04813 1.74903 D39 -0.09169 -0.00079 0.00000 -0.03292 -0.03264 -0.12433 D40 0.16622 -0.00328 0.00000 -0.01263 -0.01194 0.15428 D41 -2.36131 0.00194 0.00000 -0.05601 -0.05563 -2.41695 D42 2.03302 -0.00104 0.00000 -0.04112 -0.04014 1.99288 D43 2.18077 -0.00186 0.00000 0.00518 0.00525 2.18602 D44 -0.34676 0.00336 0.00000 -0.03820 -0.03845 -0.38521 D45 -2.23562 0.00038 0.00000 -0.02331 -0.02296 -2.25857 D46 0.09430 0.00059 0.00000 0.03503 0.03468 0.12898 D47 -2.04392 0.00140 0.00000 0.03682 0.03651 -2.00740 D48 2.24925 -0.00076 0.00000 0.02695 0.02628 2.27553 D49 1.96900 0.00367 0.00000 0.02520 0.02511 1.99411 D50 -0.16921 0.00447 0.00000 0.02699 0.02694 -0.14227 D51 -2.15923 0.00231 0.00000 0.01712 0.01671 -2.14252 D52 -1.80241 -0.00315 0.00000 0.02696 0.02708 -1.77533 D53 2.34256 -0.00234 0.00000 0.02874 0.02891 2.37147 D54 0.35254 -0.00450 0.00000 0.01888 0.01868 0.37122 Item Value Threshold Converged? Maximum Force 0.060929 0.000450 NO RMS Force 0.009840 0.000300 NO Maximum Displacement 0.159049 0.001800 NO RMS Displacement 0.042383 0.001200 NO Predicted change in Energy= 1.191497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553795 -2.817024 0.100298 2 6 0 0.322869 -3.465944 0.055104 3 6 0 -0.881872 -2.740271 -0.004932 4 6 0 -0.828192 -1.325604 -0.007223 5 6 0 0.422681 -0.684528 0.054115 6 6 0 1.604458 -1.418903 0.100466 7 1 0 2.473649 -3.396656 0.135470 8 1 0 0.286793 -4.554453 0.059360 9 1 0 0.458810 0.403901 0.056183 10 1 0 2.563529 -0.906884 0.135720 11 6 0 -2.041298 -0.534610 -0.052386 12 1 0 -2.428868 -0.200945 -0.994894 13 1 0 -2.338471 0.029161 0.810677 14 16 0 -4.019720 -2.261090 0.157340 15 8 0 -4.770604 -2.326823 -1.064296 16 8 0 -4.567854 -2.335582 1.480571 17 6 0 -2.137412 -3.493354 -0.042660 18 1 0 -2.436301 -3.911767 -0.997853 19 1 0 -2.343623 -4.136631 0.806617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392235 0.000000 3 C 2.439147 1.407696 0.000000 4 C 2.812429 2.431025 1.415687 0.000000 5 C 2.414351 2.783206 2.435451 1.406920 0.000000 6 C 1.399039 2.415554 2.817616 2.436819 1.392139 7 H 1.087815 2.153396 3.421999 3.900227 3.401283 8 H 2.150728 1.089115 2.158973 3.416590 3.872314 9 H 3.402249 3.872232 3.418623 2.156753 1.089031 10 H 2.160891 3.402329 3.905365 3.420457 2.153910 11 C 4.261152 3.767434 2.492280 1.448909 2.470832 12 H 4.889266 4.397132 3.133911 2.191465 3.076623 13 H 4.873924 4.457508 3.233674 2.187531 2.950542 14 S 5.601463 4.507795 3.178371 3.329875 4.714990 15 O 6.449388 5.337989 4.051596 4.202673 5.560413 16 O 6.293769 5.218127 3.994616 4.149537 5.446668 17 C 3.755378 2.462375 1.464561 2.532677 3.801703 18 H 4.280802 2.986720 2.185073 3.202436 4.437959 19 H 4.174939 2.850399 2.178336 3.295563 4.487283 6 7 8 9 10 6 C 0.000000 7 H 2.160608 0.000000 8 H 3.401412 2.475607 0.000000 9 H 2.153389 4.302337 4.961338 0.000000 10 H 1.087760 2.491394 4.300479 2.480791 0.000000 11 C 3.754580 5.348958 4.646680 2.672663 4.623678 12 H 4.353270 5.960283 5.238253 3.131978 5.167269 13 H 4.260044 5.945471 5.335354 2.921382 5.036005 14 S 5.687169 6.591953 4.880079 5.212451 6.721124 15 O 6.543883 7.420458 5.639344 6.004923 7.566094 16 O 6.390808 7.246926 5.523660 5.899237 7.396379 17 C 4.280820 4.615513 2.648227 4.683880 5.368472 18 H 4.873234 5.065311 2.990984 5.302608 5.942441 19 H 4.844795 4.919767 2.766234 5.388248 5.912825 11 12 13 14 15 11 C 0.000000 12 H 1.072318 0.000000 13 H 1.072859 1.822418 0.000000 14 S 2.634174 2.846515 2.915252 0.000000 15 O 3.418348 3.163527 3.870589 1.435460 0.000000 16 O 3.460772 3.906387 3.318270 1.434203 2.552946 17 C 2.960321 3.439717 3.629975 2.258664 3.055853 18 H 3.529182 3.710830 4.337195 2.562503 2.822310 19 H 3.715352 4.329242 4.165797 2.597791 3.558927 16 17 18 19 16 O 0.000000 17 C 3.093172 0.000000 18 H 3.629113 1.084803 0.000000 19 H 2.940271 1.085172 1.820787 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 3.272341 -0.839143 0.054597 2 6 0 2.010415 -1.423048 -0.015497 3 6 0 0.845537 -0.635467 -0.081696 4 6 0 0.971929 0.774460 -0.064353 5 6 0 2.253148 1.349299 0.022041 6 6 0 3.394836 0.554386 0.074138 7 1 0 4.160592 -1.465872 0.094135 8 1 0 1.918348 -2.508212 -0.026280 9 1 0 2.345175 2.434299 0.039146 10 1 0 4.378390 1.015740 0.128879 11 6 0 -0.198148 1.627513 -0.114917 12 1 0 -0.554950 1.992660 -1.057904 13 1 0 -0.477861 2.194878 0.751618 14 16 0 -2.265461 0.002913 0.045594 15 8 0 -3.001735 -0.008485 -1.186605 16 8 0 -2.834980 -0.059967 1.360369 17 6 0 -0.446429 -1.322213 -0.146043 18 1 0 -0.753180 -1.712497 -1.110605 19 1 0 -0.697197 -1.964709 0.691760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3989973 0.5381755 0.4872788 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 327.5774812057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004417 -0.000859 0.005287 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.580195684129E-01 A.U. after 19 cycles NFock= 18 Conv=0.71D-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 0.000288848 -0.000127285 0.000082106 2 6 -0.000516523 -0.001568362 0.001661354 3 6 -0.012369669 -0.003540434 -0.000781032 4 6 -0.011181694 0.001510386 -0.000776514 5 6 -0.000371525 0.001790068 0.001748968 6 6 0.000216912 0.000195472 0.000041116 7 1 0.000450539 -0.000206667 -0.000126165 8 1 0.000039422 -0.000362549 -0.000084386 9 1 0.000070531 0.000354476 -0.000053581 10 1 0.000441864 0.000178923 -0.000103382 11 6 -0.035810201 -0.025180535 0.004058571 12 1 0.000131180 -0.000761200 -0.001290648 13 1 0.002306627 0.002342801 0.000346245 14 16 0.083222814 0.008818052 -0.007101010 15 8 0.006454523 -0.000269307 0.010471465 16 8 0.004946550 -0.000349396 -0.011150945 17 6 -0.046434836 0.020305129 0.004649462 18 1 0.003534660 -0.000611002 -0.000546111 19 1 0.004579979 -0.002518570 -0.001045514 ------------------------------------------------------------------- Cartesian Forces: Max 0.083222814 RMS 0.014653448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052051059 RMS 0.007989616 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 --- -0.03758 0.00051 0.00313 0.00813 0.01085 Eigenvalues --- 0.01174 0.01261 0.01304 0.01787 0.02184 Eigenvalues --- 0.02247 0.02696 0.02746 0.02789 0.03013 Eigenvalues --- 0.03257 0.03366 0.03920 0.04105 0.05848 Eigenvalues --- 0.06589 0.07048 0.07207 0.07947 0.09004 Eigenvalues --- 0.10855 0.10973 0.11010 0.13120 0.13880 Eigenvalues --- 0.14964 0.15456 0.15793 0.24774 0.24859 Eigenvalues --- 0.24948 0.25519 0.25809 0.26648 0.26662 Eigenvalues --- 0.27865 0.28306 0.33211 0.33936 0.40386 Eigenvalues --- 0.42369 0.48238 0.52594 0.53130 0.54141 Eigenvalues --- 0.69571 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 A27 1 0.75878 0.44044 0.18452 0.17778 -0.16244 A23 D18 A34 D21 A35 1 -0.13851 -0.11364 -0.11251 -0.10630 -0.10109 RFO step: Lambda0=5.187889526D-02 Lambda=-3.00057885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04666359 RMS(Int)= 0.00564437 Iteration 2 RMS(Cart)= 0.00777233 RMS(Int)= 0.00095767 Iteration 3 RMS(Cart)= 0.00002057 RMS(Int)= 0.00095758 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63094 0.00105 0.00000 -0.00467 -0.00467 2.62628 R2 2.64380 0.00107 0.00000 0.00369 0.00371 2.64751 R3 2.05567 0.00049 0.00000 0.00082 0.00082 2.05649 R4 2.66016 0.00096 0.00000 0.00924 0.00923 2.66939 R5 2.05813 0.00036 0.00000 0.00136 0.00136 2.05949 R6 2.67526 0.00567 0.00000 0.00541 0.00577 2.68103 R7 2.76762 -0.00968 0.00000 -0.01288 -0.01261 2.75501 R8 2.65869 0.00099 0.00000 0.00802 0.00801 2.66670 R9 2.73804 -0.00776 0.00000 -0.02122 -0.02107 2.71698 R10 2.63076 0.00087 0.00000 -0.00494 -0.00493 2.62584 R11 2.05797 0.00036 0.00000 0.00106 0.00106 2.05903 R12 2.05557 0.00047 0.00000 0.00054 0.00054 2.05611 R13 2.02639 0.00085 0.00000 -0.00426 -0.00426 2.02213 R14 2.02741 0.00087 0.00000 -0.00263 -0.00263 2.02478 R15 4.97787 -0.05092 0.00000 0.25945 0.25908 5.23695 R16 2.71263 -0.01228 0.00000 -0.00832 -0.00832 2.70431 R17 2.71025 -0.01216 0.00000 -0.00945 -0.00945 2.70080 R18 4.26826 -0.05205 0.00000 -0.05450 -0.05455 4.21371 R19 2.04998 -0.00026 0.00000 0.00010 0.00010 2.05008 R20 2.05068 -0.00020 0.00000 0.00208 0.00208 2.05275 A1 2.09187 0.00054 0.00000 -0.00082 -0.00081 2.09107 A2 2.09476 -0.00020 0.00000 0.00196 0.00195 2.09671 A3 2.09655 -0.00033 0.00000 -0.00114 -0.00114 2.09541 A4 2.11504 -0.00002 0.00000 0.00774 0.00773 2.12277 A5 2.08863 -0.00004 0.00000 -0.00263 -0.00263 2.08600 A6 2.07949 0.00006 0.00000 -0.00515 -0.00516 2.07433 A7 2.07459 -0.00058 0.00000 -0.00882 -0.00885 2.06574 A8 2.05975 -0.00274 0.00000 -0.02272 -0.02276 2.03699 A9 2.14873 0.00332 0.00000 0.03136 0.03134 2.18008 A10 2.08171 -0.00037 0.00000 -0.00076 -0.00079 2.08092 A11 2.11044 0.00363 0.00000 0.01510 0.01495 2.12540 A12 2.09093 -0.00326 0.00000 -0.01452 -0.01441 2.07652 A13 2.11276 -0.00006 0.00000 0.00492 0.00489 2.11765 A14 2.07714 0.00009 0.00000 -0.00487 -0.00486 2.07228 A15 2.09324 -0.00003 0.00000 -0.00011 -0.00011 2.09313 A16 2.09027 0.00050 0.00000 -0.00243 -0.00241 2.08787 A17 2.09709 -0.00030 0.00000 -0.00044 -0.00045 2.09664 A18 2.09582 -0.00020 0.00000 0.00286 0.00285 2.09868 A19 2.09426 0.00087 0.00000 0.03190 0.02485 2.11910 A20 2.08715 0.00008 0.00000 0.01672 0.01384 2.10099 A21 1.84267 -0.01326 0.00000 -0.05912 -0.05864 1.78403 A22 2.03023 -0.00003 0.00000 0.01387 0.00993 2.04016 A23 1.57326 0.00491 0.00000 -0.08157 -0.08079 1.49247 A24 1.64318 0.00671 0.00000 -0.01514 -0.01427 1.62892 A25 1.93385 -0.00410 0.00000 -0.01344 -0.01346 1.92039 A26 1.97637 -0.00369 0.00000 0.02192 0.02170 1.99807 A27 1.29181 0.02032 0.00000 -0.01435 -0.01574 1.27607 A28 2.19308 0.00377 0.00000 0.02121 0.02062 2.21370 A29 1.91303 -0.00515 0.00000 -0.02978 -0.02916 1.88387 A30 1.95181 -0.00489 0.00000 -0.00499 -0.00509 1.94673 A31 2.01708 -0.01421 0.00000 0.01746 0.01686 2.03395 A32 2.04566 0.00021 0.00000 0.01035 0.01030 2.05595 A33 2.03483 -0.00028 0.00000 -0.00766 -0.00730 2.02753 A34 1.62961 0.00758 0.00000 -0.02721 -0.02616 1.60346 A35 1.66669 0.00846 0.00000 -0.00784 -0.00844 1.65825 A36 1.99119 -0.00041 0.00000 0.00882 0.00855 1.99974 D1 0.01172 0.00015 0.00000 0.00844 0.00833 0.02005 D2 -3.13709 -0.00003 0.00000 0.00207 0.00216 -3.13493 D3 -3.12996 0.00019 0.00000 0.00939 0.00926 -3.12070 D4 0.00441 0.00002 0.00000 0.00302 0.00309 0.00750 D5 -0.00106 0.00002 0.00000 -0.00056 -0.00070 -0.00177 D6 3.14154 0.00002 0.00000 0.00072 0.00077 -3.14087 D7 3.14062 -0.00002 0.00000 -0.00151 -0.00163 3.13899 D8 0.00004 -0.00002 0.00000 -0.00023 -0.00016 -0.00012 D9 -0.00954 -0.00018 0.00000 -0.00716 -0.00675 -0.01629 D10 -3.13594 -0.00002 0.00000 0.00577 0.00596 -3.12999 D11 3.13924 0.00000 0.00000 -0.00083 -0.00063 3.13860 D12 0.01283 0.00015 0.00000 0.01210 0.01207 0.02491 D13 -0.00308 0.00005 0.00000 -0.00178 -0.00218 -0.00526 D14 -3.12914 0.00037 0.00000 0.01187 0.01103 -3.11811 D15 3.12250 -0.00017 0.00000 -0.01593 -0.01656 3.10594 D16 -0.00356 0.00015 0.00000 -0.00228 -0.00335 -0.00690 D17 2.99622 -0.00054 0.00000 -0.06354 -0.06510 2.93112 D18 -1.39122 -0.00044 0.00000 -0.07997 -0.08061 -1.47183 D19 1.05912 -0.00130 0.00000 -0.06034 -0.06082 0.99830 D20 -0.12949 -0.00033 0.00000 -0.04962 -0.05105 -0.18054 D21 1.76625 -0.00024 0.00000 -0.06604 -0.06656 1.69970 D22 -2.06659 -0.00109 0.00000 -0.04642 -0.04676 -2.11335 D23 0.01370 0.00011 0.00000 0.00959 0.00973 0.02342 D24 -3.13730 0.00002 0.00000 0.00226 0.00220 -3.13510 D25 3.13993 -0.00014 0.00000 -0.00363 -0.00285 3.13708 D26 -0.01107 -0.00024 0.00000 -0.01096 -0.01037 -0.02144 D27 -1.62708 0.00225 0.00000 0.15728 0.15855 -1.46854 D28 1.92622 -0.00025 0.00000 -0.01725 -0.01763 1.90859 D29 0.10831 0.00017 0.00000 0.03292 0.03240 0.14070 D30 1.53013 0.00254 0.00000 0.17088 0.17161 1.70173 D31 -1.19975 0.00004 0.00000 -0.00365 -0.00457 -1.20432 D32 -3.01767 0.00047 0.00000 0.04651 0.04545 -2.97221 D33 -0.01168 -0.00015 0.00000 -0.00846 -0.00831 -0.01999 D34 3.12891 -0.00016 0.00000 -0.00974 -0.00979 3.11911 D35 3.13941 -0.00006 0.00000 -0.00103 -0.00067 3.13873 D36 -0.00320 -0.00006 0.00000 -0.00232 -0.00215 -0.00535 D37 -1.96293 -0.00268 0.00000 -0.00578 -0.00609 -1.96901 D38 1.74903 0.00147 0.00000 -0.05438 -0.05511 1.69391 D39 -0.12433 -0.00108 0.00000 -0.04008 -0.03984 -0.16418 D40 0.15428 -0.00244 0.00000 -0.00914 -0.00803 0.14625 D41 -2.41695 0.00171 0.00000 -0.05774 -0.05706 -2.47400 D42 1.99288 -0.00084 0.00000 -0.04344 -0.04179 1.95109 D43 2.18602 -0.00181 0.00000 -0.00251 -0.00230 2.18372 D44 -0.38521 0.00234 0.00000 -0.05111 -0.05133 -0.43654 D45 -2.25857 -0.00021 0.00000 -0.03681 -0.03606 -2.29463 D46 0.12898 0.00085 0.00000 0.04348 0.04319 0.17216 D47 -2.00740 0.00134 0.00000 0.04129 0.04088 -1.96652 D48 2.27553 -0.00017 0.00000 0.03684 0.03624 2.31177 D49 1.99411 0.00322 0.00000 0.03058 0.03053 2.02464 D50 -0.14227 0.00370 0.00000 0.02839 0.02823 -0.11405 D51 -2.14252 0.00219 0.00000 0.02395 0.02358 -2.11894 D52 -1.77533 -0.00252 0.00000 0.02343 0.02365 -1.75168 D53 2.37147 -0.00204 0.00000 0.02124 0.02135 2.39282 D54 0.37122 -0.00355 0.00000 0.01679 0.01670 0.38792 Item Value Threshold Converged? Maximum Force 0.052051 0.000450 NO RMS Force 0.007990 0.000300 NO Maximum Displacement 0.200930 0.001800 NO RMS Displacement 0.051275 0.001200 NO Predicted change in Energy= 7.896594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536474 -2.825509 0.124030 2 6 0 0.296281 -3.449492 0.060686 3 6 0 -0.902439 -2.707620 -0.029224 4 6 0 -0.819652 -1.291307 -0.033932 5 6 0 0.446433 -0.674782 0.057112 6 6 0 1.613127 -1.426604 0.123357 7 1 0 2.445870 -3.421211 0.173240 8 1 0 0.241812 -4.537943 0.067810 9 1 0 0.500182 0.413481 0.058972 10 1 0 2.581374 -0.932680 0.172111 11 6 0 -1.994303 -0.464418 -0.094007 12 1 0 -2.461037 -0.225399 -1.026780 13 1 0 -2.301760 0.103092 0.761239 14 16 0 -4.032514 -2.318619 0.201960 15 8 0 -4.788250 -2.413856 -1.009533 16 8 0 -4.531993 -2.441910 1.535352 17 6 0 -2.143687 -3.470962 -0.074515 18 1 0 -2.471903 -3.846335 -1.037988 19 1 0 -2.321645 -4.145932 0.757788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389765 0.000000 3 C 2.446566 1.412582 0.000000 4 C 2.816036 2.431465 1.418739 0.000000 5 C 2.412114 2.778772 2.441176 1.411156 0.000000 6 C 1.401003 2.414558 2.827076 2.441610 1.389532 7 H 1.088248 2.152720 3.429487 3.904234 3.399133 8 H 2.147497 1.089836 2.160742 3.417266 3.868591 9 H 3.401351 3.868351 3.422922 2.157983 1.089591 10 H 2.162621 3.401237 3.915087 3.426083 2.153534 11 C 4.253079 3.765816 2.495660 1.437762 2.454441 12 H 4.905612 4.379516 3.096089 2.194550 3.135307 13 H 4.869782 4.456618 3.237751 2.184786 2.941674 14 S 5.592552 4.476304 3.162615 3.381346 4.773274 15 O 6.438677 5.298148 4.018312 4.238124 5.618187 16 O 6.242217 5.148018 3.961333 4.191422 5.485677 17 C 3.741606 2.443805 1.457888 2.550610 3.813747 18 H 4.296447 3.004565 2.185747 3.204096 4.446873 19 H 4.126773 2.797234 2.168473 3.321399 4.494673 6 7 8 9 10 6 C 0.000000 7 H 2.162037 0.000000 8 H 3.400591 2.473071 0.000000 9 H 2.151443 4.301584 4.958168 0.000000 10 H 1.088044 2.492218 4.299111 2.481191 0.000000 11 C 3.739867 5.341272 4.649731 2.648880 4.607267 12 H 4.400514 5.977541 5.205915 3.218049 5.231012 13 H 4.251259 5.941923 5.337584 2.905236 5.026420 14 S 5.716217 6.571605 4.818014 5.294350 6.757606 15 O 6.575389 7.399068 5.565424 6.091228 7.609306 16 O 6.386476 7.176695 5.416294 5.971242 7.398391 17 C 4.281612 4.596509 2.617119 4.700718 5.369348 18 H 4.887872 5.082548 3.010874 5.308733 5.957293 19 H 4.824902 4.857584 2.683478 5.407337 5.891316 11 12 13 14 15 11 C 0.000000 12 H 1.070063 0.000000 13 H 1.071468 1.824908 0.000000 14 S 2.771274 2.891524 3.028693 0.000000 15 O 3.527696 3.194615 3.956425 1.431057 0.000000 16 O 3.606266 3.970680 3.471343 1.429200 2.557908 17 C 3.010316 3.397233 3.673871 2.229798 2.997573 18 H 3.543524 3.620970 4.343287 2.511353 2.723650 19 H 3.792922 4.309837 4.249072 2.564194 3.493945 16 17 18 19 16 O 0.000000 17 C 3.058533 0.000000 18 H 3.583079 1.084855 0.000000 19 H 2.897228 1.086271 1.826786 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 3.235681 -0.903386 0.068947 2 6 0 1.954583 -1.432373 -0.033068 3 6 0 0.815310 -0.602054 -0.122596 4 6 0 1.001607 0.803928 -0.086141 5 6 0 2.307447 1.322832 0.043793 6 6 0 3.414509 0.485585 0.108841 7 1 0 4.097933 -1.565578 0.116954 8 1 0 1.820473 -2.513652 -0.057424 9 1 0 2.440654 2.403736 0.077110 10 1 0 4.415200 0.905342 0.187977 11 6 0 -0.108014 1.716432 -0.143053 12 1 0 -0.538096 2.014041 -1.076591 13 1 0 -0.389394 2.281988 0.722403 14 16 0 -2.281744 0.010208 0.065889 15 8 0 -3.019141 0.003335 -1.160538 16 8 0 -2.814290 -0.111544 1.386564 17 6 0 -0.477383 -1.270375 -0.210497 18 1 0 -0.813725 -1.594654 -1.189592 19 1 0 -0.720132 -1.952405 0.599375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3643994 0.5368974 0.4856844 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 327.3143819125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.008209 -0.000951 0.006325 Ang= -1.19 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) = 0.656977762160E-01 A.U. after 20 cycles NFock= 19 Conv=0.31D-08 -V/T= 1.0019 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 -0.000673730 -0.001470575 0.000097136 2 6 0.001221319 -0.001157852 0.003048675 3 6 -0.009031863 -0.003774331 -0.002082699 4 6 -0.009235027 0.001642982 -0.001711616 5 6 0.001656938 0.001218645 0.003314927 6 6 -0.000670872 0.001702707 0.000013772 7 1 0.000322842 -0.000137277 -0.000224373 8 1 0.000043235 -0.000245420 -0.000126777 9 1 0.000058556 0.000245217 -0.000082443 10 1 0.000308406 0.000102211 -0.000181801 11 6 -0.030166544 -0.024789782 0.005000378 12 1 -0.000596570 -0.001580233 -0.001582827 13 1 0.003716931 0.004677145 -0.000241273 14 16 0.070285477 0.009235946 -0.008014212 15 8 0.003351640 -0.000196856 0.006690469 16 8 0.002619924 -0.000457446 -0.006916672 17 6 -0.042016373 0.019525266 0.006041737 18 1 0.003605367 -0.000479995 -0.001135992 19 1 0.005200345 -0.004060352 -0.001906409 ------------------------------------------------------------------- Cartesian Forces: Max 0.070285477 RMS 0.012746410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042827525 RMS 0.006413086 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 --- -0.04065 -0.00109 0.00311 0.00940 0.01086 Eigenvalues --- 0.01173 0.01261 0.01294 0.01781 0.02173 Eigenvalues --- 0.02233 0.02686 0.02746 0.02789 0.03012 Eigenvalues --- 0.03274 0.03388 0.03887 0.04092 0.05746 Eigenvalues --- 0.06354 0.07006 0.07177 0.07960 0.08987 Eigenvalues --- 0.10854 0.10973 0.11009 0.13008 0.13727 Eigenvalues --- 0.14948 0.15443 0.15785 0.24720 0.24856 Eigenvalues --- 0.24948 0.25490 0.25780 0.26647 0.26659 Eigenvalues --- 0.27864 0.28306 0.33073 0.33841 0.40386 Eigenvalues --- 0.42372 0.48181 0.52585 0.53124 0.54139 Eigenvalues --- 0.69553 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 A27 1 -0.74231 -0.44522 -0.20850 -0.19953 0.16168 A23 D18 D21 A34 A35 1 0.14721 0.12773 0.11748 0.11098 0.09537 RFO step: Lambda0=3.743979314D-02 Lambda=-2.88497020D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.06381404 RMS(Int)= 0.00483767 Iteration 2 RMS(Cart)= 0.00547672 RMS(Int)= 0.00110984 Iteration 3 RMS(Cart)= 0.00003076 RMS(Int)= 0.00110945 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00110945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62628 -0.00012 0.00000 -0.01229 -0.01225 2.61403 R2 2.64751 0.00182 0.00000 0.01214 0.01224 2.65975 R3 2.05649 0.00033 0.00000 0.00090 0.00090 2.05739 R4 2.66939 0.00168 0.00000 0.01710 0.01706 2.68645 R5 2.05949 0.00024 0.00000 0.00141 0.00141 2.06091 R6 2.68103 0.00402 0.00000 0.00274 0.00309 2.68412 R7 2.75501 -0.00741 0.00000 -0.01800 -0.01754 2.73747 R8 2.66670 0.00194 0.00000 0.01709 0.01704 2.68374 R9 2.71698 -0.00582 0.00000 -0.02471 -0.02467 2.69230 R10 2.62584 -0.00040 0.00000 -0.01320 -0.01315 2.61269 R11 2.05903 0.00025 0.00000 0.00105 0.00105 2.06008 R12 2.05611 0.00031 0.00000 0.00056 0.00056 2.05666 R13 2.02213 0.00129 0.00000 0.00244 0.00244 2.02457 R14 2.02478 0.00122 0.00000 0.00397 0.00397 2.02875 R15 5.23695 -0.04124 0.00000 0.24189 0.24130 5.47825 R16 2.70431 -0.00742 0.00000 -0.00402 -0.00402 2.70029 R17 2.70080 -0.00733 0.00000 -0.00629 -0.00629 2.69451 R18 4.21371 -0.04283 0.00000 -0.05961 -0.05945 4.15426 R19 2.05008 0.00008 0.00000 0.00095 0.00095 2.05103 R20 2.05275 0.00021 0.00000 0.00406 0.00406 2.05681 A1 2.09107 0.00050 0.00000 -0.00016 -0.00014 2.09092 A2 2.09671 -0.00019 0.00000 0.00463 0.00463 2.10134 A3 2.09541 -0.00031 0.00000 -0.00448 -0.00448 2.09092 A4 2.12277 -0.00010 0.00000 0.00762 0.00750 2.13028 A5 2.08600 0.00000 0.00000 0.00007 0.00011 2.08611 A6 2.07433 0.00009 0.00000 -0.00782 -0.00779 2.06654 A7 2.06574 -0.00039 0.00000 -0.00944 -0.00944 2.05630 A8 2.03699 -0.00140 0.00000 -0.01660 -0.01645 2.02055 A9 2.18008 0.00178 0.00000 0.02544 0.02503 2.20510 A10 2.08092 -0.00045 0.00000 -0.00106 -0.00099 2.07993 A11 2.12540 0.00270 0.00000 0.01600 0.01509 2.14049 A12 2.07652 -0.00226 0.00000 -0.01551 -0.01485 2.06167 A13 2.11765 -0.00006 0.00000 0.00453 0.00436 2.12201 A14 2.07228 0.00007 0.00000 -0.00736 -0.00729 2.06499 A15 2.09313 -0.00001 0.00000 0.00265 0.00269 2.09582 A16 2.08787 0.00048 0.00000 -0.00198 -0.00195 2.08592 A17 2.09664 -0.00029 0.00000 -0.00377 -0.00378 2.09286 A18 2.09868 -0.00020 0.00000 0.00574 0.00573 2.10440 A19 2.11910 0.00028 0.00000 0.02568 0.01731 2.13641 A20 2.10099 -0.00075 0.00000 0.00644 0.00623 2.10723 A21 1.78403 -0.00969 0.00000 -0.05889 -0.05855 1.72548 A22 2.04016 0.00052 0.00000 -0.00256 -0.00359 2.03658 A23 1.49247 0.00338 0.00000 -0.10429 -0.10365 1.38882 A24 1.62892 0.00665 0.00000 0.03434 0.03515 1.66407 A25 1.92039 -0.00285 0.00000 -0.02694 -0.02707 1.89332 A26 1.99807 -0.00204 0.00000 0.03978 0.03949 2.03756 A27 1.27607 0.01518 0.00000 -0.01844 -0.02032 1.25575 A28 2.21370 0.00227 0.00000 0.01725 0.01657 2.23027 A29 1.88387 -0.00381 0.00000 -0.03708 -0.03629 1.84758 A30 1.94673 -0.00363 0.00000 0.00255 0.00234 1.94907 A31 2.03395 -0.01038 0.00000 0.01612 0.01501 2.04896 A32 2.05595 -0.00059 0.00000 0.01081 0.01072 2.06668 A33 2.02753 -0.00116 0.00000 -0.01588 -0.01545 2.01208 A34 1.60346 0.00666 0.00000 -0.02323 -0.02158 1.58188 A35 1.65825 0.00769 0.00000 0.00897 0.00818 1.66643 A36 1.99974 -0.00023 0.00000 0.00402 0.00397 2.00371 D1 0.02005 0.00024 0.00000 0.01437 0.01422 0.03427 D2 -3.13493 -0.00004 0.00000 0.00294 0.00310 -3.13183 D3 -3.12070 0.00032 0.00000 0.01636 0.01618 -3.10452 D4 0.00750 0.00004 0.00000 0.00493 0.00506 0.01256 D5 -0.00177 0.00004 0.00000 -0.00031 -0.00053 -0.00230 D6 -3.14087 0.00004 0.00000 0.00148 0.00154 -3.13934 D7 3.13899 -0.00004 0.00000 -0.00230 -0.00247 3.13651 D8 -0.00012 -0.00004 0.00000 -0.00052 -0.00040 -0.00052 D9 -0.01629 -0.00030 0.00000 -0.01347 -0.01286 -0.02915 D10 -3.12999 -0.00003 0.00000 0.00878 0.00915 -3.12084 D11 3.13860 -0.00002 0.00000 -0.00218 -0.00191 3.13669 D12 0.02491 0.00025 0.00000 0.02008 0.02010 0.04501 D13 -0.00526 0.00011 0.00000 -0.00098 -0.00160 -0.00687 D14 -3.11811 0.00055 0.00000 0.02220 0.02092 -3.09719 D15 3.10594 -0.00024 0.00000 -0.02602 -0.02702 3.07892 D16 -0.00690 0.00020 0.00000 -0.00284 -0.00449 -0.01139 D17 2.93112 -0.00116 0.00000 -0.10309 -0.10550 2.82562 D18 -1.47183 -0.00013 0.00000 -0.11490 -0.11594 -1.58777 D19 0.99830 -0.00311 0.00000 -0.11507 -0.11577 0.88253 D20 -0.18054 -0.00083 0.00000 -0.07852 -0.08063 -0.26117 D21 1.69970 0.00020 0.00000 -0.09033 -0.09107 1.60862 D22 -2.11335 -0.00278 0.00000 -0.09050 -0.09091 -2.20426 D23 0.02342 0.00015 0.00000 0.01482 0.01504 0.03846 D24 -3.13510 0.00000 0.00000 0.00313 0.00306 -3.13204 D25 3.13708 -0.00020 0.00000 -0.00719 -0.00598 3.13110 D26 -0.02144 -0.00035 0.00000 -0.01889 -0.01796 -0.03940 D27 -1.46854 0.00232 0.00000 0.20444 0.20537 -1.26317 D28 1.90859 0.00200 0.00000 0.05528 0.05538 1.96397 D29 0.14070 0.00043 0.00000 0.04938 0.04869 0.18939 D30 1.70173 0.00273 0.00000 0.22734 0.22746 1.92919 D31 -1.20432 0.00241 0.00000 0.07818 0.07747 -1.12685 D32 -2.97221 0.00085 0.00000 0.07228 0.07078 -2.90144 D33 -0.01999 -0.00024 0.00000 -0.01425 -0.01404 -0.03402 D34 3.11911 -0.00025 0.00000 -0.01605 -0.01614 3.10298 D35 3.13873 -0.00009 0.00000 -0.00232 -0.00175 3.13698 D36 -0.00535 -0.00010 0.00000 -0.00412 -0.00385 -0.00920 D37 -1.96901 -0.00257 0.00000 -0.02136 -0.02232 -1.99133 D38 1.69391 0.00069 0.00000 -0.07271 -0.07414 1.61978 D39 -0.16418 -0.00148 0.00000 -0.06121 -0.06100 -0.22518 D40 0.14625 -0.00197 0.00000 -0.01882 -0.01663 0.12962 D41 -2.47400 0.00129 0.00000 -0.07018 -0.06845 -2.54245 D42 1.95109 -0.00088 0.00000 -0.05868 -0.05531 1.89578 D43 2.18372 -0.00175 0.00000 -0.02607 -0.02609 2.15762 D44 -0.43654 0.00150 0.00000 -0.07743 -0.07791 -0.51445 D45 -2.29463 -0.00067 0.00000 -0.06593 -0.06477 -2.35941 D46 0.17216 0.00123 0.00000 0.06703 0.06666 0.23882 D47 -1.96652 0.00155 0.00000 0.06283 0.06210 -1.90442 D48 2.31177 0.00044 0.00000 0.06069 0.05996 2.37173 D49 2.02464 0.00281 0.00000 0.04174 0.04176 2.06641 D50 -0.11405 0.00312 0.00000 0.03754 0.03721 -0.07684 D51 -2.11894 0.00201 0.00000 0.03540 0.03507 -2.08387 D52 -1.75168 -0.00188 0.00000 0.02984 0.03015 -1.72154 D53 2.39282 -0.00156 0.00000 0.02563 0.02559 2.41841 D54 0.38792 -0.00267 0.00000 0.02349 0.02345 0.41138 Item Value Threshold Converged? Maximum Force 0.042828 0.000450 NO RMS Force 0.006413 0.000300 NO Maximum Displacement 0.227445 0.001800 NO RMS Displacement 0.067377 0.001200 NO Predicted change in Energy= 2.381730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512588 -2.835324 0.161631 2 6 0 0.269566 -3.435313 0.070069 3 6 0 -0.925436 -2.677923 -0.068861 4 6 0 -0.815604 -1.261818 -0.075986 5 6 0 0.466155 -0.666219 0.062743 6 6 0 1.613565 -1.431473 0.159426 7 1 0 2.413475 -3.442494 0.232772 8 1 0 0.195811 -4.523342 0.081416 9 1 0 0.533280 0.421860 0.064515 10 1 0 2.590799 -0.957533 0.229258 11 6 0 -1.949898 -0.403486 -0.156154 12 1 0 -2.517516 -0.284694 -1.056985 13 1 0 -2.227698 0.217667 0.674233 14 16 0 -4.032407 -2.374180 0.272231 15 8 0 -4.805189 -2.483985 -0.924680 16 8 0 -4.471233 -2.562269 1.615796 17 6 0 -2.153588 -3.444014 -0.125504 18 1 0 -2.523050 -3.756378 -1.097064 19 1 0 -2.281254 -4.177090 0.668822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383284 0.000000 3 C 2.453948 1.421609 0.000000 4 C 2.820081 2.433723 1.420376 0.000000 5 C 2.410356 2.776074 2.449653 1.420173 0.000000 6 C 1.407480 2.414476 2.837654 2.446439 1.382574 7 H 1.088722 2.150086 3.438586 3.908661 3.395389 8 H 2.142368 1.090585 2.164566 3.418373 3.866631 9 H 3.402605 3.866182 3.428454 2.161944 1.090149 10 H 2.166382 3.398950 3.925879 3.433562 2.150978 11 C 4.243068 3.764196 2.496038 1.424705 2.440134 12 H 4.922649 4.354822 3.039515 2.194000 3.209618 13 H 4.855229 4.466051 3.260754 2.178466 2.900349 14 S 5.565236 4.435521 3.140362 3.421465 4.816438 15 O 6.420109 5.258107 3.977753 4.258023 5.662715 16 O 6.164030 5.062278 3.927356 4.232839 5.512240 17 C 3.727438 2.431049 1.448607 2.560202 3.822910 18 H 4.326549 3.043680 2.184637 3.190737 4.453042 19 H 4.055960 2.723127 2.151725 3.346891 4.499089 6 7 8 9 10 6 C 0.000000 7 H 2.165512 0.000000 8 H 3.402318 2.471675 0.000000 9 H 2.147292 4.300776 4.956732 0.000000 10 H 1.088339 2.491282 4.298002 2.482589 0.000000 11 C 3.722179 5.331590 4.651206 2.626036 4.590582 12 H 4.456522 5.995819 5.159867 3.326310 5.310557 13 H 4.211887 5.927238 5.357424 2.834864 4.979660 14 S 5.725244 6.533930 4.746907 5.357843 6.773152 15 O 6.594199 7.373435 5.493742 6.158059 7.639520 16 O 6.358025 7.077200 5.289748 6.029648 7.373600 17 C 4.280531 4.581094 2.593730 4.711725 5.368208 18 H 4.908721 5.122135 3.060923 5.305478 5.978639 19 H 4.792443 4.771818 2.569200 5.425600 5.856250 11 12 13 14 15 11 C 0.000000 12 H 1.071354 0.000000 13 H 1.073568 1.825782 0.000000 14 S 2.898964 2.903043 3.183747 0.000000 15 O 3.615494 3.176135 4.061884 1.428931 0.000000 16 O 3.762616 4.018472 3.694324 1.425873 2.563527 17 C 3.047497 3.313820 3.748731 2.198340 2.931096 18 H 3.529263 3.471919 4.360936 2.462437 2.618560 19 H 3.876915 4.264384 4.395086 2.544466 3.431632 16 17 18 19 16 O 0.000000 17 C 3.030030 0.000000 18 H 3.546959 1.085358 0.000000 19 H 2.881044 1.088418 1.831343 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 3.188121 -0.968639 0.086786 2 6 0 1.896770 -1.440820 -0.064646 3 6 0 0.783203 -0.565898 -0.188949 4 6 0 1.026969 0.831558 -0.117099 5 6 0 2.355165 1.293214 0.082042 6 6 0 3.421779 0.417233 0.162689 7 1 0 4.025100 -1.662462 0.145003 8 1 0 1.719898 -2.515846 -0.113751 9 1 0 2.525087 2.368249 0.144099 10 1 0 4.437280 0.790790 0.279714 11 6 0 -0.018218 1.797946 -0.175938 12 1 0 -0.547237 2.017139 -1.081417 13 1 0 -0.258409 2.399190 0.680427 14 16 0 -2.289109 0.017086 0.098976 15 8 0 -3.035893 0.044068 -1.118985 16 8 0 -2.780268 -0.197114 1.420337 17 6 0 -0.510053 -1.206422 -0.314168 18 1 0 -0.880837 -1.431204 -1.309152 19 1 0 -0.728268 -1.963888 0.436354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3218062 0.5378794 0.4862644 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 327.2332137035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.014593 -0.001449 0.006325 Ang= -1.83 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) = 0.675253062686E-01 A.U. after 20 cycles NFock= 19 Conv=0.42D-08 -V/T= 1.0020 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 -0.002669286 -0.004821982 0.000029203 2 6 0.004931467 -0.001458141 0.005764080 3 6 -0.009563551 -0.006093281 -0.004466820 4 6 -0.012811729 0.005570748 -0.003495370 5 6 0.006339505 0.000931646 0.006293690 6 6 -0.002299991 0.005483046 -0.000139601 7 1 0.000274546 -0.000062899 -0.000363964 8 1 0.000038620 -0.000173523 -0.000173150 9 1 -0.000002848 0.000195540 -0.000116364 10 1 0.000256267 0.000011382 -0.000278851 11 6 -0.020983638 -0.023899558 0.005781816 12 1 -0.002128886 -0.003815363 -0.000076711 13 1 0.006068251 0.007313980 -0.002856646 14 16 0.052439057 0.009377689 -0.008042126 15 8 0.000886100 -0.000019517 0.003947862 16 8 0.001287270 -0.000730105 -0.003604749 17 6 -0.029161609 0.016646922 0.006768807 18 1 0.002087542 0.001070367 -0.001500695 19 1 0.005012914 -0.005526949 -0.003470411 ------------------------------------------------------------------- Cartesian Forces: Max 0.052439057 RMS 0.010180679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030694762 RMS 0.004917554 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 --- -0.04637 -0.00365 0.00310 0.01058 0.01122 Eigenvalues --- 0.01217 0.01262 0.01405 0.01775 0.02156 Eigenvalues --- 0.02223 0.02675 0.02745 0.02788 0.03011 Eigenvalues --- 0.03261 0.03459 0.03849 0.04075 0.05598 Eigenvalues --- 0.06132 0.06961 0.07157 0.07966 0.08969 Eigenvalues --- 0.10851 0.10972 0.11007 0.12823 0.13537 Eigenvalues --- 0.14918 0.15427 0.15767 0.24653 0.24853 Eigenvalues --- 0.24946 0.25454 0.25748 0.26646 0.26655 Eigenvalues --- 0.27861 0.28305 0.32857 0.33664 0.40386 Eigenvalues --- 0.42374 0.48083 0.52568 0.53110 0.54134 Eigenvalues --- 0.69513 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 A23 1 0.69445 0.46144 0.23875 0.22687 -0.15893 A27 D18 D21 A34 A35 1 -0.15743 -0.15539 -0.14078 -0.11292 -0.08865 RFO step: Lambda0=1.825635797D-02 Lambda=-3.19285267D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.09633685 RMS(Int)= 0.01537929 Iteration 2 RMS(Cart)= 0.01670328 RMS(Int)= 0.00183672 Iteration 3 RMS(Cart)= 0.00043457 RMS(Int)= 0.00177949 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00177949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00205 0.00000 -0.03468 -0.03453 2.57950 R2 2.65975 0.00451 0.00000 0.03875 0.03909 2.69884 R3 2.05739 0.00024 0.00000 0.00118 0.00118 2.05856 R4 2.68645 0.00402 0.00000 0.04113 0.04098 2.72743 R5 2.06091 0.00017 0.00000 0.00150 0.00150 2.06241 R6 2.68412 0.00491 0.00000 0.00304 0.00307 2.68719 R7 2.73747 -0.00786 0.00000 -0.04676 -0.04620 2.69127 R8 2.68374 0.00504 0.00000 0.04706 0.04688 2.73062 R9 2.69230 -0.00801 0.00000 -0.05203 -0.05218 2.64012 R10 2.61269 -0.00254 0.00000 -0.03759 -0.03740 2.57529 R11 2.06008 0.00019 0.00000 0.00126 0.00126 2.06134 R12 2.05666 0.00022 0.00000 0.00097 0.00097 2.05764 R13 2.02457 0.00077 0.00000 0.01219 0.01219 2.03675 R14 2.02875 0.00045 0.00000 0.01235 0.01235 2.04110 R15 5.47825 -0.03069 0.00000 0.08342 0.08272 5.56097 R16 2.70029 -0.00378 0.00000 0.00092 0.00092 2.70120 R17 2.69451 -0.00370 0.00000 -0.00357 -0.00357 2.69094 R18 4.15426 -0.03025 0.00000 -0.04043 -0.04002 4.11425 R19 2.05103 0.00032 0.00000 0.00172 0.00172 2.05275 R20 2.05681 0.00060 0.00000 0.00709 0.00709 2.06390 A1 2.09092 0.00083 0.00000 0.00167 0.00167 2.09259 A2 2.10134 -0.00033 0.00000 0.01254 0.01253 2.11387 A3 2.09092 -0.00051 0.00000 -0.01421 -0.01422 2.07670 A4 2.13028 -0.00026 0.00000 0.00644 0.00593 2.13621 A5 2.08611 0.00009 0.00000 0.00875 0.00893 2.09504 A6 2.06654 0.00016 0.00000 -0.01562 -0.01545 2.05109 A7 2.05630 -0.00032 0.00000 -0.00826 -0.00807 2.04824 A8 2.02055 -0.00023 0.00000 -0.00140 -0.00009 2.02046 A9 2.20510 0.00053 0.00000 0.00759 0.00521 2.21031 A10 2.07993 -0.00105 0.00000 -0.00740 -0.00703 2.07290 A11 2.14049 0.00250 0.00000 0.02439 0.02112 2.16161 A12 2.06167 -0.00148 0.00000 -0.01876 -0.01651 2.04516 A13 2.12201 -0.00007 0.00000 0.00555 0.00496 2.12698 A14 2.06499 0.00000 0.00000 -0.01664 -0.01639 2.04860 A15 2.09582 0.00007 0.00000 0.01066 0.01085 2.10667 A16 2.08592 0.00083 0.00000 0.00061 0.00065 2.08657 A17 2.09286 -0.00051 0.00000 -0.01420 -0.01422 2.07864 A18 2.10440 -0.00033 0.00000 0.01359 0.01357 2.11797 A19 2.13641 0.00028 0.00000 0.02215 0.01182 2.14823 A20 2.10723 -0.00122 0.00000 -0.00387 -0.00214 2.10509 A21 1.72548 -0.00648 0.00000 -0.05295 -0.05325 1.67223 A22 2.03658 0.00083 0.00000 -0.01367 -0.00686 2.02971 A23 1.38882 0.00112 0.00000 -0.14311 -0.14091 1.24791 A24 1.66407 0.00720 0.00000 0.14231 0.14212 1.80619 A25 1.89332 -0.00205 0.00000 -0.05837 -0.05791 1.83541 A26 2.03756 -0.00048 0.00000 0.06816 0.06795 2.10551 A27 1.25575 0.01010 0.00000 -0.00651 -0.01029 1.24546 A28 2.23027 0.00100 0.00000 0.01036 0.00991 2.24017 A29 1.84758 -0.00245 0.00000 -0.04786 -0.04692 1.80066 A30 1.94907 -0.00240 0.00000 0.01633 0.01593 1.96500 A31 2.04896 -0.00747 0.00000 -0.02005 -0.02273 2.02623 A32 2.06668 -0.00049 0.00000 0.02570 0.02509 2.09177 A33 2.01208 -0.00135 0.00000 -0.01637 -0.01519 1.99689 A34 1.58188 0.00496 0.00000 -0.02688 -0.02440 1.55748 A35 1.66643 0.00661 0.00000 0.04134 0.04113 1.70756 A36 2.00371 -0.00038 0.00000 -0.00510 -0.00502 1.99869 D1 0.03427 0.00038 0.00000 0.02522 0.02513 0.05940 D2 -3.13183 -0.00007 0.00000 0.00430 0.00444 -3.12739 D3 -3.10452 0.00051 0.00000 0.02879 0.02867 -3.07585 D4 0.01256 0.00006 0.00000 0.00788 0.00798 0.02054 D5 -0.00230 0.00008 0.00000 0.00115 0.00090 -0.00140 D6 -3.13934 0.00007 0.00000 0.00220 0.00227 -3.13706 D7 3.13651 -0.00005 0.00000 -0.00236 -0.00252 3.13399 D8 -0.00052 -0.00006 0.00000 -0.00131 -0.00115 -0.00168 D9 -0.02915 -0.00052 0.00000 -0.02732 -0.02669 -0.05584 D10 -3.12084 -0.00004 0.00000 0.01428 0.01489 -3.10595 D11 3.13669 -0.00008 0.00000 -0.00695 -0.00682 3.12988 D12 0.04501 0.00040 0.00000 0.03464 0.03476 0.07977 D13 -0.00687 0.00027 0.00000 0.00423 0.00364 -0.00323 D14 -3.09719 0.00089 0.00000 0.04625 0.04511 -3.05208 D15 3.07892 -0.00030 0.00000 -0.04264 -0.04328 3.03565 D16 -0.01139 0.00032 0.00000 -0.00062 -0.00181 -0.01320 D17 2.82562 -0.00225 0.00000 -0.17941 -0.18141 2.64421 D18 -1.58777 -0.00137 0.00000 -0.21176 -0.21328 -1.80105 D19 0.88253 -0.00474 0.00000 -0.20808 -0.20868 0.67385 D20 -0.26117 -0.00169 0.00000 -0.13318 -0.13492 -0.39609 D21 1.60862 -0.00082 0.00000 -0.16553 -0.16679 1.44184 D22 -2.20426 -0.00419 0.00000 -0.16185 -0.16219 -2.36645 D23 0.03846 0.00017 0.00000 0.02139 0.02150 0.05996 D24 -3.13204 -0.00003 0.00000 0.00438 0.00429 -3.12775 D25 3.13110 -0.00031 0.00000 -0.01747 -0.01611 3.11499 D26 -0.03940 -0.00051 0.00000 -0.03448 -0.03332 -0.07272 D27 -1.26317 0.00362 0.00000 0.28613 0.28669 -0.97647 D28 1.96397 0.00508 0.00000 0.22058 0.22046 2.18444 D29 0.18939 0.00094 0.00000 0.08516 0.08517 0.27456 D30 1.92919 0.00422 0.00000 0.32743 0.32731 2.25650 D31 -1.12685 0.00569 0.00000 0.26188 0.26108 -0.86578 D32 -2.90144 0.00155 0.00000 0.12646 0.12578 -2.77565 D33 -0.03402 -0.00038 0.00000 -0.02442 -0.02421 -0.05823 D34 3.10298 -0.00036 0.00000 -0.02556 -0.02568 3.07729 D35 3.13698 -0.00017 0.00000 -0.00668 -0.00599 3.13099 D36 -0.00920 -0.00016 0.00000 -0.00781 -0.00746 -0.01667 D37 -1.99133 -0.00276 0.00000 -0.06672 -0.06842 -2.05975 D38 1.61978 -0.00036 0.00000 -0.10269 -0.10480 1.51497 D39 -0.22518 -0.00209 0.00000 -0.10503 -0.10540 -0.33057 D40 0.12962 -0.00161 0.00000 -0.04781 -0.04274 0.08689 D41 -2.54245 0.00078 0.00000 -0.08377 -0.07912 -2.62158 D42 1.89578 -0.00094 0.00000 -0.08611 -0.07971 1.81606 D43 2.15762 -0.00190 0.00000 -0.08631 -0.08830 2.06933 D44 -0.51445 0.00050 0.00000 -0.12227 -0.12469 -0.63914 D45 -2.35941 -0.00123 0.00000 -0.12461 -0.12528 -2.48468 D46 0.23882 0.00183 0.00000 0.11419 0.11357 0.35239 D47 -1.90442 0.00191 0.00000 0.10763 0.10636 -1.79806 D48 2.37173 0.00136 0.00000 0.11339 0.11238 2.48411 D49 2.06641 0.00238 0.00000 0.06281 0.06278 2.12918 D50 -0.07684 0.00246 0.00000 0.05625 0.05556 -0.02127 D51 -2.08387 0.00191 0.00000 0.06201 0.06158 -2.02229 D52 -1.72154 -0.00108 0.00000 0.04474 0.04512 -1.67641 D53 2.41841 -0.00100 0.00000 0.03817 0.03791 2.45631 D54 0.41138 -0.00155 0.00000 0.04393 0.04392 0.45530 Item Value Threshold Converged? Maximum Force 0.030695 0.000450 NO RMS Force 0.004918 0.000300 NO Maximum Displacement 0.356214 0.001800 NO RMS Displacement 0.107123 0.001200 NO Predicted change in Energy=-1.503216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474986 -2.847600 0.227845 2 6 0 0.251377 -3.435987 0.086993 3 6 0 -0.952099 -2.672583 -0.140938 4 6 0 -0.835633 -1.255374 -0.146803 5 6 0 0.463421 -0.663427 0.076868 6 6 0 1.584878 -1.423673 0.223622 7 1 0 2.378200 -3.446448 0.338571 8 1 0 0.163101 -4.523669 0.103208 9 1 0 0.524396 0.425674 0.080828 10 1 0 2.567833 -0.968134 0.332639 11 6 0 -1.923919 -0.385511 -0.250921 12 1 0 -2.631687 -0.423239 -1.062894 13 1 0 -2.085521 0.384305 0.489279 14 16 0 -3.974797 -2.395957 0.390736 15 8 0 -4.800651 -2.472271 -0.773468 16 8 0 -4.327523 -2.666537 1.743547 17 6 0 -2.157521 -3.426678 -0.221775 18 1 0 -2.610636 -3.619659 -1.189984 19 1 0 -2.215838 -4.261239 0.480322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365012 0.000000 3 C 2.461174 1.443293 0.000000 4 C 2.830990 2.447718 1.421999 0.000000 5 C 2.411777 2.780675 2.467356 1.444981 0.000000 6 C 1.428167 2.417912 2.851128 2.454468 1.362783 7 H 1.089345 2.141676 3.452490 3.919835 3.388225 8 H 2.132085 1.091379 2.174810 3.426620 3.871997 9 H 3.411680 3.871306 3.439247 2.174263 1.090814 10 H 2.176623 3.393613 3.939460 3.449051 2.141686 11 C 4.224176 3.761849 2.487414 1.397094 2.425711 12 H 4.940475 4.325616 2.954753 2.181165 3.307029 13 H 4.815680 4.496394 3.320600 2.157631 2.786562 14 S 5.470891 4.362851 3.081542 3.382932 4.774719 15 O 6.366091 5.214607 3.905326 4.194629 5.630758 16 O 5.999938 4.929762 3.865852 4.214037 5.453752 17 C 3.705752 2.428624 1.424161 2.543141 3.820219 18 H 4.393020 3.139351 2.179035 3.135076 4.449050 19 H 3.960342 2.631140 2.122929 3.366523 4.503938 6 7 8 9 10 6 C 0.000000 7 H 2.175819 0.000000 8 H 3.412613 2.474361 0.000000 9 H 2.136609 4.300738 4.962564 0.000000 10 H 1.088854 2.485565 4.298512 2.486312 0.000000 11 C 3.689801 5.312726 4.648163 2.600447 4.566819 12 H 4.520554 6.016881 5.097466 3.462602 5.411047 13 H 4.100145 5.884062 5.412353 2.642009 4.848436 14 S 5.646525 6.439473 4.661762 5.319810 6.696869 15 O 6.547421 7.329498 5.442024 6.122420 7.601346 16 O 6.229877 6.895574 5.128875 5.988950 7.240247 17 C 4.268015 4.570245 2.587333 4.703707 5.355444 18 H 4.941960 5.220628 3.191112 5.273339 6.013777 19 H 4.750065 4.667886 2.422898 5.443862 5.809463 11 12 13 14 15 11 C 0.000000 12 H 1.077802 0.000000 13 H 1.080105 1.832939 0.000000 14 S 2.942739 2.794387 3.362875 0.000000 15 O 3.592103 2.997784 4.138416 1.429416 0.000000 16 O 3.867595 3.972954 3.988408 1.423984 2.568454 17 C 3.050265 3.154831 3.877418 2.177165 2.863807 18 H 3.437024 3.199015 4.373488 2.420135 2.507219 19 H 3.954896 4.157487 4.647381 2.565393 3.384325 16 17 18 19 16 O 0.000000 17 C 3.024767 0.000000 18 H 3.530120 1.086270 0.000000 19 H 2.932239 1.092170 1.832324 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 3.120395 -1.013034 0.116458 2 6 0 1.847822 -1.448222 -0.116843 3 6 0 0.742517 -0.539735 -0.306697 4 6 0 1.009178 0.850650 -0.173281 5 6 0 2.353748 1.273471 0.145032 6 6 0 3.381172 0.384570 0.251954 7 1 0 3.949605 -1.714951 0.196429 8 1 0 1.643795 -2.516517 -0.207550 9 1 0 2.529990 2.344309 0.255125 10 1 0 4.401806 0.717597 0.433618 11 6 0 0.024650 1.840481 -0.226284 12 1 0 -0.649839 1.955433 -1.059056 13 1 0 -0.083846 2.552021 0.579052 14 16 0 -2.252567 0.016634 0.157874 15 8 0 -3.034295 0.138740 -1.032596 16 8 0 -2.686261 -0.336891 1.467324 17 6 0 -0.532025 -1.146439 -0.495612 18 1 0 -0.963732 -1.198700 -1.491042 19 1 0 -0.706991 -2.030582 0.121245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2604057 0.5510993 0.4977677 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 328.1084327031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.023434 -0.003042 0.003251 Ang= -2.73 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) = 0.522895541083E-01 A.U. after 19 cycles NFock= 18 Conv=0.69D-08 -V/T= 1.0015 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 -0.001041437 -0.005082705 0.000025956 2 6 0.004056000 -0.002894712 0.007857111 3 6 -0.011307359 -0.015613874 -0.005441158 4 6 -0.014361222 0.018447441 -0.004659249 5 6 0.005825607 0.002363102 0.007847741 6 6 -0.000216888 0.005241961 -0.000017538 7 1 0.000283244 0.000151327 -0.000207494 8 1 -0.000122092 -0.000104621 -0.000079765 9 1 -0.000139594 0.000149800 -0.000076901 10 1 0.000263953 -0.000213413 -0.000054725 11 6 -0.009123539 -0.019873231 0.005085613 12 1 -0.003299847 -0.004780014 0.004488869 13 1 0.006349855 0.007479535 -0.008495109 14 16 0.025886032 0.008678644 -0.005039799 15 8 -0.000840666 0.000666476 0.002365773 16 8 0.001024760 -0.000973596 -0.001211334 17 6 -0.004054405 0.008273317 0.004154354 18 1 -0.001643892 0.004089718 -0.000735897 19 1 0.002461490 -0.006005154 -0.005806448 ------------------------------------------------------------------- Cartesian Forces: Max 0.025886032 RMS 0.007154086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017812640 RMS 0.003667553 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 --- -0.05159 -0.00201 0.00321 0.01065 0.01146 Eigenvalues --- 0.01247 0.01268 0.01755 0.01775 0.02135 Eigenvalues --- 0.02220 0.02664 0.02744 0.02787 0.03014 Eigenvalues --- 0.03241 0.03556 0.03814 0.04056 0.05404 Eigenvalues --- 0.06044 0.06915 0.07145 0.07952 0.08962 Eigenvalues --- 0.10842 0.10970 0.11002 0.12439 0.13268 Eigenvalues --- 0.14848 0.15412 0.15726 0.24619 0.24849 Eigenvalues --- 0.24945 0.25385 0.25739 0.26643 0.26650 Eigenvalues --- 0.27859 0.28304 0.32480 0.33655 0.40386 Eigenvalues --- 0.42374 0.48003 0.52524 0.53096 0.54120 Eigenvalues --- 0.69511 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D18 1 -0.64543 -0.47738 -0.25512 -0.24335 0.18059 D21 A23 A27 A34 D17 1 0.16568 0.16042 0.15316 0.11209 0.10304 RFO step: Lambda0=1.597296895D-03 Lambda=-2.93282151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.08251920 RMS(Int)= 0.00529668 Iteration 2 RMS(Cart)= 0.00528504 RMS(Int)= 0.00080765 Iteration 3 RMS(Cart)= 0.00004194 RMS(Int)= 0.00080662 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57950 0.00011 0.00000 -0.01280 -0.01269 2.56681 R2 2.69884 0.00595 0.00000 0.02235 0.02252 2.72136 R3 2.05856 0.00013 0.00000 0.00019 0.00019 2.05875 R4 2.72743 0.00524 0.00000 0.02059 0.02053 2.74796 R5 2.06241 0.00011 0.00000 0.00008 0.00008 2.06248 R6 2.68719 0.01326 0.00000 0.02992 0.02946 2.71665 R7 2.69127 -0.00925 0.00000 -0.04799 -0.04817 2.64310 R8 2.73062 0.00665 0.00000 0.02713 0.02704 2.75766 R9 2.64012 -0.01045 0.00000 -0.04291 -0.04307 2.59705 R10 2.57529 0.00019 0.00000 -0.01364 -0.01359 2.56169 R11 2.06134 0.00014 0.00000 0.00012 0.00012 2.06146 R12 2.05764 0.00014 0.00000 0.00027 0.00027 2.05791 R13 2.03675 -0.00105 0.00000 0.00752 0.00752 2.04427 R14 2.04110 -0.00144 0.00000 0.00811 0.00811 2.04921 R15 5.56097 -0.01781 0.00000 -0.21225 -0.21174 5.34923 R16 2.70120 -0.00148 0.00000 0.00214 0.00214 2.70335 R17 2.69094 -0.00122 0.00000 -0.00051 -0.00051 2.69043 R18 4.11425 -0.01104 0.00000 0.00436 0.00411 4.11835 R19 2.05275 0.00062 0.00000 0.00256 0.00256 2.05531 R20 2.06390 0.00072 0.00000 0.00392 0.00392 2.06782 A1 2.09259 0.00150 0.00000 0.00276 0.00278 2.09538 A2 2.11387 -0.00047 0.00000 0.00601 0.00600 2.11987 A3 2.07670 -0.00103 0.00000 -0.00877 -0.00878 2.06792 A4 2.13621 -0.00047 0.00000 0.00057 0.00031 2.13652 A5 2.09504 0.00036 0.00000 0.00638 0.00648 2.10152 A6 2.05109 0.00010 0.00000 -0.00730 -0.00719 2.04390 A7 2.04824 -0.00037 0.00000 -0.00057 -0.00052 2.04772 A8 2.02046 0.00092 0.00000 0.01966 0.02085 2.04131 A9 2.21031 -0.00059 0.00000 -0.02114 -0.02263 2.18768 A10 2.07290 -0.00209 0.00000 -0.01125 -0.01093 2.06197 A11 2.16161 0.00207 0.00000 0.00982 0.00840 2.17001 A12 2.04516 -0.00003 0.00000 -0.00063 0.00012 2.04528 A13 2.12698 -0.00015 0.00000 0.00368 0.00344 2.13042 A14 2.04860 -0.00010 0.00000 -0.00828 -0.00817 2.04043 A15 2.10667 0.00025 0.00000 0.00453 0.00467 2.11135 A16 2.08657 0.00155 0.00000 0.00382 0.00378 2.09035 A17 2.07864 -0.00108 0.00000 -0.00944 -0.00943 2.06921 A18 2.11797 -0.00047 0.00000 0.00564 0.00566 2.12362 A19 2.14823 0.00102 0.00000 0.02194 0.02047 2.16870 A20 2.10509 -0.00130 0.00000 -0.01392 -0.01636 2.08873 A21 1.67223 -0.00332 0.00000 -0.00665 -0.00830 1.66394 A22 2.02971 0.00025 0.00000 -0.00909 -0.00699 2.02272 A23 1.24791 -0.00113 0.00000 -0.05665 -0.05426 1.19366 A24 1.80619 0.00683 0.00000 0.12674 0.12680 1.93299 A25 1.83541 -0.00201 0.00000 -0.04860 -0.04860 1.78681 A26 2.10551 0.00073 0.00000 0.04305 0.04334 2.14886 A27 1.24546 0.00604 0.00000 0.02856 0.02663 1.27209 A28 2.24017 0.00029 0.00000 -0.00236 -0.00240 2.23778 A29 1.80066 -0.00119 0.00000 -0.01947 -0.01907 1.78159 A30 1.96500 -0.00145 0.00000 0.01077 0.01048 1.97548 A31 2.02623 -0.00600 0.00000 -0.06327 -0.06404 1.96218 A32 2.09177 0.00079 0.00000 0.02542 0.02448 2.11625 A33 1.99689 0.00002 0.00000 0.01033 0.01090 2.00779 A34 1.55748 0.00203 0.00000 -0.01483 -0.01522 1.54226 A35 1.70756 0.00459 0.00000 0.04578 0.04763 1.75518 A36 1.99869 -0.00102 0.00000 -0.01459 -0.01467 1.98402 D1 0.05940 0.00033 0.00000 0.01121 0.01135 0.07075 D2 -3.12739 -0.00005 0.00000 0.00150 0.00137 -3.12602 D3 -3.07585 0.00039 0.00000 0.01130 0.01149 -3.06436 D4 0.02054 0.00001 0.00000 0.00159 0.00151 0.02205 D5 -0.00140 0.00014 0.00000 0.00274 0.00294 0.00154 D6 -3.13706 -0.00004 0.00000 -0.00121 -0.00119 -3.13825 D7 3.13399 0.00009 0.00000 0.00271 0.00285 3.13684 D8 -0.00168 -0.00010 0.00000 -0.00124 -0.00128 -0.00295 D9 -0.05584 -0.00059 0.00000 -0.01753 -0.01801 -0.07385 D10 -3.10595 -0.00004 0.00000 0.00603 0.00593 -3.10002 D11 3.12988 -0.00023 0.00000 -0.00839 -0.00868 3.12120 D12 0.07977 0.00032 0.00000 0.01518 0.01526 0.09503 D13 -0.00323 0.00055 0.00000 0.01065 0.01116 0.00793 D14 -3.05208 0.00123 0.00000 0.03780 0.03880 -3.01328 D15 3.03565 0.00002 0.00000 -0.01323 -0.01231 3.02334 D16 -0.01320 0.00070 0.00000 0.01393 0.01534 0.00213 D17 2.64421 -0.00322 0.00000 -0.11450 -0.11232 2.53189 D18 -1.80105 -0.00437 0.00000 -0.16346 -0.16343 -1.96448 D19 0.67385 -0.00507 0.00000 -0.13791 -0.13705 0.53680 D20 -0.39609 -0.00263 0.00000 -0.08996 -0.08785 -0.48393 D21 1.44184 -0.00378 0.00000 -0.13892 -0.13896 1.30288 D22 -2.36645 -0.00449 0.00000 -0.11337 -0.11258 -2.47903 D23 0.05996 -0.00018 0.00000 0.00242 0.00215 0.06211 D24 -3.12775 -0.00008 0.00000 0.00092 0.00089 -3.12687 D25 3.11499 -0.00069 0.00000 -0.02231 -0.02300 3.09199 D26 -0.07272 -0.00060 0.00000 -0.02381 -0.02427 -0.09699 D27 -0.97647 0.00538 0.00000 0.13603 0.13640 -0.84007 D28 2.18444 0.00736 0.00000 0.20523 0.20426 2.38869 D29 0.27456 0.00174 0.00000 0.06142 0.06217 0.33673 D30 2.25650 0.00615 0.00000 0.16332 0.16435 2.42086 D31 -0.86578 0.00813 0.00000 0.23252 0.23221 -0.63357 D32 -2.77565 0.00252 0.00000 0.08871 0.09012 -2.68553 D33 -0.05823 -0.00029 0.00000 -0.00980 -0.00992 -0.06815 D34 3.07729 -0.00010 0.00000 -0.00581 -0.00571 3.07159 D35 3.13099 -0.00037 0.00000 -0.00792 -0.00826 3.12273 D36 -0.01667 -0.00019 0.00000 -0.00393 -0.00406 -0.02072 D37 -2.05975 -0.00351 0.00000 -0.07726 -0.07703 -2.13678 D38 1.51497 -0.00155 0.00000 -0.05783 -0.05767 1.45730 D39 -0.33057 -0.00285 0.00000 -0.07746 -0.07820 -0.40877 D40 0.08689 -0.00121 0.00000 -0.04638 -0.04502 0.04186 D41 -2.62158 0.00075 0.00000 -0.02695 -0.02567 -2.64724 D42 1.81606 -0.00056 0.00000 -0.04658 -0.04619 1.76987 D43 2.06933 -0.00286 0.00000 -0.09558 -0.09673 1.97259 D44 -0.63914 -0.00090 0.00000 -0.07615 -0.07738 -0.71651 D45 -2.48468 -0.00220 0.00000 -0.09578 -0.09790 -2.58258 D46 0.35239 0.00263 0.00000 0.08302 0.08383 0.43622 D47 -1.79806 0.00237 0.00000 0.08151 0.08149 -1.71658 D48 2.48411 0.00288 0.00000 0.09619 0.09655 2.58066 D49 2.12918 0.00185 0.00000 0.04165 0.04203 2.17121 D50 -0.02127 0.00160 0.00000 0.04014 0.03969 0.01842 D51 -2.02229 0.00211 0.00000 0.05482 0.05476 -1.96753 D52 -1.67641 -0.00022 0.00000 0.02916 0.02967 -1.64674 D53 2.45631 -0.00047 0.00000 0.02765 0.02734 2.48365 D54 0.45530 0.00004 0.00000 0.04233 0.04240 0.49770 Item Value Threshold Converged? Maximum Force 0.017813 0.000450 NO RMS Force 0.003668 0.000300 NO Maximum Displacement 0.311527 0.001800 NO RMS Displacement 0.084847 0.001200 NO Predicted change in Energy=-1.820342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454144 -2.850474 0.275987 2 6 0 0.251069 -3.455589 0.098739 3 6 0 -0.962656 -2.707991 -0.188552 4 6 0 -0.869461 -1.273428 -0.189491 5 6 0 0.429405 -0.667890 0.085820 6 6 0 1.546760 -1.413393 0.268488 7 1 0 2.365910 -3.429125 0.419992 8 1 0 0.171970 -4.543970 0.117863 9 1 0 0.474192 0.422036 0.094078 10 1 0 2.523952 -0.953970 0.409711 11 6 0 -1.946531 -0.426799 -0.298318 12 1 0 -2.726649 -0.526254 -1.041135 13 1 0 -2.006643 0.449878 0.337085 14 16 0 -3.874235 -2.353594 0.466033 15 8 0 -4.758374 -2.365611 -0.658521 16 8 0 -4.172496 -2.659276 1.824177 17 6 0 -2.148154 -3.441881 -0.299339 18 1 0 -2.667556 -3.534675 -1.250410 19 1 0 -2.192278 -4.346003 0.315469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358297 0.000000 3 C 2.465161 1.454155 0.000000 4 C 2.846557 2.469917 1.437587 0.000000 5 C 2.418662 2.793427 2.484980 1.459289 0.000000 6 C 1.440082 2.424498 2.860426 2.463221 1.355590 7 H 1.089446 2.139265 3.459727 3.935241 3.389121 8 H 2.130000 1.091419 2.179928 3.446083 3.884752 9 H 3.420923 3.884041 3.455644 2.181837 1.090877 10 H 2.181536 3.394230 3.948537 3.460687 2.138662 11 C 4.215284 3.763067 2.486744 1.374301 2.418834 12 H 4.961436 4.329795 2.932328 2.175481 3.354216 13 H 4.782584 4.517383 3.367245 2.130786 2.692001 14 S 5.354869 4.285724 3.005224 3.259622 4.637615 15 O 6.301093 5.182279 3.839996 4.066510 5.509025 16 O 5.838880 4.814476 3.789001 4.109194 5.307070 17 C 3.695580 2.432062 1.398669 2.519785 3.806204 18 H 4.448194 3.216338 2.172012 3.077651 4.426640 19 H 3.941390 2.609551 2.109287 3.383127 4.522662 6 7 8 9 10 6 C 0.000000 7 H 2.181086 0.000000 8 H 3.422462 2.479421 0.000000 9 H 2.132984 4.303052 4.975250 0.000000 10 H 1.088999 2.480217 4.301755 2.488882 0.000000 11 C 3.673924 5.303497 4.648908 2.595072 4.556801 12 H 4.556771 6.041168 5.087958 3.526096 5.464130 13 H 4.012875 5.845747 5.452791 2.492864 4.743666 14 S 5.505469 6.332321 4.614189 5.172165 6.549726 15 O 6.443662 7.283521 5.445761 5.976381 7.494407 16 O 6.056590 6.731653 5.033683 5.837759 7.053453 17 C 4.253185 4.571036 2.602236 4.686292 5.340509 18 H 4.956546 5.304447 3.309646 5.228173 6.030573 19 H 4.752138 4.650663 2.380737 5.467474 5.810129 11 12 13 14 15 11 C 0.000000 12 H 1.081783 0.000000 13 H 1.084395 1.835956 0.000000 14 S 2.830691 2.632049 3.371051 0.000000 15 O 3.434414 2.767225 4.060817 1.430549 0.000000 16 O 3.800508 3.853605 4.070528 1.423712 2.567739 17 C 3.021816 3.063626 3.945992 2.179339 2.846158 18 H 3.329452 3.016271 4.339771 2.407738 2.467501 19 H 3.974580 4.088571 4.799521 2.611769 3.384591 16 17 18 19 16 O 0.000000 17 C 3.036404 0.000000 18 H 3.533306 1.087624 0.000000 19 H 3.007077 1.094245 1.826504 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 3.083946 -0.988448 0.147583 2 6 0 1.839130 -1.449051 -0.140941 3 6 0 0.715847 -0.558594 -0.385664 4 6 0 0.943175 0.851260 -0.220462 5 6 0 2.278657 1.292118 0.168969 6 6 0 3.311245 0.424671 0.306535 7 1 0 3.929565 -1.666376 0.258188 8 1 0 1.657443 -2.519873 -0.248302 9 1 0 2.425074 2.364852 0.302440 10 1 0 4.319462 0.767365 0.534522 11 6 0 -0.043352 1.806684 -0.271773 12 1 0 -0.793376 1.866426 -1.049043 13 1 0 -0.050906 2.610228 0.456357 14 16 0 -2.177304 0.007195 0.198227 15 8 0 -3.004526 0.205427 -0.951937 16 8 0 -2.566789 -0.414333 1.501136 17 6 0 -0.526714 -1.155572 -0.622166 18 1 0 -1.006996 -1.092148 -1.595938 19 1 0 -0.684486 -2.112747 -0.115910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2195643 0.5738073 0.5175159 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 329.7125235055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.009604 -0.003295 -0.004255 Ang= -1.26 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) = 0.357290095770E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0010 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 -0.000112959 -0.001523908 -0.000069990 2 6 0.001089576 -0.001280724 0.006174935 3 6 -0.000825358 -0.006066045 -0.002459659 4 6 -0.002311681 0.008684138 -0.002352091 5 6 0.002087424 0.000906560 0.005756163 6 6 0.000343048 0.001304637 0.000287295 7 1 0.000129316 0.000220100 0.000050472 8 1 -0.000183260 0.000028521 0.000049387 9 1 -0.000029810 0.000017494 -0.000208011 10 1 0.000141902 -0.000247527 0.000117909 11 6 -0.011396680 -0.009962977 0.002668136 12 1 -0.001774718 -0.002990279 0.005301304 13 1 0.002221098 0.004813291 -0.009131504 14 16 0.015730621 0.006917839 -0.002701881 15 8 -0.001130336 0.001195160 0.002289347 16 8 0.001153613 -0.000656517 -0.000725412 17 6 -0.002983693 -0.001200214 0.001180785 18 1 -0.002609144 0.004563200 -0.000022428 19 1 0.000461041 -0.004722750 -0.006204759 ------------------------------------------------------------------- Cartesian Forces: Max 0.015730621 RMS 0.004219313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012402213 RMS 0.002510171 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 --- -0.05151 0.00142 0.00405 0.01070 0.01166 Eigenvalues --- 0.01258 0.01322 0.01767 0.01982 0.02152 Eigenvalues --- 0.02216 0.02676 0.02744 0.02787 0.03020 Eigenvalues --- 0.03238 0.03551 0.03801 0.04071 0.05326 Eigenvalues --- 0.06144 0.06889 0.07140 0.07931 0.08961 Eigenvalues --- 0.10838 0.10968 0.11001 0.12120 0.13162 Eigenvalues --- 0.14790 0.15406 0.15695 0.24697 0.24850 Eigenvalues --- 0.24944 0.25360 0.25837 0.26639 0.26647 Eigenvalues --- 0.27857 0.28302 0.32202 0.33936 0.40386 Eigenvalues --- 0.42379 0.48042 0.52491 0.53094 0.54112 Eigenvalues --- 0.69503 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D18 1 -0.64713 -0.47949 -0.25283 -0.24344 0.18210 D21 A27 A23 A34 D17 1 0.17025 0.15798 0.15336 0.10654 0.10335 RFO step: Lambda0=3.831954920D-04 Lambda=-2.05295431D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.08166383 RMS(Int)= 0.00579131 Iteration 2 RMS(Cart)= 0.00737379 RMS(Int)= 0.00093569 Iteration 3 RMS(Cart)= 0.00001855 RMS(Int)= 0.00093559 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56681 0.00037 0.00000 -0.00395 -0.00376 2.56305 R2 2.72136 0.00200 0.00000 0.01115 0.01137 2.73273 R3 2.05875 0.00000 0.00000 -0.00005 -0.00005 2.05871 R4 2.74796 0.00231 0.00000 0.00892 0.00887 2.75682 R5 2.06248 -0.00001 0.00000 -0.00044 -0.00044 2.06204 R6 2.71665 0.00785 0.00000 0.02214 0.02160 2.73825 R7 2.64310 0.00055 0.00000 -0.01350 -0.01347 2.62963 R8 2.75766 0.00334 0.00000 0.01380 0.01364 2.77130 R9 2.59705 0.00047 0.00000 -0.00339 -0.00374 2.59331 R10 2.56169 0.00093 0.00000 -0.00308 -0.00305 2.55865 R11 2.06146 0.00001 0.00000 -0.00024 -0.00024 2.06122 R12 2.05791 0.00004 0.00000 0.00017 0.00017 2.05808 R13 2.04427 -0.00209 0.00000 -0.00426 -0.00426 2.04002 R14 2.04921 -0.00158 0.00000 0.00318 0.00318 2.05239 R15 5.34923 -0.01240 0.00000 -0.24134 -0.24058 5.10865 R16 2.70335 -0.00111 0.00000 0.00122 0.00122 2.70457 R17 2.69043 -0.00079 0.00000 -0.00023 -0.00023 2.69020 R18 4.11835 -0.00419 0.00000 0.05154 0.05103 4.16938 R19 2.05531 0.00088 0.00000 0.00011 0.00011 2.05542 R20 2.06782 0.00040 0.00000 -0.00198 -0.00198 2.06584 A1 2.09538 0.00085 0.00000 0.00203 0.00215 2.09752 A2 2.11987 -0.00016 0.00000 0.00309 0.00303 2.12290 A3 2.06792 -0.00069 0.00000 -0.00511 -0.00517 2.06275 A4 2.13652 -0.00026 0.00000 -0.00287 -0.00311 2.13341 A5 2.10152 0.00030 0.00000 0.00554 0.00563 2.10715 A6 2.04390 -0.00005 0.00000 -0.00273 -0.00261 2.04129 A7 2.04772 0.00006 0.00000 0.00440 0.00429 2.05201 A8 2.04131 0.00049 0.00000 0.01674 0.01824 2.05955 A9 2.18768 -0.00058 0.00000 -0.02209 -0.02351 2.16418 A10 2.06197 -0.00163 0.00000 -0.00909 -0.00856 2.05341 A11 2.17001 0.00061 0.00000 -0.00062 -0.00228 2.16773 A12 2.04528 0.00095 0.00000 0.00796 0.00886 2.05413 A13 2.13042 0.00001 0.00000 0.00133 0.00099 2.13140 A14 2.04043 -0.00009 0.00000 -0.00240 -0.00225 2.03818 A15 2.11135 0.00009 0.00000 0.00130 0.00150 2.11284 A16 2.09035 0.00096 0.00000 0.00418 0.00412 2.09447 A17 2.06921 -0.00078 0.00000 -0.00601 -0.00598 2.06323 A18 2.12362 -0.00018 0.00000 0.00183 0.00185 2.12548 A19 2.16870 0.00138 0.00000 0.03785 0.03723 2.20593 A20 2.08873 -0.00069 0.00000 -0.02251 -0.02340 2.06533 A21 1.66394 -0.00225 0.00000 0.00061 -0.00187 1.66206 A22 2.02272 -0.00075 0.00000 -0.02002 -0.02005 2.00268 A23 1.19366 -0.00054 0.00000 -0.01481 -0.01226 1.18140 A24 1.93299 0.00431 0.00000 0.08317 0.08376 2.01675 A25 1.78681 -0.00229 0.00000 -0.05013 -0.05043 1.73638 A26 2.14886 0.00087 0.00000 0.03675 0.03733 2.18619 A27 1.27209 0.00524 0.00000 0.03131 0.02854 1.30063 A28 2.23778 0.00027 0.00000 -0.00378 -0.00407 2.23371 A29 1.78159 -0.00090 0.00000 -0.00597 -0.00536 1.77623 A30 1.97548 -0.00107 0.00000 0.00926 0.00940 1.98488 A31 1.96218 -0.00554 0.00000 -0.08140 -0.08194 1.88025 A32 2.11625 0.00118 0.00000 0.02409 0.02257 2.13882 A33 2.00779 0.00083 0.00000 0.02191 0.02203 2.02981 A34 1.54226 0.00110 0.00000 -0.01267 -0.01375 1.52852 A35 1.75518 0.00340 0.00000 0.04150 0.04429 1.79948 A36 1.98402 -0.00123 0.00000 -0.01242 -0.01270 1.97132 D1 0.07075 0.00010 0.00000 0.00063 0.00076 0.07151 D2 -3.12602 -0.00001 0.00000 -0.00085 -0.00117 -3.12719 D3 -3.06436 0.00008 0.00000 -0.00101 -0.00073 -3.06509 D4 0.02205 -0.00003 0.00000 -0.00249 -0.00266 0.01939 D5 0.00154 0.00013 0.00000 0.00309 0.00346 0.00500 D6 -3.13825 -0.00006 0.00000 -0.00136 -0.00132 -3.13957 D7 3.13684 0.00015 0.00000 0.00471 0.00492 -3.14142 D8 -0.00295 -0.00004 0.00000 0.00026 0.00015 -0.00280 D9 -0.07385 -0.00038 0.00000 -0.00912 -0.00990 -0.08375 D10 -3.10002 0.00002 0.00000 0.00084 0.00024 -3.09978 D11 3.12120 -0.00029 0.00000 -0.00794 -0.00828 3.11291 D12 0.09503 0.00011 0.00000 0.00202 0.00185 0.09688 D13 0.00793 0.00053 0.00000 0.01369 0.01456 0.02249 D14 -3.01328 0.00109 0.00000 0.03086 0.03247 -2.98081 D15 3.02334 0.00018 0.00000 0.00586 0.00698 3.03032 D16 0.00213 0.00074 0.00000 0.02304 0.02489 0.02702 D17 2.53189 -0.00290 0.00000 -0.09829 -0.09497 2.43692 D18 -1.96448 -0.00477 0.00000 -0.15925 -0.15900 -2.12348 D19 0.53680 -0.00396 0.00000 -0.10939 -0.10797 0.42883 D20 -0.48393 -0.00253 0.00000 -0.08970 -0.08644 -0.57037 D21 1.30288 -0.00440 0.00000 -0.15066 -0.15046 1.15241 D22 -2.47903 -0.00358 0.00000 -0.10080 -0.09944 -2.57846 D23 0.06211 -0.00038 0.00000 -0.01063 -0.01103 0.05108 D24 -3.12687 -0.00012 0.00000 -0.00511 -0.00508 -3.13195 D25 3.09199 -0.00091 0.00000 -0.02706 -0.02844 3.06355 D26 -0.09699 -0.00065 0.00000 -0.02155 -0.02249 -0.11948 D27 -0.84007 0.00457 0.00000 0.09218 0.09272 -0.74735 D28 2.38869 0.00552 0.00000 0.16038 0.15948 2.54817 D29 0.33673 0.00209 0.00000 0.06760 0.06851 0.40524 D30 2.42086 0.00530 0.00000 0.11027 0.11174 2.53260 D31 -0.63357 0.00624 0.00000 0.17847 0.17850 -0.45507 D32 -2.68553 0.00281 0.00000 0.08569 0.08753 -2.59800 D33 -0.06815 -0.00003 0.00000 0.00172 0.00157 -0.06658 D34 3.07159 0.00017 0.00000 0.00631 0.00651 3.07810 D35 3.12273 -0.00029 0.00000 -0.00392 -0.00453 3.11820 D36 -0.02072 -0.00010 0.00000 0.00067 0.00041 -0.02031 D37 -2.13678 -0.00388 0.00000 -0.09844 -0.09832 -2.23510 D38 1.45730 -0.00161 0.00000 -0.06046 -0.06069 1.39661 D39 -0.40877 -0.00330 0.00000 -0.08547 -0.08641 -0.49518 D40 0.04186 -0.00136 0.00000 -0.05513 -0.05462 -0.01276 D41 -2.64724 0.00092 0.00000 -0.01715 -0.01698 -2.66423 D42 1.76987 -0.00077 0.00000 -0.04215 -0.04270 1.72717 D43 1.97259 -0.00353 0.00000 -0.10440 -0.10428 1.86831 D44 -0.71651 -0.00126 0.00000 -0.06642 -0.06665 -0.78316 D45 -2.58258 -0.00295 0.00000 -0.09142 -0.09236 -2.67495 D46 0.43622 0.00305 0.00000 0.08976 0.09094 0.52716 D47 -1.71658 0.00254 0.00000 0.08843 0.08845 -1.62812 D48 2.58066 0.00341 0.00000 0.10138 0.10207 2.68273 D49 2.17121 0.00174 0.00000 0.04350 0.04401 2.21523 D50 0.01842 0.00123 0.00000 0.04217 0.04153 0.05994 D51 -1.96753 0.00210 0.00000 0.05512 0.05514 -1.91239 D52 -1.64674 0.00031 0.00000 0.04065 0.04145 -1.60529 D53 2.48365 -0.00020 0.00000 0.03931 0.03896 2.52261 D54 0.49770 0.00068 0.00000 0.05227 0.05258 0.55028 Item Value Threshold Converged? Maximum Force 0.012402 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.332821 0.001800 NO RMS Displacement 0.084442 0.001200 NO Predicted change in Energy=-1.258430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439915 -2.851155 0.326197 2 6 0 0.255822 -3.475807 0.108717 3 6 0 -0.959554 -2.743524 -0.230193 4 6 0 -0.893491 -1.296017 -0.226471 5 6 0 0.396702 -0.674404 0.089197 6 6 0 1.513141 -1.406970 0.313174 7 1 0 2.356201 -3.411232 0.509423 8 1 0 0.187657 -4.564657 0.129786 9 1 0 0.428079 0.415868 0.097103 10 1 0 2.480528 -0.938856 0.489670 11 6 0 -1.985789 -0.473664 -0.344322 12 1 0 -2.813156 -0.601496 -1.025869 13 1 0 -1.980119 0.470904 0.191707 14 16 0 -3.768731 -2.304286 0.537848 15 8 0 -4.720720 -2.239504 -0.528847 16 8 0 -4.003922 -2.630781 1.903386 17 6 0 -2.137327 -3.468289 -0.384949 18 1 0 -2.713824 -3.457979 -1.307225 19 1 0 -2.189044 -4.426159 0.139348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356306 0.000000 3 C 2.465483 1.458847 0.000000 4 C 2.858091 2.486917 1.449019 0.000000 5 C 2.425429 2.805011 2.494534 1.466508 0.000000 6 C 1.446099 2.429556 2.862839 2.468888 1.353977 7 H 1.089420 2.139235 3.462238 3.946666 3.392116 8 H 2.131389 1.091185 2.182247 3.461186 3.896077 9 H 3.427788 3.895502 3.466180 2.186732 1.090752 10 H 2.183228 3.395669 3.950848 3.467626 2.138375 11 C 4.223447 3.773979 2.493681 1.372322 2.429917 12 H 4.997766 4.355178 2.942317 2.192376 3.398805 13 H 4.769779 4.536832 3.398838 2.116044 2.640363 14 S 5.241551 4.213506 2.945215 3.141304 4.495401 15 O 6.249692 5.167291 3.806521 3.953388 5.386977 16 O 5.671988 4.698970 3.719280 3.999083 5.146279 17 C 3.699087 2.443547 1.391539 2.508189 3.801567 18 H 4.504427 3.289986 2.178970 3.025843 4.401552 19 H 3.960416 2.623257 2.116475 3.407356 4.556782 6 7 8 9 10 6 C 0.000000 7 H 2.183193 0.000000 8 H 3.429508 2.485376 0.000000 9 H 2.132318 4.305154 4.986431 0.000000 10 H 1.089091 2.475579 4.305021 2.490368 0.000000 11 C 3.680472 5.311408 4.656701 2.610150 4.567268 12 H 4.599856 6.080624 5.103633 3.577947 5.516681 13 H 3.967875 5.828858 5.482696 2.410684 4.687599 14 S 5.362259 6.224220 4.574800 5.020628 6.396871 15 O 6.345324 7.248017 5.471042 5.826916 7.388304 16 O 5.870645 6.557697 4.945186 5.673391 6.849036 17 C 4.249980 4.582024 2.621550 4.679782 5.337375 18 H 4.969866 5.385866 3.421744 5.181736 6.046165 19 H 4.780365 4.671861 2.380753 5.504211 5.838571 11 12 13 14 15 11 C 0.000000 12 H 1.079529 0.000000 13 H 1.086079 1.823865 0.000000 14 S 2.703383 2.501565 3.319732 0.000000 15 O 3.260688 2.562986 3.921275 1.431195 0.000000 16 O 3.711900 3.757188 4.079960 1.423590 2.565669 17 C 2.998732 3.014304 3.984280 2.206340 2.864357 18 H 3.219216 2.872025 4.268635 2.418291 2.473497 19 H 3.987162 4.046640 4.901797 2.675174 3.411353 16 17 18 19 16 O 0.000000 17 C 3.069540 0.000000 18 H 3.557616 1.087681 0.000000 19 H 3.103062 1.093195 1.818060 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 3.056010 -0.947686 0.186380 2 6 0 1.841660 -1.442971 -0.159471 3 6 0 0.704727 -0.578600 -0.456932 4 6 0 0.879173 0.847533 -0.268869 5 6 0 2.193676 1.319256 0.178576 6 6 0 3.238237 0.476614 0.357743 7 1 0 3.916431 -1.598475 0.337993 8 1 0 1.690766 -2.517143 -0.278090 9 1 0 2.306494 2.394302 0.324477 10 1 0 4.227232 0.839633 0.633833 11 6 0 -0.140288 1.764137 -0.330533 12 1 0 -0.937188 1.787745 -1.058391 13 1 0 -0.092343 2.632951 0.319414 14 16 0 -2.100588 -0.009135 0.236038 15 8 0 -2.986440 0.261951 -0.854878 16 8 0 -2.432549 -0.478966 1.538217 17 6 0 -0.514222 -1.181059 -0.752887 18 1 0 -1.038028 -1.011925 -1.691008 19 1 0 -0.665872 -2.188152 -0.355594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1720146 0.5964693 0.5378997 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 331.0477207905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.006005 -0.004005 -0.006545 Ang= -1.12 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) = 0.239161402469E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0007 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 -0.000471529 0.000661715 -0.000221414 2 6 -0.000768011 0.000514721 0.004061351 3 6 -0.000860931 -0.001680091 -0.001064281 4 6 -0.001481331 0.004008264 -0.001287718 5 6 -0.000812414 -0.000947428 0.003354104 6 6 -0.000565608 -0.000825419 0.000350224 7 1 -0.000041240 0.000197577 0.000171428 8 1 -0.000160888 0.000145494 0.000155380 9 1 -0.000036699 -0.000142669 -0.000333231 10 1 0.000000232 -0.000189476 0.000125722 11 6 -0.003383444 -0.007950027 0.003774210 12 1 0.000006408 -0.002212956 0.002113249 13 1 -0.001002783 0.003073039 -0.007101009 14 16 0.010592463 0.003831197 -0.001595133 15 8 -0.000919838 0.000986449 0.002374842 16 8 0.001491115 -0.000159482 -0.000741441 17 6 0.000599442 -0.001113751 0.000587171 18 1 -0.002062552 0.004586913 0.000747711 19 1 -0.000122392 -0.002784070 -0.005471166 ------------------------------------------------------------------- Cartesian Forces: Max 0.010592463 RMS 0.002718490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008565565 RMS 0.001799791 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 --- -0.05104 0.00267 0.00585 0.01078 0.01176 Eigenvalues --- 0.01260 0.01416 0.01774 0.01904 0.02186 Eigenvalues --- 0.02216 0.02676 0.02743 0.02787 0.03023 Eigenvalues --- 0.03236 0.03523 0.03782 0.04082 0.05338 Eigenvalues --- 0.06219 0.06842 0.07127 0.07898 0.08958 Eigenvalues --- 0.10838 0.10964 0.11001 0.11803 0.13116 Eigenvalues --- 0.14741 0.15400 0.15673 0.24702 0.24851 Eigenvalues --- 0.24943 0.25292 0.25840 0.26631 0.26647 Eigenvalues --- 0.27856 0.28302 0.31921 0.33975 0.40386 Eigenvalues --- 0.42385 0.48022 0.52472 0.53084 0.54110 Eigenvalues --- 0.69596 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D18 1 0.66274 0.47077 0.24969 0.24314 -0.17774 D21 A27 A23 D44 D17 1 -0.16825 -0.16391 -0.14564 -0.10241 -0.10142 RFO step: Lambda0=1.922005661D-04 Lambda=-1.39952667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.10534553 RMS(Int)= 0.00694515 Iteration 2 RMS(Cart)= 0.00893740 RMS(Int)= 0.00143712 Iteration 3 RMS(Cart)= 0.00002853 RMS(Int)= 0.00143700 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00143700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56305 -0.00070 0.00000 -0.00484 -0.00446 2.55858 R2 2.73273 -0.00104 0.00000 0.00705 0.00756 2.74029 R3 2.05871 -0.00011 0.00000 -0.00020 -0.00020 2.05850 R4 2.75682 -0.00063 0.00000 0.00550 0.00534 2.76216 R5 2.06204 -0.00013 0.00000 -0.00064 -0.00064 2.06140 R6 2.73825 0.00149 0.00000 0.01370 0.01259 2.75084 R7 2.62963 -0.00195 0.00000 -0.02460 -0.02464 2.60499 R8 2.77130 -0.00078 0.00000 0.00781 0.00749 2.77879 R9 2.59331 -0.00249 0.00000 -0.02217 -0.02270 2.57061 R10 2.55865 -0.00024 0.00000 -0.00388 -0.00374 2.55490 R11 2.06122 -0.00015 0.00000 -0.00033 -0.00033 2.06089 R12 2.05808 -0.00006 0.00000 0.00034 0.00034 2.05843 R13 2.04002 -0.00108 0.00000 -0.00271 -0.00271 2.03730 R14 2.05239 -0.00084 0.00000 0.00403 0.00403 2.05642 R15 5.10865 -0.00857 0.00000 -0.23523 -0.23386 4.87479 R16 2.70457 -0.00111 0.00000 -0.00026 -0.00026 2.70431 R17 2.69020 -0.00092 0.00000 -0.00149 -0.00149 2.68871 R18 4.16938 -0.00341 0.00000 0.02952 0.02867 4.19805 R19 2.05542 0.00050 0.00000 0.00164 0.00164 2.05706 R20 2.06584 -0.00018 0.00000 -0.00300 -0.00300 2.06284 A1 2.09752 0.00014 0.00000 0.00115 0.00136 2.09888 A2 2.12290 0.00010 0.00000 0.00280 0.00270 2.12560 A3 2.06275 -0.00024 0.00000 -0.00394 -0.00405 2.05871 A4 2.13341 -0.00014 0.00000 -0.00346 -0.00403 2.12938 A5 2.10715 0.00021 0.00000 0.00546 0.00570 2.11286 A6 2.04129 -0.00005 0.00000 -0.00166 -0.00138 2.03991 A7 2.05201 0.00023 0.00000 0.00563 0.00564 2.05765 A8 2.05955 -0.00070 0.00000 0.01275 0.01585 2.07540 A9 2.16418 0.00043 0.00000 -0.01901 -0.02215 2.14202 A10 2.05341 -0.00073 0.00000 -0.00794 -0.00704 2.04637 A11 2.16773 0.00084 0.00000 -0.00493 -0.00837 2.15936 A12 2.05413 -0.00015 0.00000 0.01228 0.01465 2.06879 A13 2.13140 0.00014 0.00000 0.00125 0.00044 2.13185 A14 2.03818 -0.00018 0.00000 -0.00209 -0.00173 2.03646 A15 2.11284 0.00005 0.00000 0.00121 0.00162 2.11446 A16 2.09447 0.00037 0.00000 0.00425 0.00420 2.09868 A17 2.06323 -0.00037 0.00000 -0.00524 -0.00522 2.05800 A18 2.12548 0.00000 0.00000 0.00099 0.00101 2.12649 A19 2.20593 0.00037 0.00000 0.04047 0.04015 2.24608 A20 2.06533 0.00057 0.00000 -0.00417 -0.00299 2.06234 A21 1.66206 -0.00241 0.00000 -0.02306 -0.02740 1.63467 A22 2.00268 -0.00102 0.00000 -0.04341 -0.04511 1.95757 A23 1.18140 0.00119 0.00000 0.03458 0.03754 1.21893 A24 2.01675 0.00207 0.00000 0.05235 0.05357 2.07032 A25 1.73638 -0.00160 0.00000 -0.04973 -0.04956 1.68682 A26 2.18619 0.00070 0.00000 0.03272 0.03323 2.21942 A27 1.30063 0.00261 0.00000 0.02408 0.01915 1.31978 A28 2.23371 0.00001 0.00000 -0.00662 -0.00730 2.22640 A29 1.77623 -0.00067 0.00000 -0.00690 -0.00634 1.76989 A30 1.98488 0.00001 0.00000 0.02194 0.02300 2.00788 A31 1.88025 -0.00438 0.00000 -0.10168 -0.10351 1.77674 A32 2.13882 0.00078 0.00000 0.02437 0.02176 2.16058 A33 2.02981 0.00082 0.00000 0.02586 0.02662 2.05644 A34 1.52852 0.00081 0.00000 -0.01187 -0.01289 1.51563 A35 1.79948 0.00238 0.00000 0.05247 0.05675 1.85622 A36 1.97132 -0.00078 0.00000 -0.01320 -0.01372 1.95760 D1 0.07151 -0.00011 0.00000 -0.00817 -0.00794 0.06357 D2 -3.12719 0.00007 0.00000 -0.00100 -0.00134 -3.12854 D3 -3.06509 -0.00017 0.00000 -0.01139 -0.01101 -3.07610 D4 0.01939 0.00001 0.00000 -0.00422 -0.00441 0.01498 D5 0.00500 0.00004 0.00000 0.00329 0.00377 0.00877 D6 -3.13957 -0.00001 0.00000 0.00055 0.00057 -3.13900 D7 -3.14142 0.00011 0.00000 0.00642 0.00674 -3.13468 D8 -0.00280 0.00006 0.00000 0.00368 0.00354 0.00074 D9 -0.08375 -0.00008 0.00000 -0.00331 -0.00438 -0.08813 D10 -3.09978 0.00019 0.00000 0.00348 0.00284 -3.09694 D11 3.11291 -0.00026 0.00000 -0.01045 -0.01094 3.10197 D12 0.09688 0.00000 0.00000 -0.00366 -0.00372 0.09316 D13 0.02249 0.00032 0.00000 0.01852 0.01965 0.04214 D14 -2.98081 0.00068 0.00000 0.02268 0.02485 -2.95596 D15 3.03032 -0.00005 0.00000 0.01392 0.01521 3.04552 D16 0.02702 0.00031 0.00000 0.01808 0.02041 0.04743 D17 2.43692 -0.00268 0.00000 -0.12027 -0.11559 2.32134 D18 -2.12348 -0.00437 0.00000 -0.19557 -0.19548 -2.31896 D19 0.42883 -0.00310 0.00000 -0.13077 -0.12890 0.29993 D20 -0.57037 -0.00237 0.00000 -0.11514 -0.11034 -0.68071 D21 1.15241 -0.00407 0.00000 -0.19043 -0.19024 0.96217 D22 -2.57846 -0.00279 0.00000 -0.12563 -0.12365 -2.70211 D23 0.05108 -0.00040 0.00000 -0.02393 -0.02436 0.02673 D24 -3.13195 -0.00018 0.00000 -0.01380 -0.01367 3.13757 D25 3.06355 -0.00065 0.00000 -0.02908 -0.03104 3.03251 D26 -0.11948 -0.00043 0.00000 -0.01895 -0.02035 -0.13983 D27 -0.74735 0.00279 0.00000 0.08498 0.08579 -0.66156 D28 2.54817 0.00346 0.00000 0.14783 0.14701 2.69518 D29 0.40524 0.00235 0.00000 0.10178 0.10202 0.50726 D30 2.53260 0.00319 0.00000 0.09062 0.09266 2.62526 D31 -0.45507 0.00386 0.00000 0.15347 0.15388 -0.30119 D32 -2.59800 0.00276 0.00000 0.10742 0.10889 -2.48910 D33 -0.06658 0.00019 0.00000 0.01281 0.01256 -0.05401 D34 3.07810 0.00024 0.00000 0.01566 0.01590 3.09400 D35 3.11820 -0.00004 0.00000 0.00233 0.00148 3.11968 D36 -0.02031 0.00002 0.00000 0.00518 0.00482 -0.01549 D37 -2.23510 -0.00303 0.00000 -0.13188 -0.13197 -2.36707 D38 1.39661 -0.00132 0.00000 -0.08283 -0.08367 1.31294 D39 -0.49518 -0.00300 0.00000 -0.12360 -0.12450 -0.61968 D40 -0.01276 -0.00177 0.00000 -0.08396 -0.08406 -0.09682 D41 -2.66423 -0.00006 0.00000 -0.03490 -0.03577 -2.70000 D42 1.72717 -0.00175 0.00000 -0.07567 -0.07660 1.65057 D43 1.86831 -0.00307 0.00000 -0.13529 -0.13400 1.73431 D44 -0.78316 -0.00136 0.00000 -0.08623 -0.08570 -0.86886 D45 -2.67495 -0.00304 0.00000 -0.12700 -0.12653 -2.80148 D46 0.52716 0.00259 0.00000 0.12222 0.12341 0.65057 D47 -1.62812 0.00218 0.00000 0.11690 0.11651 -1.51161 D48 2.68273 0.00266 0.00000 0.13049 0.13092 2.81365 D49 2.21523 0.00153 0.00000 0.07589 0.07637 2.29160 D50 0.05994 0.00112 0.00000 0.07057 0.06947 0.12942 D51 -1.91239 0.00161 0.00000 0.08416 0.08388 -1.82850 D52 -1.60529 0.00092 0.00000 0.07925 0.08034 -1.52495 D53 2.52261 0.00051 0.00000 0.07393 0.07344 2.59605 D54 0.55028 0.00099 0.00000 0.08752 0.08785 0.63813 Item Value Threshold Converged? Maximum Force 0.008566 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.499425 0.001800 NO RMS Displacement 0.108475 0.001200 NO Predicted change in Energy=-1.014063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403622 -2.854566 0.392553 2 6 0 0.242069 -3.493475 0.117318 3 6 0 -0.964142 -2.770491 -0.281220 4 6 0 -0.921207 -1.315490 -0.269421 5 6 0 0.355830 -0.682536 0.092286 6 6 0 1.462743 -1.405785 0.374334 7 1 0 2.316015 -3.399916 0.630744 8 1 0 0.179831 -4.582326 0.139146 9 1 0 0.378669 0.407798 0.094408 10 1 0 2.417230 -0.931489 0.599086 11 6 0 -2.019917 -0.526358 -0.412780 12 1 0 -2.877350 -0.674073 -1.049396 13 1 0 -1.992359 0.474745 0.012942 14 16 0 -3.611261 -2.268858 0.629242 15 8 0 -4.658159 -2.136050 -0.337346 16 8 0 -3.739637 -2.600149 2.006971 17 6 0 -2.126501 -3.480115 -0.494798 18 1 0 -2.766217 -3.346352 -1.365324 19 1 0 -2.186890 -4.492521 -0.091066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353944 0.000000 3 C 2.463198 1.461671 0.000000 4 C 2.865623 2.499279 1.455682 0.000000 5 C 2.430173 2.813351 2.498277 1.470472 0.000000 6 C 1.450101 2.431985 2.860409 2.470990 1.351997 7 H 1.089313 2.138601 3.462265 3.954078 3.393584 8 H 2.132378 1.090847 2.183604 3.471517 3.904041 9 H 3.432555 3.903731 3.470700 2.189012 1.090576 10 H 2.183640 3.395173 3.948486 3.470868 2.137333 11 C 4.217788 3.768470 2.483567 1.360310 2.433857 12 H 5.016022 4.363601 2.940311 2.201424 3.428843 13 H 4.770859 4.555252 3.416916 2.105240 2.619081 14 S 5.054515 4.075525 2.843909 2.992138 4.306106 15 O 6.147699 5.105052 3.748524 3.826583 5.238070 16 O 5.396683 4.496977 3.601140 3.843937 4.910816 17 C 3.693300 2.446423 1.378499 2.487795 3.785906 18 H 4.551872 3.357030 2.180452 2.954567 4.355195 19 H 3.975998 2.634646 2.120532 3.424512 4.584215 6 7 8 9 10 6 C 0.000000 7 H 2.184119 0.000000 8 H 3.433889 2.490591 0.000000 9 H 2.131351 4.305769 4.994285 0.000000 10 H 1.089273 2.470704 4.306520 2.490807 0.000000 11 C 3.677208 5.305335 4.646977 2.623567 4.569057 12 H 4.625885 6.101157 5.102296 3.616683 5.551246 13 H 3.950281 5.827242 5.505298 2.373372 4.665354 14 S 5.153192 6.034227 4.468188 4.834261 6.175125 15 O 6.205257 7.153576 5.442192 5.659259 7.238025 16 O 5.581825 6.261354 4.772842 5.446659 6.532502 17 C 4.235670 4.583582 2.633614 4.662500 5.323304 18 H 4.967525 5.460424 3.531325 5.110262 6.046370 19 H 4.802536 4.689451 2.379586 5.534403 5.861329 11 12 13 14 15 11 C 0.000000 12 H 1.078095 0.000000 13 H 1.088212 1.797652 0.000000 14 S 2.579630 2.428948 3.244692 0.000000 15 O 3.091459 2.411570 3.747725 1.431058 0.000000 16 O 3.621221 3.714119 4.060063 1.422804 2.560252 17 C 2.956817 2.957232 3.989575 2.221514 2.870644 18 H 3.068659 2.693183 4.135125 2.419378 2.470024 19 H 3.982691 3.996957 4.972161 2.737216 3.423562 16 17 18 19 16 O 0.000000 17 C 3.104094 0.000000 18 H 3.588418 1.088551 0.000000 19 H 3.223949 1.091610 1.809159 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987872 -0.914754 0.232147 2 6 0 1.810103 -1.431125 -0.191393 3 6 0 0.675126 -0.581645 -0.547331 4 6 0 0.802313 0.851851 -0.328416 5 6 0 2.089470 1.342783 0.185880 6 6 0 3.132673 0.515638 0.421365 7 1 0 3.850372 -1.547120 0.439050 8 1 0 1.683034 -2.506088 -0.326501 9 1 0 2.175894 2.418546 0.342790 10 1 0 4.097606 0.890029 0.760856 11 6 0 -0.237411 1.724524 -0.417078 12 1 0 -1.061144 1.722973 -1.112600 13 1 0 -0.177617 2.653635 0.146289 14 16 0 -1.989185 -0.034754 0.283438 15 8 0 -2.964944 0.298838 -0.708801 16 8 0 -2.221404 -0.542755 1.592017 17 6 0 -0.511384 -1.176313 -0.919921 18 1 0 -1.087300 -0.882055 -1.795523 19 1 0 -0.655679 -2.228274 -0.666607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1080892 0.6323373 0.5718834 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 333.3777156105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.007314 -0.006958 -0.006893 Ang= -1.40 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) = 0.143678863464E-01 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0004 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 0.000215787 0.002267755 0.000027345 2 6 -0.001942269 0.001012506 0.001920322 3 6 0.005769489 0.001865805 -0.000074563 4 6 0.009099865 -0.004440549 0.000240851 5 6 -0.002795376 -0.000996308 0.001716235 6 6 0.000009871 -0.002501365 0.000505988 7 1 -0.000087861 0.000127283 0.000191080 8 1 -0.000058116 0.000125646 0.000150269 9 1 -0.000015222 -0.000141395 -0.000353516 10 1 -0.000036063 -0.000114593 0.000015238 11 6 -0.007166546 0.003112132 0.003606401 12 1 0.000665893 -0.002473394 -0.001717443 13 1 -0.002111121 0.001867717 -0.004136898 14 16 0.003270369 0.002386794 0.000208468 15 8 -0.002248243 0.000332642 0.001627004 16 8 0.002143197 -0.000049578 0.000161505 17 6 -0.003118880 -0.004327814 -0.000655895 18 1 -0.000908715 0.003377537 0.000523513 19 1 -0.000686060 -0.001430820 -0.003955906 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099865 RMS 0.002543009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008072143 RMS 0.001461081 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 --- -0.05070 0.00307 0.00487 0.01091 0.01178 Eigenvalues --- 0.01262 0.01439 0.01771 0.01917 0.02192 Eigenvalues --- 0.02271 0.02661 0.02742 0.02785 0.03025 Eigenvalues --- 0.03235 0.03517 0.03762 0.04092 0.05330 Eigenvalues --- 0.06234 0.06748 0.07081 0.07833 0.08956 Eigenvalues --- 0.10836 0.10952 0.11003 0.11411 0.13032 Eigenvalues --- 0.14693 0.15398 0.15659 0.24715 0.24849 Eigenvalues --- 0.24939 0.25190 0.25859 0.26622 0.26647 Eigenvalues --- 0.27857 0.28302 0.31576 0.34199 0.40387 Eigenvalues --- 0.42385 0.47864 0.52459 0.53077 0.54114 Eigenvalues --- 0.69535 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D18 1 0.66405 0.46871 0.24948 0.24511 -0.17947 D21 A27 A23 D17 D44 1 -0.17229 -0.16918 -0.13736 -0.10491 -0.10440 RFO step: Lambda0=1.153816051D-05 Lambda=-8.85527874D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.11227152 RMS(Int)= 0.00641254 Iteration 2 RMS(Cart)= 0.00849695 RMS(Int)= 0.00165256 Iteration 3 RMS(Cart)= 0.00002524 RMS(Int)= 0.00165251 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00165251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55858 -0.00001 0.00000 0.00592 0.00632 2.56491 R2 2.74029 -0.00244 0.00000 -0.00453 -0.00410 2.73620 R3 2.05850 -0.00010 0.00000 -0.00006 -0.00006 2.05844 R4 2.76216 -0.00159 0.00000 -0.00783 -0.00788 2.75428 R5 2.06140 -0.00012 0.00000 -0.00089 -0.00089 2.06051 R6 2.75084 -0.00107 0.00000 0.00039 -0.00049 2.75035 R7 2.60499 0.00454 0.00000 0.01149 0.01249 2.61748 R8 2.77879 -0.00243 0.00000 -0.01126 -0.01163 2.76716 R9 2.57061 0.00807 0.00000 0.04366 0.04231 2.61292 R10 2.55490 0.00032 0.00000 0.00720 0.00722 2.56213 R11 2.06089 -0.00014 0.00000 -0.00084 -0.00084 2.06005 R12 2.05843 -0.00008 0.00000 0.00020 0.00020 2.05863 R13 2.03730 0.00082 0.00000 0.00473 0.00473 2.04203 R14 2.05642 0.00005 0.00000 0.00131 0.00131 2.05773 R15 4.87479 -0.00270 0.00000 -0.22084 -0.21932 4.65548 R16 2.70431 0.00058 0.00000 0.00368 0.00368 2.70799 R17 2.68871 -0.00003 0.00000 0.00149 0.00149 2.69020 R18 4.19805 0.00047 0.00000 0.08438 0.08325 4.28130 R19 2.05706 0.00053 0.00000 -0.00206 -0.00206 2.05500 R20 2.06284 -0.00010 0.00000 -0.00734 -0.00734 2.05550 A1 2.09888 -0.00013 0.00000 0.00219 0.00244 2.10133 A2 2.12560 0.00015 0.00000 -0.00241 -0.00254 2.12306 A3 2.05871 -0.00003 0.00000 0.00023 0.00009 2.05880 A4 2.12938 -0.00003 0.00000 -0.00696 -0.00728 2.12209 A5 2.11286 0.00005 0.00000 0.00234 0.00243 2.11529 A6 2.03991 -0.00001 0.00000 0.00528 0.00539 2.04530 A7 2.05765 0.00001 0.00000 0.00465 0.00410 2.06175 A8 2.07540 -0.00001 0.00000 0.02394 0.02623 2.10162 A9 2.14202 -0.00008 0.00000 -0.02974 -0.03158 2.11044 A10 2.04637 0.00014 0.00000 0.00458 0.00591 2.05228 A11 2.15936 -0.00018 0.00000 -0.01707 -0.02119 2.13817 A12 2.06879 -0.00001 0.00000 0.01287 0.01546 2.08425 A13 2.13185 0.00001 0.00000 -0.00688 -0.00778 2.12406 A14 2.03646 -0.00012 0.00000 0.00659 0.00701 2.04346 A15 2.11446 0.00011 0.00000 0.00056 0.00101 2.11547 A16 2.09868 0.00000 0.00000 0.00356 0.00340 2.10208 A17 2.05800 -0.00009 0.00000 -0.00009 -0.00002 2.05799 A18 2.12649 0.00009 0.00000 -0.00347 -0.00339 2.12309 A19 2.24608 -0.00065 0.00000 0.01108 0.00909 2.25518 A20 2.06234 0.00108 0.00000 0.00498 0.00651 2.06885 A21 1.63467 -0.00195 0.00000 -0.02721 -0.03275 1.60192 A22 1.95757 -0.00054 0.00000 -0.03088 -0.03297 1.92459 A23 1.21893 0.00182 0.00000 0.10036 0.10291 1.32184 A24 2.07032 0.00058 0.00000 0.00549 0.00713 2.07745 A25 1.68682 -0.00058 0.00000 -0.00041 -0.00063 1.68619 A26 2.21942 -0.00003 0.00000 -0.00989 -0.00795 2.21146 A27 1.31978 0.00194 0.00000 0.01000 0.00407 1.32386 A28 2.22640 -0.00013 0.00000 -0.01603 -0.01753 2.20887 A29 1.76989 -0.00020 0.00000 0.01126 0.01186 1.78175 A30 2.00788 -0.00015 0.00000 0.02175 0.02396 2.03184 A31 1.77674 -0.00232 0.00000 -0.09951 -0.10149 1.67525 A32 2.16058 0.00060 0.00000 0.01579 0.01439 2.17497 A33 2.05644 0.00016 0.00000 0.02092 0.02070 2.07714 A34 1.51563 0.00036 0.00000 0.00007 -0.00177 1.51386 A35 1.85622 0.00145 0.00000 0.04193 0.04652 1.90275 A36 1.95760 -0.00038 0.00000 -0.00458 -0.00520 1.95240 D1 0.06357 -0.00008 0.00000 -0.01493 -0.01455 0.04901 D2 -3.12854 0.00025 0.00000 0.00124 0.00101 -3.12753 D3 -3.07610 -0.00021 0.00000 -0.02016 -0.01973 -3.09583 D4 0.01498 0.00011 0.00000 -0.00400 -0.00417 0.01081 D5 0.00877 0.00001 0.00000 0.00274 0.00321 0.01198 D6 -3.13900 -0.00001 0.00000 0.00207 0.00197 -3.13703 D7 -3.13468 0.00014 0.00000 0.00778 0.00820 -3.12648 D8 0.00074 0.00013 0.00000 0.00710 0.00696 0.00770 D9 -0.08813 0.00002 0.00000 0.00691 0.00575 -0.08238 D10 -3.09694 0.00067 0.00000 0.01865 0.01826 -3.07867 D11 3.10197 -0.00029 0.00000 -0.00855 -0.00915 3.09282 D12 0.09316 0.00036 0.00000 0.00318 0.00336 0.09653 D13 0.04214 0.00008 0.00000 0.01220 0.01349 0.05563 D14 -2.95596 0.00050 0.00000 0.00798 0.01057 -2.94539 D15 3.04552 -0.00058 0.00000 0.00448 0.00563 3.05116 D16 0.04743 -0.00017 0.00000 0.00026 0.00270 0.05014 D17 2.32134 -0.00183 0.00000 -0.10043 -0.09494 2.22640 D18 -2.31896 -0.00283 0.00000 -0.16455 -0.16419 -2.48316 D19 0.29993 -0.00209 0.00000 -0.09386 -0.09195 0.20798 D20 -0.68071 -0.00116 0.00000 -0.09113 -0.08509 -0.76580 D21 0.96217 -0.00216 0.00000 -0.15524 -0.15434 0.80783 D22 -2.70211 -0.00142 0.00000 -0.08455 -0.08211 -2.78422 D23 0.02673 -0.00015 0.00000 -0.02427 -0.02472 0.00200 D24 3.13757 -0.00007 0.00000 -0.01458 -0.01444 3.12313 D25 3.03251 -0.00055 0.00000 -0.02280 -0.02498 3.00753 D26 -0.13983 -0.00048 0.00000 -0.01310 -0.01470 -0.15453 D27 -0.66156 0.00080 0.00000 0.01611 0.01664 -0.64492 D28 2.69518 0.00155 0.00000 0.11149 0.11035 2.80553 D29 0.50726 0.00171 0.00000 0.12159 0.12151 0.62877 D30 2.62526 0.00121 0.00000 0.01252 0.01446 2.63972 D31 -0.30119 0.00196 0.00000 0.10790 0.10818 -0.19301 D32 -2.48910 0.00212 0.00000 0.11800 0.11933 -2.36977 D33 -0.05401 0.00010 0.00000 0.01724 0.01683 -0.03719 D34 3.09400 0.00012 0.00000 0.01793 0.01810 3.11210 D35 3.11968 0.00003 0.00000 0.00702 0.00603 3.12571 D36 -0.01549 0.00004 0.00000 0.00771 0.00731 -0.00818 D37 -2.36707 -0.00216 0.00000 -0.14359 -0.14348 -2.51054 D38 1.31294 -0.00089 0.00000 -0.09682 -0.09810 1.21484 D39 -0.61968 -0.00209 0.00000 -0.13112 -0.13077 -0.75045 D40 -0.09682 -0.00245 0.00000 -0.14254 -0.14229 -0.23911 D41 -2.70000 -0.00118 0.00000 -0.09577 -0.09692 -2.79692 D42 1.65057 -0.00238 0.00000 -0.13007 -0.12959 1.52098 D43 1.73431 -0.00237 0.00000 -0.13289 -0.13157 1.60275 D44 -0.86886 -0.00110 0.00000 -0.08611 -0.08619 -0.95506 D45 -2.80148 -0.00229 0.00000 -0.12041 -0.11886 -2.92034 D46 0.65057 0.00225 0.00000 0.12748 0.12936 0.77994 D47 -1.51161 0.00173 0.00000 0.11864 0.11893 -1.39269 D48 2.81365 0.00194 0.00000 0.12088 0.12176 2.93541 D49 2.29160 0.00205 0.00000 0.12616 0.12663 2.41823 D50 0.12942 0.00153 0.00000 0.11732 0.11619 0.24561 D51 -1.82850 0.00174 0.00000 0.11956 0.11903 -1.70948 D52 -1.52495 0.00153 0.00000 0.13424 0.13599 -1.38896 D53 2.59605 0.00101 0.00000 0.12540 0.12556 2.72160 D54 0.63813 0.00121 0.00000 0.12764 0.12839 0.76652 Item Value Threshold Converged? Maximum Force 0.008072 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.594705 0.001800 NO RMS Displacement 0.115019 0.001200 NO Predicted change in Energy=-6.597732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371322 -2.858732 0.455469 2 6 0 0.234422 -3.514392 0.109340 3 6 0 -0.954202 -2.798361 -0.336509 4 6 0 -0.931298 -1.343478 -0.304217 5 6 0 0.314507 -0.693875 0.108347 6 6 0 1.413648 -1.411438 0.447815 7 1 0 2.273325 -3.394510 0.748489 8 1 0 0.184065 -4.603519 0.123058 9 1 0 0.328079 0.396162 0.112554 10 1 0 2.348176 -0.927068 0.728515 11 6 0 -2.068476 -0.578180 -0.485879 12 1 0 -2.907771 -0.747529 -1.145116 13 1 0 -2.059840 0.455643 -0.144050 14 16 0 -3.459059 -2.221702 0.711742 15 8 0 -4.630133 -2.069717 -0.100042 16 8 0 -3.424933 -2.510608 2.105291 17 6 0 -2.124556 -3.485782 -0.612641 18 1 0 -2.806234 -3.243796 -1.424630 19 1 0 -2.208672 -4.527124 -0.309859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357290 0.000000 3 C 2.457424 1.457500 0.000000 4 C 2.859226 2.498558 1.455421 0.000000 5 C 2.433918 2.821653 2.497274 1.464316 0.000000 6 C 1.447934 2.434657 2.854020 2.463522 1.355819 7 H 1.089278 2.140095 3.456811 3.947724 3.397083 8 H 2.136435 1.090377 2.182991 3.471953 3.911846 9 H 3.435154 3.911676 3.471437 2.187710 1.090130 10 H 2.181771 3.397878 3.942297 3.463362 2.138878 11 C 4.233115 3.778752 2.488599 1.382700 2.458678 12 H 5.032861 4.370648 2.945537 2.229061 3.457907 13 H 4.808053 4.592278 3.442094 2.129812 2.650022 14 S 4.878941 3.959259 2.775910 2.862347 4.115597 15 O 6.078536 5.078860 3.754905 3.774983 5.136714 16 O 5.084010 4.287456 3.485642 3.658707 4.612127 17 C 3.708802 2.467154 1.385109 2.471529 3.776717 18 H 4.597283 3.416412 2.193728 2.895154 4.311744 19 H 4.023135 2.677697 2.136125 3.430353 4.608159 6 7 8 9 10 6 C 0.000000 7 H 2.182206 0.000000 8 H 3.436092 2.493567 0.000000 9 H 2.135012 4.307852 5.001765 0.000000 10 H 1.089380 2.468657 4.308857 2.492216 0.000000 11 C 3.700175 5.320396 4.652752 2.655361 4.593832 12 H 4.653264 6.118496 5.102585 3.655200 5.582804 13 H 3.987657 5.864863 5.540900 2.402403 4.701475 14 S 4.946662 5.851244 4.392260 4.642699 5.949819 15 O 6.104160 7.080453 5.444853 5.541627 7.119618 16 O 5.231374 5.923878 4.618916 5.148341 6.142630 17 C 4.236314 4.604602 2.668392 4.648743 5.324570 18 H 4.966990 5.526941 3.631263 5.043426 6.047413 19 H 4.837642 4.742490 2.432785 5.554483 5.899448 11 12 13 14 15 11 C 0.000000 12 H 1.080596 0.000000 13 H 1.088903 1.780095 0.000000 14 S 2.463572 2.434138 3.139804 0.000000 15 O 2.989255 2.409750 3.603580 1.433006 0.000000 16 O 3.505484 3.733772 3.965055 1.423591 2.551546 17 C 2.910905 2.897410 3.969709 2.265566 2.923340 18 H 2.920796 2.513919 3.985327 2.456612 2.541575 19 H 3.955351 3.933413 4.987746 2.814624 3.456349 16 17 18 19 16 O 0.000000 17 C 3.166876 0.000000 18 H 3.657963 1.087459 0.000000 19 H 3.373215 1.087726 1.801867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928183 -0.858475 0.292599 2 6 0 1.794900 -1.416667 -0.203712 3 6 0 0.664283 -0.600476 -0.627793 4 6 0 0.735428 0.836750 -0.409690 5 6 0 1.972658 1.376007 0.158365 6 6 0 3.021103 0.575369 0.471396 7 1 0 3.789460 -1.464686 0.570518 8 1 0 1.705991 -2.495871 -0.331529 9 1 0 2.023720 2.455457 0.301765 10 1 0 3.951020 0.980571 0.868654 11 6 0 -0.359836 1.666698 -0.562792 12 1 0 -1.158567 1.616808 -1.288897 13 1 0 -0.338209 2.648615 -0.092599 14 16 0 -1.883516 -0.052027 0.328034 15 8 0 -2.991743 0.249816 -0.528838 16 8 0 -1.952636 -0.513314 1.673042 17 6 0 -0.508140 -1.197433 -1.060914 18 1 0 -1.125226 -0.827305 -1.876253 19 1 0 -0.648373 -2.263797 -0.898589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411966 0.6647579 0.6079163 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 335.1028321029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.009875 -0.010073 -0.010243 Ang= 2.00 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) = 0.864302941687E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-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 -0.001713952 0.000904417 -0.000236723 2 6 -0.000348598 0.001813330 0.000893023 3 6 -0.001579175 0.001463371 -0.002352268 4 6 -0.005697509 0.004476293 -0.003502553 5 6 -0.002101620 -0.002312936 0.001342453 6 6 -0.001438518 -0.001063782 -0.000143163 7 1 -0.000089248 0.000069937 0.000038110 8 1 -0.000041209 0.000191610 -0.000087530 9 1 -0.000082934 -0.000221601 -0.000236747 10 1 -0.000019270 -0.000088419 -0.000146492 11 6 0.008306239 -0.005683224 0.006740637 12 1 0.002662461 -0.003724805 -0.002291591 13 1 -0.001238615 -0.000727124 -0.000875632 14 16 -0.000733778 0.001511006 -0.004693339 15 8 -0.000696520 -0.000654339 0.002190531 16 8 0.003328268 0.000363970 0.000000278 17 6 0.001304239 0.001878293 0.005185671 18 1 0.000599285 0.002537084 0.000475181 19 1 -0.000419545 -0.000733082 -0.002299846 ------------------------------------------------------------------- Cartesian Forces: Max 0.008306239 RMS 0.002515335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011512210 RMS 0.001606410 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 --- -0.05042 0.00311 0.00449 0.01129 0.01178 Eigenvalues --- 0.01270 0.01456 0.01774 0.01864 0.02189 Eigenvalues --- 0.02264 0.02653 0.02741 0.02785 0.03026 Eigenvalues --- 0.03229 0.03503 0.03803 0.04103 0.05357 Eigenvalues --- 0.06250 0.06678 0.07026 0.07768 0.08955 Eigenvalues --- 0.10798 0.10910 0.11006 0.11106 0.13106 Eigenvalues --- 0.14647 0.15402 0.15650 0.24742 0.24849 Eigenvalues --- 0.24933 0.25089 0.25896 0.26613 0.26647 Eigenvalues --- 0.27858 0.28303 0.31286 0.34460 0.40388 Eigenvalues --- 0.42385 0.47752 0.52453 0.53068 0.54121 Eigenvalues --- 0.69530 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D18 1 0.67591 0.46028 0.24917 0.24688 -0.17342 A27 D21 A23 D17 D20 1 -0.17155 -0.16892 -0.13961 -0.10519 -0.10069 RFO step: Lambda0=7.331328305D-05 Lambda=-5.68750904D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11373476 RMS(Int)= 0.00585885 Iteration 2 RMS(Cart)= 0.00699971 RMS(Int)= 0.00100381 Iteration 3 RMS(Cart)= 0.00001774 RMS(Int)= 0.00100371 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56491 -0.00226 0.00000 -0.00696 -0.00674 2.55817 R2 2.73620 -0.00215 0.00000 -0.00032 0.00001 2.73620 R3 2.05844 -0.00010 0.00000 0.00026 0.00026 2.05870 R4 2.75428 -0.00214 0.00000 -0.00085 -0.00095 2.75332 R5 2.06051 -0.00019 0.00000 -0.00063 -0.00063 2.05988 R6 2.75035 -0.00346 0.00000 -0.00018 -0.00093 2.74942 R7 2.61748 -0.00420 0.00000 -0.01599 -0.01586 2.60162 R8 2.76716 -0.00342 0.00000 -0.00528 -0.00548 2.76167 R9 2.61292 -0.01151 0.00000 -0.05932 -0.05990 2.55303 R10 2.56213 -0.00165 0.00000 -0.00591 -0.00581 2.55632 R11 2.06005 -0.00022 0.00000 -0.00036 -0.00036 2.05969 R12 2.05863 -0.00009 0.00000 0.00045 0.00045 2.05908 R13 2.04203 -0.00009 0.00000 0.00928 0.00928 2.05131 R14 2.05773 -0.00098 0.00000 -0.00284 -0.00284 2.05489 R15 4.65548 -0.00310 0.00000 -0.11630 -0.11595 4.53952 R16 2.70799 -0.00074 0.00000 -0.00260 -0.00260 2.70539 R17 2.69020 0.00001 0.00000 0.00248 0.00248 2.69267 R18 4.28130 -0.00326 0.00000 0.01932 0.01949 4.30079 R19 2.05500 -0.00017 0.00000 0.00313 0.00313 2.05813 R20 2.05550 0.00009 0.00000 -0.00270 -0.00270 2.05280 A1 2.10133 -0.00031 0.00000 0.00121 0.00132 2.10265 A2 2.12306 0.00018 0.00000 0.00112 0.00105 2.12411 A3 2.05880 0.00013 0.00000 -0.00234 -0.00241 2.05639 A4 2.12209 -0.00006 0.00000 -0.00228 -0.00263 2.11946 A5 2.11529 0.00012 0.00000 0.00335 0.00347 2.11876 A6 2.04530 -0.00005 0.00000 -0.00058 -0.00046 2.04484 A7 2.06175 0.00026 0.00000 0.00162 0.00154 2.06329 A8 2.10162 -0.00104 0.00000 0.00460 0.00640 2.10803 A9 2.11044 0.00070 0.00000 -0.01027 -0.01247 2.09797 A10 2.05228 0.00012 0.00000 0.00018 0.00083 2.05311 A11 2.13817 0.00040 0.00000 -0.02852 -0.03117 2.10700 A12 2.08425 -0.00058 0.00000 0.02763 0.02950 2.11375 A13 2.12406 0.00015 0.00000 -0.00129 -0.00181 2.12225 A14 2.04346 -0.00023 0.00000 -0.00113 -0.00088 2.04259 A15 2.11547 0.00008 0.00000 0.00241 0.00268 2.11816 A16 2.10208 -0.00015 0.00000 0.00204 0.00202 2.10410 A17 2.05799 0.00002 0.00000 -0.00249 -0.00248 2.05551 A18 2.12309 0.00013 0.00000 0.00047 0.00048 2.12357 A19 2.25518 -0.00151 0.00000 -0.02487 -0.02563 2.22954 A20 2.06885 0.00025 0.00000 0.02666 0.02668 2.09553 A21 1.60192 0.00076 0.00000 -0.02741 -0.03168 1.57024 A22 1.92459 0.00109 0.00000 -0.00809 -0.00717 1.91742 A23 1.32184 0.00035 0.00000 0.07933 0.08187 1.40371 A24 2.07745 -0.00127 0.00000 -0.04182 -0.03938 2.03807 A25 1.68619 0.00191 0.00000 0.07321 0.07393 1.76012 A26 2.21146 -0.00147 0.00000 -0.07846 -0.07695 2.13451 A27 1.32386 -0.00155 0.00000 -0.01787 -0.02117 1.30269 A28 2.20887 -0.00022 0.00000 -0.01072 -0.01142 2.19745 A29 1.78175 0.00023 0.00000 0.01398 0.01446 1.79621 A30 2.03184 0.00073 0.00000 0.02584 0.02566 2.05750 A31 1.67525 -0.00074 0.00000 -0.06806 -0.06916 1.60609 A32 2.17497 -0.00083 0.00000 -0.01641 -0.01862 2.15635 A33 2.07714 0.00057 0.00000 0.03029 0.03142 2.10855 A34 1.51386 0.00004 0.00000 -0.01948 -0.02141 1.49245 A35 1.90275 0.00073 0.00000 0.05395 0.05600 1.95874 A36 1.95240 0.00021 0.00000 0.00092 0.00123 1.95363 D1 0.04901 -0.00006 0.00000 -0.01253 -0.01227 0.03675 D2 -3.12753 0.00023 0.00000 0.00487 0.00494 -3.12259 D3 -3.09583 -0.00015 0.00000 -0.01834 -0.01816 -3.11399 D4 0.01081 0.00014 0.00000 -0.00094 -0.00096 0.00985 D5 0.01198 -0.00008 0.00000 -0.00365 -0.00349 0.00849 D6 -3.13703 0.00002 0.00000 -0.00017 -0.00030 -3.13733 D7 -3.12648 0.00000 0.00000 0.00194 0.00217 -3.12430 D8 0.00770 0.00010 0.00000 0.00543 0.00536 0.01306 D9 -0.08238 0.00027 0.00000 0.02228 0.02176 -0.06062 D10 -3.07867 0.00078 0.00000 0.05436 0.05449 -3.02418 D11 3.09282 -0.00001 0.00000 0.00548 0.00518 3.09800 D12 0.09653 0.00050 0.00000 0.03755 0.03791 0.13444 D13 0.05563 -0.00037 0.00000 -0.01598 -0.01561 0.04001 D14 -2.94539 0.00014 0.00000 -0.01245 -0.01150 -2.95689 D15 3.05116 -0.00104 0.00000 -0.04692 -0.04652 3.00464 D16 0.05014 -0.00053 0.00000 -0.04340 -0.04240 0.00773 D17 2.22640 -0.00091 0.00000 -0.07565 -0.07397 2.15242 D18 -2.48316 -0.00145 0.00000 -0.14817 -0.14742 -2.63058 D19 0.20798 -0.00152 0.00000 -0.10701 -0.10636 0.10162 D20 -0.76580 -0.00034 0.00000 -0.04372 -0.04181 -0.80761 D21 0.80783 -0.00088 0.00000 -0.11623 -0.11526 0.69257 D22 -2.78422 -0.00095 0.00000 -0.07507 -0.07419 -2.85842 D23 0.00200 0.00027 0.00000 0.00082 0.00084 0.00285 D24 3.12313 0.00011 0.00000 0.00033 0.00055 3.12368 D25 3.00753 -0.00014 0.00000 -0.00721 -0.00836 2.99916 D26 -0.15453 -0.00031 0.00000 -0.00770 -0.00865 -0.16319 D27 -0.64492 -0.00047 0.00000 0.03057 0.03095 -0.61397 D28 2.80553 0.00004 0.00000 0.05833 0.05679 2.86232 D29 0.62877 0.00095 0.00000 0.11667 0.11571 0.74448 D30 2.63972 -0.00001 0.00000 0.03639 0.03765 2.67737 D31 -0.19301 0.00050 0.00000 0.06416 0.06348 -0.12953 D32 -2.36977 0.00142 0.00000 0.12249 0.12241 -2.24736 D33 -0.03719 -0.00004 0.00000 0.00936 0.00906 -0.02812 D34 3.11210 -0.00015 0.00000 0.00575 0.00576 3.11786 D35 3.12571 0.00013 0.00000 0.00991 0.00941 3.13512 D36 -0.00818 0.00003 0.00000 0.00630 0.00611 -0.00208 D37 -2.51054 -0.00039 0.00000 -0.10944 -0.10915 -2.61970 D38 1.21484 -0.00093 0.00000 -0.09664 -0.09684 1.11800 D39 -0.75045 -0.00071 0.00000 -0.11340 -0.11404 -0.86449 D40 -0.23911 -0.00226 0.00000 -0.14084 -0.13994 -0.37905 D41 -2.79692 -0.00280 0.00000 -0.12804 -0.12762 -2.92454 D42 1.52098 -0.00258 0.00000 -0.14480 -0.14483 1.37615 D43 1.60275 -0.00070 0.00000 -0.10546 -0.10548 1.49727 D44 -0.95506 -0.00124 0.00000 -0.09266 -0.09316 -1.04822 D45 -2.92034 -0.00101 0.00000 -0.10942 -0.11037 -3.03071 D46 0.77994 -0.00100 0.00000 0.08026 0.08023 0.86016 D47 -1.39269 -0.00018 0.00000 0.09867 0.09737 -1.29531 D48 2.93541 -0.00047 0.00000 0.10028 0.09975 3.03516 D49 2.41823 0.00064 0.00000 0.15027 0.15039 2.56863 D50 0.24561 0.00146 0.00000 0.16868 0.16754 0.41315 D51 -1.70948 0.00117 0.00000 0.17030 0.16992 -1.53956 D52 -1.38896 0.00128 0.00000 0.17472 0.17590 -1.21306 D53 2.72160 0.00211 0.00000 0.19313 0.19305 2.91465 D54 0.76652 0.00181 0.00000 0.19474 0.19542 0.96194 Item Value Threshold Converged? Maximum Force 0.011512 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.652493 0.001800 NO RMS Displacement 0.115371 0.001200 NO Predicted change in Energy=-4.198177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319473 -2.865252 0.500322 2 6 0 0.211160 -3.519779 0.081029 3 6 0 -0.961449 -2.799384 -0.397359 4 6 0 -0.945125 -1.345554 -0.343258 5 6 0 0.272217 -0.698927 0.142212 6 6 0 1.351665 -1.417912 0.526620 7 1 0 2.207803 -3.399769 0.834967 8 1 0 0.164229 -4.608770 0.071647 9 1 0 0.279985 0.390799 0.162442 10 1 0 2.267599 -0.936569 0.868156 11 6 0 -2.070854 -0.633766 -0.569764 12 1 0 -2.873463 -0.862801 -1.263798 13 1 0 -2.121484 0.412756 -0.278785 14 16 0 -3.321938 -2.189985 0.765746 15 8 0 -4.607422 -2.108715 0.140847 16 8 0 -3.079648 -2.364343 2.159029 17 6 0 -2.128384 -3.468512 -0.690419 18 1 0 -2.843660 -3.131479 -1.439391 19 1 0 -2.228336 -4.530043 -0.482568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353725 0.000000 3 C 2.452096 1.456995 0.000000 4 C 2.854736 2.498854 1.454928 0.000000 5 C 2.432685 2.822177 2.494994 1.461414 0.000000 6 C 1.447937 2.432519 2.848280 2.457065 1.352745 7 H 1.089415 2.137618 3.453006 3.943218 3.394253 8 H 2.134996 1.090042 2.181971 3.471512 3.911971 9 H 3.434614 3.912031 3.468690 2.184388 1.089941 10 H 2.180381 3.394331 3.936795 3.457801 2.136590 11 C 4.197492 3.736334 2.439346 1.351005 2.449722 12 H 4.970175 4.287539 2.856023 2.190646 3.449496 13 H 4.815862 4.586450 3.417248 2.116514 2.672617 14 S 4.697780 3.836662 2.701127 2.755393 3.940812 15 O 5.985787 5.021295 3.749640 3.772160 5.079211 16 O 4.728054 4.059869 3.348305 3.443191 4.251607 17 C 3.697229 2.463986 1.376718 2.455111 3.758558 18 H 4.600548 3.434295 2.176887 2.827627 4.257637 19 H 4.040365 2.699892 2.146496 3.436133 4.617421 6 7 8 9 10 6 C 0.000000 7 H 2.180781 0.000000 8 H 3.434906 2.494100 0.000000 9 H 2.133673 4.305483 5.001734 0.000000 10 H 1.089620 2.464149 4.306234 2.492097 0.000000 11 C 3.678394 5.284975 4.605178 2.666890 4.580554 12 H 4.622278 6.054774 5.004325 3.681020 5.566074 13 H 4.007841 5.875246 5.528382 2.441765 4.732884 14 S 4.742978 5.660954 4.299495 4.471943 5.729263 15 O 6.011385 6.971077 5.387366 5.489516 7.012047 16 O 4.816329 5.548188 4.462887 4.781664 5.683128 17 C 4.218635 4.597178 2.671518 4.628379 5.307028 18 H 4.939865 5.546347 3.676006 4.972874 6.022240 19 H 4.849766 4.763691 2.457177 5.560792 5.911932 11 12 13 14 15 11 C 0.000000 12 H 1.085505 0.000000 13 H 1.087401 1.778418 0.000000 14 S 2.402211 2.466089 3.050638 0.000000 15 O 3.019043 2.555766 3.565641 1.431633 0.000000 16 O 3.385097 3.743379 3.817499 1.424901 2.544110 17 C 2.837896 2.770132 3.903041 2.275878 2.947147 18 H 2.755368 2.275658 3.798704 2.444953 2.579545 19 H 3.900434 3.804625 4.948152 2.868820 3.451307 16 17 18 19 16 O 0.000000 17 C 3.200539 0.000000 18 H 3.686844 1.089115 0.000000 19 H 3.520373 1.086297 1.802808 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.843444 -0.820831 0.356629 2 6 0 1.751783 -1.413554 -0.181447 3 6 0 0.630660 -0.629398 -0.682466 4 6 0 0.675700 0.815919 -0.521694 5 6 0 1.871450 1.393098 0.088860 6 6 0 2.906051 0.619562 0.490308 7 1 0 3.694902 -1.401708 0.709371 8 1 0 1.681319 -2.497442 -0.273172 9 1 0 1.902131 2.478010 0.188849 10 1 0 3.807232 1.050356 0.925695 11 6 0 -0.415929 1.572300 -0.769583 12 1 0 -1.174551 1.415087 -1.529910 13 1 0 -0.462814 2.596452 -0.407155 14 16 0 -1.789066 -0.040484 0.363573 15 8 0 -3.027097 0.119889 -0.337234 16 8 0 -1.645734 -0.320047 1.753409 17 6 0 -0.528356 -1.244070 -1.099852 18 1 0 -1.183519 -0.835318 -1.867872 19 1 0 -0.665819 -2.314597 -0.976896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043081 0.6998855 0.6506588 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 337.7173087457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 0.032703 -0.012599 -0.006167 Ang= 4.08 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) = 0.610569829280E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-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 0.001411365 0.001173782 0.001094906 2 6 -0.001648505 -0.000545450 -0.000571823 3 6 0.006158813 -0.003483545 -0.000160320 4 6 0.022688220 -0.012066484 0.000677215 5 6 -0.001582553 0.000992028 0.000271195 6 6 0.001688436 -0.001407476 0.000432112 7 1 0.000087571 -0.000026251 -0.000044810 8 1 0.000131097 -0.000080660 -0.000322475 9 1 -0.000100729 0.000078282 0.000051862 10 1 0.000067001 0.000012264 0.000002839 11 6 -0.021150510 0.015643054 -0.000356770 12 1 0.001230767 -0.002293773 -0.000945406 13 1 -0.001266991 0.000893753 0.000078637 14 16 -0.009016266 0.001425254 -0.000111125 15 8 -0.000307022 -0.000038039 0.000393348 16 8 0.004027706 0.000154279 -0.000421177 17 6 -0.002391627 -0.000191960 0.001210760 18 1 0.000184867 -0.000522600 -0.000698274 19 1 -0.000211638 0.000283543 -0.000580695 ------------------------------------------------------------------- Cartesian Forces: Max 0.022688220 RMS 0.005194981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025295027 RMS 0.002705123 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 --- -0.05018 -0.00024 0.00368 0.01127 0.01176 Eigenvalues --- 0.01270 0.01448 0.01788 0.01884 0.02186 Eigenvalues --- 0.02285 0.02661 0.02741 0.02785 0.03026 Eigenvalues --- 0.03251 0.03602 0.03744 0.04112 0.05358 Eigenvalues --- 0.06238 0.06631 0.07030 0.07723 0.08962 Eigenvalues --- 0.10545 0.10873 0.11007 0.11013 0.13216 Eigenvalues --- 0.14587 0.15422 0.15637 0.24748 0.24845 Eigenvalues --- 0.24928 0.25099 0.26029 0.26604 0.26647 Eigenvalues --- 0.27858 0.28303 0.31229 0.35229 0.40388 Eigenvalues --- 0.42386 0.47656 0.52444 0.53066 0.54126 Eigenvalues --- 0.69498 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D18 1 0.67620 0.46123 0.24786 0.24694 -0.17328 A27 D21 A23 D17 D20 1 -0.17231 -0.16980 -0.14135 -0.10976 -0.10628 RFO step: Lambda0=2.311081941D-06 Lambda=-7.37090235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.08316560 RMS(Int)= 0.00448884 Iteration 2 RMS(Cart)= 0.00447867 RMS(Int)= 0.00092189 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00092184 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55817 0.00213 0.00000 0.01052 0.01068 2.56885 R2 2.73620 -0.00012 0.00000 -0.00886 -0.00875 2.72746 R3 2.05870 0.00007 0.00000 0.00026 0.00026 2.05895 R4 2.75332 -0.00009 0.00000 -0.01145 -0.01141 2.74191 R5 2.05988 0.00008 0.00000 -0.00080 -0.00080 2.05909 R6 2.74942 0.00106 0.00000 0.00411 0.00421 2.75363 R7 2.60162 0.00516 0.00000 0.00156 0.00278 2.60440 R8 2.76167 0.00014 0.00000 -0.01902 -0.01917 2.74250 R9 2.55303 0.02530 0.00000 0.10365 0.10265 2.65568 R10 2.55632 0.00212 0.00000 0.01238 0.01234 2.56865 R11 2.05969 0.00008 0.00000 -0.00091 -0.00091 2.05878 R12 2.05908 0.00006 0.00000 -0.00009 -0.00009 2.05899 R13 2.05131 0.00018 0.00000 0.00184 0.00184 2.05315 R14 2.05489 0.00094 0.00000 -0.00763 -0.00763 2.04726 R15 4.53952 0.00103 0.00000 -0.12333 -0.12264 4.41688 R16 2.70539 0.00010 0.00000 -0.00434 -0.00434 2.70106 R17 2.69267 0.00025 0.00000 0.00166 0.00166 2.69433 R18 4.30079 0.00364 0.00000 0.13940 0.13846 4.43925 R19 2.05813 0.00020 0.00000 -0.00287 -0.00287 2.05526 R20 2.05280 -0.00037 0.00000 -0.00862 -0.00862 2.04419 A1 2.10265 0.00007 0.00000 0.00324 0.00335 2.10600 A2 2.12411 -0.00002 0.00000 -0.00500 -0.00505 2.11906 A3 2.05639 -0.00004 0.00000 0.00175 0.00170 2.05809 A4 2.11946 0.00007 0.00000 -0.00506 -0.00506 2.11441 A5 2.11876 -0.00004 0.00000 -0.00033 -0.00036 2.11840 A6 2.04484 -0.00003 0.00000 0.00552 0.00550 2.05034 A7 2.06329 -0.00027 0.00000 -0.00100 -0.00166 2.06163 A8 2.10803 0.00099 0.00000 0.03101 0.03132 2.13935 A9 2.09797 -0.00085 0.00000 -0.03208 -0.03173 2.06624 A10 2.05311 0.00062 0.00000 0.01147 0.01217 2.06528 A11 2.10700 -0.00250 0.00000 -0.01947 -0.02119 2.08581 A12 2.11375 0.00174 0.00000 0.00434 0.00499 2.11874 A13 2.12225 -0.00037 0.00000 -0.00943 -0.00979 2.11246 A14 2.04259 0.00010 0.00000 0.00918 0.00935 2.05194 A15 2.11816 0.00027 0.00000 0.00033 0.00051 2.11867 A16 2.10410 -0.00012 0.00000 0.00204 0.00194 2.10604 A17 2.05551 0.00004 0.00000 0.00253 0.00258 2.05809 A18 2.12357 0.00008 0.00000 -0.00458 -0.00453 2.11904 A19 2.22954 -0.00205 0.00000 -0.07816 -0.08068 2.14886 A20 2.09553 0.00130 0.00000 0.02296 0.02352 2.11906 A21 1.57024 0.00025 0.00000 0.00436 0.00455 1.57479 A22 1.91742 0.00071 0.00000 0.03890 0.03921 1.95663 A23 1.40371 -0.00091 0.00000 0.06082 0.06530 1.46901 A24 2.03807 -0.00004 0.00000 -0.04018 -0.04074 1.99734 A25 1.76012 -0.00029 0.00000 0.09147 0.09147 1.85159 A26 2.13451 -0.00134 0.00000 -0.10700 -0.10725 2.02726 A27 1.30269 0.00178 0.00000 -0.01712 -0.01958 1.28311 A28 2.19745 0.00157 0.00000 0.01165 0.01300 2.21045 A29 1.79621 0.00105 0.00000 0.04509 0.04591 1.84212 A30 2.05750 -0.00260 0.00000 -0.02374 -0.02811 2.02938 A31 1.60609 0.00367 0.00000 -0.01889 -0.01809 1.58800 A32 2.15635 0.00177 0.00000 0.01169 0.01144 2.16778 A33 2.10855 -0.00244 0.00000 0.01310 0.01262 2.12117 A34 1.49245 -0.00207 0.00000 -0.02051 -0.02119 1.47126 A35 1.95874 -0.00004 0.00000 0.01289 0.01337 1.97211 A36 1.95363 0.00015 0.00000 -0.01388 -0.01375 1.93989 D1 0.03675 0.00019 0.00000 -0.01639 -0.01641 0.02033 D2 -3.12259 0.00012 0.00000 -0.00756 -0.00792 -3.13051 D3 -3.11399 0.00012 0.00000 -0.01735 -0.01719 -3.13118 D4 0.00985 0.00005 0.00000 -0.00851 -0.00870 0.00116 D5 0.00849 0.00006 0.00000 0.00023 0.00047 0.00897 D6 -3.13733 -0.00016 0.00000 -0.00269 -0.00263 -3.13995 D7 -3.12430 0.00013 0.00000 0.00118 0.00126 -3.12304 D8 0.01306 -0.00009 0.00000 -0.00173 -0.00184 0.01122 D9 -0.06062 -0.00013 0.00000 0.02798 0.02750 -0.03312 D10 -3.02418 0.00083 0.00000 0.04447 0.04376 -2.98042 D11 3.09800 -0.00007 0.00000 0.01955 0.01937 3.11737 D12 0.13444 0.00089 0.00000 0.03604 0.03564 0.17008 D13 0.04001 -0.00013 0.00000 -0.02273 -0.02228 0.01774 D14 -2.95689 0.00074 0.00000 0.00502 0.00539 -2.95151 D15 3.00464 -0.00089 0.00000 -0.03248 -0.03132 2.97332 D16 0.00773 -0.00002 0.00000 -0.00472 -0.00366 0.00408 D17 2.15242 0.00122 0.00000 -0.01648 -0.01522 2.13720 D18 -2.63058 0.00115 0.00000 -0.05374 -0.05330 -2.68388 D19 0.10162 -0.00041 0.00000 -0.02369 -0.02329 0.07833 D20 -0.80761 0.00214 0.00000 -0.00299 -0.00199 -0.80960 D21 0.69257 0.00207 0.00000 -0.04025 -0.04007 0.65250 D22 -2.85842 0.00051 0.00000 -0.01020 -0.01007 -2.86848 D23 0.00285 0.00037 0.00000 0.00783 0.00748 0.01033 D24 3.12368 0.00042 0.00000 0.01201 0.01199 3.13567 D25 2.99916 -0.00087 0.00000 -0.02212 -0.02300 2.97616 D26 -0.16319 -0.00083 0.00000 -0.01794 -0.01849 -0.18168 D27 -0.61397 -0.00085 0.00000 -0.03002 -0.02816 -0.64214 D28 2.86232 -0.00089 0.00000 0.02661 0.02704 2.88936 D29 0.74448 -0.00147 0.00000 0.06411 0.06518 0.80966 D30 2.67737 0.00016 0.00000 -0.00179 -0.00013 2.67724 D31 -0.12953 0.00012 0.00000 0.05484 0.05507 -0.07446 D32 -2.24736 -0.00046 0.00000 0.09234 0.09321 -2.15415 D33 -0.02812 -0.00034 0.00000 0.00396 0.00392 -0.02420 D34 3.11786 -0.00011 0.00000 0.00697 0.00711 3.12498 D35 3.13512 -0.00038 0.00000 -0.00050 -0.00086 3.13426 D36 -0.00208 -0.00016 0.00000 0.00252 0.00233 0.00026 D37 -2.61970 0.00082 0.00000 -0.05983 -0.05981 -2.67950 D38 1.11800 0.00020 0.00000 -0.07268 -0.07095 1.04705 D39 -0.86449 0.00224 0.00000 -0.03738 -0.03720 -0.90169 D40 -0.37905 -0.00121 0.00000 -0.14890 -0.14867 -0.52772 D41 -2.92454 -0.00182 0.00000 -0.16174 -0.15981 -3.08436 D42 1.37615 0.00022 0.00000 -0.12644 -0.12606 1.25009 D43 1.49727 -0.00085 0.00000 -0.07567 -0.07615 1.42112 D44 -1.04822 -0.00146 0.00000 -0.08852 -0.08730 -1.13551 D45 -3.03071 0.00058 0.00000 -0.05321 -0.05354 -3.08425 D46 0.86016 0.00181 0.00000 0.06155 0.06237 0.92254 D47 -1.29531 0.00028 0.00000 0.04828 0.04866 -1.24665 D48 3.03516 0.00096 0.00000 0.07068 0.07143 3.10659 D49 2.56863 0.00159 0.00000 0.14365 0.14412 2.71275 D50 0.41315 0.00006 0.00000 0.13039 0.13040 0.54356 D51 -1.53956 0.00074 0.00000 0.15278 0.15317 -1.38639 D52 -1.21306 0.00246 0.00000 0.18984 0.18949 -1.02356 D53 2.91465 0.00093 0.00000 0.17658 0.17578 3.09043 D54 0.96194 0.00161 0.00000 0.19897 0.19855 1.16049 Item Value Threshold Converged? Maximum Force 0.025295 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.427182 0.001800 NO RMS Displacement 0.083225 0.001200 NO Predicted change in Energy=-4.807550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312528 -2.874465 0.525242 2 6 0 0.226705 -3.540327 0.050351 3 6 0 -0.938710 -2.825476 -0.435521 4 6 0 -0.931829 -1.370189 -0.362040 5 6 0 0.247075 -0.713067 0.171396 6 6 0 1.324890 -1.432327 0.582012 7 1 0 2.193700 -3.406653 0.882222 8 1 0 0.200912 -4.628961 0.011825 9 1 0 0.241079 0.375484 0.215397 10 1 0 2.219001 -0.944645 0.969176 11 6 0 -2.119516 -0.659239 -0.604718 12 1 0 -2.849768 -0.960332 -1.350716 13 1 0 -2.216110 0.386435 -0.338419 14 16 0 -3.292220 -2.124269 0.788651 15 8 0 -4.645825 -2.109075 0.329818 16 8 0 -2.853593 -2.189213 2.143728 17 6 0 -2.121343 -3.460140 -0.748554 18 1 0 -2.847164 -3.082016 -1.464843 19 1 0 -2.257446 -4.519533 -0.577330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359376 0.000000 3 C 2.448170 1.450957 0.000000 4 C 2.843810 2.494347 1.457157 0.000000 5 C 2.435577 2.829923 2.497339 1.451268 0.000000 6 C 1.443308 2.435639 2.846071 2.447014 1.359274 7 H 1.089552 2.139848 3.447638 3.932469 3.398533 8 H 2.139520 1.089621 2.179774 3.470227 3.919415 9 H 3.436012 3.919314 3.473002 2.180946 1.089457 10 H 2.177837 3.398683 3.934696 3.446877 2.139761 11 C 4.238273 3.772868 2.472956 1.405326 2.491184 12 H 4.950539 4.252535 2.822851 2.196350 3.459538 13 H 4.881666 4.640899 3.457969 2.176158 2.745195 14 S 4.672887 3.864342 2.743956 2.732063 3.859935 15 O 6.010489 5.086072 3.852490 3.849465 5.090619 16 O 4.521685 3.961815 3.274773 3.262338 3.960207 17 C 3.709048 2.481534 1.378191 2.435617 3.741940 18 H 4.615902 3.457533 2.183464 2.795538 4.226524 19 H 4.082478 2.742961 2.151513 3.423738 4.617618 6 7 8 9 10 6 C 0.000000 7 H 2.177825 0.000000 8 H 3.436119 2.494561 0.000000 9 H 2.139447 4.308358 5.008745 0.000000 10 H 1.089571 2.463672 4.308525 2.494615 0.000000 11 C 3.724234 5.325702 4.639310 2.704745 4.623995 12 H 4.624499 6.033827 4.962057 3.713550 5.574457 13 H 4.085801 5.943392 5.578428 2.518851 4.811631 14 S 4.673242 5.634588 4.367941 4.365958 5.638941 15 O 6.014235 6.983406 5.471910 5.483426 6.992175 16 O 4.524551 5.343101 4.452795 4.457929 5.353479 17 C 4.214137 4.613230 2.708724 4.606761 5.302537 18 H 4.931240 5.569957 3.723487 4.931000 6.013221 19 H 4.869092 4.814717 2.530336 5.552679 5.933809 11 12 13 14 15 11 C 0.000000 12 H 1.086480 0.000000 13 H 1.083365 1.800013 0.000000 14 S 2.337311 2.475359 2.954984 0.000000 15 O 3.059022 2.714705 3.546495 1.429337 0.000000 16 O 3.230115 3.704228 3.633373 1.425779 2.551233 17 C 2.804592 2.672497 3.869539 2.349149 3.059619 18 H 2.671916 2.124753 3.700974 2.488692 2.720772 19 H 3.862855 3.690106 4.911956 2.945158 3.512489 16 17 18 19 16 O 0.000000 17 C 3.242953 0.000000 18 H 3.717382 1.087595 0.000000 19 H 3.631797 1.081738 1.789386 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840300 -0.720124 0.454950 2 6 0 1.792448 -1.415950 -0.060546 3 6 0 0.657973 -0.733673 -0.654464 4 6 0 0.651560 0.723447 -0.646311 5 6 0 1.788427 1.413965 -0.065882 6 6 0 2.840548 0.723165 0.447402 7 1 0 3.698725 -1.228154 0.893283 8 1 0 1.775547 -2.505404 -0.051627 9 1 0 1.773245 2.503302 -0.071451 10 1 0 3.704001 1.235410 0.870745 11 6 0 -0.521348 1.412469 -0.999123 12 1 0 -1.198430 1.072063 -1.777662 13 1 0 -0.641517 2.468086 -0.787199 14 16 0 -1.776000 0.000785 0.377838 15 8 0 -3.096022 -0.016314 -0.170116 16 8 0 -1.428440 0.000122 1.760606 17 6 0 -0.497456 -1.391968 -1.016461 18 1 0 -1.176007 -1.052495 -1.795684 19 1 0 -0.638588 -2.443829 -0.807114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9919964 0.7072702 0.6631577 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 337.9917428222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997744 0.065769 -0.008874 -0.010173 Ang= 7.70 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) = 0.492429534245E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-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 -0.001465134 -0.001432805 -0.000501057 2 6 0.001582137 0.000425947 0.000635840 3 6 -0.000535820 0.007487338 0.000027273 4 6 -0.016121711 0.011108926 -0.005443706 5 6 0.000051566 -0.001384316 -0.000373127 6 6 -0.000947740 0.001375226 -0.000256765 7 1 0.000092082 -0.000037576 -0.000231084 8 1 0.000031032 0.000017708 -0.000243180 9 1 -0.000126372 -0.000014128 0.000074614 10 1 0.000018633 0.000021766 -0.000052443 11 6 0.016483625 -0.016350112 0.008586130 12 1 0.001249430 0.001003754 -0.000547616 13 1 0.000938979 -0.001707684 0.000930593 14 16 -0.000762732 0.000321149 -0.006514577 15 8 0.001099171 0.000189294 0.000277859 16 8 0.001724802 0.000133575 -0.001098888 17 6 -0.004906649 -0.000031473 0.004488485 18 1 0.001079167 -0.000006894 -0.000368800 19 1 0.000515534 -0.001119695 0.000610450 ------------------------------------------------------------------- Cartesian Forces: Max 0.016483625 RMS 0.004584975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021939171 RMS 0.002428117 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 --- -0.05088 -0.00062 0.00369 0.01138 0.01176 Eigenvalues --- 0.01271 0.01447 0.01788 0.01866 0.02194 Eigenvalues --- 0.02293 0.02688 0.02741 0.02787 0.03026 Eigenvalues --- 0.03321 0.03647 0.03676 0.04116 0.05443 Eigenvalues --- 0.06352 0.06652 0.06993 0.07727 0.08973 Eigenvalues --- 0.10469 0.10872 0.11004 0.11013 0.13386 Eigenvalues --- 0.14540 0.15440 0.15631 0.24719 0.24846 Eigenvalues --- 0.24927 0.25285 0.26208 0.26600 0.26647 Eigenvalues --- 0.27860 0.28304 0.31602 0.36925 0.40388 Eigenvalues --- 0.42387 0.47778 0.52470 0.53086 0.54148 Eigenvalues --- 0.69544 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D30 A23 1 -0.70211 -0.42850 -0.24755 -0.24171 0.16334 A27 D18 D21 D17 D20 1 0.16307 0.15864 0.15752 0.10752 0.10640 RFO step: Lambda0=4.985206341D-04 Lambda=-3.27882955D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.08648150 RMS(Int)= 0.00582986 Iteration 2 RMS(Cart)= 0.00607343 RMS(Int)= 0.00132485 Iteration 3 RMS(Cart)= 0.00003143 RMS(Int)= 0.00132452 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00132452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56885 -0.00193 0.00000 -0.00877 -0.00857 2.56028 R2 2.72746 0.00042 0.00000 0.00577 0.00607 2.73352 R3 2.05895 0.00002 0.00000 0.00023 0.00023 2.05918 R4 2.74191 0.00032 0.00000 0.00618 0.00609 2.74800 R5 2.05909 -0.00001 0.00000 0.00006 0.00006 2.05915 R6 2.75363 -0.00277 0.00000 -0.00058 -0.00136 2.75227 R7 2.60440 0.00116 0.00000 0.01615 0.01618 2.62058 R8 2.74250 -0.00116 0.00000 0.00255 0.00237 2.74487 R9 2.65568 -0.02194 0.00000 -0.08763 -0.08814 2.56755 R10 2.56865 -0.00129 0.00000 -0.00858 -0.00848 2.56017 R11 2.05878 -0.00001 0.00000 0.00041 0.00041 2.05919 R12 2.05899 0.00001 0.00000 0.00018 0.00018 2.05917 R13 2.05315 -0.00074 0.00000 0.00725 0.00725 2.06040 R14 2.04726 -0.00150 0.00000 -0.00069 -0.00069 2.04657 R15 4.41688 -0.00439 0.00000 -0.01135 -0.01050 4.40637 R16 2.70106 -0.00113 0.00000 -0.00882 -0.00882 2.69224 R17 2.69433 -0.00052 0.00000 -0.00041 -0.00041 2.69393 R18 4.43925 -0.00519 0.00000 0.14092 0.14065 4.57990 R19 2.05526 -0.00048 0.00000 -0.00647 -0.00647 2.04879 R20 2.04419 0.00113 0.00000 -0.00656 -0.00656 2.03763 A1 2.10600 -0.00037 0.00000 0.00037 0.00043 2.10642 A2 2.11906 0.00014 0.00000 0.00244 0.00241 2.12147 A3 2.05809 0.00023 0.00000 -0.00278 -0.00281 2.05528 A4 2.11441 -0.00008 0.00000 0.00102 0.00067 2.11508 A5 2.11840 0.00011 0.00000 0.00286 0.00302 2.12142 A6 2.05034 -0.00003 0.00000 -0.00391 -0.00374 2.04660 A7 2.06163 0.00042 0.00000 -0.00140 -0.00159 2.06004 A8 2.13935 -0.00080 0.00000 -0.01263 -0.01088 2.12847 A9 2.06624 0.00040 0.00000 0.01063 0.00899 2.07522 A10 2.06528 -0.00017 0.00000 -0.00101 -0.00057 2.06471 A11 2.08581 0.00099 0.00000 -0.03115 -0.03306 2.05275 A12 2.11874 -0.00088 0.00000 0.02683 0.02777 2.14651 A13 2.11246 0.00043 0.00000 0.00199 0.00149 2.11395 A14 2.05194 -0.00031 0.00000 -0.00451 -0.00426 2.04768 A15 2.11867 -0.00013 0.00000 0.00250 0.00277 2.12144 A16 2.10604 -0.00023 0.00000 -0.00031 -0.00036 2.10567 A17 2.05809 0.00014 0.00000 -0.00222 -0.00220 2.05589 A18 2.11904 0.00010 0.00000 0.00254 0.00257 2.12161 A19 2.14886 0.00114 0.00000 0.00001 -0.00157 2.14729 A20 2.11906 -0.00224 0.00000 0.01360 0.01439 2.13344 A21 1.57479 0.00352 0.00000 0.02224 0.02075 1.59554 A22 1.95663 0.00061 0.00000 -0.01605 -0.01520 1.94143 A23 1.46901 -0.00080 0.00000 0.05189 0.05373 1.52274 A24 1.99734 -0.00123 0.00000 -0.07027 -0.07063 1.92670 A25 1.85159 0.00240 0.00000 0.11591 0.11618 1.96777 A26 2.02726 -0.00260 0.00000 -0.13773 -0.13994 1.88732 A27 1.28311 -0.00118 0.00000 -0.04564 -0.04694 1.23617 A28 2.21045 0.00062 0.00000 0.02548 0.02812 2.23856 A29 1.84212 0.00032 0.00000 0.05630 0.05718 1.89930 A30 2.02938 -0.00024 0.00000 -0.03762 -0.04553 1.98385 A31 1.58800 -0.00144 0.00000 -0.03546 -0.03529 1.55271 A32 2.16778 -0.00214 0.00000 -0.04729 -0.04946 2.11832 A33 2.12117 0.00175 0.00000 0.03800 0.03812 2.15929 A34 1.47126 0.00075 0.00000 -0.04760 -0.04980 1.42146 A35 1.97211 0.00062 0.00000 0.01382 0.01398 1.98609 A36 1.93989 0.00025 0.00000 0.02933 0.02952 1.96940 D1 0.02033 0.00009 0.00000 -0.00575 -0.00575 0.01458 D2 -3.13051 -0.00006 0.00000 -0.01033 -0.01071 -3.14122 D3 -3.13118 0.00015 0.00000 -0.00256 -0.00238 -3.13356 D4 0.00116 0.00000 0.00000 -0.00714 -0.00734 -0.00618 D5 0.00897 -0.00014 0.00000 -0.00994 -0.00968 -0.00071 D6 -3.13995 -0.00005 0.00000 -0.00888 -0.00885 3.13438 D7 -3.12304 -0.00019 0.00000 -0.01305 -0.01295 -3.13600 D8 0.01122 -0.00011 0.00000 -0.01200 -0.01212 -0.00090 D9 -0.03312 0.00013 0.00000 0.03041 0.02999 -0.00313 D10 -2.98042 -0.00006 0.00000 0.04964 0.04875 -2.93167 D11 3.11737 0.00027 0.00000 0.03478 0.03471 -3.13110 D12 0.17008 0.00009 0.00000 0.05401 0.05347 0.22355 D13 0.01774 -0.00033 0.00000 -0.03931 -0.03871 -0.02097 D14 -2.95151 0.00017 0.00000 -0.00799 -0.00808 -2.95959 D15 2.97332 -0.00029 0.00000 -0.06030 -0.05910 2.91422 D16 0.00408 0.00021 0.00000 -0.02898 -0.02847 -0.02439 D17 2.13720 0.00045 0.00000 -0.02337 -0.02345 2.11376 D18 -2.68388 0.00049 0.00000 -0.10248 -0.10115 -2.78502 D19 0.07833 0.00009 0.00000 -0.02844 -0.02813 0.05020 D20 -0.80960 0.00026 0.00000 -0.00281 -0.00339 -0.81299 D21 0.65250 0.00031 0.00000 -0.08192 -0.08109 0.57141 D22 -2.86848 -0.00009 0.00000 -0.00788 -0.00807 -2.87655 D23 0.01033 0.00031 0.00000 0.02513 0.02484 0.03516 D24 3.13567 0.00023 0.00000 0.02463 0.02469 -3.12283 D25 2.97616 0.00000 0.00000 -0.01286 -0.01400 2.96216 D26 -0.18168 -0.00008 0.00000 -0.01336 -0.01415 -0.19583 D27 -0.64214 -0.00193 0.00000 -0.00044 0.00017 -0.64197 D28 2.88936 -0.00047 0.00000 0.01070 0.01095 2.90031 D29 0.80966 -0.00066 0.00000 0.07623 0.07794 0.88760 D30 2.67724 -0.00150 0.00000 0.03493 0.03561 2.71284 D31 -0.07446 -0.00004 0.00000 0.04607 0.04639 -0.02807 D32 -2.15415 -0.00023 0.00000 0.11160 0.11337 -2.04078 D33 -0.02420 -0.00008 0.00000 -0.00032 -0.00041 -0.02462 D34 3.12498 -0.00017 0.00000 -0.00139 -0.00125 3.12372 D35 3.13426 0.00001 0.00000 0.00027 -0.00019 3.13407 D36 0.00026 -0.00008 0.00000 -0.00080 -0.00103 -0.00078 D37 -2.67950 -0.00050 0.00000 -0.08001 -0.08075 -2.76025 D38 1.04705 -0.00145 0.00000 -0.10242 -0.09936 0.94769 D39 -0.90169 -0.00101 0.00000 -0.05850 -0.06123 -0.96292 D40 -0.52772 0.00027 0.00000 -0.08589 -0.08571 -0.61343 D41 -3.08436 -0.00067 0.00000 -0.10830 -0.10431 3.09452 D42 1.25009 -0.00024 0.00000 -0.06438 -0.06618 1.18391 D43 1.42112 0.00049 0.00000 -0.08525 -0.08583 1.33529 D44 -1.13551 -0.00045 0.00000 -0.10766 -0.10443 -1.23995 D45 -3.08425 -0.00002 0.00000 -0.06374 -0.06630 3.13263 D46 0.92254 -0.00421 0.00000 0.00961 0.01033 0.93287 D47 -1.24665 -0.00217 0.00000 0.05107 0.05102 -1.19564 D48 3.10659 -0.00279 0.00000 0.03824 0.03908 -3.13752 D49 2.71275 -0.00198 0.00000 0.10955 0.11026 2.82301 D50 0.54356 0.00005 0.00000 0.15101 0.15095 0.69450 D51 -1.38639 -0.00057 0.00000 0.13818 0.13901 -1.24738 D52 -1.02356 -0.00084 0.00000 0.17840 0.17670 -0.84686 D53 3.09043 0.00120 0.00000 0.21986 0.21739 -2.97537 D54 1.16049 0.00058 0.00000 0.20703 0.20545 1.36594 Item Value Threshold Converged? Maximum Force 0.021939 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.456924 0.001800 NO RMS Displacement 0.088066 0.001200 NO Predicted change in Energy=-1.895599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281481 -2.878562 0.546559 2 6 0 0.223805 -3.539442 0.017262 3 6 0 -0.937764 -2.822522 -0.484157 4 6 0 -0.934624 -1.368651 -0.397763 5 6 0 0.214073 -0.717261 0.207218 6 6 0 1.276546 -1.435350 0.644188 7 1 0 2.157989 -3.409318 0.917257 8 1 0 0.212510 -4.626097 -0.062733 9 1 0 0.191819 0.369757 0.279955 10 1 0 2.148937 -0.952862 1.084085 11 6 0 -2.098299 -0.719480 -0.663219 12 1 0 -2.799124 -1.046192 -1.431912 13 1 0 -2.247575 0.323871 -0.414175 14 16 0 -3.266303 -2.084707 0.823049 15 8 0 -4.664895 -2.121585 0.554231 16 8 0 -2.611800 -2.025332 2.088092 17 6 0 -2.121146 -3.472572 -0.800581 18 1 0 -2.853316 -3.022136 -1.461232 19 1 0 -2.279946 -4.529566 -0.658446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354842 0.000000 3 C 2.447562 1.454179 0.000000 4 C 2.843008 2.495303 1.456440 0.000000 5 C 2.434283 2.828584 2.497369 1.452520 0.000000 6 C 1.446518 2.434851 2.846151 2.445277 1.354785 7 H 1.089673 2.137286 3.448475 3.931648 3.395606 8 H 2.137244 1.089654 2.180278 3.469743 3.918147 9 H 3.436570 3.918146 3.471379 2.179504 1.089676 10 H 2.179388 3.396268 3.934810 3.446316 2.137311 11 C 4.189046 3.715832 2.408670 1.358687 2.470775 12 H 4.891141 4.177859 2.741943 2.156341 3.445911 13 H 4.861360 4.606414 3.408856 2.142135 2.744048 14 S 4.624823 3.866058 2.770425 2.727608 3.789746 15 O 5.994369 5.118403 3.932057 3.922770 5.088898 16 O 4.273401 3.823810 3.170864 3.069792 3.637897 17 C 3.707492 2.484378 1.386752 2.448792 3.749753 18 H 4.598738 3.452858 2.159598 2.747064 4.183904 19 H 4.106289 2.775914 2.178492 3.445175 4.637152 6 7 8 9 10 6 C 0.000000 7 H 2.179004 0.000000 8 H 3.436971 2.495159 0.000000 9 H 2.137220 4.307364 5.007636 0.000000 10 H 1.089665 2.462131 4.307852 2.495246 0.000000 11 C 3.689357 5.277227 4.578436 2.705671 4.598537 12 H 4.590503 5.972933 4.874455 3.725740 5.551779 13 H 4.078532 5.926079 5.538747 2.536645 4.817068 14 S 4.592508 5.584480 4.398342 4.275272 5.538414 15 O 5.981616 6.952827 5.517455 5.465317 6.933611 16 O 4.189531 5.102662 4.400767 4.106834 4.982251 17 C 4.216863 4.611503 2.705733 4.613118 5.304197 18 H 4.899637 5.560603 3.731995 4.879500 5.981895 19 H 4.890773 4.840771 2.564475 5.567188 5.953505 11 12 13 14 15 11 C 0.000000 12 H 1.090315 0.000000 13 H 1.083000 1.793618 0.000000 14 S 2.331752 2.526186 2.893057 0.000000 15 O 3.167886 2.929562 3.572325 1.424669 0.000000 16 O 3.088469 3.658447 3.451486 1.425565 2.564605 17 C 2.756612 2.597221 3.818151 2.423578 3.182977 18 H 2.551295 1.976905 3.557951 2.503452 2.855679 19 H 3.814417 3.605786 4.859688 3.024080 3.599574 16 17 18 19 16 O 0.000000 17 C 3.267977 0.000000 18 H 3.694543 1.084171 0.000000 19 H 3.731593 1.078265 1.801545 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799354 -0.633397 0.562800 2 6 0 1.794645 -1.409463 0.089644 3 6 0 0.659109 -0.828263 -0.608497 4 6 0 0.629431 0.617455 -0.782375 5 6 0 1.719657 1.400330 -0.227100 6 6 0 2.761013 0.803567 0.401306 7 1 0 3.656582 -1.063257 1.080262 8 1 0 1.809010 -2.493019 0.203862 9 1 0 1.672349 2.481931 -0.350766 10 1 0 3.590624 1.382660 0.805987 11 6 0 -0.523892 1.173549 -1.236946 12 1 0 -1.161674 0.695005 -1.980596 13 1 0 -0.709721 2.239377 -1.188309 14 16 0 -1.770314 0.056582 0.386595 15 8 0 -3.145111 -0.070106 0.035073 16 8 0 -1.209437 0.358219 1.662003 17 6 0 -0.486430 -1.559997 -0.883068 18 1 0 -1.177447 -1.255857 -1.661156 19 1 0 -0.635643 -2.579732 -0.565999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9809324 0.7232066 0.6792951 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 339.2574636121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997235 0.073897 -0.007274 -0.003025 Ang= 8.52 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) = 0.632744701250E-02 A.U. after 17 cycles NFock= 16 Conv=0.68D-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 0.000644753 -0.001733244 -0.000039092 2 6 0.000981883 -0.001605819 -0.000813322 3 6 -0.012101306 -0.015605977 -0.001287527 4 6 0.010291685 -0.006816558 0.002397727 5 6 0.002802909 0.001933941 -0.000210771 6 6 0.000606940 0.001525243 0.000586328 7 1 0.000089694 -0.000018444 -0.000047822 8 1 -0.000093083 -0.000087922 0.000163799 9 1 -0.000086374 0.000123038 0.000079256 10 1 0.000034756 -0.000000541 0.000098295 11 6 -0.014385790 0.016009907 -0.006701282 12 1 -0.001132748 0.000375983 0.001507448 13 1 0.000338386 0.001137555 0.000659303 14 16 -0.001421242 -0.001321361 0.001254518 15 8 0.000654020 0.000581600 -0.001059854 16 8 -0.001070530 -0.000839255 0.000839055 17 6 0.013913393 0.009137654 0.003114680 18 1 -0.002313539 -0.002570632 -0.001245570 19 1 0.002246192 -0.000225168 0.000704830 ------------------------------------------------------------------- Cartesian Forces: Max 0.016009907 RMS 0.004958710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018166580 RMS 0.002652156 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05328 0.00141 0.00414 0.01137 0.01176 Eigenvalues --- 0.01274 0.01457 0.01792 0.01849 0.02191 Eigenvalues --- 0.02301 0.02719 0.02741 0.02786 0.03026 Eigenvalues --- 0.03359 0.03615 0.03705 0.04111 0.05447 Eigenvalues --- 0.06354 0.06646 0.06925 0.07709 0.08968 Eigenvalues --- 0.10396 0.10868 0.11000 0.11011 0.13390 Eigenvalues --- 0.14461 0.15429 0.15616 0.24676 0.24847 Eigenvalues --- 0.24924 0.25652 0.26254 0.26605 0.26647 Eigenvalues --- 0.27858 0.28304 0.32388 0.37641 0.40388 Eigenvalues --- 0.42386 0.47969 0.52523 0.53069 0.54182 Eigenvalues --- 0.69647 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D18 1 0.68378 0.45647 0.24553 0.24268 -0.17707 D21 A27 A23 D17 D20 1 -0.17350 -0.16299 -0.14640 -0.11077 -0.10720 RFO step: Lambda0=1.218364482D-04 Lambda=-3.81258925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06748668 RMS(Int)= 0.00244623 Iteration 2 RMS(Cart)= 0.00265808 RMS(Int)= 0.00053651 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00053650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56028 0.00101 0.00000 -0.00024 -0.00011 2.56017 R2 2.73352 0.00249 0.00000 0.00022 0.00037 2.73389 R3 2.05918 0.00006 0.00000 -0.00011 -0.00011 2.05907 R4 2.74800 0.00162 0.00000 0.00267 0.00265 2.75065 R5 2.05915 0.00008 0.00000 0.00030 0.00030 2.05945 R6 2.75227 0.00776 0.00000 0.00538 0.00515 2.75742 R7 2.62058 -0.01299 0.00000 -0.02342 -0.02313 2.59745 R8 2.74487 0.00326 0.00000 0.00568 0.00557 2.75043 R9 2.56755 0.01817 0.00000 0.03215 0.03177 2.59932 R10 2.56017 0.00113 0.00000 0.00035 0.00037 2.56055 R11 2.05919 0.00013 0.00000 0.00028 0.00028 2.05947 R12 2.05917 0.00007 0.00000 -0.00017 -0.00017 2.05900 R13 2.06040 -0.00045 0.00000 -0.00550 -0.00550 2.05489 R14 2.04657 0.00120 0.00000 0.00003 0.00003 2.04660 R15 4.40637 0.00304 0.00000 0.06050 0.06093 4.46730 R16 2.69224 -0.00046 0.00000 0.00291 0.00291 2.69515 R17 2.69393 0.00022 0.00000 -0.00030 -0.00030 2.69363 R18 4.57990 0.00219 0.00000 -0.08909 -0.08942 4.49047 R19 2.04879 0.00125 0.00000 0.00554 0.00554 2.05433 R20 2.03763 -0.00002 0.00000 0.00724 0.00724 2.04487 A1 2.10642 0.00072 0.00000 -0.00143 -0.00134 2.10508 A2 2.12147 -0.00035 0.00000 0.00086 0.00082 2.12229 A3 2.05528 -0.00037 0.00000 0.00057 0.00053 2.05580 A4 2.11508 0.00027 0.00000 0.00313 0.00303 2.11810 A5 2.12142 -0.00013 0.00000 -0.00159 -0.00155 2.11987 A6 2.04660 -0.00015 0.00000 -0.00156 -0.00151 2.04509 A7 2.06004 -0.00059 0.00000 0.00006 -0.00015 2.05989 A8 2.12847 -0.00088 0.00000 -0.00564 -0.00479 2.12368 A9 2.07522 0.00153 0.00000 0.00855 0.00782 2.08304 A10 2.06471 -0.00090 0.00000 -0.00551 -0.00508 2.05963 A11 2.05275 0.00004 0.00000 0.03110 0.02994 2.08270 A12 2.14651 0.00087 0.00000 -0.02425 -0.02360 2.12290 A13 2.11395 -0.00008 0.00000 0.00447 0.00419 2.11814 A14 2.04768 0.00000 0.00000 -0.00254 -0.00240 2.04528 A15 2.12144 0.00009 0.00000 -0.00195 -0.00181 2.11963 A16 2.10567 0.00059 0.00000 -0.00061 -0.00065 2.10503 A17 2.05589 -0.00032 0.00000 0.00002 0.00003 2.05592 A18 2.12161 -0.00026 0.00000 0.00060 0.00061 2.12222 A19 2.14729 -0.00171 0.00000 0.00620 0.00519 2.15248 A20 2.13344 0.00273 0.00000 -0.00786 -0.00760 2.12584 A21 1.59554 -0.00437 0.00000 -0.00106 -0.00282 1.59272 A22 1.94143 -0.00036 0.00000 0.00942 0.01006 1.95149 A23 1.52274 -0.00009 0.00000 -0.06311 -0.06167 1.46107 A24 1.92670 0.00258 0.00000 0.04308 0.04339 1.97009 A25 1.96777 -0.00201 0.00000 -0.06256 -0.06225 1.90552 A26 1.88732 0.00089 0.00000 0.07076 0.07098 1.95830 A27 1.23617 0.00284 0.00000 0.03237 0.03111 1.26728 A28 2.23856 0.00043 0.00000 -0.00804 -0.00782 2.23074 A29 1.89930 0.00123 0.00000 -0.02230 -0.02141 1.87789 A30 1.98385 -0.00241 0.00000 0.00832 0.00626 1.99012 A31 1.55271 0.00221 0.00000 0.03507 0.03498 1.58769 A32 2.11832 0.00292 0.00000 0.02837 0.02723 2.14555 A33 2.15929 -0.00298 0.00000 -0.02281 -0.02280 2.13649 A34 1.42146 -0.00068 0.00000 0.02735 0.02598 1.44744 A35 1.98609 0.00051 0.00000 -0.01367 -0.01293 1.97316 A36 1.96940 -0.00028 0.00000 -0.01743 -0.01729 1.95212 D1 0.01458 -0.00002 0.00000 0.00670 0.00675 0.02133 D2 -3.14122 -0.00010 0.00000 0.00445 0.00428 -3.13695 D3 -3.13356 0.00004 0.00000 0.00708 0.00721 -3.12636 D4 -0.00618 -0.00004 0.00000 0.00482 0.00473 -0.00145 D5 -0.00071 -0.00001 0.00000 0.00236 0.00253 0.00182 D6 3.13438 -0.00001 0.00000 0.00276 0.00277 3.13716 D7 -3.13600 -0.00007 0.00000 0.00199 0.00209 -3.13391 D8 -0.00090 -0.00007 0.00000 0.00240 0.00234 0.00143 D9 -0.00313 -0.00007 0.00000 -0.01560 -0.01595 -0.01908 D10 -2.93167 -0.00060 0.00000 -0.03275 -0.03310 -2.96477 D11 -3.13110 0.00002 0.00000 -0.01343 -0.01357 3.13851 D12 0.22355 -0.00052 0.00000 -0.03059 -0.03072 0.19282 D13 -0.02097 0.00020 0.00000 0.01564 0.01599 -0.00498 D14 -2.95959 0.00001 0.00000 0.01162 0.01207 -2.94752 D15 2.91422 0.00042 0.00000 0.03052 0.03118 2.94540 D16 -0.02439 0.00023 0.00000 0.02650 0.02725 0.00287 D17 2.11376 0.00130 0.00000 0.02067 0.02140 2.13516 D18 -2.78502 0.00149 0.00000 0.07101 0.07170 -2.71332 D19 0.05020 0.00002 0.00000 0.01922 0.01960 0.06980 D20 -0.81299 0.00101 0.00000 0.00439 0.00500 -0.80800 D21 0.57141 0.00121 0.00000 0.05473 0.05530 0.62670 D22 -2.87655 -0.00027 0.00000 0.00294 0.00320 -2.87336 D23 0.03516 -0.00024 0.00000 -0.00724 -0.00742 0.02774 D24 -3.12283 -0.00004 0.00000 -0.00847 -0.00844 -3.13127 D25 2.96216 -0.00016 0.00000 0.00399 0.00328 2.96544 D26 -0.19583 0.00005 0.00000 0.00275 0.00226 -0.19357 D27 -0.64197 0.00115 0.00000 -0.00228 -0.00194 -0.64390 D28 2.90031 -0.00084 0.00000 -0.02874 -0.02898 2.87133 D29 0.88760 -0.00179 0.00000 -0.07826 -0.07765 0.80995 D30 2.71284 0.00118 0.00000 -0.00927 -0.00864 2.70420 D31 -0.02807 -0.00082 0.00000 -0.03573 -0.03568 -0.06375 D32 -2.04078 -0.00177 0.00000 -0.08525 -0.08435 -2.12513 D33 -0.02462 0.00012 0.00000 -0.00201 -0.00208 -0.02670 D34 3.12372 0.00013 0.00000 -0.00242 -0.00233 3.12139 D35 3.13407 -0.00009 0.00000 -0.00071 -0.00102 3.13306 D36 -0.00078 -0.00008 0.00000 -0.00113 -0.00127 -0.00204 D37 -2.76025 0.00170 0.00000 0.06247 0.06257 -2.69768 D38 0.94769 0.00239 0.00000 0.06358 0.06411 1.01180 D39 -0.96292 0.00458 0.00000 0.06521 0.06446 -0.89845 D40 -0.61343 0.00016 0.00000 0.06882 0.06948 -0.54395 D41 3.09452 0.00085 0.00000 0.06993 0.07102 -3.11765 D42 1.18391 0.00305 0.00000 0.07157 0.07137 1.25528 D43 1.33529 -0.00001 0.00000 0.05901 0.05901 1.39430 D44 -1.23995 0.00068 0.00000 0.06012 0.06055 -1.17939 D45 3.13263 0.00287 0.00000 0.06175 0.06090 -3.08965 D46 0.93287 0.00292 0.00000 -0.03337 -0.03331 0.89956 D47 -1.19564 0.00030 0.00000 -0.05247 -0.05292 -1.24855 D48 -3.13752 0.00088 0.00000 -0.04463 -0.04451 3.10116 D49 2.82301 0.00112 0.00000 -0.08779 -0.08775 2.73526 D50 0.69450 -0.00151 0.00000 -0.10689 -0.10736 0.58715 D51 -1.24738 -0.00093 0.00000 -0.09905 -0.09895 -1.34633 D52 -0.84686 0.00023 0.00000 -0.12276 -0.12271 -0.96957 D53 -2.97537 -0.00240 0.00000 -0.14187 -0.14231 -3.11768 D54 1.36594 -0.00182 0.00000 -0.13402 -0.13391 1.23203 Item Value Threshold Converged? Maximum Force 0.018167 0.000450 NO RMS Force 0.002652 0.000300 NO Maximum Displacement 0.333217 0.001800 NO RMS Displacement 0.067509 0.001200 NO Predicted change in Energy=-2.202119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301901 -2.876062 0.528845 2 6 0 0.223648 -3.535982 0.041698 3 6 0 -0.943898 -2.819772 -0.450840 4 6 0 -0.932837 -1.362202 -0.383576 5 6 0 0.242512 -0.712796 0.177857 6 6 0 1.312077 -1.431018 0.597580 7 1 0 2.183522 -3.407819 0.885551 8 1 0 0.199448 -4.624182 -0.012388 9 1 0 0.232415 0.375697 0.230753 10 1 0 2.201304 -0.947804 1.001254 11 6 0 -2.096154 -0.667889 -0.621534 12 1 0 -2.830378 -0.969220 -1.364878 13 1 0 -2.204901 0.374339 -0.347941 14 16 0 -3.313514 -2.120756 0.791150 15 8 0 -4.683167 -2.122118 0.393501 16 8 0 -2.788130 -2.149286 2.115895 17 6 0 -2.115585 -3.471327 -0.754009 18 1 0 -2.845336 -3.078421 -1.457489 19 1 0 -2.250561 -4.531387 -0.583753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354782 0.000000 3 C 2.450829 1.455580 0.000000 4 C 2.849270 2.498726 1.459162 0.000000 5 C 2.434177 2.826530 2.498434 1.455466 0.000000 6 C 1.446714 2.434041 2.849078 2.450927 1.354983 7 H 1.089615 2.137667 3.451448 3.937884 3.395806 8 H 2.136412 1.089812 2.180683 3.472803 3.916247 9 H 3.436073 3.916254 3.472650 2.180712 1.089824 10 H 2.179513 3.395664 3.937656 3.451423 2.137774 11 C 4.212621 3.747974 2.446922 1.375500 2.471923 12 H 4.929297 4.230106 2.796214 2.172107 3.447962 13 H 4.861226 4.619553 3.435558 2.152903 2.729131 14 S 4.684159 3.882790 2.765184 2.760979 3.873474 15 O 6.033886 5.118555 3.896378 3.904650 5.127865 16 O 4.446941 3.911013 3.230924 3.210758 3.873537 17 C 3.698549 2.471708 1.374513 2.446328 3.746797 18 H 4.602830 3.446097 2.166958 2.785022 4.219638 19 H 4.074059 2.739294 2.157467 3.438052 4.623538 6 7 8 9 10 6 C 0.000000 7 H 2.179470 0.000000 8 H 3.436030 2.494470 0.000000 9 H 2.136458 4.307038 5.005896 0.000000 10 H 1.089574 2.462799 4.307047 2.494364 0.000000 11 C 3.699276 5.300391 4.614445 2.690297 4.602167 12 H 4.606999 6.012520 4.936378 3.706149 5.560294 13 H 4.064782 5.923215 5.556861 2.505074 4.794062 14 S 4.680737 5.646490 4.387906 4.372634 5.642090 15 O 6.038395 7.003325 5.501363 5.516204 7.010301 16 O 4.430902 5.273991 4.424966 4.364973 5.251708 17 C 4.211713 4.601577 2.690437 4.613291 5.299495 18 H 4.921517 5.557675 3.707884 4.924798 6.004458 19 H 4.868288 4.804409 2.517462 5.559502 5.930718 11 12 13 14 15 11 C 0.000000 12 H 1.087403 0.000000 13 H 1.083014 1.797368 0.000000 14 S 2.363994 2.491569 2.958386 0.000000 15 O 3.136513 2.802481 3.594974 1.426210 0.000000 16 O 3.188556 3.675612 3.574818 1.425408 2.560965 17 C 2.806634 2.672945 3.868077 2.376257 3.119234 18 H 2.659090 2.111287 3.682772 2.488512 2.778183 19 H 3.866767 3.692612 4.911602 2.971762 3.560501 16 17 18 19 16 O 0.000000 17 C 3.230551 0.000000 18 H 3.692646 1.087104 0.000000 19 H 3.640258 1.082096 1.796742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830446 -0.713378 0.479744 2 6 0 1.791626 -1.416366 -0.032210 3 6 0 0.656631 -0.747878 -0.651583 4 6 0 0.655161 0.710888 -0.685563 5 6 0 1.785825 1.409518 -0.092355 6 6 0 2.828062 0.732987 0.448041 7 1 0 3.688480 -1.210176 0.931663 8 1 0 1.777084 -2.505890 -0.011773 9 1 0 1.766232 2.498902 -0.116325 10 1 0 3.684967 1.252001 0.876421 11 6 0 -0.492906 1.375199 -1.049750 12 1 0 -1.172932 1.015684 -1.818359 13 1 0 -0.625759 2.432707 -0.857535 14 16 0 -1.796129 0.011308 0.374988 15 8 0 -3.135354 -0.031503 -0.113602 16 8 0 -1.362424 0.079895 1.731080 17 6 0 -0.488030 -1.430737 -0.987355 18 1 0 -1.170083 -1.094911 -1.764413 19 1 0 -0.628583 -2.477785 -0.753117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944166 0.7068318 0.6623527 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 338.0820338407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998190 -0.059722 0.006220 0.003438 Ang= -6.90 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) = 0.421562494358E-02 A.U. after 18 cycles NFock= 17 Conv=0.27D-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 0.000480856 -0.000798126 0.000075814 2 6 0.000542959 -0.000854351 -0.000346650 3 6 -0.001156811 -0.001734895 0.000608813 4 6 -0.001905314 0.001292790 0.001220974 5 6 0.000789651 0.000788385 -0.000575456 6 6 0.000261895 0.000850302 0.000264864 7 1 0.000057710 -0.000032117 -0.000039802 8 1 -0.000051129 -0.000080022 0.000072083 9 1 -0.000018815 0.000079302 0.000039027 10 1 0.000025098 0.000036260 0.000054592 11 6 0.000390971 -0.000232239 -0.001397062 12 1 -0.000217603 0.000585260 0.000498702 13 1 0.000461532 -0.000045067 0.000459875 14 16 -0.000634905 -0.000068991 0.000782866 15 8 0.000635409 0.000271225 -0.000755709 16 8 0.000133917 -0.000230771 -0.000561020 17 6 -0.000072899 0.001315128 -0.001027908 18 1 -0.000689386 -0.001029953 0.000053182 19 1 0.000966865 -0.000112122 0.000572814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905314 RMS 0.000691880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001802759 RMS 0.000371953 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05291 0.00168 0.00505 0.01139 0.01179 Eigenvalues --- 0.01274 0.01440 0.01807 0.01886 0.02194 Eigenvalues --- 0.02274 0.02720 0.02741 0.02786 0.03026 Eigenvalues --- 0.03377 0.03708 0.03833 0.04116 0.05459 Eigenvalues --- 0.06107 0.06632 0.06901 0.07698 0.08967 Eigenvalues --- 0.10601 0.10875 0.11006 0.11019 0.13357 Eigenvalues --- 0.14523 0.15422 0.15624 0.24728 0.24846 Eigenvalues --- 0.24927 0.25646 0.26253 0.26612 0.26647 Eigenvalues --- 0.27858 0.28304 0.32509 0.37554 0.40389 Eigenvalues --- 0.42383 0.48111 0.52541 0.53069 0.54183 Eigenvalues --- 0.69633 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D30 D18 1 -0.67904 -0.45879 -0.24676 -0.24440 0.17669 D21 A27 A23 D17 D20 1 0.17486 0.16452 0.14361 0.10685 0.10502 RFO step: Lambda0=3.082003215D-08 Lambda=-7.66691138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06144969 RMS(Int)= 0.00255277 Iteration 2 RMS(Cart)= 0.00259029 RMS(Int)= 0.00035951 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00035951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56017 0.00063 0.00000 0.00193 0.00190 2.56207 R2 2.73389 0.00122 0.00000 0.00389 0.00385 2.73774 R3 2.05907 0.00005 0.00000 -0.00033 -0.00033 2.05874 R4 2.75065 0.00101 0.00000 0.00318 0.00319 2.75384 R5 2.05945 0.00008 0.00000 0.00036 0.00036 2.05980 R6 2.75742 0.00180 0.00000 -0.00401 -0.00409 2.75333 R7 2.59745 -0.00039 0.00000 0.02886 0.02907 2.62652 R8 2.75043 0.00100 0.00000 0.00702 0.00705 2.75748 R9 2.59932 -0.00041 0.00000 -0.03093 -0.03128 2.56804 R10 2.56055 0.00051 0.00000 -0.00102 -0.00104 2.55951 R11 2.05947 0.00008 0.00000 0.00026 0.00026 2.05973 R12 2.05900 0.00006 0.00000 0.00003 0.00003 2.05903 R13 2.05489 -0.00036 0.00000 -0.00366 -0.00366 2.05123 R14 2.04660 0.00003 0.00000 0.00431 0.00431 2.05091 R15 4.46730 0.00004 0.00000 0.07135 0.07169 4.53899 R16 2.69515 -0.00040 0.00000 0.00170 0.00170 2.69684 R17 2.69363 -0.00047 0.00000 -0.00399 -0.00399 2.68964 R18 4.49047 -0.00006 0.00000 -0.04577 -0.04597 4.44451 R19 2.05433 0.00006 0.00000 -0.00809 -0.00809 2.04624 R20 2.04487 0.00008 0.00000 0.00412 0.00412 2.04899 A1 2.10508 0.00008 0.00000 -0.00078 -0.00082 2.10425 A2 2.12229 -0.00005 0.00000 0.00044 0.00046 2.12275 A3 2.05580 -0.00003 0.00000 0.00034 0.00036 2.05617 A4 2.11810 -0.00006 0.00000 0.00082 0.00082 2.11892 A5 2.11987 0.00004 0.00000 -0.00060 -0.00060 2.11928 A6 2.04509 0.00001 0.00000 -0.00024 -0.00024 2.04485 A7 2.05989 -0.00003 0.00000 -0.00008 -0.00017 2.05972 A8 2.12368 0.00007 0.00000 -0.01257 -0.01249 2.11120 A9 2.08304 -0.00001 0.00000 0.01083 0.01080 2.09384 A10 2.05963 -0.00016 0.00000 0.00014 0.00006 2.05969 A11 2.08270 0.00028 0.00000 0.01023 0.00927 2.09197 A12 2.12290 -0.00008 0.00000 -0.00015 -0.00059 2.12231 A13 2.11814 0.00002 0.00000 0.00064 0.00068 2.11882 A14 2.04528 -0.00001 0.00000 -0.00076 -0.00079 2.04449 A15 2.11963 -0.00001 0.00000 0.00008 0.00007 2.11969 A16 2.10503 0.00014 0.00000 -0.00082 -0.00086 2.10416 A17 2.05592 -0.00006 0.00000 0.00011 0.00012 2.05604 A18 2.12222 -0.00009 0.00000 0.00074 0.00075 2.12297 A19 2.15248 0.00034 0.00000 0.04197 0.04114 2.19363 A20 2.12584 -0.00021 0.00000 -0.01781 -0.01787 2.10797 A21 1.59272 -0.00039 0.00000 0.00018 0.00030 1.59301 A22 1.95149 -0.00003 0.00000 -0.01366 -0.01325 1.93824 A23 1.46107 -0.00009 0.00000 -0.05297 -0.05156 1.40951 A24 1.97009 0.00035 0.00000 0.03203 0.03198 2.00207 A25 1.90552 -0.00025 0.00000 -0.08161 -0.08177 1.82375 A26 1.95830 -0.00043 0.00000 0.08148 0.08175 2.04005 A27 1.26728 0.00057 0.00000 0.00768 0.00708 1.27436 A28 2.23074 0.00067 0.00000 0.00754 0.00821 2.23895 A29 1.87789 -0.00012 0.00000 -0.02578 -0.02599 1.85190 A30 1.99012 -0.00055 0.00000 0.00726 0.00604 1.99615 A31 1.58769 -0.00027 0.00000 0.02391 0.02351 1.61120 A32 2.14555 0.00060 0.00000 0.03316 0.03260 2.17815 A33 2.13649 -0.00051 0.00000 -0.04569 -0.04599 2.09050 A34 1.44744 0.00006 0.00000 0.03242 0.03133 1.47877 A35 1.97316 0.00043 0.00000 -0.03562 -0.03567 1.93749 A36 1.95212 -0.00009 0.00000 0.00956 0.01028 1.96239 D1 0.02133 -0.00003 0.00000 0.01240 0.01240 0.03374 D2 -3.13695 -0.00003 0.00000 0.01135 0.01120 -3.12575 D3 -3.12636 0.00001 0.00000 0.01205 0.01212 -3.11423 D4 -0.00145 0.00001 0.00000 0.01100 0.01092 0.00947 D5 0.00182 -0.00004 0.00000 -0.00295 -0.00284 -0.00102 D6 3.13716 0.00002 0.00000 0.00150 0.00150 3.13866 D7 -3.13391 -0.00007 0.00000 -0.00261 -0.00257 -3.13648 D8 0.00143 -0.00002 0.00000 0.00183 0.00177 0.00321 D9 -0.01908 0.00001 0.00000 -0.02142 -0.02160 -0.04068 D10 -2.96477 -0.00019 0.00000 -0.01199 -0.01233 -2.97710 D11 3.13851 0.00001 0.00000 -0.02040 -0.02044 3.11807 D12 0.19282 -0.00020 0.00000 -0.01098 -0.01117 0.18165 D13 -0.00498 0.00007 0.00000 0.02081 0.02102 0.01603 D14 -2.94752 -0.00021 0.00000 -0.03517 -0.03499 -2.98251 D15 2.94540 0.00028 0.00000 0.00893 0.00917 2.95457 D16 0.00287 0.00000 0.00000 -0.04705 -0.04684 -0.04397 D17 2.13516 0.00037 0.00000 0.02491 0.02531 2.16047 D18 -2.71332 0.00023 0.00000 0.07681 0.07740 -2.63592 D19 0.06980 0.00022 0.00000 0.06809 0.06813 0.13793 D20 -0.80800 0.00016 0.00000 0.03570 0.03602 -0.77198 D21 0.62670 0.00002 0.00000 0.08760 0.08811 0.71482 D22 -2.87336 0.00001 0.00000 0.07888 0.07884 -2.79452 D23 0.02774 -0.00014 0.00000 -0.01234 -0.01246 0.01529 D24 -3.13127 -0.00009 0.00000 -0.01478 -0.01475 3.13716 D25 2.96544 0.00019 0.00000 0.04625 0.04576 3.01121 D26 -0.19357 0.00024 0.00000 0.04381 0.04347 -0.15010 D27 -0.64390 0.00019 0.00000 0.06058 0.06107 -0.58283 D28 2.87133 -0.00012 0.00000 0.02808 0.02811 2.89944 D29 0.80995 -0.00020 0.00000 -0.00509 -0.00480 0.80515 D30 2.70420 -0.00009 0.00000 0.00240 0.00287 2.70707 D31 -0.06375 -0.00040 0.00000 -0.03009 -0.03009 -0.09384 D32 -2.12513 -0.00048 0.00000 -0.06326 -0.06300 -2.18813 D33 -0.02670 0.00012 0.00000 0.00311 0.00305 -0.02364 D34 3.12139 0.00006 0.00000 -0.00150 -0.00145 3.11993 D35 3.13306 0.00007 0.00000 0.00566 0.00546 3.13851 D36 -0.00204 0.00001 0.00000 0.00105 0.00095 -0.00109 D37 -2.69768 0.00002 0.00000 0.02022 0.01989 -2.67780 D38 1.01180 -0.00023 0.00000 0.00917 0.00960 1.02140 D39 -0.89845 0.00011 0.00000 0.01405 0.01393 -0.88452 D40 -0.54395 0.00041 0.00000 0.06493 0.06496 -0.47899 D41 -3.11765 0.00016 0.00000 0.05388 0.05468 -3.06297 D42 1.25528 0.00050 0.00000 0.05876 0.05901 1.31428 D43 1.39430 0.00036 0.00000 0.02980 0.02934 1.42364 D44 -1.17939 0.00010 0.00000 0.01875 0.01905 -1.16035 D45 -3.08965 0.00044 0.00000 0.02363 0.02338 -3.06627 D46 0.89956 0.00000 0.00000 -0.04275 -0.04234 0.85721 D47 -1.24855 -0.00063 0.00000 -0.07099 -0.07136 -1.31992 D48 3.10116 -0.00057 0.00000 -0.09359 -0.09323 3.00792 D49 2.73526 -0.00009 0.00000 -0.12253 -0.12201 2.61325 D50 0.58715 -0.00073 0.00000 -0.15077 -0.15103 0.43612 D51 -1.34633 -0.00067 0.00000 -0.17337 -0.17290 -1.51923 D52 -0.96957 0.00016 0.00000 -0.13476 -0.13460 -1.10417 D53 -3.11768 -0.00047 0.00000 -0.16300 -0.16362 3.00188 D54 1.23203 -0.00042 0.00000 -0.18560 -0.18549 1.04654 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.323970 0.001800 NO RMS Displacement 0.061301 0.001200 NO Predicted change in Energy=-4.772791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324232 -2.869837 0.497046 2 6 0 0.230279 -3.526540 0.038600 3 6 0 -0.945796 -2.806359 -0.432380 4 6 0 -0.936148 -1.351746 -0.349563 5 6 0 0.258629 -0.703436 0.180963 6 6 0 1.338010 -1.423007 0.570371 7 1 0 2.214798 -3.403949 0.826432 8 1 0 0.199250 -4.615067 -0.008805 9 1 0 0.252189 0.385280 0.232626 10 1 0 2.239563 -0.941860 0.948407 11 6 0 -2.073679 -0.652144 -0.601205 12 1 0 -2.843256 -0.930063 -1.314469 13 1 0 -2.151805 0.396357 -0.332129 14 16 0 -3.358262 -2.141105 0.777968 15 8 0 -4.681021 -2.067543 0.247370 16 8 0 -2.959568 -2.262840 2.138850 17 6 0 -2.129096 -3.477744 -0.716732 18 1 0 -2.860774 -3.157760 -1.448005 19 1 0 -2.225176 -4.528645 -0.467667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355789 0.000000 3 C 2.453750 1.457269 0.000000 4 C 2.851432 2.498189 1.457001 0.000000 5 C 2.434894 2.826833 2.499823 1.459197 0.000000 6 C 1.448752 2.436123 2.852182 2.454212 1.354432 7 H 1.089439 2.138697 3.454139 3.939919 3.396468 8 H 2.137124 1.090001 2.182194 3.471960 3.916682 9 H 3.437293 3.916690 3.473321 2.183655 1.089960 10 H 2.181434 3.397873 3.940741 3.455123 2.137736 11 C 4.203583 3.738946 2.437471 1.358949 2.460504 12 H 4.940877 4.244892 2.810503 2.178513 3.450995 13 H 4.841321 4.604442 3.423726 2.129317 2.698704 14 S 4.747179 3.917105 2.779837 2.785866 3.937665 15 O 6.063751 5.127682 3.867792 3.859114 5.124972 16 O 4.627624 4.022823 3.310878 3.334144 4.076991 17 C 3.710563 2.477813 1.389896 2.465320 3.768802 18 H 4.623894 3.449725 2.195932 2.858749 4.290445 19 H 4.034924 2.699960 2.145770 3.430486 4.606760 6 7 8 9 10 6 C 0.000000 7 H 2.181388 0.000000 8 H 3.438236 2.495368 0.000000 9 H 2.136114 4.308444 5.006452 0.000000 10 H 1.089592 2.465233 4.309476 2.494654 0.000000 11 C 3.688691 5.291654 4.606723 2.679773 4.592308 12 H 4.612874 6.023909 4.953873 3.702082 5.563794 13 H 4.037748 5.903542 5.544941 2.469466 4.765996 14 S 4.755390 5.714553 4.404019 4.440200 5.727380 15 O 6.062053 7.047950 5.511129 5.509366 7.046496 16 O 4.651303 5.458812 4.485925 4.578385 5.494826 17 C 4.230768 4.610446 2.686234 4.636244 5.318701 18 H 4.971217 5.567324 3.682225 5.006815 6.055283 19 H 4.839298 4.759517 2.468980 5.547469 5.899508 11 12 13 14 15 11 C 0.000000 12 H 1.085465 0.000000 13 H 1.085293 1.789549 0.000000 14 S 2.401932 2.471871 3.021021 0.000000 15 O 3.085720 2.666567 3.578205 1.427108 0.000000 16 O 3.299552 3.703408 3.718810 1.423298 2.565002 17 C 2.828504 2.712563 3.893212 2.351931 3.070909 18 H 2.759475 2.231765 3.792040 2.497205 2.715910 19 H 3.881758 3.748186 4.927414 2.921615 3.549574 16 17 18 19 16 O 0.000000 17 C 3.212480 0.000000 18 H 3.698130 1.082822 0.000000 19 H 3.530883 1.084278 1.801214 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865488 -0.751607 0.416136 2 6 0 1.803789 -1.411813 -0.108354 3 6 0 0.664063 -0.695245 -0.666197 4 6 0 0.671281 0.760190 -0.599046 5 6 0 1.828649 1.412665 0.004304 6 6 0 2.877454 0.695932 0.474186 7 1 0 3.730407 -1.283290 0.811238 8 1 0 1.773643 -2.500757 -0.145691 9 1 0 1.821124 2.501900 0.043338 10 1 0 3.752277 1.179973 0.907315 11 6 0 -0.444951 1.458583 -0.935222 12 1 0 -1.164858 1.173808 -1.696058 13 1 0 -0.538871 2.510148 -0.683723 14 16 0 -1.823644 -0.012950 0.369796 15 8 0 -3.107093 0.056587 -0.250333 16 8 0 -1.518686 -0.120002 1.755912 17 6 0 -0.498645 -1.368051 -1.022922 18 1 0 -1.178191 -1.055219 -1.805773 19 1 0 -0.613769 -2.415953 -0.769335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0002745 0.6926974 0.6473348 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 337.0974736818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999357 -0.035159 0.006427 0.002987 Ang= -4.11 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) = 0.483509558273E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-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 -0.000908835 -0.000173308 -0.000092006 2 6 -0.000144748 0.000559790 0.000217466 3 6 -0.012119798 -0.009472387 -0.000034029 4 6 0.010592639 -0.006804297 -0.001893588 5 6 0.000555814 -0.000119069 0.000683391 6 6 -0.000044257 -0.000321176 -0.000328837 7 1 -0.000033920 0.000039842 -0.000001510 8 1 0.000152857 0.000087204 -0.000179943 9 1 -0.000099719 -0.000084648 0.000073926 10 1 -0.000032400 -0.000080830 0.000029476 11 6 -0.011035879 0.010377837 -0.001497742 12 1 0.000484349 -0.000746826 -0.000475792 13 1 -0.001035103 0.000395837 0.000391139 14 16 -0.001524135 -0.000310342 -0.000975740 15 8 0.000425315 -0.000261414 0.000361135 16 8 0.001076794 0.000160850 -0.000279216 17 6 0.013955218 0.005672048 0.005316950 18 1 -0.000078076 0.001578931 0.000497492 19 1 -0.000186113 -0.000498044 -0.001812569 ------------------------------------------------------------------- Cartesian Forces: Max 0.013955218 RMS 0.003977357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013385655 RMS 0.001956680 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04919 0.00321 0.00487 0.01135 0.01179 Eigenvalues --- 0.01279 0.01442 0.01808 0.01897 0.02116 Eigenvalues --- 0.02404 0.02731 0.02746 0.02794 0.03028 Eigenvalues --- 0.03403 0.03661 0.03734 0.04121 0.05426 Eigenvalues --- 0.05958 0.06560 0.06799 0.07752 0.08971 Eigenvalues --- 0.10747 0.10895 0.11007 0.11056 0.13331 Eigenvalues --- 0.14631 0.15440 0.15648 0.24769 0.24850 Eigenvalues --- 0.24932 0.25967 0.26319 0.26644 0.26651 Eigenvalues --- 0.27861 0.28305 0.33961 0.38528 0.40389 Eigenvalues --- 0.42387 0.48454 0.52670 0.53103 0.54227 Eigenvalues --- 0.69765 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D21 1 0.69669 0.40967 0.23775 0.23172 -0.20352 D18 A27 A23 D20 D40 1 -0.18989 -0.15343 -0.14876 -0.11795 0.10680 RFO step: Lambda0=2.634719846D-05 Lambda=-1.68793933D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02052815 RMS(Int)= 0.00033364 Iteration 2 RMS(Cart)= 0.00032424 RMS(Int)= 0.00009285 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56207 -0.00093 0.00000 -0.00297 -0.00298 2.55909 R2 2.73774 -0.00033 0.00000 -0.00093 -0.00094 2.73681 R3 2.05874 -0.00005 0.00000 0.00018 0.00018 2.05892 R4 2.75384 -0.00078 0.00000 0.00144 0.00144 2.75528 R5 2.05980 -0.00008 0.00000 0.00002 0.00002 2.05982 R6 2.75333 0.00205 0.00000 0.00546 0.00537 2.75870 R7 2.62652 -0.01339 0.00000 -0.04138 -0.04143 2.58509 R8 2.75748 0.00027 0.00000 -0.00179 -0.00178 2.75570 R9 2.56804 0.01245 0.00000 0.03188 0.03183 2.59987 R10 2.55951 -0.00020 0.00000 -0.00043 -0.00042 2.55908 R11 2.05973 -0.00008 0.00000 -0.00002 -0.00002 2.05970 R12 2.05903 -0.00005 0.00000 -0.00016 -0.00016 2.05887 R13 2.05123 0.00016 0.00000 -0.00001 -0.00001 2.05122 R14 2.05091 0.00055 0.00000 -0.00347 -0.00347 2.04744 R15 4.53899 -0.00004 0.00000 -0.03220 -0.03215 4.50684 R16 2.69684 -0.00054 0.00000 -0.00273 -0.00273 2.69411 R17 2.68964 0.00002 0.00000 0.00068 0.00068 2.69032 R18 4.44451 0.00010 0.00000 -0.00471 -0.00464 4.43987 R19 2.04624 0.00018 0.00000 0.00631 0.00631 2.05254 R20 2.04899 0.00008 0.00000 0.00207 0.00207 2.05106 A1 2.10425 0.00038 0.00000 0.00013 0.00009 2.10435 A2 2.12275 -0.00017 0.00000 0.00078 0.00080 2.12355 A3 2.05617 -0.00021 0.00000 -0.00090 -0.00088 2.05528 A4 2.11892 0.00033 0.00000 0.00213 0.00210 2.12102 A5 2.11928 -0.00024 0.00000 -0.00037 -0.00035 2.11892 A6 2.04485 -0.00009 0.00000 -0.00179 -0.00177 2.04308 A7 2.05972 -0.00039 0.00000 -0.00244 -0.00250 2.05722 A8 2.11120 -0.00156 0.00000 0.00208 0.00205 2.11325 A9 2.09384 0.00200 0.00000 0.00336 0.00332 2.09717 A10 2.05969 -0.00025 0.00000 -0.00057 -0.00069 2.05900 A11 2.09197 -0.00089 0.00000 0.00304 0.00292 2.09489 A12 2.12231 0.00107 0.00000 -0.00606 -0.00617 2.11614 A13 2.11882 -0.00021 0.00000 0.00124 0.00123 2.12006 A14 2.04449 0.00004 0.00000 -0.00152 -0.00152 2.04297 A15 2.11969 0.00017 0.00000 0.00032 0.00032 2.12001 A16 2.10416 0.00015 0.00000 -0.00007 -0.00009 2.10408 A17 2.05604 -0.00014 0.00000 -0.00065 -0.00064 2.05540 A18 2.12297 -0.00001 0.00000 0.00071 0.00072 2.12370 A19 2.19363 -0.00218 0.00000 -0.03044 -0.03039 2.16323 A20 2.10797 0.00262 0.00000 0.01514 0.01505 2.12302 A21 1.59301 -0.00318 0.00000 -0.00883 -0.00878 1.58423 A22 1.93824 -0.00016 0.00000 0.01364 0.01369 1.95193 A23 1.40951 0.00115 0.00000 0.01261 0.01268 1.42219 A24 2.00207 0.00069 0.00000 -0.00700 -0.00695 1.99512 A25 1.82375 -0.00109 0.00000 0.02201 0.02175 1.84551 A26 2.04005 0.00045 0.00000 -0.03207 -0.03225 2.00780 A27 1.27436 0.00107 0.00000 0.00997 0.01000 1.28435 A28 2.23895 0.00056 0.00000 0.00828 0.00858 2.24753 A29 1.85190 0.00108 0.00000 0.02574 0.02548 1.87738 A30 1.99615 -0.00183 0.00000 -0.03133 -0.03148 1.96467 A31 1.61120 0.00157 0.00000 -0.00350 -0.00347 1.60773 A32 2.17815 0.00062 0.00000 -0.00937 -0.00948 2.16867 A33 2.09050 -0.00110 0.00000 0.01622 0.01606 2.10656 A34 1.47877 -0.00150 0.00000 -0.02054 -0.02066 1.45811 A35 1.93749 0.00051 0.00000 0.02010 0.01991 1.95740 A36 1.96239 0.00031 0.00000 -0.00647 -0.00625 1.95614 D1 0.03374 -0.00009 0.00000 -0.00503 -0.00505 0.02869 D2 -3.12575 -0.00015 0.00000 -0.00708 -0.00709 -3.13283 D3 -3.11423 -0.00004 0.00000 -0.00134 -0.00136 -3.11559 D4 0.00947 -0.00010 0.00000 -0.00340 -0.00340 0.00607 D5 -0.00102 0.00003 0.00000 -0.00536 -0.00538 -0.00641 D6 3.13866 -0.00006 0.00000 -0.00755 -0.00755 3.13111 D7 -3.13648 -0.00002 0.00000 -0.00891 -0.00893 3.13777 D8 0.00321 -0.00011 0.00000 -0.01110 -0.01111 -0.00790 D9 -0.04068 0.00027 0.00000 0.02109 0.02110 -0.01959 D10 -2.97710 -0.00024 0.00000 0.00419 0.00422 -2.97288 D11 3.11807 0.00033 0.00000 0.02305 0.02304 3.14111 D12 0.18165 -0.00018 0.00000 0.00615 0.00616 0.18781 D13 0.01603 -0.00035 0.00000 -0.02647 -0.02645 -0.01041 D14 -2.98251 0.00012 0.00000 0.00177 0.00188 -2.98063 D15 2.95457 -0.00027 0.00000 -0.00989 -0.00988 2.94469 D16 -0.04397 0.00019 0.00000 0.01835 0.01845 -0.02553 D17 2.16047 0.00047 0.00000 0.01124 0.01127 2.17173 D18 -2.63592 -0.00027 0.00000 -0.01604 -0.01594 -2.65186 D19 0.13793 -0.00082 0.00000 -0.01575 -0.01580 0.12212 D20 -0.77198 0.00024 0.00000 -0.00531 -0.00531 -0.77729 D21 0.71482 -0.00051 0.00000 -0.03258 -0.03251 0.68230 D22 -2.79452 -0.00105 0.00000 -0.03230 -0.03238 -2.82690 D23 0.01529 0.00026 0.00000 0.01715 0.01715 0.03244 D24 3.13716 0.00031 0.00000 0.01881 0.01880 -3.12723 D25 3.01121 -0.00038 0.00000 -0.01081 -0.01075 3.00046 D26 -0.15010 -0.00033 0.00000 -0.00915 -0.00910 -0.15921 D27 -0.58283 0.00004 0.00000 -0.02429 -0.02427 -0.60711 D28 2.89944 -0.00103 0.00000 -0.02091 -0.02095 2.87849 D29 0.80515 -0.00062 0.00000 -0.01176 -0.01173 0.79342 D30 2.70707 0.00063 0.00000 0.00449 0.00451 2.71158 D31 -0.09384 -0.00043 0.00000 0.00787 0.00784 -0.08600 D32 -2.18813 -0.00002 0.00000 0.01702 0.01706 -2.17108 D33 -0.02364 -0.00011 0.00000 -0.00106 -0.00105 -0.02469 D34 3.11993 -0.00002 0.00000 0.00122 0.00121 3.12114 D35 3.13851 -0.00015 0.00000 -0.00277 -0.00274 3.13577 D36 -0.00109 -0.00006 0.00000 -0.00049 -0.00048 -0.00158 D37 -2.67780 0.00117 0.00000 -0.01116 -0.01136 -2.68916 D38 1.02140 0.00113 0.00000 -0.01386 -0.01375 1.00765 D39 -0.88452 0.00281 0.00000 0.01257 0.01251 -0.87201 D40 -0.47899 -0.00056 0.00000 -0.04164 -0.04179 -0.52078 D41 -3.06297 -0.00060 0.00000 -0.04433 -0.04418 -3.10716 D42 1.31428 0.00108 0.00000 -0.01791 -0.01792 1.29637 D43 1.42364 -0.00026 0.00000 -0.02109 -0.02129 1.40235 D44 -1.16035 -0.00030 0.00000 -0.02379 -0.02368 -1.18403 D45 -3.06627 0.00138 0.00000 0.00263 0.00258 -3.06369 D46 0.85721 0.00214 0.00000 0.00972 0.00969 0.86690 D47 -1.31992 0.00163 0.00000 0.01853 0.01839 -1.30153 D48 3.00792 0.00183 0.00000 0.03209 0.03215 3.04007 D49 2.61325 0.00095 0.00000 0.02907 0.02926 2.64251 D50 0.43612 0.00044 0.00000 0.03789 0.03796 0.47408 D51 -1.51923 0.00064 0.00000 0.05144 0.05172 -1.46751 D52 -1.10417 0.00099 0.00000 0.03709 0.03696 -1.06721 D53 3.00188 0.00048 0.00000 0.04590 0.04566 3.04755 D54 1.04654 0.00068 0.00000 0.05946 0.05942 1.10596 Item Value Threshold Converged? Maximum Force 0.013386 0.000450 NO RMS Force 0.001957 0.000300 NO Maximum Displacement 0.135161 0.001800 NO RMS Displacement 0.020572 0.001200 NO Predicted change in Energy=-8.608574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316567 -2.874613 0.503053 2 6 0 0.227147 -3.531482 0.038752 3 6 0 -0.952958 -2.814793 -0.429826 4 6 0 -0.937821 -1.356647 -0.361162 5 6 0 0.250219 -0.709851 0.183565 6 6 0 1.327063 -1.428486 0.580868 7 1 0 2.208677 -3.406962 0.831429 8 1 0 0.201467 -4.619709 -0.018066 9 1 0 0.239980 0.378552 0.240663 10 1 0 2.223606 -0.947668 0.970806 11 6 0 -2.087923 -0.643718 -0.609767 12 1 0 -2.839244 -0.939135 -1.335346 13 1 0 -2.178788 0.401211 -0.338202 14 16 0 -3.345141 -2.129359 0.768673 15 8 0 -4.684199 -2.067367 0.283298 16 8 0 -2.888044 -2.236377 2.112700 17 6 0 -2.115995 -3.477505 -0.711780 18 1 0 -2.851766 -3.140131 -1.436046 19 1 0 -2.220477 -4.533967 -0.485935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354212 0.000000 3 C 2.454503 1.458031 0.000000 4 C 2.851903 2.499398 1.459840 0.000000 5 C 2.434206 2.825438 2.500932 1.458256 0.000000 6 C 1.448257 2.434399 2.853392 2.454034 1.354208 7 H 1.089535 2.137827 3.455049 3.940370 3.395540 8 H 2.135503 1.090012 2.181735 3.473221 3.915357 9 H 3.436709 3.915265 3.474206 2.181816 1.089949 10 H 2.180511 3.395684 3.941888 3.454855 2.137887 11 C 4.219693 3.757566 2.456438 1.375793 2.469951 12 H 4.939286 4.243956 2.810006 2.176870 3.450282 13 H 4.863767 4.625655 3.442925 2.151880 2.721539 14 S 4.728369 3.906402 2.762021 2.769261 3.909472 15 O 6.058806 5.130766 3.871608 3.867274 5.118719 16 O 4.547204 3.960173 3.247085 3.270671 3.987548 17 C 3.690770 2.461001 1.367970 2.451340 3.749736 18 H 4.604954 3.436261 2.173430 2.828318 4.260483 19 H 4.030165 2.696504 2.136659 3.428723 4.601785 6 7 8 9 10 6 C 0.000000 7 H 2.180457 0.000000 8 H 3.436509 2.494251 0.000000 9 H 2.136089 4.307539 5.005102 0.000000 10 H 1.089508 2.463286 4.307064 2.495345 0.000000 11 C 3.700757 5.307856 4.626004 2.680933 4.602161 12 H 4.611882 6.022175 4.952553 3.701584 5.563350 13 H 4.059984 5.926218 5.565764 2.487174 4.786862 14 S 4.728212 5.699219 4.404455 4.406984 5.696332 15 O 6.052437 7.043202 5.520417 5.498352 7.031655 16 O 4.557009 5.384096 4.445842 4.486303 5.393854 17 C 4.209997 4.592304 2.675163 4.618110 5.297482 18 H 4.945734 5.551641 3.677234 4.975076 6.029862 19 H 4.833955 4.756363 2.468210 5.542079 5.893514 11 12 13 14 15 11 C 0.000000 12 H 1.085457 0.000000 13 H 1.083458 1.796392 0.000000 14 S 2.384916 2.469709 2.998223 0.000000 15 O 3.092732 2.701254 3.571726 1.425661 0.000000 16 O 3.254011 3.684323 3.669719 1.423657 2.569329 17 C 2.835761 2.712056 3.897171 2.349476 3.094243 18 H 2.738297 2.203335 3.768192 2.475049 2.732175 19 H 3.894476 3.745289 4.937565 2.936163 3.570121 16 17 18 19 16 O 0.000000 17 C 3.180274 0.000000 18 H 3.662197 1.086159 0.000000 19 H 3.532347 1.085373 1.801115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858461 -0.736809 0.417231 2 6 0 1.803986 -1.408611 -0.103013 3 6 0 0.653352 -0.707720 -0.660373 4 6 0 0.657742 0.751544 -0.619587 5 6 0 1.805507 1.415379 -0.012571 6 6 0 2.857684 0.710589 0.467087 7 1 0 3.729913 -1.257718 0.812596 8 1 0 1.786714 -2.497860 -0.139936 9 1 0 1.786914 2.504611 0.022323 10 1 0 3.725224 1.203858 0.904221 11 6 0 -0.477074 1.453100 -0.955472 12 1 0 -1.178922 1.139506 -1.721818 13 1 0 -0.589721 2.502568 -0.710913 14 16 0 -1.813858 -0.012565 0.368410 15 8 0 -3.119205 0.032550 -0.203027 16 8 0 -1.443634 -0.090991 1.740847 17 6 0 -0.486283 -1.382243 -1.003291 18 1 0 -1.175432 -1.063064 -1.779783 19 1 0 -0.600497 -2.434701 -0.763871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0078231 0.7001905 0.6528289 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 337.6749003332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005917 -0.003295 -0.002479 Ang= 0.83 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) = 0.418893700839E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 0.000486815 0.000309118 0.000087930 2 6 0.000073763 -0.000330398 0.000218696 3 6 0.006674971 0.003643876 0.002707855 4 6 -0.001831965 0.002694982 -0.001328238 5 6 -0.000678619 0.000287030 -0.000445437 6 6 0.000310482 -0.000259167 0.000094392 7 1 -0.000045286 -0.000034601 0.000098305 8 1 0.000031148 -0.000031587 0.000047097 9 1 0.000036397 0.000004716 0.000021809 10 1 -0.000008405 0.000036826 0.000001972 11 6 0.002382303 -0.002802198 0.000603839 12 1 0.000038705 0.000528717 -0.000600346 13 1 0.000251689 -0.000355506 0.000410968 14 16 -0.000346224 0.000383788 0.000692880 15 8 -0.000209890 -0.000284335 0.000158226 16 8 -0.000015405 0.000289801 0.000052798 17 6 -0.006341840 -0.003873649 -0.001857310 18 1 -0.000397043 0.000066710 0.000152569 19 1 -0.000411597 -0.000274122 -0.001118004 ------------------------------------------------------------------- Cartesian Forces: Max 0.006674971 RMS 0.001650177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007862074 RMS 0.000886916 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05107 -0.00881 0.00730 0.01140 0.01182 Eigenvalues --- 0.01277 0.01422 0.01645 0.01878 0.02043 Eigenvalues --- 0.02369 0.02662 0.02744 0.02781 0.03028 Eigenvalues --- 0.03400 0.03698 0.03791 0.04135 0.05419 Eigenvalues --- 0.05938 0.06557 0.06821 0.07867 0.08987 Eigenvalues --- 0.10768 0.10900 0.11008 0.11067 0.13371 Eigenvalues --- 0.14655 0.15461 0.15653 0.24820 0.24852 Eigenvalues --- 0.24945 0.26291 0.26392 0.26647 0.26740 Eigenvalues --- 0.27863 0.28305 0.36865 0.39738 0.40392 Eigenvalues --- 0.42390 0.48556 0.52921 0.53104 0.54360 Eigenvalues --- 0.69852 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D21 1 -0.70030 -0.40927 -0.23322 -0.22711 0.20219 D18 A27 A23 D20 D40 1 0.18819 0.15397 0.14912 0.11852 -0.11327 RFO step: Lambda0=5.485159035D-07 Lambda=-9.06931528D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.08240809 RMS(Int)= 0.00543799 Iteration 2 RMS(Cart)= 0.00559857 RMS(Int)= 0.00131934 Iteration 3 RMS(Cart)= 0.00003079 RMS(Int)= 0.00131902 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00131902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55909 0.00049 0.00000 0.00386 0.00398 2.56307 R2 2.73681 0.00003 0.00000 0.00210 0.00235 2.73916 R3 2.05892 0.00001 0.00000 -0.00017 -0.00017 2.05875 R4 2.75528 0.00054 0.00000 -0.00189 -0.00202 2.75326 R5 2.05982 0.00003 0.00000 -0.00049 -0.00049 2.05933 R6 2.75870 -0.00004 0.00000 0.00741 0.00673 2.76543 R7 2.58509 0.00786 0.00000 0.06313 0.06310 2.64819 R8 2.75570 -0.00031 0.00000 -0.00302 -0.00310 2.75261 R9 2.59987 -0.00288 0.00000 -0.03371 -0.03403 2.56584 R10 2.55908 0.00048 0.00000 0.00426 0.00442 2.56350 R11 2.05970 0.00001 0.00000 0.00004 0.00004 2.05974 R12 2.05887 0.00001 0.00000 -0.00001 -0.00001 2.05886 R13 2.05122 0.00023 0.00000 0.00672 0.00672 2.05794 R14 2.04744 -0.00026 0.00000 -0.00373 -0.00373 2.04371 R15 4.50684 0.00052 0.00000 -0.03649 -0.03577 4.47107 R16 2.69411 0.00013 0.00000 -0.00827 -0.00827 2.68584 R17 2.69032 0.00002 0.00000 0.00008 0.00008 2.69040 R18 4.43987 0.00068 0.00000 0.11355 0.11328 4.55314 R19 2.05254 0.00019 0.00000 -0.00101 -0.00101 2.05153 R20 2.05106 0.00007 0.00000 -0.00804 -0.00804 2.04302 A1 2.10435 -0.00009 0.00000 0.00072 0.00040 2.10475 A2 2.12355 0.00001 0.00000 -0.00099 -0.00087 2.12268 A3 2.05528 0.00007 0.00000 0.00030 0.00041 2.05570 A4 2.12102 -0.00023 0.00000 -0.00583 -0.00652 2.11451 A5 2.11892 0.00007 0.00000 0.00295 0.00327 2.12219 A6 2.04308 0.00016 0.00000 0.00280 0.00315 2.04623 A7 2.05722 0.00018 0.00000 0.00810 0.00680 2.06402 A8 2.11325 0.00109 0.00000 0.02106 0.02192 2.13517 A9 2.09717 -0.00125 0.00000 -0.01827 -0.01969 2.07748 A10 2.05900 0.00000 0.00000 -0.00516 -0.00583 2.05317 A11 2.09489 0.00044 0.00000 -0.01055 -0.01186 2.08303 A12 2.11614 -0.00046 0.00000 0.00566 0.00570 2.12184 A13 2.12006 0.00006 0.00000 -0.00042 -0.00101 2.11905 A14 2.04297 0.00001 0.00000 0.00107 0.00133 2.04430 A15 2.12001 -0.00008 0.00000 -0.00045 -0.00019 2.11982 A16 2.10408 0.00008 0.00000 0.00245 0.00219 2.10627 A17 2.05540 0.00000 0.00000 -0.00050 -0.00039 2.05502 A18 2.12370 -0.00008 0.00000 -0.00198 -0.00186 2.12184 A19 2.16323 0.00085 0.00000 -0.02449 -0.02685 2.13638 A20 2.12302 -0.00106 0.00000 0.00324 0.00334 2.12636 A21 1.58423 0.00125 0.00000 0.02471 0.02460 1.60883 A22 1.95193 0.00007 0.00000 0.01379 0.01569 1.96762 A23 1.42219 -0.00011 0.00000 0.06773 0.07044 1.49263 A24 1.99512 -0.00050 0.00000 -0.07739 -0.07822 1.91690 A25 1.84551 0.00039 0.00000 0.09959 0.09894 1.94444 A26 2.00780 -0.00031 0.00000 -0.12810 -0.13221 1.87559 A27 1.28435 -0.00003 0.00000 -0.02468 -0.02661 1.25775 A28 2.24753 -0.00013 0.00000 0.02866 0.03227 2.27980 A29 1.87738 -0.00050 0.00000 0.09532 0.09439 1.97176 A30 1.96467 0.00060 0.00000 -0.09043 -0.09611 1.86856 A31 1.60773 -0.00073 0.00000 -0.03464 -0.03421 1.57352 A32 2.16867 -0.00021 0.00000 -0.01786 -0.01949 2.14919 A33 2.10656 0.00061 0.00000 0.03829 0.03822 2.14479 A34 1.45811 0.00020 0.00000 -0.04015 -0.04095 1.41716 A35 1.95740 0.00049 0.00000 0.06181 0.06111 2.01851 A36 1.95614 -0.00039 0.00000 -0.01754 -0.01620 1.93995 D1 0.02869 -0.00001 0.00000 -0.02173 -0.02180 0.00689 D2 -3.13283 0.00006 0.00000 -0.02662 -0.02717 3.12318 D3 -3.11559 -0.00008 0.00000 -0.00688 -0.00669 -3.12228 D4 0.00607 -0.00001 0.00000 -0.01177 -0.01205 -0.00598 D5 -0.00641 -0.00002 0.00000 -0.02638 -0.02604 -0.03245 D6 3.13111 -0.00004 0.00000 -0.03407 -0.03398 3.09713 D7 3.13777 0.00006 0.00000 -0.04066 -0.04059 3.09719 D8 -0.00790 0.00004 0.00000 -0.04835 -0.04853 -0.05643 D9 -0.01959 0.00005 0.00000 0.08283 0.08266 0.06308 D10 -2.97288 0.00008 0.00000 0.01965 0.01805 -2.95484 D11 3.14111 -0.00002 0.00000 0.08751 0.08780 -3.05428 D12 0.18781 0.00001 0.00000 0.02433 0.02318 0.21099 D13 -0.01041 -0.00008 0.00000 -0.09578 -0.09539 -0.10580 D14 -2.98063 0.00011 0.00000 -0.03145 -0.03157 -3.01220 D15 2.94469 0.00015 0.00000 -0.02882 -0.02839 2.91630 D16 -0.02553 0.00035 0.00000 0.03550 0.03542 0.00990 D17 2.17173 -0.00010 0.00000 0.03325 0.03338 2.20512 D18 -2.65186 -0.00035 0.00000 -0.03825 -0.03740 -2.68926 D19 0.12212 -0.00040 0.00000 -0.03138 -0.03148 0.09065 D20 -0.77729 -0.00023 0.00000 -0.03431 -0.03459 -0.81188 D21 0.68230 -0.00048 0.00000 -0.10580 -0.10538 0.57693 D22 -2.82690 -0.00053 0.00000 -0.09893 -0.09945 -2.92635 D23 0.03244 0.00006 0.00000 0.05238 0.05166 0.08410 D24 -3.12723 0.00005 0.00000 0.06456 0.06430 -3.06293 D25 3.00046 -0.00004 0.00000 -0.01445 -0.01550 2.98496 D26 -0.15921 -0.00004 0.00000 -0.00228 -0.00286 -0.16206 D27 -0.60711 -0.00073 0.00000 -0.07648 -0.07563 -0.68274 D28 2.87849 -0.00021 0.00000 -0.05153 -0.05112 2.82737 D29 0.79342 -0.00010 0.00000 0.02478 0.02618 0.81960 D30 2.71158 -0.00059 0.00000 -0.00886 -0.00798 2.70360 D31 -0.08600 -0.00006 0.00000 0.01609 0.01653 -0.06948 D32 -2.17108 0.00004 0.00000 0.09240 0.09383 -2.07724 D33 -0.02469 -0.00002 0.00000 0.00954 0.00948 -0.01521 D34 3.12114 0.00000 0.00000 0.01753 0.01772 3.13887 D35 3.13577 -0.00001 0.00000 -0.00319 -0.00372 3.13205 D36 -0.00158 0.00001 0.00000 0.00480 0.00452 0.00294 D37 -2.68916 -0.00056 0.00000 -0.11105 -0.11285 -2.80200 D38 1.00765 -0.00047 0.00000 -0.12821 -0.12564 0.88201 D39 -0.87201 -0.00118 0.00000 -0.03809 -0.04006 -0.91208 D40 -0.52078 0.00010 0.00000 -0.14595 -0.14597 -0.66675 D41 -3.10716 0.00019 0.00000 -0.16311 -0.15876 3.01727 D42 1.29637 -0.00052 0.00000 -0.07299 -0.07318 1.22318 D43 1.40235 0.00012 0.00000 -0.10245 -0.10432 1.29803 D44 -1.18403 0.00021 0.00000 -0.11961 -0.11712 -1.30114 D45 -3.06369 -0.00050 0.00000 -0.02949 -0.03154 -3.09523 D46 0.86690 -0.00054 0.00000 0.02925 0.03024 0.89714 D47 -1.30153 -0.00041 0.00000 0.04207 0.04218 -1.25935 D48 3.04007 -0.00008 0.00000 0.07450 0.07595 3.11602 D49 2.64251 -0.00001 0.00000 0.10743 0.10869 2.75119 D50 0.47408 0.00012 0.00000 0.12025 0.12063 0.59471 D51 -1.46751 0.00045 0.00000 0.15268 0.15440 -1.31311 D52 -1.06721 -0.00010 0.00000 0.16343 0.16085 -0.90636 D53 3.04755 0.00004 0.00000 0.17625 0.17280 -3.06284 D54 1.10596 0.00037 0.00000 0.20868 0.20657 1.31253 Item Value Threshold Converged? Maximum Force 0.007862 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.429779 0.001800 NO RMS Displacement 0.083146 0.001200 NO Predicted change in Energy=-3.069497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312908 -2.871676 0.525400 2 6 0 0.246025 -3.542498 0.024046 3 6 0 -0.946384 -2.835209 -0.423877 4 6 0 -0.935985 -1.372127 -0.395008 5 6 0 0.216986 -0.716349 0.206944 6 6 0 1.289912 -1.426624 0.636550 7 1 0 2.215139 -3.391357 0.846024 8 1 0 0.252249 -4.627004 -0.082548 9 1 0 0.182559 0.369715 0.292440 10 1 0 2.154702 -0.938599 1.084861 11 6 0 -2.081184 -0.693100 -0.661504 12 1 0 -2.780385 -1.008692 -1.434465 13 1 0 -2.207873 0.343754 -0.381349 14 16 0 -3.344076 -2.075405 0.784952 15 8 0 -4.732995 -2.000005 0.492937 16 8 0 -2.660614 -2.125270 2.032877 17 6 0 -2.138806 -3.500727 -0.738557 18 1 0 -2.875432 -3.103591 -1.430107 19 1 0 -2.274377 -4.563243 -0.591938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356318 0.000000 3 C 2.450889 1.456960 0.000000 4 C 2.855402 2.506644 1.463404 0.000000 5 C 2.438830 2.832210 2.498186 1.456617 0.000000 6 C 1.449502 2.437577 2.847742 2.453915 1.356548 7 H 1.089444 2.139136 3.452127 3.942973 3.399515 8 H 2.139107 1.089750 2.182603 3.479045 3.921514 9 H 3.440723 3.921922 3.472630 2.181224 1.089968 10 H 2.181376 3.398333 3.935754 3.454028 2.138897 11 C 4.204140 3.742319 2.435748 1.357784 2.456894 12 H 4.905796 4.207920 2.778672 2.148108 3.429858 13 H 4.853564 4.613992 3.420376 2.135915 2.711061 14 S 4.731693 3.952236 2.790609 2.772328 3.855164 15 O 6.108504 5.233526 3.984538 3.949678 5.121707 16 O 4.314915 3.806901 3.078676 3.071839 3.687774 17 C 3.729293 2.504142 1.401359 2.468956 3.767823 18 H 4.628173 3.471411 2.192203 2.798365 4.235789 19 H 4.120493 2.788151 2.185843 3.466020 4.652279 6 7 8 9 10 6 C 0.000000 7 H 2.181765 0.000000 8 H 3.440389 2.498402 0.000000 9 H 2.138102 4.310858 5.011255 0.000000 10 H 1.089502 2.465100 4.311207 2.495790 0.000000 11 C 3.686094 5.292601 4.610390 2.676586 4.588333 12 H 4.585967 5.986066 4.910879 3.696112 5.541391 13 H 4.050291 5.917815 5.554270 2.483713 4.777685 14 S 4.681536 5.713172 4.494081 4.319529 5.623063 15 O 6.051843 7.094865 5.664359 5.460626 6.994093 16 O 4.247881 5.175381 4.383888 4.163857 5.049178 17 C 4.236618 4.634620 2.723232 4.629472 5.321990 18 H 4.943013 5.583681 3.730830 4.937846 6.026152 19 H 4.904255 4.857655 2.578251 5.581463 5.963761 11 12 13 14 15 11 C 0.000000 12 H 1.089013 0.000000 13 H 1.081482 1.807189 0.000000 14 S 2.365988 2.526151 2.916084 0.000000 15 O 3.173773 2.917236 3.554409 1.421287 0.000000 16 O 3.105887 3.644661 3.482749 1.423700 2.584931 17 C 2.809275 2.665737 3.861658 2.409419 3.240148 18 H 2.651800 2.097059 3.664657 2.486620 2.892497 19 H 3.875586 3.687918 4.911964 3.037996 3.713751 16 17 18 19 16 O 0.000000 17 C 3.137676 0.000000 18 H 3.604930 1.085623 0.000000 19 H 3.603130 1.081118 1.787283 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859220 -0.648455 0.484201 2 6 0 1.844492 -1.402941 -0.006386 3 6 0 0.665290 -0.786215 -0.599566 4 6 0 0.635779 0.671299 -0.727360 5 6 0 1.730327 1.424262 -0.130077 6 6 0 2.791586 0.798730 0.437956 7 1 0 3.752229 -1.101637 0.913210 8 1 0 1.885730 -2.491855 0.004648 9 1 0 1.662266 2.511576 -0.163937 10 1 0 3.612859 1.359336 0.883203 11 6 0 -0.507229 1.280623 -1.134586 12 1 0 -1.146968 0.862551 -1.910408 13 1 0 -0.678538 2.336553 -0.975622 14 16 0 -1.823944 0.018130 0.372155 15 8 0 -3.192762 0.016863 -0.010459 16 8 0 -1.220875 0.122585 1.657580 17 6 0 -0.486788 -1.519836 -0.913136 18 1 0 -1.187611 -1.222174 -1.686973 19 1 0 -0.603819 -2.564809 -0.661838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0189620 0.7077760 0.6596051 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 338.2668838139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998657 0.050814 -0.008052 -0.006090 Ang= 5.94 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) = 0.688774844826E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-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 -0.001163130 -0.000177972 -0.001969734 2 6 -0.001727791 0.001250376 0.000725724 3 6 -0.023068671 -0.015872167 -0.012814290 4 6 0.010779635 -0.011787553 0.009949727 5 6 0.004208882 -0.000790735 0.001238951 6 6 -0.002123897 0.000634642 0.000112925 7 1 -0.000241882 0.000035284 0.000351933 8 1 -0.000543672 0.000176707 0.000873021 9 1 0.000377757 -0.000059295 -0.000363819 10 1 0.000112300 -0.000030755 -0.000457437 11 6 -0.013945684 0.009300916 -0.008044143 12 1 -0.001940943 0.001219696 0.001900997 13 1 -0.000245056 0.001852327 -0.001003993 14 16 0.005435245 -0.000996078 0.000315555 15 8 -0.000410248 -0.000226454 -0.000112189 16 8 -0.003842144 0.000121642 0.002542747 17 6 0.025029794 0.014068048 0.003297709 18 1 0.000781345 -0.000102320 0.000868985 19 1 0.002528160 0.001383689 0.002587330 ------------------------------------------------------------------- Cartesian Forces: Max 0.025029794 RMS 0.006756647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029991755 RMS 0.003660339 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 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05168 -0.00563 0.00695 0.01126 0.01182 Eigenvalues --- 0.01273 0.01473 0.01661 0.01868 0.02027 Eigenvalues --- 0.02390 0.02679 0.02747 0.02779 0.03028 Eigenvalues --- 0.03389 0.03716 0.04055 0.04164 0.05389 Eigenvalues --- 0.05950 0.06611 0.06860 0.07879 0.08986 Eigenvalues --- 0.10709 0.10892 0.11007 0.11041 0.13424 Eigenvalues --- 0.14619 0.15449 0.15658 0.24840 0.24854 Eigenvalues --- 0.24950 0.26306 0.26436 0.26646 0.26781 Eigenvalues --- 0.27862 0.28306 0.37623 0.40388 0.41675 Eigenvalues --- 0.42391 0.48438 0.53079 0.53139 0.54679 Eigenvalues --- 0.69837 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D21 1 -0.69623 -0.42203 -0.22837 -0.21389 0.21320 D18 A27 A23 D20 A34 1 0.17141 0.15465 0.14108 0.12188 0.09466 RFO step: Lambda0=2.498430015D-04 Lambda=-5.63489988D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.09204356 RMS(Int)= 0.00629665 Iteration 2 RMS(Cart)= 0.00709679 RMS(Int)= 0.00113278 Iteration 3 RMS(Cart)= 0.00005825 RMS(Int)= 0.00113144 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00113144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56307 -0.00165 0.00000 0.00040 0.00075 2.56382 R2 2.73916 -0.00052 0.00000 -0.00718 -0.00661 2.73255 R3 2.05875 -0.00011 0.00000 0.00023 0.00023 2.05898 R4 2.75326 -0.00300 0.00000 -0.00337 -0.00358 2.74967 R5 2.05933 -0.00026 0.00000 0.00045 0.00045 2.05978 R6 2.76543 0.00017 0.00000 -0.00147 -0.00246 2.76297 R7 2.64819 -0.02999 0.00000 -0.00664 -0.00676 2.64142 R8 2.75261 0.00198 0.00000 -0.00144 -0.00177 2.75084 R9 2.56584 0.01647 0.00000 0.02575 0.02545 2.59129 R10 2.56350 -0.00267 0.00000 0.00081 0.00103 2.56453 R11 2.05974 -0.00010 0.00000 0.00003 0.00003 2.05977 R12 2.05886 -0.00011 0.00000 0.00022 0.00022 2.05908 R13 2.05794 -0.00046 0.00000 -0.00266 -0.00266 2.05527 R14 2.04371 0.00154 0.00000 0.00307 0.00307 2.04678 R15 4.47107 0.00042 0.00000 0.02632 0.02674 4.49781 R16 2.68584 0.00041 0.00000 0.01070 0.01070 2.69654 R17 2.69040 0.00038 0.00000 0.00335 0.00335 2.69375 R18 4.55314 0.00086 0.00000 -0.06887 -0.06878 4.48436 R19 2.05153 -0.00112 0.00000 0.00693 0.00693 2.05846 R20 2.04302 -0.00133 0.00000 -0.00203 -0.00203 2.04099 A1 2.10475 0.00071 0.00000 -0.00021 -0.00104 2.10370 A2 2.12268 -0.00034 0.00000 -0.00075 -0.00050 2.12217 A3 2.05570 -0.00037 0.00000 0.00126 0.00151 2.05721 A4 2.11451 0.00064 0.00000 0.00500 0.00345 2.11795 A5 2.12219 -0.00016 0.00000 -0.00431 -0.00358 2.11861 A6 2.04623 -0.00049 0.00000 -0.00041 0.00033 2.04655 A7 2.06402 -0.00066 0.00000 0.00215 -0.00168 2.06234 A8 2.13517 -0.00401 0.00000 -0.01340 -0.01317 2.12200 A9 2.07748 0.00459 0.00000 -0.00081 -0.00278 2.07470 A10 2.05317 0.00028 0.00000 0.00298 0.00121 2.05438 A11 2.08303 -0.00307 0.00000 0.01423 0.01430 2.09733 A12 2.12184 0.00311 0.00000 -0.01247 -0.01099 2.11084 A13 2.11905 -0.00073 0.00000 0.00378 0.00199 2.12104 A14 2.04430 0.00056 0.00000 -0.00153 -0.00073 2.04357 A15 2.11982 0.00017 0.00000 -0.00234 -0.00153 2.11829 A16 2.10627 -0.00012 0.00000 -0.00037 -0.00125 2.10502 A17 2.05502 0.00004 0.00000 0.00127 0.00168 2.05669 A18 2.12184 0.00008 0.00000 -0.00078 -0.00037 2.12147 A19 2.13638 -0.00156 0.00000 0.02671 0.02576 2.16215 A20 2.12636 0.00348 0.00000 -0.00926 -0.00960 2.11676 A21 1.60883 -0.00493 0.00000 -0.00579 -0.00594 1.60289 A22 1.96762 -0.00139 0.00000 -0.01686 -0.01555 1.95207 A23 1.49263 0.00165 0.00000 -0.05673 -0.05498 1.43764 A24 1.91690 0.00158 0.00000 0.06510 0.06460 1.98150 A25 1.94444 -0.00174 0.00000 -0.00957 -0.00985 1.93460 A26 1.87559 0.00398 0.00000 0.05623 0.05037 1.92596 A27 1.25775 -0.00112 0.00000 0.01754 0.01605 1.27380 A28 2.27980 -0.00235 0.00000 -0.05087 -0.04731 2.23249 A29 1.97176 0.00145 0.00000 -0.15741 -0.15690 1.81487 A30 1.86856 0.00064 0.00000 0.18463 0.18337 2.05194 A31 1.57352 0.00319 0.00000 0.01572 0.01694 1.59046 A32 2.14919 0.00195 0.00000 -0.03022 -0.03106 2.11813 A33 2.14479 -0.00336 0.00000 0.00672 0.00673 2.15151 A34 1.41716 -0.00089 0.00000 0.03047 0.03107 1.44823 A35 2.01851 -0.00159 0.00000 -0.04601 -0.04651 1.97200 A36 1.93995 0.00136 0.00000 0.02031 0.02100 1.96095 D1 0.00689 0.00024 0.00000 0.01152 0.01141 0.01830 D2 3.12318 0.00013 0.00000 0.02473 0.02435 -3.13566 D3 -3.12228 0.00012 0.00000 -0.01705 -0.01695 -3.13923 D4 -0.00598 0.00001 0.00000 -0.00383 -0.00401 -0.01000 D5 -0.03245 0.00029 0.00000 0.06402 0.06418 0.03173 D6 3.09713 0.00036 0.00000 0.07499 0.07508 -3.11098 D7 3.09719 0.00041 0.00000 0.09149 0.09149 -3.09450 D8 -0.05643 0.00048 0.00000 0.10247 0.10239 0.04596 D9 0.06308 -0.00117 0.00000 -0.12261 -0.12280 -0.05972 D10 -2.95484 -0.00072 0.00000 -0.00857 -0.00943 -2.96426 D11 -3.05428 -0.00106 0.00000 -0.13521 -0.13516 3.09374 D12 0.21099 -0.00062 0.00000 -0.02117 -0.02179 0.18920 D13 -0.10580 0.00153 0.00000 0.15793 0.15808 0.05228 D14 -3.01220 -0.00037 0.00000 0.13790 0.13763 -2.87457 D15 2.91630 0.00048 0.00000 0.04683 0.04709 2.96338 D16 0.00990 -0.00141 0.00000 0.02679 0.02664 0.03654 D17 2.20512 -0.00093 0.00000 -0.12412 -0.12379 2.08132 D18 -2.68926 -0.00011 0.00000 -0.07358 -0.07341 -2.76267 D19 0.09065 -0.00003 0.00000 -0.08095 -0.08088 0.00977 D20 -0.81188 -0.00012 0.00000 -0.00943 -0.00971 -0.82159 D21 0.57693 0.00070 0.00000 0.04111 0.04068 0.61760 D22 -2.92635 0.00079 0.00000 0.03374 0.03320 -2.89315 D23 0.08410 -0.00103 0.00000 -0.08868 -0.08908 -0.00498 D24 -3.06293 -0.00096 0.00000 -0.10896 -0.10910 3.11116 D25 2.98496 0.00001 0.00000 -0.06431 -0.06485 2.92012 D26 -0.16206 0.00009 0.00000 -0.08459 -0.08486 -0.24693 D27 -0.68274 0.00298 0.00000 0.02358 0.02396 -0.65877 D28 2.82737 0.00145 0.00000 0.02504 0.02512 2.85249 D29 0.81960 0.00183 0.00000 -0.04743 -0.04647 0.77314 D30 2.70360 0.00145 0.00000 0.00039 0.00100 2.70460 D31 -0.06948 -0.00008 0.00000 0.00186 0.00216 -0.06732 D32 -2.07724 0.00030 0.00000 -0.07062 -0.06943 -2.14667 D33 -0.01521 0.00012 0.00000 -0.02251 -0.02247 -0.03768 D34 3.13887 0.00005 0.00000 -0.03393 -0.03379 3.10508 D35 3.13205 0.00004 0.00000 -0.00136 -0.00160 3.13045 D36 0.00294 -0.00003 0.00000 -0.01278 -0.01292 -0.00998 D37 -2.80200 0.00217 0.00000 0.19561 0.19482 -2.60718 D38 0.88201 0.00316 0.00000 0.21983 0.22135 1.10336 D39 -0.91208 0.00378 0.00000 0.03067 0.03019 -0.88188 D40 -0.66675 0.00093 0.00000 0.22305 0.22288 -0.44387 D41 3.01727 0.00192 0.00000 0.24728 0.24940 -3.01651 D42 1.22318 0.00254 0.00000 0.05812 0.05825 1.28143 D43 1.29803 0.00015 0.00000 0.18902 0.18770 1.48572 D44 -1.30114 0.00114 0.00000 0.21325 0.21422 -1.08692 D45 -3.09523 0.00176 0.00000 0.02409 0.02307 -3.07216 D46 0.89714 0.00400 0.00000 -0.00793 -0.00700 0.89014 D47 -1.25935 0.00251 0.00000 0.02871 0.02947 -1.22987 D48 3.11602 0.00142 0.00000 -0.00747 -0.00607 3.10996 D49 2.75119 0.00137 0.00000 0.02121 0.02207 2.77326 D50 0.59471 -0.00011 0.00000 0.05785 0.05854 0.65324 D51 -1.31311 -0.00121 0.00000 0.02167 0.02300 -1.29011 D52 -0.90636 0.00014 0.00000 -0.02473 -0.02746 -0.93382 D53 -3.06284 -0.00134 0.00000 0.01192 0.00901 -3.05383 D54 1.31253 -0.00244 0.00000 -0.02427 -0.02653 1.28600 Item Value Threshold Converged? Maximum Force 0.029992 0.000450 NO RMS Force 0.003660 0.000300 NO Maximum Displacement 0.461671 0.001800 NO RMS Displacement 0.094800 0.001200 NO Predicted change in Energy=-3.860717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296400 -2.874153 0.551132 2 6 0 0.215869 -3.534321 0.063997 3 6 0 -0.932507 -2.817147 -0.469022 4 6 0 -0.927830 -1.356778 -0.398025 5 6 0 0.258458 -0.709235 0.142733 6 6 0 1.325375 -1.428619 0.573860 7 1 0 2.159292 -3.407194 0.949170 8 1 0 0.176933 -4.623455 0.045282 9 1 0 0.262961 0.380534 0.163975 10 1 0 2.226700 -0.943540 0.947463 11 6 0 -2.089584 -0.653836 -0.589171 12 1 0 -2.852594 -0.929110 -1.313685 13 1 0 -2.175939 0.382688 -0.287045 14 16 0 -3.314476 -2.152593 0.795902 15 8 0 -4.672679 -2.244311 0.368052 16 8 0 -2.817719 -2.111605 2.131386 17 6 0 -2.127155 -3.474045 -0.777398 18 1 0 -2.844741 -3.046919 -1.476817 19 1 0 -2.274396 -4.534368 -0.634111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356713 0.000000 3 C 2.451936 1.455065 0.000000 4 C 2.854913 2.502640 1.462101 0.000000 5 C 2.435361 2.826504 2.497185 1.455682 0.000000 6 C 1.446003 2.434121 2.848445 2.454924 1.357090 7 H 1.089564 2.139296 3.452339 3.943281 3.397424 8 H 2.137556 1.089991 2.181311 3.476810 3.916282 9 H 3.436695 3.916414 3.472030 2.179926 1.089985 10 H 2.179405 3.396484 3.936677 3.454296 2.139267 11 C 4.206541 3.746856 2.456252 1.371253 2.460092 12 H 4.947210 4.254479 2.822211 2.173948 3.442113 13 H 4.833911 4.602927 3.437758 2.143789 2.702461 14 S 4.673408 3.861113 2.777668 2.784755 3.908423 15 O 6.005008 5.065025 3.875270 3.924090 5.169462 16 O 4.472656 3.937115 3.288455 3.246439 3.922276 17 C 3.720966 2.490248 1.397782 2.462747 3.765895 18 H 4.614269 3.461069 2.173726 2.773971 4.209223 19 H 4.112384 2.772881 2.185582 3.459199 4.653008 6 7 8 9 10 6 C 0.000000 7 H 2.179686 0.000000 8 H 3.435882 2.495206 0.000000 9 H 2.137701 4.308072 5.006136 0.000000 10 H 1.089619 2.464577 4.307813 2.494653 0.000000 11 C 3.689833 5.291542 4.614922 2.677987 4.590804 12 H 4.611698 6.031618 4.967194 3.688540 5.559876 13 H 4.034995 5.889453 5.541473 2.480253 4.760894 14 S 4.701240 5.617798 4.342641 4.428783 5.673572 15 O 6.056761 6.954554 5.411400 5.593925 7.044796 16 O 4.478569 5.277009 4.430481 4.424031 5.311517 17 C 4.234339 4.621594 2.703104 4.632128 5.323030 18 H 4.920776 5.572751 3.732662 4.908915 6.001737 19 H 4.905428 4.840960 2.545296 5.588504 5.971205 11 12 13 14 15 11 C 0.000000 12 H 1.087603 0.000000 13 H 1.083107 1.797962 0.000000 14 S 2.380139 2.482056 2.982733 0.000000 15 O 3.180922 2.805477 3.682932 1.426948 0.000000 16 O 3.171230 3.642530 3.533015 1.425471 2.562779 17 C 2.826733 2.700104 3.888087 2.373023 3.050245 18 H 2.661771 2.124097 3.691214 2.487110 2.718286 19 H 3.885190 3.714030 4.930273 2.966404 3.464167 16 17 18 19 16 O 0.000000 17 C 3.285444 0.000000 18 H 3.727555 1.089290 0.000000 19 H 3.716578 1.080044 1.802207 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808724 -0.751041 0.510134 2 6 0 1.756207 -1.435120 -0.004564 3 6 0 0.657233 -0.748026 -0.665905 4 6 0 0.676058 0.713624 -0.696937 5 6 0 1.830166 1.388034 -0.120554 6 6 0 2.854955 0.692207 0.433817 7 1 0 3.634744 -1.261668 1.004197 8 1 0 1.704424 -2.522504 0.050150 9 1 0 1.847435 2.476510 -0.175221 10 1 0 3.734334 1.195087 0.835155 11 6 0 -0.460262 1.410766 -1.018039 12 1 0 -1.174485 1.091260 -1.773474 13 1 0 -0.553884 2.466703 -0.795885 14 16 0 -1.798166 0.023566 0.378653 15 8 0 -3.124349 -0.087051 -0.136308 16 8 0 -1.395152 0.154682 1.739666 17 6 0 -0.521523 -1.415294 -1.010987 18 1 0 -1.182995 -1.032775 -1.787317 19 1 0 -0.692249 -2.461620 -0.804709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9774200 0.7039982 0.6598752 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 337.5894703974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.020754 0.006826 0.010754 Ang= -2.79 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) = 0.542373992658E-02 A.U. after 18 cycles NFock= 17 Conv=0.24D-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 -0.001431867 -0.001561196 -0.000209985 2 6 0.000531681 0.000392284 -0.001784100 3 6 -0.021922573 -0.010748364 -0.001196887 4 6 0.001031465 -0.004568957 0.003617849 5 6 0.004137010 -0.000406412 -0.000262442 6 6 -0.001469199 0.002199434 -0.000933170 7 1 0.000148786 -0.000019411 -0.000455779 8 1 -0.000096376 0.000125843 -0.000194437 9 1 0.000053808 -0.000005082 0.000356258 10 1 -0.000265562 0.000023383 0.000481492 11 6 -0.003705370 0.000409569 -0.004117384 12 1 0.000289430 0.000458768 0.000568642 13 1 -0.000158203 0.000285947 0.000328071 14 16 -0.000249450 -0.000351940 0.000558599 15 8 0.000931578 0.001115010 -0.000235204 16 8 0.000221690 -0.001035754 -0.001279206 17 6 0.019890990 0.015221494 0.002742240 18 1 0.000072580 -0.002337033 0.000449087 19 1 0.001989578 0.000802416 0.001566358 ------------------------------------------------------------------- Cartesian Forces: Max 0.021922573 RMS 0.004869120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023842809 RMS 0.002521628 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 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05431 0.00319 0.00735 0.01122 0.01182 Eigenvalues --- 0.01276 0.01559 0.01622 0.01890 0.02030 Eigenvalues --- 0.02374 0.02719 0.02747 0.02782 0.03028 Eigenvalues --- 0.03392 0.03731 0.04025 0.04204 0.05423 Eigenvalues --- 0.05907 0.06622 0.06874 0.07881 0.08991 Eigenvalues --- 0.10650 0.10876 0.11007 0.11026 0.13372 Eigenvalues --- 0.14502 0.15437 0.15619 0.24846 0.24888 Eigenvalues --- 0.24959 0.26313 0.26451 0.26647 0.26788 Eigenvalues --- 0.27862 0.28305 0.38095 0.40390 0.42358 Eigenvalues --- 0.42784 0.48645 0.53061 0.53216 0.54907 Eigenvalues --- 0.69914 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D21 D27 1 0.69722 0.41598 0.22562 -0.20853 0.20628 D18 A27 A23 D20 R7 1 -0.17101 -0.15553 -0.13675 -0.12138 -0.10721 RFO step: Lambda0=7.428159406D-05 Lambda=-2.70061398D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02713766 RMS(Int)= 0.00057885 Iteration 2 RMS(Cart)= 0.00065717 RMS(Int)= 0.00012258 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56382 -0.00128 0.00000 -0.00428 -0.00429 2.55952 R2 2.73255 0.00100 0.00000 0.00529 0.00524 2.73779 R3 2.05898 -0.00004 0.00000 -0.00014 -0.00014 2.05884 R4 2.74967 -0.00134 0.00000 0.00390 0.00394 2.75362 R5 2.05978 -0.00012 0.00000 -0.00008 -0.00008 2.05970 R6 2.76297 -0.00123 0.00000 -0.00717 -0.00708 2.75589 R7 2.64142 -0.02384 0.00000 -0.05466 -0.05459 2.58683 R8 2.75084 0.00196 0.00000 0.00440 0.00441 2.75525 R9 2.59129 0.00261 0.00000 0.00473 0.00469 2.59598 R10 2.56453 -0.00242 0.00000 -0.00534 -0.00538 2.55915 R11 2.05977 0.00000 0.00000 0.00005 0.00005 2.05983 R12 2.05908 -0.00004 0.00000 -0.00019 -0.00019 2.05889 R13 2.05527 -0.00070 0.00000 -0.00476 -0.00476 2.05052 R14 2.04678 0.00038 0.00000 0.00325 0.00325 2.05002 R15 4.49781 -0.00146 0.00000 -0.00133 -0.00138 4.49643 R16 2.69654 -0.00089 0.00000 -0.00296 -0.00296 2.69358 R17 2.69375 -0.00115 0.00000 -0.00302 -0.00302 2.69073 R18 4.48436 -0.00144 0.00000 -0.03933 -0.03931 4.44506 R19 2.05846 -0.00125 0.00000 -0.00430 -0.00430 2.05416 R20 2.04099 -0.00085 0.00000 0.00842 0.00842 2.04941 A1 2.10370 0.00026 0.00000 0.00052 0.00044 2.10414 A2 2.12217 -0.00018 0.00000 0.00121 0.00122 2.12340 A3 2.05721 -0.00008 0.00000 -0.00158 -0.00157 2.05564 A4 2.11795 0.00034 0.00000 0.00075 0.00078 2.11874 A5 2.11861 0.00000 0.00000 0.00203 0.00201 2.12062 A6 2.04655 -0.00035 0.00000 -0.00285 -0.00287 2.04369 A7 2.06234 -0.00023 0.00000 -0.00108 -0.00146 2.06088 A8 2.12200 -0.00258 0.00000 0.00186 0.00135 2.12335 A9 2.07470 0.00306 0.00000 0.00861 0.00857 2.08327 A10 2.05438 0.00029 0.00000 0.00343 0.00337 2.05775 A11 2.09733 -0.00173 0.00000 -0.00888 -0.00881 2.08852 A12 2.11084 0.00162 0.00000 0.00910 0.00893 2.11977 A13 2.12104 -0.00041 0.00000 -0.00130 -0.00133 2.11971 A14 2.04357 0.00041 0.00000 -0.00006 -0.00006 2.04351 A15 2.11829 0.00001 0.00000 0.00151 0.00152 2.11981 A16 2.10502 -0.00022 0.00000 -0.00025 -0.00035 2.10468 A17 2.05669 0.00017 0.00000 -0.00144 -0.00139 2.05531 A18 2.12147 0.00006 0.00000 0.00169 0.00173 2.12320 A19 2.16215 -0.00078 0.00000 0.01832 0.01839 2.18054 A20 2.11676 0.00143 0.00000 -0.01003 -0.01020 2.10656 A21 1.60289 -0.00243 0.00000 -0.00853 -0.00870 1.59419 A22 1.95207 -0.00040 0.00000 -0.00460 -0.00457 1.94750 A23 1.43764 0.00151 0.00000 0.01428 0.01435 1.45199 A24 1.98150 0.00016 0.00000 -0.00979 -0.00988 1.97162 A25 1.93460 -0.00071 0.00000 -0.01962 -0.01960 1.91499 A26 1.92596 0.00110 0.00000 0.01564 0.01568 1.94164 A27 1.27380 -0.00192 0.00000 -0.00234 -0.00231 1.27149 A28 2.23249 0.00018 0.00000 0.01010 0.01015 2.24264 A29 1.81487 0.00189 0.00000 0.03611 0.03624 1.85110 A30 2.05194 -0.00157 0.00000 -0.04842 -0.04815 2.00379 A31 1.59046 0.00200 0.00000 0.00922 0.00911 1.59957 A32 2.11813 0.00214 0.00000 0.04875 0.04864 2.16677 A33 2.15151 -0.00252 0.00000 -0.03199 -0.03207 2.11944 A34 1.44823 -0.00008 0.00000 0.02445 0.02380 1.47203 A35 1.97200 -0.00073 0.00000 -0.00962 -0.00984 1.96216 A36 1.96095 0.00017 0.00000 -0.01984 -0.01966 1.94128 D1 0.01830 -0.00034 0.00000 -0.00282 -0.00282 0.01547 D2 -3.13566 -0.00048 0.00000 -0.00899 -0.00899 3.13854 D3 -3.13923 0.00004 0.00000 0.00811 0.00812 -3.13111 D4 -0.01000 -0.00010 0.00000 0.00194 0.00195 -0.00805 D5 0.03173 -0.00013 0.00000 -0.01961 -0.01961 0.01212 D6 -3.11098 -0.00007 0.00000 -0.01988 -0.01986 -3.13084 D7 -3.09450 -0.00050 0.00000 -0.03016 -0.03016 -3.12466 D8 0.04596 -0.00043 0.00000 -0.03043 -0.03041 0.01556 D9 -0.05972 0.00049 0.00000 0.03003 0.03001 -0.02971 D10 -2.96426 -0.00112 0.00000 -0.01646 -0.01637 -2.98064 D11 3.09374 0.00063 0.00000 0.03593 0.03588 3.12962 D12 0.18920 -0.00099 0.00000 -0.01057 -0.01050 0.17870 D13 0.05228 -0.00017 0.00000 -0.03494 -0.03493 0.01735 D14 -2.87457 -0.00132 0.00000 -0.05489 -0.05474 -2.92931 D15 2.96338 0.00063 0.00000 0.00937 0.00939 2.97277 D16 0.03654 -0.00052 0.00000 -0.01057 -0.01042 0.02611 D17 2.08132 0.00039 0.00000 0.04594 0.04588 2.12721 D18 -2.76267 0.00139 0.00000 0.07729 0.07764 -2.68503 D19 0.00977 0.00076 0.00000 0.06322 0.06318 0.07295 D20 -0.82159 -0.00079 0.00000 0.00041 0.00026 -0.82133 D21 0.61760 0.00021 0.00000 0.03177 0.03202 0.64962 D22 -2.89315 -0.00043 0.00000 0.01770 0.01756 -2.87559 D23 -0.00498 -0.00030 0.00000 0.01406 0.01405 0.00907 D24 3.11116 0.00002 0.00000 0.02061 0.02059 3.13175 D25 2.92012 0.00043 0.00000 0.03183 0.03194 2.95206 D26 -0.24693 0.00075 0.00000 0.03839 0.03848 -0.20845 D27 -0.65877 0.00116 0.00000 -0.00662 -0.00663 -0.66540 D28 2.85249 0.00038 0.00000 -0.01814 -0.01815 2.83434 D29 0.77314 0.00139 0.00000 0.00374 0.00363 0.77677 D30 2.70460 0.00016 0.00000 -0.02642 -0.02637 2.67824 D31 -0.06732 -0.00062 0.00000 -0.03794 -0.03789 -0.10521 D32 -2.14667 0.00038 0.00000 -0.01606 -0.01611 -2.16278 D33 -0.03768 0.00047 0.00000 0.01336 0.01340 -0.02428 D34 3.10508 0.00041 0.00000 0.01365 0.01366 3.11874 D35 3.13045 0.00013 0.00000 0.00656 0.00660 3.13705 D36 -0.00998 0.00007 0.00000 0.00684 0.00686 -0.00311 D37 -2.60718 0.00060 0.00000 -0.04242 -0.04239 -2.64957 D38 1.10336 -0.00020 0.00000 -0.05423 -0.05430 1.04906 D39 -0.88188 0.00221 0.00000 0.00139 0.00135 -0.88053 D40 -0.44387 0.00008 0.00000 -0.02346 -0.02342 -0.46729 D41 -3.01651 -0.00072 0.00000 -0.03526 -0.03532 -3.05184 D42 1.28143 0.00169 0.00000 0.02035 0.02032 1.30175 D43 1.48572 0.00027 0.00000 -0.02275 -0.02275 1.46298 D44 -1.08692 -0.00053 0.00000 -0.03456 -0.03465 -1.12157 D45 -3.07216 0.00187 0.00000 0.02106 0.02099 -3.05117 D46 0.89014 0.00201 0.00000 0.00287 0.00304 0.89318 D47 -1.22987 0.00011 0.00000 -0.04382 -0.04387 -1.27374 D48 3.10996 -0.00002 0.00000 -0.03189 -0.03178 3.07817 D49 2.77326 0.00049 0.00000 -0.02699 -0.02689 2.74636 D50 0.65324 -0.00141 0.00000 -0.07368 -0.07381 0.57944 D51 -1.29011 -0.00154 0.00000 -0.06175 -0.06172 -1.35183 D52 -0.93382 0.00136 0.00000 -0.02269 -0.02258 -0.95640 D53 -3.05383 -0.00054 0.00000 -0.06938 -0.06949 -3.12332 D54 1.28600 -0.00068 0.00000 -0.05745 -0.05740 1.22860 Item Value Threshold Converged? Maximum Force 0.023843 0.000450 NO RMS Force 0.002522 0.000300 NO Maximum Displacement 0.124237 0.001800 NO RMS Displacement 0.027189 0.001200 NO Predicted change in Energy=-1.411648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298729 -2.877404 0.535643 2 6 0 0.213851 -3.533879 0.059625 3 6 0 -0.950055 -2.813861 -0.440565 4 6 0 -0.933674 -1.356815 -0.381028 5 6 0 0.257266 -0.709272 0.155771 6 6 0 1.323522 -1.429465 0.578134 7 1 0 2.175092 -3.411222 0.901729 8 1 0 0.179783 -4.622499 0.018032 9 1 0 0.259057 0.380338 0.185379 10 1 0 2.223265 -0.948323 0.960257 11 6 0 -2.092956 -0.654205 -0.603621 12 1 0 -2.847209 -0.916524 -1.338266 13 1 0 -2.180802 0.381754 -0.293919 14 16 0 -3.327974 -2.144771 0.780045 15 8 0 -4.685754 -2.188191 0.348471 16 8 0 -2.820076 -2.154544 2.110219 17 6 0 -2.116915 -3.459976 -0.748523 18 1 0 -2.843036 -3.096817 -1.471339 19 1 0 -2.239745 -4.522331 -0.568367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354442 0.000000 3 C 2.452355 1.457152 0.000000 4 C 2.852385 2.500120 1.458354 0.000000 5 C 2.435106 2.826576 2.498507 1.458014 0.000000 6 C 1.448775 2.434909 2.850167 2.453611 1.354242 7 H 1.089492 2.137908 3.453279 3.940873 3.396327 8 H 2.136660 1.089947 2.181288 3.473288 3.916417 9 H 3.437512 3.916498 3.472271 2.182000 1.090014 10 H 2.180922 3.396172 3.938590 3.454298 2.137638 11 C 4.212370 3.748837 2.448862 1.373733 2.470476 12 H 4.954330 4.263184 2.829302 2.184439 3.451502 13 H 4.839155 4.603427 3.427565 2.141387 2.708641 14 S 4.690721 3.872099 2.755372 2.775183 3.912074 15 O 6.026946 5.089247 3.869043 3.911708 5.163117 16 O 4.468375 3.913083 3.230817 3.225089 3.921570 17 C 3.695279 2.468002 1.368892 2.440983 3.744443 18 H 4.607639 3.446656 2.173923 2.803935 4.237893 19 H 4.055295 2.718739 2.144412 3.429491 4.615068 6 7 8 9 10 6 C 0.000000 7 H 2.181111 0.000000 8 H 3.437633 2.495871 0.000000 9 H 2.136055 4.308163 5.006263 0.000000 10 H 1.089520 2.464065 4.308501 2.494772 0.000000 11 C 3.697282 5.299382 4.615101 2.687893 4.600216 12 H 4.618517 6.038593 4.973578 3.694893 5.567219 13 H 4.039961 5.898310 5.541862 2.486492 4.768424 14 S 4.710504 5.648225 4.361670 4.426804 5.681569 15 O 6.061338 6.990930 5.450550 5.574505 7.045999 16 O 4.476878 5.290689 4.412166 4.428510 5.311560 17 C 4.209465 4.598590 2.685868 4.611445 5.297687 18 H 4.933621 5.559849 3.699104 4.945535 6.016320 19 H 4.855631 4.783987 2.491588 5.554125 5.918503 11 12 13 14 15 11 C 0.000000 12 H 1.085086 0.000000 13 H 1.084824 1.794515 0.000000 14 S 2.379409 2.495389 2.975354 0.000000 15 O 3.159461 2.800441 3.645829 1.425379 0.000000 16 O 3.185066 3.664080 3.552655 1.423875 2.566250 17 C 2.809612 2.711139 3.869062 2.352222 3.069164 18 H 2.698502 2.184355 3.731666 2.492045 2.744617 19 H 3.871070 3.736790 4.912112 2.941981 3.503107 16 17 18 19 16 O 0.000000 17 C 3.220403 0.000000 18 H 3.703507 1.087015 0.000000 19 H 3.621881 1.084500 1.792040 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822942 -0.754788 0.466086 2 6 0 1.767125 -1.426890 -0.051642 3 6 0 0.643699 -0.724546 -0.658206 4 6 0 0.666351 0.733630 -0.660782 5 6 0 1.823940 1.399018 -0.075077 6 6 0 2.855046 0.693511 0.447466 7 1 0 3.669576 -1.275765 0.911940 8 1 0 1.728228 -2.516137 -0.048277 9 1 0 1.831425 2.488866 -0.092562 10 1 0 3.731075 1.187122 0.866959 11 6 0 -0.470832 1.430669 -0.989555 12 1 0 -1.176981 1.139694 -1.760334 13 1 0 -0.571578 2.479506 -0.731414 14 16 0 -1.804566 0.007005 0.372767 15 8 0 -3.131309 -0.049559 -0.145172 16 8 0 -1.385292 0.053145 1.732730 17 6 0 -0.504896 -1.378628 -1.014255 18 1 0 -1.179365 -1.044327 -1.798433 19 1 0 -0.646754 -2.431596 -0.796825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0031772 0.7045875 0.6589392 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 337.9954801846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.015051 -0.000559 -0.001730 Ang= -1.74 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) = 0.423546655344E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-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 0.000348755 0.000633214 0.000156305 2 6 -0.000051438 -0.000411139 -0.000375259 3 6 0.004833763 0.002205071 0.000654355 4 6 0.000408140 0.000617629 0.001362179 5 6 -0.000671351 0.000577602 -0.000528414 6 6 0.000497188 -0.000771768 0.000085531 7 1 0.000075293 0.000021248 -0.000184296 8 1 0.000005012 0.000020661 0.000186858 9 1 -0.000037253 -0.000040266 0.000135011 10 1 -0.000059377 -0.000015093 0.000142869 11 6 -0.000865557 0.002058088 0.000341355 12 1 0.000380683 -0.000893151 0.000381596 13 1 -0.000048091 0.000155485 -0.000520955 14 16 0.000546074 0.000674510 -0.001081693 15 8 -0.000052080 0.000546587 -0.000157652 16 8 -0.000073738 -0.000578460 0.000396722 17 6 -0.005132138 -0.005051347 -0.001845211 18 1 -0.000195446 0.000412922 0.000506607 19 1 0.000091562 -0.000161792 0.000344091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005132138 RMS 0.001318333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005994131 RMS 0.000692460 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 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05224 0.00024 0.00591 0.01045 0.01187 Eigenvalues --- 0.01270 0.01473 0.01669 0.02047 0.02115 Eigenvalues --- 0.02601 0.02730 0.02777 0.02899 0.03026 Eigenvalues --- 0.03417 0.03715 0.04051 0.04363 0.05412 Eigenvalues --- 0.05832 0.06610 0.06870 0.07853 0.09004 Eigenvalues --- 0.10757 0.10898 0.11009 0.11062 0.13432 Eigenvalues --- 0.14616 0.15462 0.15649 0.24846 0.24943 Eigenvalues --- 0.25043 0.26387 0.26491 0.26647 0.26817 Eigenvalues --- 0.27868 0.28306 0.38815 0.40391 0.42378 Eigenvalues --- 0.43677 0.49077 0.53103 0.53328 0.55083 Eigenvalues --- 0.70064 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D21 1 0.68752 0.42727 0.23532 0.22674 -0.21176 D18 A27 A23 D20 A34 1 -0.18218 -0.15500 -0.14087 -0.11893 -0.09426 RFO step: Lambda0=1.511952252D-05 Lambda=-1.49490478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11101666 RMS(Int)= 0.01395238 Iteration 2 RMS(Cart)= 0.01624811 RMS(Int)= 0.00128626 Iteration 3 RMS(Cart)= 0.00030282 RMS(Int)= 0.00125118 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00125118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55952 0.00047 0.00000 0.00352 0.00368 2.56320 R2 2.73779 -0.00031 0.00000 -0.00354 -0.00341 2.73437 R3 2.05884 -0.00001 0.00000 -0.00012 -0.00012 2.05873 R4 2.75362 0.00023 0.00000 0.00174 0.00178 2.75540 R5 2.05970 -0.00003 0.00000 -0.00012 -0.00012 2.05958 R6 2.75589 0.00158 0.00000 0.00681 0.00657 2.76246 R7 2.58683 0.00599 0.00000 0.04863 0.04938 2.63621 R8 2.75525 -0.00023 0.00000 0.00264 0.00247 2.75772 R9 2.59598 0.00110 0.00000 0.00065 -0.00032 2.59565 R10 2.55915 0.00070 0.00000 0.00278 0.00274 2.56189 R11 2.05983 -0.00004 0.00000 -0.00058 -0.00058 2.05925 R12 2.05889 -0.00001 0.00000 -0.00018 -0.00018 2.05871 R13 2.05052 -0.00031 0.00000 -0.00534 -0.00534 2.04518 R14 2.05002 0.00000 0.00000 -0.00095 -0.00095 2.04907 R15 4.49643 -0.00019 0.00000 0.10552 0.10647 4.60290 R16 2.69358 0.00008 0.00000 0.00054 0.00054 2.69412 R17 2.69073 0.00035 0.00000 -0.00116 -0.00116 2.68957 R18 4.44506 0.00035 0.00000 -0.02823 -0.02901 4.41605 R19 2.05416 -0.00007 0.00000 -0.00944 -0.00944 2.04472 R20 2.04941 0.00021 0.00000 0.00072 0.00072 2.05013 A1 2.10414 0.00016 0.00000 0.00069 0.00030 2.10444 A2 2.12340 -0.00007 0.00000 -0.00013 -0.00003 2.12337 A3 2.05564 -0.00010 0.00000 -0.00047 -0.00036 2.05527 A4 2.11874 -0.00012 0.00000 0.00369 0.00325 2.12198 A5 2.12062 -0.00002 0.00000 -0.00409 -0.00392 2.11670 A6 2.04369 0.00014 0.00000 0.00012 0.00025 2.04394 A7 2.06088 -0.00009 0.00000 -0.00469 -0.00587 2.05501 A8 2.12335 0.00048 0.00000 -0.02787 -0.02787 2.09548 A9 2.08327 -0.00041 0.00000 0.04385 0.04293 2.12620 A10 2.05775 -0.00011 0.00000 0.00117 0.00089 2.05864 A11 2.08852 0.00053 0.00000 0.02596 0.02338 2.11190 A12 2.11977 -0.00039 0.00000 -0.01578 -0.01484 2.10494 A13 2.11971 -0.00004 0.00000 0.00119 0.00039 2.12010 A14 2.04351 0.00004 0.00000 -0.00006 0.00032 2.04383 A15 2.11981 0.00000 0.00000 -0.00099 -0.00060 2.11920 A16 2.10468 0.00020 0.00000 -0.00081 -0.00131 2.10337 A17 2.05531 -0.00011 0.00000 0.00024 0.00048 2.05579 A18 2.12320 -0.00009 0.00000 0.00056 0.00080 2.12401 A19 2.18054 -0.00021 0.00000 0.00543 0.00300 2.18354 A20 2.10656 -0.00006 0.00000 0.00420 0.00483 2.11139 A21 1.59419 -0.00002 0.00000 -0.00217 -0.00275 1.59144 A22 1.94750 0.00028 0.00000 0.00817 0.00828 1.95578 A23 1.45199 -0.00060 0.00000 -0.07419 -0.07392 1.37807 A24 1.97162 0.00055 0.00000 0.02267 0.02295 1.99458 A25 1.91499 -0.00035 0.00000 -0.13413 -0.13473 1.78026 A26 1.94164 -0.00023 0.00000 0.11542 0.12223 2.06387 A27 1.27149 0.00145 0.00000 0.03881 0.03709 1.30857 A28 2.24264 0.00023 0.00000 0.02558 0.02480 2.26744 A29 1.85110 -0.00047 0.00000 0.05570 0.06069 1.91179 A30 2.00379 -0.00011 0.00000 -0.10388 -0.10542 1.89837 A31 1.59957 -0.00087 0.00000 0.03382 0.03040 1.62997 A32 2.16677 -0.00057 0.00000 -0.00939 -0.00818 2.15859 A33 2.11944 0.00059 0.00000 -0.03118 -0.03157 2.08788 A34 1.47203 -0.00044 0.00000 -0.05443 -0.05414 1.41788 A35 1.96216 0.00064 0.00000 0.00325 0.00634 1.96850 A36 1.94128 0.00018 0.00000 0.04551 0.04520 1.98648 D1 0.01547 0.00011 0.00000 0.02983 0.03032 0.04580 D2 3.13854 0.00015 0.00000 0.01119 0.01171 -3.13293 D3 -3.13111 0.00008 0.00000 0.05091 0.05109 -3.08002 D4 -0.00805 0.00012 0.00000 0.03227 0.03248 0.02443 D5 0.01212 -0.00009 0.00000 -0.06059 -0.06055 -0.04843 D6 -3.13084 -0.00012 0.00000 -0.06596 -0.06620 3.08614 D7 -3.12466 -0.00006 0.00000 -0.08087 -0.08053 3.07799 D8 0.01556 -0.00009 0.00000 -0.08624 -0.08618 -0.07062 D9 -0.02971 -0.00005 0.00000 0.04205 0.04134 0.01163 D10 -2.98064 0.00009 0.00000 -0.03076 -0.02928 -3.00992 D11 3.12962 -0.00008 0.00000 0.05996 0.05925 -3.09431 D12 0.17870 0.00005 0.00000 -0.01285 -0.01137 0.16733 D13 0.01735 -0.00003 0.00000 -0.08288 -0.08247 -0.06513 D14 -2.92931 -0.00012 0.00000 -0.14477 -0.14513 -3.07444 D15 2.97277 -0.00006 0.00000 -0.01972 -0.01860 2.95418 D16 0.02611 -0.00014 0.00000 -0.08161 -0.08125 -0.05514 D17 2.12721 0.00069 0.00000 0.16212 0.16377 2.29097 D18 -2.68503 -0.00040 0.00000 0.11964 0.11923 -2.56580 D19 0.07295 0.00032 0.00000 0.14530 0.14655 0.21950 D20 -0.82133 0.00079 0.00000 0.09369 0.09578 -0.72555 D21 0.64962 -0.00031 0.00000 0.05120 0.05124 0.70086 D22 -2.87559 0.00041 0.00000 0.07687 0.07856 -2.79703 D23 0.00907 0.00005 0.00000 0.05517 0.05550 0.06458 D24 3.13175 0.00005 0.00000 0.06364 0.06396 -3.08747 D25 2.95206 0.00024 0.00000 0.12317 0.12239 3.07444 D26 -0.20845 0.00024 0.00000 0.13164 0.13085 -0.07760 D27 -0.66540 0.00029 0.00000 0.07068 0.07064 -0.59476 D28 2.83434 0.00018 0.00000 0.00558 0.00552 2.83985 D29 0.77677 -0.00044 0.00000 -0.02184 -0.02220 0.75457 D30 2.67824 0.00017 0.00000 0.00436 0.00437 2.68261 D31 -0.10521 0.00006 0.00000 -0.06073 -0.06075 -0.16596 D32 -2.16278 -0.00057 0.00000 -0.08815 -0.08847 -2.25125 D33 -0.02428 0.00001 0.00000 0.01620 0.01580 -0.00848 D34 3.11874 0.00004 0.00000 0.02177 0.02168 3.14041 D35 3.13705 0.00001 0.00000 0.00734 0.00697 -3.13917 D36 -0.00311 0.00003 0.00000 0.01292 0.01284 0.00973 D37 -2.64957 -0.00033 0.00000 -0.05127 -0.04918 -2.69875 D38 1.04906 0.00003 0.00000 -0.06890 -0.06859 0.98047 D39 -0.88053 -0.00032 0.00000 0.05377 0.05406 -0.82647 D40 -0.46729 -0.00051 0.00000 -0.04143 -0.03941 -0.50670 D41 -3.05184 -0.00014 0.00000 -0.05905 -0.05883 -3.11066 D42 1.30175 -0.00050 0.00000 0.06361 0.06383 1.36558 D43 1.46298 -0.00043 0.00000 -0.06208 -0.06075 1.40223 D44 -1.12157 -0.00007 0.00000 -0.07971 -0.08016 -1.20174 D45 -3.05117 -0.00042 0.00000 0.04295 0.04250 -3.00868 D46 0.89318 -0.00054 0.00000 -0.09679 -0.09601 0.79717 D47 -1.27374 -0.00007 0.00000 -0.08573 -0.08575 -1.35950 D48 3.07817 -0.00012 0.00000 -0.11320 -0.11338 2.96479 D49 2.74636 -0.00049 0.00000 -0.24504 -0.24479 2.50157 D50 0.57944 -0.00002 0.00000 -0.23398 -0.23454 0.34490 D51 -1.35183 -0.00008 0.00000 -0.26146 -0.26217 -1.61399 D52 -0.95640 -0.00087 0.00000 -0.26062 -0.25775 -1.21414 D53 -3.12332 -0.00040 0.00000 -0.24956 -0.24749 2.91237 D54 1.22860 -0.00046 0.00000 -0.27703 -0.27512 0.95348 Item Value Threshold Converged? Maximum Force 0.005994 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.513574 0.001800 NO RMS Displacement 0.120500 0.001200 NO Predicted change in Energy=-1.273058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360293 -2.864022 0.446699 2 6 0 0.249162 -3.525780 0.037729 3 6 0 -0.960454 -2.814764 -0.358918 4 6 0 -0.935795 -1.353753 -0.316697 5 6 0 0.265797 -0.704489 0.197354 6 6 0 1.359338 -1.421169 0.555742 7 1 0 2.282661 -3.390587 0.689241 8 1 0 0.234675 -4.612731 -0.040830 9 1 0 0.249723 0.382588 0.271297 10 1 0 2.258623 -0.940191 0.938876 11 6 0 -2.060881 -0.618666 -0.600419 12 1 0 -2.817678 -0.893131 -1.323755 13 1 0 -2.135081 0.423067 -0.308795 14 16 0 -3.442146 -2.129210 0.719897 15 8 0 -4.724604 -1.957856 0.121176 16 8 0 -3.091848 -2.344917 2.082406 17 6 0 -2.132784 -3.523334 -0.622846 18 1 0 -2.863039 -3.221139 -1.361877 19 1 0 -2.203595 -4.567923 -0.338603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356389 0.000000 3 C 2.457094 1.458096 0.000000 4 C 2.852316 2.499488 1.461829 0.000000 5 C 2.433861 2.825852 2.503276 1.459320 0.000000 6 C 1.446968 2.435203 2.856597 2.456284 1.355694 7 H 1.089431 2.139594 3.456589 3.939424 3.394822 8 H 2.136043 1.089883 2.182247 3.473765 3.915617 9 H 3.435783 3.915340 3.476314 2.183133 1.089707 10 H 2.179532 3.396361 3.944712 3.457138 2.139338 11 C 4.224040 3.767604 2.468219 1.373561 2.461146 12 H 4.947157 4.264972 2.841279 2.183535 3.443425 13 H 4.857300 4.625806 3.444678 2.143697 2.700330 14 S 4.866005 4.005186 2.791526 2.820932 4.006460 15 O 6.160607 5.215717 3.890194 3.861573 5.145953 16 O 4.771432 4.091148 3.274700 3.374413 4.185475 17 C 3.712170 2.471849 1.395023 2.496717 3.791017 18 H 4.608147 3.426004 2.188812 2.879897 4.307476 19 H 4.027564 2.691414 2.149274 3.455240 4.616413 6 7 8 9 10 6 C 0.000000 7 H 2.179209 0.000000 8 H 3.436107 2.494170 0.000000 9 H 2.136748 4.306316 5.005084 0.000000 10 H 1.089424 2.463196 4.306244 2.496214 0.000000 11 C 3.698462 5.311603 4.640612 2.664825 4.596838 12 H 4.610726 6.025189 4.979778 3.685187 5.557926 13 H 4.044700 5.920851 5.571966 2.454677 4.766528 14 S 4.856183 5.862203 4.501733 4.487791 5.827563 15 O 6.123008 7.174760 5.627527 5.499468 7.104205 16 O 4.795526 5.649750 4.551579 4.678193 5.648757 17 C 4.243005 4.608183 2.670280 4.661766 5.328796 18 H 4.974498 5.542024 3.643835 5.034222 6.060331 19 H 4.836983 4.750692 2.456795 5.558624 5.890991 11 12 13 14 15 11 C 0.000000 12 H 1.082260 0.000000 13 H 1.084323 1.796791 0.000000 14 S 2.435749 2.468677 3.046431 0.000000 15 O 3.067499 2.618747 3.543910 1.425667 0.000000 16 O 3.352668 3.712786 3.780870 1.423260 2.581110 17 C 2.905645 2.806835 3.958878 2.336871 3.117984 18 H 2.827745 2.328762 3.862530 2.421044 2.694579 19 H 3.960498 3.853793 4.991549 2.932873 3.657777 16 17 18 19 16 O 0.000000 17 C 3.102718 0.000000 18 H 3.561349 1.082017 0.000000 19 H 3.404707 1.084884 1.815430 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935899 -0.744415 0.328563 2 6 0 1.854008 -1.396075 -0.166051 3 6 0 0.666731 -0.676303 -0.611412 4 6 0 0.682094 0.782725 -0.522270 5 6 0 1.848121 1.418849 0.082167 6 6 0 2.921820 0.694295 0.482290 7 1 0 3.844708 -1.275783 0.608873 8 1 0 1.849222 -2.480060 -0.279182 9 1 0 1.822673 2.503019 0.188883 10 1 0 3.794604 1.165491 0.932919 11 6 0 -0.427600 1.523244 -0.849194 12 1 0 -1.138956 1.269535 -1.624366 13 1 0 -0.523754 2.555098 -0.530149 14 16 0 -1.877635 -0.031823 0.339096 15 8 0 -3.123164 0.154699 -0.329031 16 8 0 -1.607648 -0.289234 1.712601 17 6 0 -0.484624 -1.379476 -0.966400 18 1 0 -1.171220 -1.056245 -1.737678 19 1 0 -0.567316 -2.432665 -0.719566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0366579 0.6779364 0.6242800 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 336.0150022500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998944 -0.044950 0.009294 -0.001992 Ang= -5.27 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) = 0.626666979258E-02 A.U. after 18 cycles NFock= 17 Conv=0.51D-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 -0.001149315 -0.001149747 -0.001179855 2 6 -0.000041023 0.001521739 0.001863015 3 6 -0.011926219 -0.008707638 -0.005283604 4 6 -0.004384231 -0.001875816 -0.003758559 5 6 0.000357470 -0.001705988 0.002555228 6 6 -0.001409752 0.001207836 -0.000184340 7 1 -0.000362080 -0.000224731 0.000906516 8 1 -0.000143388 -0.000054989 0.000397099 9 1 0.000120490 0.000045399 -0.000231931 10 1 0.000187239 0.000175108 -0.000671587 11 6 0.001930275 -0.003890685 0.003637625 12 1 -0.000003953 -0.000589421 -0.000917962 13 1 0.000030881 0.000004449 -0.001058581 14 16 0.002460944 0.000886319 0.002694359 15 8 0.000046011 -0.001387302 0.001017261 16 8 -0.001141584 0.001290768 -0.000571937 17 6 0.016282204 0.014577305 0.004335774 18 1 -0.000259033 -0.000667316 -0.001483238 19 1 -0.000594936 0.000544711 -0.002065283 ------------------------------------------------------------------- Cartesian Forces: Max 0.016282204 RMS 0.003898460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018836238 RMS 0.002162042 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 16 17 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 --- -0.05221 0.00434 0.00640 0.01102 0.01181 Eigenvalues --- 0.01266 0.01600 0.01753 0.02072 0.02113 Eigenvalues --- 0.02631 0.02731 0.02777 0.02905 0.03030 Eigenvalues --- 0.03415 0.03700 0.04087 0.04577 0.05392 Eigenvalues --- 0.05793 0.06552 0.06876 0.07878 0.09005 Eigenvalues --- 0.10834 0.10952 0.11008 0.11339 0.13349 Eigenvalues --- 0.14819 0.15481 0.15716 0.24845 0.24958 Eigenvalues --- 0.25046 0.26414 0.26519 0.26648 0.26836 Eigenvalues --- 0.27872 0.28305 0.39233 0.40392 0.42382 Eigenvalues --- 0.44023 0.49512 0.53179 0.53387 0.55152 Eigenvalues --- 0.70246 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D21 1 0.69156 0.42369 0.23604 0.22877 -0.20777 D18 A27 A23 D20 A34 1 -0.17403 -0.15549 -0.14310 -0.11337 -0.09947 RFO step: Lambda0=3.934593245D-05 Lambda=-3.49682065D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06491344 RMS(Int)= 0.00178523 Iteration 2 RMS(Cart)= 0.00234247 RMS(Int)= 0.00040611 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00040610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56320 -0.00192 0.00000 -0.00321 -0.00316 2.56004 R2 2.73437 0.00020 0.00000 0.00149 0.00149 2.73587 R3 2.05873 0.00000 0.00000 0.00017 0.00017 2.05889 R4 2.75540 -0.00104 0.00000 -0.00125 -0.00120 2.75421 R5 2.05958 0.00003 0.00000 0.00013 0.00013 2.05971 R6 2.76246 -0.00390 0.00000 -0.00510 -0.00517 2.75729 R7 2.63621 -0.01884 0.00000 -0.03948 -0.03913 2.59708 R8 2.75772 -0.00027 0.00000 -0.00212 -0.00217 2.75554 R9 2.59565 -0.00503 0.00000 -0.00520 -0.00564 2.59001 R10 2.56189 -0.00180 0.00000 -0.00198 -0.00204 2.55985 R11 2.05925 0.00003 0.00000 0.00035 0.00035 2.05960 R12 2.05871 0.00000 0.00000 0.00015 0.00015 2.05887 R13 2.04518 0.00077 0.00000 0.00665 0.00665 2.05183 R14 2.04907 -0.00028 0.00000 -0.00141 -0.00141 2.04767 R15 4.60290 -0.00239 0.00000 -0.08444 -0.08395 4.51895 R16 2.69412 -0.00064 0.00000 0.00011 0.00011 2.69423 R17 2.68957 -0.00102 0.00000 0.00022 0.00022 2.68979 R18 4.41605 0.00028 0.00000 0.03153 0.03112 4.44717 R19 2.04472 0.00100 0.00000 0.00719 0.00719 2.05190 R20 2.05013 -0.00103 0.00000 0.00009 0.00009 2.05022 A1 2.10444 -0.00041 0.00000 -0.00013 -0.00022 2.10422 A2 2.12337 0.00003 0.00000 -0.00047 -0.00047 2.12290 A3 2.05527 0.00038 0.00000 0.00080 0.00080 2.05607 A4 2.12198 0.00012 0.00000 -0.00191 -0.00194 2.12005 A5 2.11670 -0.00006 0.00000 0.00191 0.00188 2.11858 A6 2.04394 -0.00006 0.00000 0.00042 0.00040 2.04433 A7 2.05501 0.00059 0.00000 0.00424 0.00376 2.05877 A8 2.09548 -0.00069 0.00000 0.02079 0.02056 2.11605 A9 2.12620 0.00004 0.00000 -0.03000 -0.03029 2.09591 A10 2.05864 -0.00010 0.00000 -0.00061 -0.00050 2.05814 A11 2.11190 0.00009 0.00000 -0.01148 -0.01247 2.09943 A12 2.10494 -0.00001 0.00000 0.00774 0.00798 2.11292 A13 2.12010 0.00015 0.00000 0.00001 -0.00020 2.11990 A14 2.04383 -0.00005 0.00000 0.00013 0.00023 2.04407 A15 2.11920 -0.00010 0.00000 -0.00019 -0.00008 2.11912 A16 2.10337 -0.00033 0.00000 0.00096 0.00080 2.10417 A17 2.05579 0.00031 0.00000 0.00016 0.00024 2.05603 A18 2.12401 0.00002 0.00000 -0.00113 -0.00105 2.12296 A19 2.18354 -0.00101 0.00000 -0.01548 -0.01630 2.16724 A20 2.11139 0.00110 0.00000 0.00656 0.00679 2.11818 A21 1.59144 -0.00081 0.00000 -0.00136 -0.00163 1.58981 A22 1.95578 -0.00024 0.00000 -0.00117 -0.00135 1.95443 A23 1.37807 0.00181 0.00000 0.04148 0.04191 1.41998 A24 1.99458 -0.00075 0.00000 -0.00740 -0.00726 1.98731 A25 1.78026 0.00053 0.00000 0.04675 0.04633 1.82659 A26 2.06387 0.00177 0.00000 -0.03268 -0.03117 2.03270 A27 1.30857 -0.00415 0.00000 -0.02467 -0.02553 1.28305 A28 2.26744 -0.00155 0.00000 -0.02149 -0.02177 2.24567 A29 1.91179 0.00020 0.00000 -0.02915 -0.02796 1.88382 A30 1.89837 0.00209 0.00000 0.05751 0.05740 1.95577 A31 1.62997 0.00200 0.00000 -0.01812 -0.01916 1.61081 A32 2.15859 0.00162 0.00000 0.01814 0.01862 2.17721 A33 2.08788 -0.00133 0.00000 0.01518 0.01494 2.10282 A34 1.41788 0.00133 0.00000 0.03608 0.03589 1.45377 A35 1.96850 -0.00154 0.00000 -0.00504 -0.00382 1.96468 A36 1.98648 -0.00078 0.00000 -0.03647 -0.03654 1.94994 D1 0.04580 -0.00006 0.00000 -0.00861 -0.00840 0.03740 D2 -3.13293 0.00014 0.00000 0.00532 0.00553 -3.12741 D3 -3.08002 -0.00032 0.00000 -0.02399 -0.02391 -3.10393 D4 0.02443 -0.00013 0.00000 -0.01006 -0.00998 0.01445 D5 -0.04843 0.00046 0.00000 0.03116 0.03119 -0.01724 D6 3.08614 0.00037 0.00000 0.03007 0.02997 3.11611 D7 3.07799 0.00071 0.00000 0.04595 0.04610 3.12410 D8 -0.07062 0.00062 0.00000 0.04486 0.04488 -0.02574 D9 0.01163 -0.00045 0.00000 -0.02649 -0.02685 -0.01522 D10 -3.00992 0.00005 0.00000 0.02139 0.02201 -2.98791 D11 -3.09431 -0.00063 0.00000 -0.03990 -0.04024 -3.13455 D12 0.16733 -0.00014 0.00000 0.00798 0.00862 0.17595 D13 -0.06513 0.00059 0.00000 0.03939 0.03961 -0.02551 D14 -3.07444 0.00071 0.00000 0.07599 0.07608 -2.99836 D15 2.95418 0.00003 0.00000 -0.00563 -0.00498 2.94920 D16 -0.05514 0.00016 0.00000 0.03097 0.03149 -0.02365 D17 2.29097 -0.00271 0.00000 -0.09794 -0.09696 2.19402 D18 -2.56580 0.00015 0.00000 -0.06728 -0.06726 -2.63306 D19 0.21950 -0.00169 0.00000 -0.08526 -0.08473 0.13477 D20 -0.72555 -0.00223 0.00000 -0.05065 -0.04957 -0.77512 D21 0.70086 0.00063 0.00000 -0.01999 -0.01987 0.68099 D22 -2.79703 -0.00122 0.00000 -0.03797 -0.03734 -2.83436 D23 0.06458 -0.00024 0.00000 -0.01873 -0.01864 0.04593 D24 -3.08747 -0.00033 0.00000 -0.02321 -0.02311 -3.11058 D25 3.07444 -0.00036 0.00000 -0.05670 -0.05703 3.01741 D26 -0.07760 -0.00045 0.00000 -0.06117 -0.06150 -0.13910 D27 -0.59476 0.00043 0.00000 -0.01861 -0.01848 -0.61324 D28 2.83985 0.00114 0.00000 0.02595 0.02587 2.86573 D29 0.75457 0.00223 0.00000 0.03356 0.03346 0.78802 D30 2.68261 0.00057 0.00000 0.01963 0.01985 2.70246 D31 -0.16596 0.00128 0.00000 0.06419 0.06420 -0.10175 D32 -2.25125 0.00236 0.00000 0.07180 0.07178 -2.17946 D33 -0.00848 -0.00027 0.00000 -0.01671 -0.01688 -0.02536 D34 3.14041 -0.00018 0.00000 -0.01558 -0.01561 3.12480 D35 -3.13917 -0.00019 0.00000 -0.01204 -0.01222 3.13180 D36 0.00973 -0.00010 0.00000 -0.01091 -0.01095 -0.00123 D37 -2.69875 0.00108 0.00000 0.00316 0.00368 -2.69507 D38 0.98047 0.00070 0.00000 0.01782 0.01780 0.99827 D39 -0.82647 0.00059 0.00000 -0.04077 -0.04043 -0.86690 D40 -0.50670 0.00001 0.00000 -0.01714 -0.01670 -0.52340 D41 -3.11066 -0.00036 0.00000 -0.00249 -0.00258 -3.11324 D42 1.36558 -0.00047 0.00000 -0.06108 -0.06081 1.30477 D43 1.40223 0.00052 0.00000 -0.00108 -0.00073 1.40149 D44 -1.20174 0.00015 0.00000 0.01357 0.01339 -1.18834 D45 -3.00868 0.00004 0.00000 -0.04502 -0.04484 -3.05352 D46 0.79717 0.00233 0.00000 0.06196 0.06242 0.85959 D47 -1.35950 0.00102 0.00000 0.04208 0.04227 -1.31723 D48 2.96479 0.00135 0.00000 0.06756 0.06776 3.03255 D49 2.50157 0.00152 0.00000 0.11121 0.11138 2.61295 D50 0.34490 0.00021 0.00000 0.09133 0.09123 0.43613 D51 -1.61399 0.00054 0.00000 0.11682 0.11671 -1.49728 D52 -1.21414 0.00176 0.00000 0.11076 0.11147 -1.10267 D53 2.91237 0.00045 0.00000 0.09088 0.09132 3.00369 D54 0.95348 0.00078 0.00000 0.11636 0.11680 1.07028 Item Value Threshold Converged? Maximum Force 0.018836 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.291010 0.001800 NO RMS Displacement 0.065071 0.001200 NO Predicted change in Energy=-2.033347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328485 -2.870711 0.490553 2 6 0 0.233929 -3.531557 0.042791 3 6 0 -0.952381 -2.817823 -0.412674 4 6 0 -0.937697 -1.359930 -0.355329 5 6 0 0.250616 -0.709741 0.184514 6 6 0 1.333309 -1.425297 0.572767 7 1 0 2.229267 -3.400299 0.799070 8 1 0 0.210958 -4.619873 -0.012256 9 1 0 0.235723 0.378147 0.248874 10 1 0 2.228485 -0.941444 0.962084 11 6 0 -2.079822 -0.646562 -0.610538 12 1 0 -2.830533 -0.937362 -1.339089 13 1 0 -2.166352 0.397467 -0.333664 14 16 0 -3.363444 -2.122023 0.765605 15 8 0 -4.691293 -2.027578 0.255128 16 8 0 -2.937852 -2.260099 2.116829 17 6 0 -2.120298 -3.484437 -0.696115 18 1 0 -2.858040 -3.158591 -1.423142 19 1 0 -2.220693 -4.540295 -0.467730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354717 0.000000 3 C 2.453766 1.457463 0.000000 4 C 2.851939 2.499434 1.459094 0.000000 5 C 2.434184 2.825422 2.499569 1.458171 0.000000 6 C 1.447758 2.434305 2.852123 2.454201 1.354617 7 H 1.089520 2.137886 3.454054 3.940229 3.395857 8 H 2.135709 1.089950 2.181990 3.473375 3.915281 9 H 3.436221 3.915131 3.473249 2.182404 1.089891 10 H 2.180461 3.395885 3.940643 3.454767 2.137819 11 C 4.216135 3.755460 2.454516 1.370575 2.463136 12 H 4.937900 4.246218 2.814575 2.174667 3.444801 13 H 4.855328 4.619556 3.437740 2.144413 2.708533 14 S 4.759242 3.930692 2.772310 2.778764 3.923472 15 O 6.083094 5.154111 3.879421 3.861075 5.115090 16 O 4.606436 3.997303 3.263669 3.304919 4.037793 17 C 3.698506 2.467912 1.374316 2.455242 3.754421 18 H 4.612168 3.442142 2.183736 2.839564 4.271436 19 H 4.037633 2.702472 2.139756 3.431244 4.604990 6 7 8 9 10 6 C 0.000000 7 H 2.180501 0.000000 8 H 3.436167 2.493829 0.000000 9 H 2.135886 4.307387 5.004898 0.000000 10 H 1.089505 2.464252 4.307040 2.494211 0.000000 11 C 3.695416 5.304556 4.625237 2.674017 4.595825 12 H 4.607695 6.019913 4.957020 3.695147 5.557794 13 H 4.048668 5.918410 5.561349 2.471779 4.773494 14 S 4.752063 5.737031 4.429523 4.412693 5.718570 15 O 6.062959 7.076326 5.551897 5.482977 7.040086 16 O 4.617774 5.453042 4.473985 4.530030 5.455577 17 C 4.216340 4.600149 2.681722 4.622055 5.303617 18 H 4.955338 5.556739 3.680312 4.987537 6.039684 19 H 4.839088 4.765135 2.475220 5.544238 5.898413 11 12 13 14 15 11 C 0.000000 12 H 1.085780 0.000000 13 H 1.083578 1.798272 0.000000 14 S 2.391326 2.473288 2.998207 0.000000 15 O 3.078371 2.681889 3.550049 1.425724 0.000000 16 O 3.283025 3.701962 3.696320 1.423377 2.567987 17 C 2.839454 2.721294 3.899060 2.353340 3.104403 18 H 2.752497 2.222989 3.782980 2.473968 2.730677 19 H 3.898897 3.756634 4.939880 2.945342 3.597241 16 17 18 19 16 O 0.000000 17 C 3.174910 0.000000 18 H 3.653088 1.085821 0.000000 19 H 3.520449 1.084931 1.796700 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878534 -0.732159 0.401451 2 6 0 1.820182 -1.404531 -0.111448 3 6 0 0.661233 -0.703144 -0.649121 4 6 0 0.662017 0.755211 -0.602711 5 6 0 1.807982 1.418327 0.008276 6 6 0 2.867941 0.713834 0.472133 7 1 0 3.760893 -1.252656 0.772369 8 1 0 1.808412 -2.493376 -0.159090 9 1 0 1.781365 2.506531 0.062741 10 1 0 3.732392 1.207293 0.915129 11 6 0 -0.465921 1.458084 -0.937674 12 1 0 -1.165398 1.156165 -1.711299 13 1 0 -0.577601 2.503513 -0.675475 14 16 0 -1.826426 -0.016401 0.363619 15 8 0 -3.118714 0.064258 -0.233184 16 8 0 -1.489065 -0.141023 1.740812 17 6 0 -0.481017 -1.380583 -1.002796 18 1 0 -1.171934 -1.065782 -1.779032 19 1 0 -0.588784 -2.435393 -0.772935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126582 0.6946276 0.6469505 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 337.3076573427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.022758 -0.004877 -0.001804 Ang= 2.68 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) = 0.422660008809E-02 A.U. after 17 cycles NFock= 16 Conv=0.98D-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 0.000150036 -0.000245005 -0.000223610 2 6 -0.000101489 -0.000177729 0.000557669 3 6 0.000249724 -0.000073412 -0.000515723 4 6 0.001812873 0.000049756 -0.000157458 5 6 0.000414327 -0.000000851 0.000562416 6 6 -0.000105388 0.000360809 0.000180519 7 1 -0.000110371 -0.000019759 0.000343299 8 1 -0.000045853 -0.000025354 0.000009247 9 1 0.000088410 0.000041954 -0.000175047 10 1 0.000100362 0.000009261 -0.000198266 11 6 -0.001810441 0.000014382 -0.000117313 12 1 -0.000057906 0.000406365 -0.000249113 13 1 -0.000165850 0.000132819 -0.000124010 14 16 -0.000153386 0.000018098 0.000565607 15 8 -0.000295327 -0.000492413 0.000033893 16 8 0.000318662 0.000549764 0.000069413 17 6 -0.000288628 -0.001077572 -0.000279873 18 1 0.000260403 0.000825900 0.000420920 19 1 -0.000260158 -0.000297012 -0.000702571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812873 RMS 0.000469846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885803 RMS 0.000291549 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 15 16 17 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 --- -0.05094 0.00214 0.00361 0.01078 0.01183 Eigenvalues --- 0.01272 0.01557 0.01733 0.02080 0.02131 Eigenvalues --- 0.02656 0.02713 0.02778 0.02912 0.03031 Eigenvalues --- 0.03433 0.03686 0.04098 0.04663 0.05360 Eigenvalues --- 0.05826 0.06570 0.06835 0.07866 0.09007 Eigenvalues --- 0.10822 0.10937 0.11009 0.11201 0.13418 Eigenvalues --- 0.14711 0.15477 0.15668 0.24846 0.24966 Eigenvalues --- 0.25058 0.26427 0.26532 0.26648 0.26852 Eigenvalues --- 0.27871 0.28305 0.39569 0.40392 0.42387 Eigenvalues --- 0.44850 0.49700 0.53188 0.53436 0.55442 Eigenvalues --- 0.70360 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D21 1 -0.69634 -0.40666 -0.23265 -0.22613 0.21290 D18 A27 A23 D20 D40 1 0.18106 0.15260 0.14913 0.12475 -0.11003 RFO step: Lambda0=2.330889711D-06 Lambda=-6.50811937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04758525 RMS(Int)= 0.00158428 Iteration 2 RMS(Cart)= 0.00166608 RMS(Int)= 0.00015122 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00015121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56004 0.00016 0.00000 0.00055 0.00057 2.56062 R2 2.73587 0.00038 0.00000 0.00141 0.00143 2.73729 R3 2.05889 0.00002 0.00000 0.00002 0.00002 2.05891 R4 2.75421 0.00020 0.00000 -0.00022 -0.00021 2.75400 R5 2.05971 0.00003 0.00000 -0.00007 -0.00007 2.05964 R6 2.75729 0.00047 0.00000 0.00149 0.00153 2.75882 R7 2.59708 0.00060 0.00000 0.00516 0.00527 2.60235 R8 2.75554 0.00053 0.00000 -0.00168 -0.00170 2.75385 R9 2.59001 0.00189 0.00000 0.01386 0.01381 2.60382 R10 2.55985 -0.00003 0.00000 -0.00001 -0.00002 2.55983 R11 2.05960 0.00003 0.00000 0.00014 0.00014 2.05974 R12 2.05887 0.00002 0.00000 0.00010 0.00010 2.05897 R13 2.05183 0.00010 0.00000 -0.00040 -0.00040 2.05143 R14 2.04767 0.00011 0.00000 0.00112 0.00112 2.04879 R15 4.51895 0.00026 0.00000 -0.03663 -0.03655 4.48240 R16 2.69423 0.00023 0.00000 0.00027 0.00027 2.69450 R17 2.68979 0.00011 0.00000 0.00185 0.00185 2.69164 R18 4.44717 0.00044 0.00000 0.02433 0.02418 4.47135 R19 2.05190 -0.00021 0.00000 -0.00022 -0.00022 2.05168 R20 2.05022 0.00017 0.00000 -0.00241 -0.00241 2.04782 A1 2.10422 0.00007 0.00000 0.00076 0.00072 2.10494 A2 2.12290 -0.00003 0.00000 0.00023 0.00024 2.12314 A3 2.05607 -0.00004 0.00000 -0.00099 -0.00098 2.05509 A4 2.12005 0.00001 0.00000 -0.00114 -0.00117 2.11887 A5 2.11858 0.00004 0.00000 0.00190 0.00191 2.12050 A6 2.04433 -0.00004 0.00000 -0.00068 -0.00067 2.04367 A7 2.05877 -0.00005 0.00000 0.00007 -0.00008 2.05869 A8 2.11605 -0.00025 0.00000 -0.00035 -0.00031 2.11574 A9 2.09591 0.00028 0.00000 -0.00255 -0.00260 2.09331 A10 2.05814 -0.00001 0.00000 0.00195 0.00191 2.06005 A11 2.09943 -0.00060 0.00000 -0.01673 -0.01689 2.08254 A12 2.11292 0.00059 0.00000 0.01182 0.01183 2.12474 A13 2.11990 -0.00004 0.00000 -0.00132 -0.00141 2.11849 A14 2.04407 0.00003 0.00000 0.00020 0.00024 2.04431 A15 2.11912 0.00001 0.00000 0.00110 0.00114 2.12027 A16 2.10417 0.00003 0.00000 0.00078 0.00071 2.10488 A17 2.05603 -0.00002 0.00000 -0.00098 -0.00096 2.05507 A18 2.12296 0.00000 0.00000 0.00023 0.00026 2.12322 A19 2.16724 0.00018 0.00000 0.00442 0.00392 2.17115 A20 2.11818 0.00001 0.00000 -0.00386 -0.00383 2.11435 A21 1.58981 -0.00008 0.00000 0.00387 0.00358 1.59338 A22 1.95443 -0.00023 0.00000 -0.00847 -0.00835 1.94608 A23 1.41998 0.00033 0.00000 0.04005 0.04019 1.46017 A24 1.98731 -0.00006 0.00000 -0.01683 -0.01683 1.97048 A25 1.82659 0.00001 0.00000 0.06438 0.06462 1.89121 A26 2.03270 -0.00014 0.00000 -0.07205 -0.07126 1.96145 A27 1.28305 0.00016 0.00000 -0.00691 -0.00708 1.27597 A28 2.24567 0.00008 0.00000 -0.00072 -0.00071 2.24496 A29 1.88382 -0.00030 0.00000 -0.01770 -0.01738 1.86644 A30 1.95577 0.00021 0.00000 0.03006 0.02984 1.98561 A31 1.61081 -0.00014 0.00000 -0.01918 -0.01947 1.59134 A32 2.17721 -0.00009 0.00000 -0.02458 -0.02478 2.15243 A33 2.10282 0.00002 0.00000 0.01921 0.01927 2.12209 A34 1.45377 -0.00016 0.00000 -0.01081 -0.01124 1.44253 A35 1.96468 0.00021 0.00000 0.01462 0.01486 1.97955 A36 1.94994 0.00010 0.00000 0.00886 0.00895 1.95889 D1 0.03740 -0.00004 0.00000 -0.01527 -0.01523 0.02217 D2 -3.12741 0.00001 0.00000 -0.01094 -0.01095 -3.13836 D3 -3.10393 -0.00014 0.00000 -0.02251 -0.02247 -3.12640 D4 0.01445 -0.00008 0.00000 -0.01818 -0.01819 -0.00374 D5 -0.01724 0.00012 0.00000 0.01880 0.01884 0.00160 D6 3.11611 0.00012 0.00000 0.02270 0.02268 3.13879 D7 3.12410 0.00022 0.00000 0.02577 0.02581 -3.13328 D8 -0.02574 0.00021 0.00000 0.02967 0.02965 0.00391 D9 -0.01522 -0.00010 0.00000 -0.00731 -0.00738 -0.02261 D10 -2.98791 0.00008 0.00000 0.01192 0.01185 -2.97606 D11 -3.13455 -0.00015 0.00000 -0.01150 -0.01152 3.13712 D12 0.17595 0.00003 0.00000 0.00773 0.00772 0.18366 D13 -0.02551 0.00016 0.00000 0.02592 0.02602 0.00050 D14 -2.99836 0.00021 0.00000 0.04427 0.04425 -2.95411 D15 2.94920 -0.00007 0.00000 0.00714 0.00727 2.95647 D16 -0.02365 -0.00002 0.00000 0.02549 0.02550 0.00185 D17 2.19402 -0.00027 0.00000 -0.04551 -0.04541 2.14861 D18 -2.63306 -0.00056 0.00000 -0.07099 -0.07079 -2.70385 D19 0.13477 -0.00043 0.00000 -0.05695 -0.05685 0.07793 D20 -0.77512 -0.00005 0.00000 -0.02613 -0.02605 -0.80116 D21 0.68099 -0.00034 0.00000 -0.05162 -0.05142 0.62957 D22 -2.83436 -0.00021 0.00000 -0.03758 -0.03748 -2.87185 D23 0.04593 -0.00009 0.00000 -0.02327 -0.02328 0.02265 D24 -3.11058 -0.00012 0.00000 -0.02520 -0.02517 -3.13575 D25 3.01741 -0.00026 0.00000 -0.04467 -0.04491 2.97250 D26 -0.13910 -0.00029 0.00000 -0.04660 -0.04680 -0.18590 D27 -0.61324 -0.00020 0.00000 -0.04255 -0.04254 -0.65578 D28 2.86573 -0.00001 0.00000 -0.01104 -0.01105 2.85468 D29 0.78802 0.00012 0.00000 0.00823 0.00835 0.79637 D30 2.70246 -0.00009 0.00000 -0.02254 -0.02250 2.67996 D31 -0.10175 0.00011 0.00000 0.00897 0.00899 -0.09277 D32 -2.17946 0.00023 0.00000 0.02824 0.02839 -2.15107 D33 -0.02536 -0.00005 0.00000 0.00114 0.00109 -0.02427 D34 3.12480 -0.00005 0.00000 -0.00291 -0.00290 3.12190 D35 3.13180 -0.00002 0.00000 0.00317 0.00306 3.13487 D36 -0.00123 -0.00002 0.00000 -0.00088 -0.00092 -0.00215 D37 -2.69507 -0.00002 0.00000 0.01367 0.01370 -2.68138 D38 0.99827 0.00002 0.00000 0.02065 0.02059 1.01886 D39 -0.86690 -0.00031 0.00000 -0.02170 -0.02181 -0.88871 D40 -0.52340 0.00015 0.00000 0.01425 0.01452 -0.50888 D41 -3.11324 0.00019 0.00000 0.02122 0.02142 -3.09182 D42 1.30477 -0.00014 0.00000 -0.02112 -0.02099 1.28378 D43 1.40149 0.00003 0.00000 0.02160 0.02165 1.42314 D44 -1.18834 0.00007 0.00000 0.02858 0.02854 -1.15980 D45 -3.05352 -0.00026 0.00000 -0.01377 -0.01386 -3.06738 D46 0.85959 0.00027 0.00000 0.02608 0.02611 0.88570 D47 -1.31723 0.00034 0.00000 0.04828 0.04808 -1.26915 D48 3.03255 0.00029 0.00000 0.04254 0.04248 3.07502 D49 2.61295 0.00040 0.00000 0.09788 0.09788 2.71083 D50 0.43613 0.00046 0.00000 0.12008 0.11986 0.55598 D51 -1.49728 0.00041 0.00000 0.11434 0.11425 -1.38303 D52 -1.10267 0.00041 0.00000 0.11138 0.11172 -0.99095 D53 3.00369 0.00047 0.00000 0.13358 0.13369 3.13739 D54 1.07028 0.00042 0.00000 0.12784 0.12809 1.19837 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.216237 0.001800 NO RMS Displacement 0.047638 0.001200 NO Predicted change in Energy=-3.713379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306615 -2.876179 0.523484 2 6 0 0.221603 -3.534435 0.048587 3 6 0 -0.949131 -2.816249 -0.438719 4 6 0 -0.933083 -1.357844 -0.374524 5 6 0 0.252029 -0.709360 0.171939 6 6 0 1.322414 -1.429090 0.585721 7 1 0 2.189423 -3.408733 0.875780 8 1 0 0.192902 -4.622798 -0.001937 9 1 0 0.246025 0.379609 0.218159 10 1 0 2.217776 -0.947980 0.978147 11 6 0 -2.096141 -0.659048 -0.614399 12 1 0 -2.836405 -0.937166 -1.358117 13 1 0 -2.195383 0.380913 -0.324467 14 16 0 -3.329919 -2.127980 0.780715 15 8 0 -4.687498 -2.126975 0.344742 16 8 0 -2.823424 -2.165348 2.111447 17 6 0 -2.118857 -3.478133 -0.738832 18 1 0 -2.853736 -3.100946 -1.443415 19 1 0 -2.232842 -4.540265 -0.556632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355020 0.000000 3 C 2.453123 1.457352 0.000000 4 C 2.850966 2.499974 1.459905 0.000000 5 C 2.435332 2.827931 2.500934 1.457273 0.000000 6 C 1.448513 2.435729 2.851947 2.452431 1.354604 7 H 1.089531 2.138308 3.453905 3.939473 3.396396 8 H 2.137078 1.089913 2.181430 3.473699 3.917745 9 H 3.437765 3.917791 3.474679 2.181814 1.089966 10 H 2.180569 3.396842 3.940461 3.453349 2.138007 11 C 4.217723 3.752244 2.449492 1.377882 2.476845 12 H 4.946191 4.251592 2.817455 2.183360 3.454185 13 H 4.857124 4.616378 3.433372 2.149229 2.724874 14 S 4.703553 3.889400 2.762043 2.769929 3.900441 15 O 6.043397 5.115460 3.881276 3.899299 5.141831 16 O 4.481532 3.924536 3.231098 3.225756 3.916632 17 C 3.699952 2.470010 1.377105 2.456502 3.757221 18 H 4.607356 3.445532 2.172093 2.805323 4.239674 19 H 4.057535 2.720714 2.152684 3.442432 4.623985 6 7 8 9 10 6 C 0.000000 7 H 2.180557 0.000000 8 H 3.438155 2.496084 0.000000 9 H 2.136611 4.308225 5.007528 0.000000 10 H 1.089558 2.463045 4.308708 2.495572 0.000000 11 C 3.704021 5.305418 4.618023 2.694012 4.607555 12 H 4.616955 6.029750 4.959820 3.704041 5.568033 13 H 4.059489 5.918491 5.553833 2.500983 4.789440 14 S 4.708574 5.666789 4.387132 4.403617 5.675235 15 O 6.055094 7.015479 5.492507 5.535217 7.033778 16 O 4.478604 5.310510 4.427604 4.413939 5.308489 17 C 4.218455 4.601419 2.682816 4.625005 5.306230 18 H 4.934848 5.559393 3.698093 4.948092 6.018260 19 H 4.860476 4.784202 2.489726 5.563294 5.921829 11 12 13 14 15 11 C 0.000000 12 H 1.085568 0.000000 13 H 1.084172 1.793509 0.000000 14 S 2.371985 2.497238 2.967009 0.000000 15 O 3.128880 2.782430 3.598330 1.425866 0.000000 16 O 3.198143 3.680554 3.579324 1.424353 2.568558 17 C 2.821921 2.711993 3.881983 2.366137 3.098013 18 H 2.687765 2.165530 3.716022 2.473897 2.740221 19 H 3.884053 3.740186 4.926794 2.968365 3.558340 16 17 18 19 16 O 0.000000 17 C 3.216195 0.000000 18 H 3.676045 1.085705 0.000000 19 H 3.620451 1.083657 1.800981 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838829 -0.731373 0.458059 2 6 0 1.788386 -1.418275 -0.052639 3 6 0 0.650830 -0.731574 -0.651207 4 6 0 0.660110 0.728274 -0.660252 5 6 0 1.805770 1.409541 -0.071200 6 6 0 2.848010 0.717073 0.447621 7 1 0 3.697596 -1.240964 0.893849 8 1 0 1.764942 -2.507932 -0.049590 9 1 0 1.794864 2.499410 -0.080836 10 1 0 3.714919 1.221929 0.872742 11 6 0 -0.485954 1.408160 -1.010751 12 1 0 -1.175448 1.089054 -1.786140 13 1 0 -0.605772 2.460936 -0.781111 14 16 0 -1.805887 0.005434 0.373607 15 8 0 -3.132005 -0.022468 -0.149582 16 8 0 -1.387552 0.037962 1.734754 17 6 0 -0.495585 -1.413690 -0.993069 18 1 0 -1.183404 -1.076331 -1.762386 19 1 0 -0.619414 -2.465812 -0.764995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0002588 0.7035013 0.6575114 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 337.8093892399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 0.025385 -0.004375 0.001154 Ang= 2.96 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) = 0.409833065743E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-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 -0.000088865 0.000309538 0.000109839 2 6 0.000126524 0.000174770 -0.000463585 3 6 -0.001149974 -0.001932132 0.000117261 4 6 -0.003998418 0.000494753 -0.000316327 5 6 -0.001097474 0.000251053 -0.000608078 6 6 0.000304763 -0.000676094 0.000072055 7 1 0.000006389 -0.000013782 -0.000121132 8 1 0.000059289 0.000023694 0.000168959 9 1 -0.000040876 -0.000059851 0.000028666 10 1 -0.000031252 0.000019245 0.000002378 11 6 0.002862211 -0.000422935 0.000983492 12 1 0.000220446 -0.000742287 0.000491028 13 1 0.000340371 -0.000106369 0.000031300 14 16 0.000396676 0.000422685 -0.000510832 15 8 0.000461069 0.000229899 0.000095532 16 8 -0.000381141 -0.000183991 -0.000137050 17 6 0.002342311 0.002706218 0.000433606 18 1 -0.000510108 -0.000941553 -0.000535876 19 1 0.000178062 0.000447137 0.000158763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003998418 RMS 0.000937443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003784481 RMS 0.000535137 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 13 14 15 16 17 18 19 20 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 --- -0.05447 0.00500 0.00550 0.01103 0.01151 Eigenvalues --- 0.01259 0.01495 0.01588 0.02058 0.02139 Eigenvalues --- 0.02643 0.02719 0.02778 0.02938 0.03037 Eigenvalues --- 0.03476 0.03932 0.04128 0.04850 0.05347 Eigenvalues --- 0.05744 0.06595 0.06835 0.07894 0.09017 Eigenvalues --- 0.10836 0.10957 0.11009 0.11482 0.13433 Eigenvalues --- 0.14638 0.15471 0.15651 0.24850 0.24991 Eigenvalues --- 0.25136 0.26438 0.26551 0.26652 0.26856 Eigenvalues --- 0.27870 0.28306 0.40124 0.40393 0.42390 Eigenvalues --- 0.45564 0.49897 0.53262 0.53474 0.55968 Eigenvalues --- 0.70383 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 D21 1 0.68180 0.43407 0.22824 0.22337 -0.21491 D18 A27 A23 D20 A34 1 -0.17869 -0.15692 -0.13194 -0.11652 -0.09757 RFO step: Lambda0=7.867050954D-07 Lambda=-1.97110220D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01319293 RMS(Int)= 0.00012470 Iteration 2 RMS(Cart)= 0.00013092 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56062 -0.00019 0.00000 0.00010 0.00010 2.56071 R2 2.73729 -0.00041 0.00000 -0.00137 -0.00137 2.73592 R3 2.05891 -0.00003 0.00000 -0.00002 -0.00002 2.05890 R4 2.75400 -0.00012 0.00000 -0.00062 -0.00062 2.75338 R5 2.05964 -0.00003 0.00000 -0.00003 -0.00003 2.05961 R6 2.75882 -0.00016 0.00000 0.00031 0.00032 2.75914 R7 2.60235 -0.00266 0.00000 -0.00651 -0.00650 2.59585 R8 2.75385 -0.00086 0.00000 -0.00002 -0.00002 2.75383 R9 2.60382 -0.00378 0.00000 -0.00938 -0.00938 2.59444 R10 2.55983 0.00043 0.00000 0.00093 0.00092 2.56075 R11 2.05974 -0.00006 0.00000 -0.00014 -0.00014 2.05960 R12 2.05897 -0.00002 0.00000 -0.00007 -0.00007 2.05889 R13 2.05143 -0.00030 0.00000 0.00037 0.00037 2.05180 R14 2.04879 -0.00012 0.00000 -0.00047 -0.00047 2.04832 R15 4.48240 -0.00100 0.00000 0.00109 0.00109 4.48350 R16 2.69450 -0.00047 0.00000 -0.00071 -0.00071 2.69378 R17 2.69164 -0.00026 0.00000 -0.00087 -0.00087 2.69077 R18 4.47135 -0.00011 0.00000 0.00366 0.00365 4.47500 R19 2.05168 0.00037 0.00000 0.00033 0.00033 2.05201 R20 2.04782 -0.00043 0.00000 -0.00011 -0.00011 2.04771 A1 2.10494 -0.00007 0.00000 -0.00033 -0.00033 2.10461 A2 2.12314 0.00000 0.00000 -0.00039 -0.00039 2.12275 A3 2.05509 0.00007 0.00000 0.00073 0.00073 2.05582 A4 2.11887 -0.00008 0.00000 0.00039 0.00040 2.11927 A5 2.12050 -0.00008 0.00000 -0.00109 -0.00109 2.11941 A6 2.04367 0.00016 0.00000 0.00068 0.00068 2.04435 A7 2.05869 0.00016 0.00000 0.00059 0.00059 2.05927 A8 2.11574 0.00060 0.00000 0.00399 0.00398 2.11972 A9 2.09331 -0.00073 0.00000 -0.00338 -0.00339 2.08992 A10 2.06005 -0.00006 0.00000 -0.00143 -0.00144 2.05862 A11 2.08254 0.00122 0.00000 0.01060 0.01061 2.09315 A12 2.12474 -0.00113 0.00000 -0.00804 -0.00806 2.11668 A13 2.11849 0.00002 0.00000 0.00091 0.00092 2.11940 A14 2.04431 -0.00004 0.00000 0.00005 0.00005 2.04436 A15 2.12027 0.00001 0.00000 -0.00095 -0.00095 2.11931 A16 2.10488 0.00003 0.00000 -0.00020 -0.00021 2.10468 A17 2.05507 0.00002 0.00000 0.00072 0.00072 2.05579 A18 2.12322 -0.00005 0.00000 -0.00052 -0.00052 2.12270 A19 2.17115 -0.00047 0.00000 -0.00704 -0.00709 2.16406 A20 2.11435 0.00017 0.00000 0.00282 0.00281 2.11716 A21 1.59338 -0.00013 0.00000 -0.00023 -0.00028 1.59311 A22 1.94608 0.00035 0.00000 0.00751 0.00753 1.95361 A23 1.46017 -0.00026 0.00000 -0.01710 -0.01713 1.44304 A24 1.97048 0.00010 0.00000 0.00553 0.00552 1.97601 A25 1.89121 0.00004 0.00000 -0.01642 -0.01640 1.87481 A26 1.96145 0.00020 0.00000 0.01728 0.01734 1.97878 A27 1.27597 -0.00044 0.00000 0.00168 0.00165 1.27762 A28 2.24496 -0.00018 0.00000 0.00062 0.00062 2.24558 A29 1.86644 0.00029 0.00000 0.00476 0.00479 1.87123 A30 1.98561 -0.00001 0.00000 -0.00797 -0.00798 1.97763 A31 1.59134 0.00008 0.00000 0.00397 0.00396 1.59529 A32 2.15243 0.00044 0.00000 0.01159 0.01158 2.16401 A33 2.12209 -0.00018 0.00000 -0.00530 -0.00530 2.11679 A34 1.44253 0.00037 0.00000 0.00340 0.00335 1.44589 A35 1.97955 -0.00013 0.00000 -0.00479 -0.00478 1.97477 A36 1.95889 -0.00033 0.00000 -0.00618 -0.00618 1.95272 D1 0.02217 -0.00003 0.00000 0.00340 0.00340 0.02557 D2 -3.13836 0.00001 0.00000 0.00267 0.00266 -3.13570 D3 -3.12640 0.00004 0.00000 0.00608 0.00609 -3.12032 D4 -0.00374 0.00008 0.00000 0.00535 0.00535 0.00160 D5 0.00160 0.00000 0.00000 -0.00318 -0.00318 -0.00157 D6 3.13879 0.00004 0.00000 -0.00367 -0.00367 3.13512 D7 -3.13328 -0.00006 0.00000 -0.00576 -0.00575 -3.13904 D8 0.00391 -0.00003 0.00000 -0.00625 -0.00625 -0.00234 D9 -0.02261 0.00000 0.00000 -0.00039 -0.00040 -0.02300 D10 -2.97606 -0.00008 0.00000 -0.00723 -0.00726 -2.98332 D11 3.13712 -0.00004 0.00000 0.00033 0.00033 3.13745 D12 0.18366 -0.00012 0.00000 -0.00651 -0.00653 0.17714 D13 0.00050 0.00005 0.00000 -0.00281 -0.00280 -0.00230 D14 -2.95411 -0.00001 0.00000 -0.00849 -0.00850 -2.96262 D15 2.95647 0.00028 0.00000 0.00475 0.00475 2.96122 D16 0.00185 0.00022 0.00000 -0.00092 -0.00095 0.00090 D17 2.14861 -0.00001 0.00000 0.01298 0.01298 2.16159 D18 -2.70385 0.00045 0.00000 0.01884 0.01886 -2.68498 D19 0.07793 0.00016 0.00000 0.01794 0.01794 0.09587 D20 -0.80116 -0.00020 0.00000 0.00556 0.00556 -0.79560 D21 0.62957 0.00027 0.00000 0.01143 0.01145 0.64101 D22 -2.87185 -0.00003 0.00000 0.01052 0.01052 -2.86132 D23 0.02265 -0.00008 0.00000 0.00311 0.00310 0.02576 D24 -3.13575 -0.00009 0.00000 0.00387 0.00388 -3.13187 D25 2.97250 0.00025 0.00000 0.01105 0.01101 2.98351 D26 -0.18590 0.00025 0.00000 0.01181 0.01178 -0.17412 D27 -0.65578 0.00049 0.00000 0.01661 0.01659 -0.63919 D28 2.85468 0.00022 0.00000 0.00366 0.00366 2.85834 D29 0.79637 0.00012 0.00000 -0.00389 -0.00387 0.79250 D30 2.67996 0.00030 0.00000 0.00988 0.00987 2.68983 D31 -0.09277 0.00002 0.00000 -0.00307 -0.00306 -0.09583 D32 -2.15107 -0.00008 0.00000 -0.01061 -0.01059 -2.16167 D33 -0.02427 0.00005 0.00000 -0.00018 -0.00019 -0.02446 D34 3.12190 0.00002 0.00000 0.00032 0.00032 3.12223 D35 3.13487 0.00006 0.00000 -0.00099 -0.00101 3.13386 D36 -0.00215 0.00002 0.00000 -0.00048 -0.00049 -0.00264 D37 -2.68138 0.00026 0.00000 0.00003 0.00002 -2.68136 D38 1.01886 0.00025 0.00000 -0.00174 -0.00176 1.01710 D39 -0.88871 0.00044 0.00000 0.00951 0.00948 -0.87923 D40 -0.50888 -0.00018 0.00000 -0.00620 -0.00617 -0.51505 D41 -3.09182 -0.00019 0.00000 -0.00797 -0.00794 -3.09977 D42 1.28378 0.00000 0.00000 0.00328 0.00329 1.28708 D43 1.42314 0.00010 0.00000 -0.00482 -0.00482 1.41833 D44 -1.15980 0.00009 0.00000 -0.00659 -0.00659 -1.16639 D45 -3.06738 0.00028 0.00000 0.00466 0.00465 -3.06273 D46 0.88570 0.00008 0.00000 -0.00527 -0.00528 0.88042 D47 -1.26915 -0.00033 0.00000 -0.01621 -0.01623 -1.28538 D48 3.07502 -0.00012 0.00000 -0.01074 -0.01075 3.06427 D49 2.71083 -0.00004 0.00000 -0.02359 -0.02359 2.68724 D50 0.55598 -0.00045 0.00000 -0.03453 -0.03455 0.52144 D51 -1.38303 -0.00025 0.00000 -0.02906 -0.02907 -1.41210 D52 -0.99095 0.00002 0.00000 -0.02645 -0.02643 -1.01738 D53 3.13739 -0.00040 0.00000 -0.03739 -0.03738 3.10000 D54 1.19837 -0.00019 0.00000 -0.03192 -0.03190 1.16647 Item Value Threshold Converged? Maximum Force 0.003784 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.059904 0.001800 NO RMS Displacement 0.013192 0.001200 NO Predicted change in Energy=-9.918350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312609 -2.874256 0.515772 2 6 0 0.225616 -3.534936 0.048692 3 6 0 -0.949706 -2.819987 -0.431298 4 6 0 -0.937470 -1.361316 -0.368452 5 6 0 0.248733 -0.710929 0.173338 6 6 0 1.324083 -1.427962 0.580476 7 1 0 2.200701 -3.405069 0.857222 8 1 0 0.199969 -4.623399 -0.000966 9 1 0 0.239874 0.377808 0.222704 10 1 0 2.219379 -0.944001 0.969421 11 6 0 -2.090501 -0.655678 -0.608252 12 1 0 -2.834768 -0.941296 -1.345390 13 1 0 -2.183691 0.385374 -0.321169 14 16 0 -3.339406 -2.123013 0.776024 15 8 0 -4.689326 -2.095275 0.318897 16 8 0 -2.854179 -2.188085 2.113107 17 6 0 -2.116720 -3.479422 -0.731601 18 1 0 -2.853157 -3.116915 -1.442504 19 1 0 -2.229673 -4.539650 -0.538344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355071 0.000000 3 C 2.453152 1.457026 0.000000 4 C 2.851964 2.500281 1.460075 0.000000 5 C 2.434970 2.826851 2.499993 1.457264 0.000000 6 C 1.447786 2.434905 2.851585 2.453473 1.355092 7 H 1.089522 2.138117 3.453646 3.940472 3.396508 8 H 2.136466 1.089897 2.181567 3.474191 3.916655 9 H 3.436942 3.916637 3.474004 2.181778 1.089891 10 H 2.180348 3.396436 3.940106 3.453948 2.138110 11 C 4.215054 3.753146 2.452949 1.372920 2.466972 12 H 4.939737 4.246927 2.813983 2.174986 3.444936 13 H 4.852811 4.616318 3.436450 2.146213 2.713504 14 S 4.719464 3.902809 2.766598 2.767545 3.902814 15 O 6.055477 5.128576 3.882365 3.884272 5.130500 16 O 4.514913 3.944738 3.240419 3.242754 3.946233 17 C 3.698981 2.469509 1.373666 2.451302 3.752178 18 H 4.609483 3.446338 2.175736 2.811684 4.245166 19 H 4.053697 2.717076 2.146396 3.435179 4.616069 6 7 8 9 10 6 C 0.000000 7 H 2.180367 0.000000 8 H 3.436935 2.494743 0.000000 9 H 2.136426 4.307855 5.006365 0.000000 10 H 1.089519 2.463696 4.307858 2.494635 0.000000 11 C 3.697145 5.302941 4.621457 2.681273 4.598614 12 H 4.608888 6.023091 4.957317 3.694912 5.559025 13 H 4.050387 5.914301 5.556274 2.483852 4.777016 14 S 4.719053 5.687095 4.402593 4.401308 5.685733 15 O 6.055974 7.034048 5.513523 5.515651 7.034118 16 O 4.514933 5.348842 4.441609 4.441913 5.347594 17 C 4.215348 4.601088 2.685062 4.619789 5.303168 18 H 4.939063 5.559968 3.697175 4.955082 6.022421 19 H 4.854229 4.781536 2.489769 5.555110 5.915751 11 12 13 14 15 11 C 0.000000 12 H 1.085764 0.000000 13 H 1.083924 1.798050 0.000000 14 S 2.372564 2.480225 2.971787 0.000000 15 O 3.112224 2.746071 3.583506 1.425489 0.000000 16 O 3.215163 3.676420 3.605267 1.423892 2.568183 17 C 2.826558 2.708212 3.887106 2.368067 3.104467 18 H 2.708377 2.177863 3.737861 2.479142 2.741861 19 H 3.887093 3.737060 4.930025 2.966345 3.572076 16 17 18 19 16 O 0.000000 17 C 3.209948 0.000000 18 H 3.674928 1.085879 0.000000 19 H 3.598619 1.083600 1.797335 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851037 -0.725988 0.446529 2 6 0 1.800068 -1.414134 -0.061540 3 6 0 0.655286 -0.729153 -0.647373 4 6 0 0.656471 0.730921 -0.646628 5 6 0 1.801599 1.412714 -0.057171 6 6 0 2.851400 0.721795 0.449608 7 1 0 3.717398 -1.235069 0.867614 8 1 0 1.782884 -2.503886 -0.065926 9 1 0 1.784370 2.502467 -0.055337 10 1 0 3.717033 1.228616 0.874889 11 6 0 -0.481736 1.416996 -0.991151 12 1 0 -1.174829 1.094643 -1.762250 13 1 0 -0.598437 2.468599 -0.755769 14 16 0 -1.811546 0.000575 0.370617 15 8 0 -3.128790 -0.001355 -0.174254 16 8 0 -1.414517 -0.003835 1.738030 17 6 0 -0.486447 -1.409556 -0.994441 18 1 0 -1.176515 -1.083215 -1.766737 19 1 0 -0.606774 -2.461413 -0.763554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050823 0.7013655 0.6549162 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 337.7397517119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004847 0.001214 -0.000878 Ang= -0.58 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) = 0.400713479388E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 -0.000212684 -0.000328303 -0.000124125 2 6 0.000426609 -0.000061719 0.000091171 3 6 0.000005852 0.000060004 -0.000107230 4 6 0.000803709 0.000000795 0.000464572 5 6 0.000602979 -0.000065856 0.000298624 6 6 -0.000248759 0.000390204 -0.000073176 7 1 -0.000008171 -0.000011727 0.000018926 8 1 -0.000025351 -0.000010601 0.000080314 9 1 0.000034624 0.000010459 -0.000016489 10 1 0.000009620 0.000009348 -0.000024014 11 6 -0.000771827 0.000241665 -0.000466946 12 1 -0.000241157 0.000217830 -0.000031000 13 1 0.000038831 0.000012987 -0.000150213 14 16 -0.000098227 -0.000090917 0.000482271 15 8 -0.000006005 0.000056858 -0.000075962 16 8 -0.000094367 0.000026570 0.000057446 17 6 -0.000041978 -0.000148251 -0.000363424 18 1 -0.000197490 -0.000145684 -0.000014393 19 1 0.000023792 -0.000163663 -0.000046350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803709 RMS 0.000245925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080771 RMS 0.000157109 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 13 15 16 17 18 19 20 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 --- -0.05440 0.00226 0.00632 0.01007 0.01096 Eigenvalues --- 0.01243 0.01442 0.01609 0.02018 0.02111 Eigenvalues --- 0.02571 0.02714 0.02778 0.02857 0.03036 Eigenvalues --- 0.03473 0.03968 0.04178 0.04841 0.05354 Eigenvalues --- 0.05672 0.06603 0.06836 0.07910 0.09024 Eigenvalues --- 0.10839 0.10961 0.11009 0.11615 0.13404 Eigenvalues --- 0.14664 0.15474 0.15657 0.24851 0.24992 Eigenvalues --- 0.25206 0.26438 0.26548 0.26657 0.26845 Eigenvalues --- 0.27871 0.28306 0.40362 0.40393 0.42390 Eigenvalues --- 0.45684 0.50320 0.53326 0.53497 0.56087 Eigenvalues --- 0.70433 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D30 D21 1 0.68029 0.43971 0.22438 0.22341 -0.21338 D18 A27 A23 D20 A34 1 -0.17002 -0.15601 -0.13667 -0.11492 -0.09638 RFO step: Lambda0=2.185848620D-06 Lambda=-2.15308454D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00734596 RMS(Int)= 0.00004075 Iteration 2 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56071 -0.00023 0.00000 -0.00122 -0.00122 2.55949 R2 2.73592 0.00028 0.00000 0.00101 0.00101 2.73693 R3 2.05890 0.00000 0.00000 0.00006 0.00006 2.05896 R4 2.75338 0.00025 0.00000 0.00105 0.00105 2.75443 R5 2.05961 0.00001 0.00000 0.00002 0.00002 2.05963 R6 2.75914 0.00030 0.00000 -0.00119 -0.00119 2.75795 R7 2.59585 0.00042 0.00000 0.00299 0.00299 2.59884 R8 2.75383 0.00040 0.00000 0.00086 0.00086 2.75469 R9 2.59444 0.00108 0.00000 0.00426 0.00426 2.59870 R10 2.56075 -0.00030 0.00000 -0.00143 -0.00143 2.55933 R11 2.05960 0.00001 0.00000 0.00003 0.00003 2.05963 R12 2.05889 0.00000 0.00000 0.00005 0.00005 2.05895 R13 2.05180 0.00013 0.00000 0.00040 0.00040 2.05219 R14 2.04832 -0.00003 0.00000 -0.00023 -0.00023 2.04809 R15 4.48350 0.00033 0.00000 -0.00049 -0.00048 4.48301 R16 2.69378 0.00003 0.00000 0.00045 0.00045 2.69423 R17 2.69077 0.00002 0.00000 -0.00006 -0.00006 2.69071 R18 4.47500 0.00035 0.00000 -0.00866 -0.00866 4.46634 R19 2.05201 0.00009 0.00000 0.00007 0.00007 2.05208 R20 2.04771 0.00015 0.00000 0.00167 0.00167 2.04937 A1 2.10461 0.00009 0.00000 0.00020 0.00020 2.10481 A2 2.12275 -0.00005 0.00000 0.00028 0.00028 2.12302 A3 2.05582 -0.00003 0.00000 -0.00048 -0.00048 2.05534 A4 2.11927 0.00000 0.00000 -0.00023 -0.00023 2.11904 A5 2.11941 -0.00001 0.00000 0.00034 0.00034 2.11975 A6 2.04435 0.00001 0.00000 -0.00009 -0.00009 2.04427 A7 2.05927 -0.00007 0.00000 -0.00025 -0.00025 2.05902 A8 2.11972 -0.00009 0.00000 -0.00295 -0.00294 2.11677 A9 2.08992 0.00016 0.00000 0.00312 0.00312 2.09304 A10 2.05862 -0.00005 0.00000 0.00050 0.00050 2.05911 A11 2.09315 -0.00030 0.00000 -0.00329 -0.00330 2.08985 A12 2.11668 0.00035 0.00000 0.00326 0.00327 2.11995 A13 2.11940 -0.00003 0.00000 -0.00044 -0.00045 2.11895 A14 2.04436 0.00004 0.00000 -0.00009 -0.00009 2.04427 A15 2.11931 -0.00001 0.00000 0.00052 0.00052 2.11983 A16 2.10468 0.00006 0.00000 0.00010 0.00009 2.10477 A17 2.05579 -0.00002 0.00000 -0.00045 -0.00045 2.05534 A18 2.12270 -0.00004 0.00000 0.00035 0.00036 2.12306 A19 2.16406 0.00018 0.00000 0.00513 0.00512 2.16918 A20 2.11716 -0.00007 0.00000 -0.00190 -0.00190 2.11526 A21 1.59311 -0.00005 0.00000 -0.00013 -0.00013 1.59298 A22 1.95361 -0.00012 0.00000 -0.00425 -0.00425 1.94936 A23 1.44304 0.00006 0.00000 0.00092 0.00092 1.44396 A24 1.97601 0.00008 0.00000 0.00378 0.00378 1.97979 A25 1.87481 -0.00010 0.00000 -0.01344 -0.01343 1.86138 A26 1.97878 0.00004 0.00000 0.01373 0.01374 1.99253 A27 1.27762 0.00009 0.00000 0.00209 0.00208 1.27970 A28 2.24558 0.00000 0.00000 -0.00133 -0.00132 2.24426 A29 1.87123 -0.00007 0.00000 0.00125 0.00126 1.87249 A30 1.97763 0.00007 0.00000 -0.00098 -0.00101 1.97662 A31 1.59529 -0.00005 0.00000 0.00163 0.00162 1.59691 A32 2.16401 0.00013 0.00000 0.00522 0.00522 2.16923 A33 2.11679 -0.00005 0.00000 -0.00377 -0.00377 2.11302 A34 1.44589 0.00001 0.00000 0.00423 0.00421 1.45010 A35 1.97477 0.00008 0.00000 0.00044 0.00045 1.97521 A36 1.95272 -0.00008 0.00000 -0.00303 -0.00303 1.94968 D1 0.02557 0.00000 0.00000 0.00321 0.00321 0.02878 D2 -3.13570 0.00002 0.00000 0.00489 0.00489 -3.13081 D3 -3.12032 -0.00001 0.00000 0.00316 0.00316 -3.11716 D4 0.00160 0.00002 0.00000 0.00484 0.00484 0.00644 D5 -0.00157 0.00002 0.00000 -0.00162 -0.00162 -0.00319 D6 3.13512 0.00002 0.00000 -0.00199 -0.00199 3.13313 D7 -3.13904 0.00003 0.00000 -0.00157 -0.00157 -3.14061 D8 -0.00234 0.00002 0.00000 -0.00194 -0.00194 -0.00429 D9 -0.02300 -0.00002 0.00000 -0.00086 -0.00086 -0.02387 D10 -2.98332 -0.00004 0.00000 -0.00073 -0.00073 -2.98405 D11 3.13745 -0.00005 0.00000 -0.00248 -0.00248 3.13497 D12 0.17714 -0.00006 0.00000 -0.00235 -0.00235 0.17479 D13 -0.00230 0.00004 0.00000 -0.00292 -0.00292 -0.00521 D14 -2.96262 -0.00004 0.00000 -0.00616 -0.00616 -2.96878 D15 2.96122 0.00002 0.00000 -0.00369 -0.00369 2.95753 D16 0.00090 -0.00006 0.00000 -0.00693 -0.00693 -0.00603 D17 2.16159 0.00001 0.00000 0.00479 0.00480 2.16639 D18 -2.68498 -0.00002 0.00000 0.01066 0.01066 -2.67432 D19 0.09587 -0.00004 0.00000 0.00445 0.00446 0.10032 D20 -0.79560 0.00002 0.00000 0.00528 0.00529 -0.79031 D21 0.64101 -0.00001 0.00000 0.01114 0.01115 0.65216 D22 -2.86132 -0.00003 0.00000 0.00494 0.00495 -2.85638 D23 0.02576 -0.00002 0.00000 0.00455 0.00455 0.03031 D24 -3.13187 -0.00003 0.00000 0.00351 0.00351 -3.12837 D25 2.98351 -0.00001 0.00000 0.00713 0.00713 2.99064 D26 -0.17412 -0.00002 0.00000 0.00608 0.00609 -0.16804 D27 -0.63919 0.00003 0.00000 0.00079 0.00079 -0.63839 D28 2.85834 0.00010 0.00000 0.00531 0.00531 2.86364 D29 0.79250 0.00006 0.00000 0.00145 0.00145 0.79395 D30 2.68983 -0.00001 0.00000 -0.00224 -0.00224 2.68759 D31 -0.09583 0.00006 0.00000 0.00228 0.00228 -0.09355 D32 -2.16167 0.00002 0.00000 -0.00158 -0.00158 -2.16325 D33 -0.02446 -0.00001 0.00000 -0.00235 -0.00235 -0.02681 D34 3.12223 -0.00001 0.00000 -0.00196 -0.00196 3.12027 D35 3.13386 0.00000 0.00000 -0.00126 -0.00125 3.13261 D36 -0.00264 0.00000 0.00000 -0.00087 -0.00087 -0.00351 D37 -2.68136 -0.00010 0.00000 -0.00585 -0.00585 -2.68721 D38 1.01710 -0.00003 0.00000 -0.00352 -0.00351 1.01360 D39 -0.87923 -0.00013 0.00000 -0.00081 -0.00082 -0.88005 D40 -0.51505 0.00009 0.00000 -0.00071 -0.00071 -0.51576 D41 -3.09977 0.00016 0.00000 0.00162 0.00163 -3.09814 D42 1.28708 0.00006 0.00000 0.00433 0.00432 1.29140 D43 1.41833 -0.00002 0.00000 -0.00486 -0.00486 1.41347 D44 -1.16639 0.00005 0.00000 -0.00253 -0.00252 -1.16891 D45 -3.06273 -0.00005 0.00000 0.00018 0.00017 -3.06256 D46 0.88042 0.00010 0.00000 -0.00339 -0.00338 0.87704 D47 -1.28538 -0.00004 0.00000 -0.00821 -0.00821 -1.29358 D48 3.06427 0.00004 0.00000 -0.00665 -0.00665 3.05762 D49 2.68724 0.00002 0.00000 -0.01759 -0.01758 2.66966 D50 0.52144 -0.00011 0.00000 -0.02241 -0.02241 0.49903 D51 -1.41210 -0.00003 0.00000 -0.02085 -0.02085 -1.43295 D52 -1.01738 0.00003 0.00000 -0.01942 -0.01942 -1.03680 D53 3.10000 -0.00011 0.00000 -0.02424 -0.02425 3.07576 D54 1.16647 -0.00003 0.00000 -0.02269 -0.02269 1.14378 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.030673 0.001800 NO RMS Displacement 0.007343 0.001200 NO Predicted change in Energy=-9.716728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315463 -2.874083 0.510476 2 6 0 0.226963 -3.533769 0.047388 3 6 0 -0.949846 -2.817519 -0.428684 4 6 0 -0.936262 -1.359542 -0.364663 5 6 0 0.250670 -0.709846 0.177581 6 6 0 1.326878 -1.427426 0.578936 7 1 0 2.205637 -3.405101 0.846236 8 1 0 0.199517 -4.622264 -0.000838 9 1 0 0.240896 0.378722 0.230718 10 1 0 2.223494 -0.944739 0.966500 11 6 0 -2.091911 -0.655211 -0.608578 12 1 0 -2.836718 -0.938397 -1.346419 13 1 0 -2.184580 0.386838 -0.325420 14 16 0 -3.341124 -2.123287 0.774198 15 8 0 -4.686769 -2.080200 0.305074 16 8 0 -2.870411 -2.202112 2.115691 17 6 0 -2.117801 -3.480318 -0.725134 18 1 0 -2.856216 -3.128885 -1.439590 19 1 0 -2.225510 -4.540867 -0.525796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354426 0.000000 3 C 2.452926 1.457579 0.000000 4 C 2.851311 2.500028 1.459445 0.000000 5 C 2.434857 2.827021 2.500215 1.457717 0.000000 6 C 1.448321 2.434961 2.851513 2.452915 1.354338 7 H 1.089552 2.137725 3.453657 3.939812 3.396085 8 H 2.136098 1.089909 2.182016 3.473862 3.916818 9 H 3.437106 3.916808 3.473994 2.182142 1.089908 10 H 2.180561 3.396171 3.940042 3.453710 2.137663 11 C 4.217331 3.754139 2.451989 1.375173 2.471582 12 H 4.943233 4.250270 2.816668 2.180124 3.450619 13 H 4.856195 4.617973 3.435568 2.147016 2.717750 14 S 4.724092 3.904991 2.765338 2.768334 3.905732 15 O 6.057990 5.130695 3.879000 3.877396 5.125663 16 O 4.533189 3.955364 3.246712 3.256227 3.965384 17 C 3.698859 2.469325 1.375248 2.454316 3.755005 18 H 4.612005 3.446886 2.180166 2.823519 4.256727 19 H 4.048521 2.712455 2.146318 3.436416 4.615509 6 7 8 9 10 6 C 0.000000 7 H 2.180565 0.000000 8 H 3.437160 2.494703 0.000000 9 H 2.136067 4.307712 5.006515 0.000000 10 H 1.089547 2.463364 4.307716 2.494718 0.000000 11 C 3.700625 5.305403 4.621417 2.686155 4.602979 12 H 4.613206 6.026418 4.959858 3.700524 5.563756 13 H 4.054596 5.918241 5.557011 2.488431 4.782600 14 S 4.723620 5.693399 4.402466 4.402986 5.691302 15 O 6.055169 7.039424 5.516472 5.507605 7.034095 16 O 4.536406 5.368888 4.445367 4.460276 5.371172 17 C 4.216726 4.600759 2.683022 4.622694 5.304492 18 H 4.946481 5.560904 3.692924 4.968434 6.030192 19 H 4.851124 4.775720 2.482531 5.554983 5.912083 11 12 13 14 15 11 C 0.000000 12 H 1.085974 0.000000 13 H 1.083805 1.795542 0.000000 14 S 2.372309 2.481009 2.974471 0.000000 15 O 3.098167 2.730171 3.569979 1.425727 0.000000 16 O 3.228096 3.685691 3.623817 1.423863 2.567558 17 C 2.827629 2.713706 3.888332 2.363483 3.101816 18 H 2.719154 2.192555 3.748703 2.479359 2.737612 19 H 3.888833 3.744968 4.931947 2.962984 3.578131 16 17 18 19 16 O 0.000000 17 C 3.204765 0.000000 18 H 3.674116 1.085914 0.000000 19 H 3.586519 1.084482 1.796247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855660 -0.727614 0.436821 2 6 0 1.803148 -1.411996 -0.071420 3 6 0 0.656078 -0.722536 -0.648840 4 6 0 0.657743 0.736865 -0.637624 5 6 0 1.803372 1.414890 -0.043691 6 6 0 2.854932 0.720619 0.452738 7 1 0 3.724869 -1.239258 0.848915 8 1 0 1.784666 -2.501703 -0.081346 9 1 0 1.784395 2.504562 -0.031287 10 1 0 3.721827 1.223912 0.879707 11 6 0 -0.483274 1.422998 -0.981721 12 1 0 -1.176922 1.107526 -1.755459 13 1 0 -0.599708 2.473892 -0.743610 14 16 0 -1.812125 -0.003485 0.370000 15 8 0 -3.124560 0.012231 -0.186744 16 8 0 -1.429393 -0.029979 1.741204 17 6 0 -0.486558 -1.404593 -0.995950 18 1 0 -1.178710 -1.084984 -1.769244 19 1 0 -0.601408 -2.458007 -0.765235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058609 0.7003452 0.6537857 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 337.6499785352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003879 0.000469 -0.000114 Ang= -0.45 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) = 0.401361996995E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000487810 0.000430434 0.000156762 2 6 -0.000600010 -0.000143845 -0.000150385 3 6 -0.000261207 -0.000489473 -0.000048876 4 6 -0.001036949 0.000360848 -0.000347142 5 6 -0.000864721 0.000275526 -0.000363530 6 6 0.000475984 -0.000504208 0.000163923 7 1 -0.000027324 -0.000003215 0.000073876 8 1 0.000023444 -0.000007003 -0.000030490 9 1 -0.000004925 0.000000642 -0.000041727 10 1 0.000007826 0.000003267 -0.000005028 11 6 0.000833353 -0.000479334 0.000521932 12 1 0.000234220 -0.000128284 0.000062735 13 1 0.000041030 0.000041973 0.000089505 14 16 0.000203926 0.000062289 -0.000340070 15 8 -0.000059214 -0.000094841 0.000040258 16 8 0.000043415 0.000127669 0.000007666 17 6 0.000322391 0.000198649 0.000215010 18 1 0.000139997 0.000213807 0.000103509 19 1 0.000040954 0.000135099 -0.000107930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036949 RMS 0.000317182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304899 RMS 0.000185745 Search for a saddle point. Step number 25 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 15 16 17 19 20 22 23 24 25 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 0 Eigenvalues --- -0.05180 0.00295 0.00582 0.00759 0.01107 Eigenvalues --- 0.01236 0.01409 0.01590 0.02030 0.02113 Eigenvalues --- 0.02527 0.02736 0.02778 0.02885 0.03037 Eigenvalues --- 0.03494 0.03878 0.04179 0.04781 0.05279 Eigenvalues --- 0.05658 0.06584 0.06823 0.07872 0.09072 Eigenvalues --- 0.10841 0.10965 0.11009 0.11780 0.13418 Eigenvalues --- 0.14673 0.15475 0.15657 0.24851 0.24996 Eigenvalues --- 0.25345 0.26440 0.26553 0.26664 0.26851 Eigenvalues --- 0.27872 0.28306 0.40393 0.40414 0.42393 Eigenvalues --- 0.45921 0.50511 0.53350 0.53526 0.56217 Eigenvalues --- 0.70449 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D30 D27 1 0.66762 0.44552 -0.23389 0.22193 0.21978 D18 A27 A23 D20 A34 1 -0.18687 -0.15928 -0.13211 -0.12801 -0.09899 RFO step: Lambda0=6.699021833D-07 Lambda=-2.35682674D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597086 RMS(Int)= 0.00002479 Iteration 2 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55949 0.00054 0.00000 0.00076 0.00076 2.56026 R2 2.73693 -0.00020 0.00000 -0.00061 -0.00061 2.73632 R3 2.05896 0.00000 0.00000 -0.00003 -0.00003 2.05893 R4 2.75443 -0.00014 0.00000 -0.00063 -0.00063 2.75380 R5 2.05963 0.00001 0.00000 -0.00003 -0.00003 2.05960 R6 2.75795 0.00000 0.00000 0.00070 0.00070 2.75865 R7 2.59884 -0.00068 0.00000 -0.00188 -0.00188 2.59696 R8 2.75469 -0.00040 0.00000 -0.00067 -0.00067 2.75401 R9 2.59870 -0.00130 0.00000 -0.00171 -0.00172 2.59698 R10 2.55933 0.00061 0.00000 0.00090 0.00090 2.56023 R11 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05960 R12 2.05895 0.00001 0.00000 -0.00002 -0.00002 2.05892 R13 2.05219 -0.00017 0.00000 -0.00019 -0.00019 2.05200 R14 2.04809 0.00006 0.00000 0.00025 0.00025 2.04834 R15 4.48301 -0.00034 0.00000 -0.00425 -0.00425 4.47876 R16 2.69423 0.00004 0.00000 -0.00018 -0.00018 2.69406 R17 2.69071 0.00001 0.00000 0.00007 0.00007 2.69078 R18 4.46634 -0.00016 0.00000 0.00788 0.00788 4.47422 R19 2.05208 -0.00009 0.00000 0.00001 0.00001 2.05209 R20 2.04937 -0.00016 0.00000 -0.00105 -0.00105 2.04832 A1 2.10481 -0.00008 0.00000 -0.00005 -0.00005 2.10476 A2 2.12302 0.00004 0.00000 -0.00024 -0.00024 2.12278 A3 2.05534 0.00004 0.00000 0.00029 0.00029 2.05563 A4 2.11904 -0.00002 0.00000 0.00002 0.00002 2.11906 A5 2.11975 0.00000 0.00000 -0.00020 -0.00020 2.11955 A6 2.04427 0.00002 0.00000 0.00018 0.00018 2.04444 A7 2.05902 0.00006 0.00000 0.00013 0.00012 2.05915 A8 2.11677 0.00011 0.00000 0.00180 0.00180 2.11857 A9 2.09304 -0.00017 0.00000 -0.00195 -0.00195 2.09108 A10 2.05911 0.00009 0.00000 -0.00011 -0.00011 2.05900 A11 2.08985 0.00030 0.00000 0.00131 0.00131 2.09116 A12 2.11995 -0.00039 0.00000 -0.00140 -0.00140 2.11855 A13 2.11895 0.00001 0.00000 0.00012 0.00012 2.11907 A14 2.04427 -0.00002 0.00000 0.00019 0.00020 2.04446 A15 2.11983 0.00002 0.00000 -0.00031 -0.00031 2.11952 A16 2.10477 -0.00005 0.00000 -0.00001 -0.00001 2.10476 A17 2.05534 0.00002 0.00000 0.00028 0.00028 2.05563 A18 2.12306 0.00002 0.00000 -0.00028 -0.00027 2.12278 A19 2.16918 -0.00016 0.00000 -0.00238 -0.00238 2.16680 A20 2.11526 0.00005 0.00000 0.00034 0.00034 2.11560 A21 1.59298 0.00003 0.00000 0.00075 0.00074 1.59372 A22 1.94936 0.00010 0.00000 0.00189 0.00189 1.95125 A23 1.44396 -0.00002 0.00000 0.00142 0.00143 1.44539 A24 1.97979 -0.00003 0.00000 -0.00239 -0.00239 1.97740 A25 1.86138 0.00009 0.00000 0.00927 0.00927 1.87065 A26 1.99253 -0.00005 0.00000 -0.00997 -0.00995 1.98258 A27 1.27970 -0.00011 0.00000 -0.00131 -0.00131 1.27839 A28 2.24426 -0.00003 0.00000 0.00034 0.00034 2.24460 A29 1.87249 0.00003 0.00000 -0.00299 -0.00298 1.86951 A30 1.97662 0.00004 0.00000 0.00403 0.00402 1.98064 A31 1.59691 0.00000 0.00000 -0.00232 -0.00233 1.59458 A32 2.16923 -0.00009 0.00000 -0.00319 -0.00320 2.16603 A33 2.11302 0.00001 0.00000 0.00285 0.00285 2.11587 A34 1.45010 -0.00004 0.00000 -0.00337 -0.00338 1.44672 A35 1.97521 0.00002 0.00000 0.00130 0.00131 1.97652 A36 1.94968 0.00008 0.00000 0.00154 0.00154 1.95122 D1 0.02878 -0.00003 0.00000 -0.00234 -0.00234 0.02644 D2 -3.13081 -0.00002 0.00000 -0.00252 -0.00252 -3.13333 D3 -3.11716 -0.00004 0.00000 -0.00283 -0.00283 -3.11998 D4 0.00644 -0.00003 0.00000 -0.00301 -0.00301 0.00343 D5 -0.00319 0.00002 0.00000 0.00257 0.00257 -0.00062 D6 3.13313 0.00002 0.00000 0.00294 0.00294 3.13606 D7 -3.14061 0.00003 0.00000 0.00304 0.00304 -3.13757 D8 -0.00429 0.00003 0.00000 0.00340 0.00340 -0.00088 D9 -0.02387 0.00000 0.00000 -0.00138 -0.00138 -0.02525 D10 -2.98405 0.00002 0.00000 -0.00098 -0.00098 -2.98504 D11 3.13497 -0.00001 0.00000 -0.00120 -0.00121 3.13377 D12 0.17479 0.00002 0.00000 -0.00081 -0.00081 0.17398 D13 -0.00521 0.00003 0.00000 0.00477 0.00478 -0.00044 D14 -2.96878 0.00005 0.00000 0.00617 0.00617 -2.96260 D15 2.95753 0.00004 0.00000 0.00478 0.00478 2.96231 D16 -0.00603 0.00006 0.00000 0.00618 0.00618 0.00015 D17 2.16639 -0.00004 0.00000 -0.00434 -0.00433 2.16205 D18 -2.67432 -0.00008 0.00000 -0.00981 -0.00981 -2.68413 D19 0.10032 -0.00007 0.00000 -0.00531 -0.00531 0.09501 D20 -0.79031 -0.00004 0.00000 -0.00416 -0.00415 -0.79446 D21 0.65216 -0.00008 0.00000 -0.00963 -0.00962 0.64254 D22 -2.85638 -0.00007 0.00000 -0.00513 -0.00513 -2.86150 D23 0.03031 -0.00004 0.00000 -0.00470 -0.00470 0.02561 D24 -3.12837 -0.00004 0.00000 -0.00438 -0.00438 -3.13274 D25 2.99064 0.00001 0.00000 -0.00583 -0.00583 2.98481 D26 -0.16804 0.00001 0.00000 -0.00550 -0.00551 -0.17354 D27 -0.63839 0.00000 0.00000 -0.00313 -0.00313 -0.64153 D28 2.86364 0.00000 0.00000 -0.00300 -0.00300 2.86064 D29 0.79395 0.00000 0.00000 -0.00073 -0.00073 0.79322 D30 2.68759 -0.00003 0.00000 -0.00183 -0.00183 2.68576 D31 -0.09355 -0.00002 0.00000 -0.00170 -0.00170 -0.09525 D32 -2.16325 -0.00002 0.00000 0.00057 0.00057 -2.16267 D33 -0.02681 0.00002 0.00000 0.00106 0.00106 -0.02574 D34 3.12027 0.00002 0.00000 0.00068 0.00068 3.12095 D35 3.13261 0.00002 0.00000 0.00072 0.00072 3.13333 D36 -0.00351 0.00002 0.00000 0.00034 0.00034 -0.00317 D37 -2.68721 0.00011 0.00000 0.00559 0.00559 -2.68161 D38 1.01360 0.00010 0.00000 0.00552 0.00553 1.01912 D39 -0.88005 0.00009 0.00000 -0.00011 -0.00011 -0.88016 D40 -0.51576 -0.00005 0.00000 0.00300 0.00300 -0.51275 D41 -3.09814 -0.00006 0.00000 0.00293 0.00294 -3.09520 D42 1.29140 -0.00007 0.00000 -0.00270 -0.00270 1.28870 D43 1.41347 0.00004 0.00000 0.00559 0.00559 1.41906 D44 -1.16891 0.00004 0.00000 0.00552 0.00552 -1.16339 D45 -3.06256 0.00003 0.00000 -0.00011 -0.00011 -3.06267 D46 0.87704 -0.00004 0.00000 0.00322 0.00322 0.88026 D47 -1.29358 0.00005 0.00000 0.00596 0.00596 -1.28763 D48 3.05762 -0.00003 0.00000 0.00564 0.00564 3.06326 D49 2.66966 0.00002 0.00000 0.01355 0.01355 2.68321 D50 0.49903 0.00011 0.00000 0.01629 0.01629 0.51532 D51 -1.43295 0.00003 0.00000 0.01597 0.01597 -1.41698 D52 -1.03680 0.00005 0.00000 0.01531 0.01532 -1.02148 D53 3.07576 0.00014 0.00000 0.01806 0.01806 3.09382 D54 1.14378 0.00007 0.00000 0.01773 0.01774 1.16152 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.024600 0.001800 NO RMS Displacement 0.005973 0.001200 NO Predicted change in Energy=-1.148133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313210 -2.874363 0.514725 2 6 0 0.225683 -3.534690 0.049090 3 6 0 -0.949562 -2.819089 -0.430787 4 6 0 -0.937081 -1.360743 -0.366490 5 6 0 0.249814 -0.710486 0.174204 6 6 0 1.325423 -1.427848 0.579149 7 1 0 2.201351 -3.405366 0.855801 8 1 0 0.198656 -4.623219 0.001707 9 1 0 0.241197 0.378243 0.223795 10 1 0 2.221808 -0.944347 0.966197 11 6 0 -2.092360 -0.656301 -0.606690 12 1 0 -2.836491 -0.939323 -1.345126 13 1 0 -2.185170 0.385007 -0.320369 14 16 0 -3.338926 -2.123260 0.775802 15 8 0 -4.687348 -2.092990 0.313988 16 8 0 -2.859732 -2.189094 2.115031 17 6 0 -2.116521 -3.479721 -0.731355 18 1 0 -2.854154 -3.119833 -1.442411 19 1 0 -2.227428 -4.540584 -0.538583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354829 0.000000 3 C 2.452995 1.457247 0.000000 4 C 2.851560 2.500155 1.459816 0.000000 5 C 2.434980 2.827077 2.500144 1.457362 0.000000 6 C 1.448000 2.434990 2.851505 2.453092 1.354815 7 H 1.089538 2.137936 3.453590 3.940080 3.396388 8 H 2.136332 1.089895 2.181821 3.474078 3.916868 9 H 3.437048 3.916862 3.474092 2.181937 1.089892 10 H 2.180445 3.396392 3.940027 3.453697 2.137921 11 C 4.216073 3.753464 2.452464 1.374265 2.469516 12 H 4.942008 4.249315 2.816032 2.177862 3.447609 13 H 4.853817 4.616573 3.435863 2.146508 2.715484 14 S 4.719606 3.902138 2.765699 2.766789 3.903448 15 O 6.054547 5.127041 3.879814 3.881204 5.128979 16 O 4.521506 3.949497 3.244507 3.246644 3.952514 17 C 3.698950 2.469420 1.374252 2.452401 3.753430 18 H 4.610592 3.447039 2.177453 2.815523 4.248883 19 H 4.052390 2.715683 2.146650 3.435986 4.616757 6 7 8 9 10 6 C 0.000000 7 H 2.180450 0.000000 8 H 3.437068 2.494680 0.000000 9 H 2.136303 4.307822 5.006572 0.000000 10 H 1.089535 2.463579 4.307840 2.494640 0.000000 11 C 3.699019 5.303979 4.621184 2.684301 4.600977 12 H 4.611185 6.025388 4.959553 3.697250 5.561352 13 H 4.052141 5.915393 5.555961 2.486648 4.779529 14 S 4.720002 5.687255 4.400399 4.402216 5.687517 15 O 6.055258 7.033497 5.511136 5.514135 7.034288 16 O 4.522605 5.355328 4.443517 4.447894 5.356423 17 C 4.215991 4.600936 2.684216 4.621150 5.303858 18 H 4.941496 5.560705 3.696660 4.959231 6.024909 19 H 4.853988 4.779865 2.486891 5.556095 5.915487 11 12 13 14 15 11 C 0.000000 12 H 1.085874 0.000000 13 H 1.083936 1.796719 0.000000 14 S 2.370059 2.480420 2.970547 0.000000 15 O 3.105751 2.740307 3.578236 1.425634 0.000000 16 O 3.216532 3.679015 3.607243 1.423901 2.567717 17 C 2.826274 2.710847 3.887126 2.367654 3.102405 18 H 2.710673 2.182750 3.740377 2.479644 2.738603 19 H 3.887227 3.740394 4.930604 2.967574 3.573347 16 17 18 19 16 O 0.000000 17 C 3.212474 0.000000 18 H 3.677186 1.085920 0.000000 19 H 3.601524 1.083925 1.796726 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851902 -0.725976 0.445388 2 6 0 1.800337 -1.413804 -0.061235 3 6 0 0.655503 -0.728266 -0.646863 4 6 0 0.656687 0.731548 -0.644589 5 6 0 1.802551 1.413267 -0.056238 6 6 0 2.852868 0.722021 0.448279 7 1 0 3.718423 -1.235187 0.866026 8 1 0 1.781741 -2.503538 -0.063477 9 1 0 1.785435 2.503023 -0.054123 10 1 0 3.719694 1.228385 0.871710 11 6 0 -0.483830 1.416286 -0.989492 12 1 0 -1.176741 1.096427 -1.761946 13 1 0 -0.600197 2.468094 -0.754809 14 16 0 -1.810937 -0.000006 0.370684 15 8 0 -3.126435 0.000287 -0.178769 16 8 0 -1.419959 -0.005142 1.739845 17 6 0 -0.486107 -1.409983 -0.994078 18 1 0 -1.177439 -1.086318 -1.766426 19 1 0 -0.604228 -2.462501 -0.763542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049896 0.7011585 0.6547258 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 337.7139854372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003746 -0.000330 0.000076 Ang= 0.43 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) = 0.400200846087E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 0.000064654 -0.000006316 0.000014698 2 6 0.000010636 -0.000074687 -0.000010640 3 6 -0.000077981 -0.000123714 -0.000047639 4 6 -0.000164476 0.000182496 0.000007964 5 6 -0.000061454 0.000060075 0.000010330 6 6 0.000062110 0.000000861 0.000014373 7 1 -0.000005564 -0.000003353 0.000018386 8 1 0.000002895 -0.000006726 0.000005525 9 1 0.000003994 0.000003989 -0.000013405 10 1 0.000004185 0.000002762 -0.000003392 11 6 0.000134863 -0.000057420 0.000009924 12 1 -0.000005735 0.000005768 0.000032050 13 1 0.000030162 0.000019063 -0.000031754 14 16 -0.000014626 -0.000034932 0.000062401 15 8 -0.000019212 0.000025991 -0.000021394 16 8 -0.000012220 0.000026827 0.000026503 17 6 0.000054457 0.000031409 -0.000074708 18 1 -0.000042792 -0.000030744 0.000014060 19 1 0.000036106 -0.000021347 -0.000013283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182496 RMS 0.000052044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150246 RMS 0.000028609 Search for a saddle point. Step number 26 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 13 15 16 17 18 19 20 22 23 24 25 26 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 0 0 Eigenvalues --- -0.05463 0.00307 0.00516 0.00615 0.01085 Eigenvalues --- 0.01235 0.01415 0.01580 0.01979 0.02089 Eigenvalues --- 0.02398 0.02719 0.02778 0.02827 0.03034 Eigenvalues --- 0.03494 0.03885 0.04171 0.04774 0.05281 Eigenvalues --- 0.05675 0.06596 0.06824 0.07838 0.09106 Eigenvalues --- 0.10843 0.10966 0.11009 0.11907 0.13416 Eigenvalues --- 0.14669 0.15477 0.15657 0.24851 0.25000 Eigenvalues --- 0.25535 0.26443 0.26556 0.26682 0.26850 Eigenvalues --- 0.27872 0.28306 0.40394 0.40784 0.42397 Eigenvalues --- 0.46140 0.51086 0.53477 0.53611 0.56543 Eigenvalues --- 0.70496 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D27 D30 1 -0.64801 -0.47402 0.24998 -0.20389 -0.20235 D18 A27 A23 D20 A34 1 0.19435 0.15748 0.12813 0.12636 0.11008 RFO step: Lambda0=1.286140031D-07 Lambda=-1.29833678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191131 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56026 0.00008 0.00000 0.00049 0.00049 2.56074 R2 2.73632 0.00005 0.00000 -0.00032 -0.00032 2.73600 R3 2.05893 0.00000 0.00000 -0.00002 -0.00002 2.05891 R4 2.75380 0.00008 0.00000 -0.00007 -0.00007 2.75372 R5 2.05960 0.00001 0.00000 -0.00001 -0.00001 2.05960 R6 2.75865 0.00013 0.00000 0.00037 0.00037 2.75902 R7 2.59696 -0.00003 0.00000 -0.00058 -0.00058 2.59638 R8 2.75401 0.00002 0.00000 -0.00036 -0.00036 2.75365 R9 2.59698 -0.00015 0.00000 -0.00063 -0.00063 2.59636 R10 2.56023 0.00008 0.00000 0.00051 0.00052 2.56075 R11 2.05960 0.00000 0.00000 -0.00002 -0.00002 2.05958 R12 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R13 2.05200 -0.00002 0.00000 0.00006 0.00006 2.05207 R14 2.04834 0.00001 0.00000 0.00024 0.00024 2.04858 R15 4.47876 0.00004 0.00000 -0.00461 -0.00461 4.47415 R16 2.69406 0.00003 0.00000 0.00016 0.00016 2.69422 R17 2.69078 0.00002 0.00000 -0.00003 -0.00003 2.69075 R18 4.47422 0.00008 0.00000 0.00371 0.00371 4.47793 R19 2.05209 0.00001 0.00000 -0.00017 -0.00017 2.05192 R20 2.04832 0.00001 0.00000 0.00003 0.00003 2.04835 A1 2.10476 0.00000 0.00000 -0.00001 -0.00001 2.10475 A2 2.12278 0.00000 0.00000 -0.00017 -0.00017 2.12262 A3 2.05563 0.00000 0.00000 0.00017 0.00017 2.05580 A4 2.11906 -0.00001 0.00000 0.00005 0.00005 2.11911 A5 2.11955 0.00000 0.00000 -0.00022 -0.00022 2.11933 A6 2.04444 0.00001 0.00000 0.00018 0.00018 2.04462 A7 2.05915 -0.00001 0.00000 -0.00018 -0.00018 2.05897 A8 2.11857 0.00002 0.00000 -0.00023 -0.00023 2.11834 A9 2.09108 -0.00001 0.00000 0.00039 0.00039 2.09148 A10 2.05900 0.00000 0.00000 0.00016 0.00016 2.05916 A11 2.09116 0.00002 0.00000 0.00020 0.00020 2.09136 A12 2.11855 -0.00002 0.00000 -0.00019 -0.00019 2.11836 A13 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A14 2.04446 0.00000 0.00000 0.00016 0.00016 2.04463 A15 2.11952 0.00000 0.00000 -0.00015 -0.00015 2.11937 A16 2.10476 0.00001 0.00000 -0.00003 -0.00003 2.10473 A17 2.05563 0.00000 0.00000 0.00018 0.00018 2.05581 A18 2.12278 -0.00001 0.00000 -0.00015 -0.00015 2.12263 A19 2.16680 0.00001 0.00000 0.00030 0.00030 2.16710 A20 2.11560 -0.00001 0.00000 -0.00034 -0.00034 2.11526 A21 1.59372 0.00000 0.00000 0.00109 0.00109 1.59482 A22 1.95125 0.00000 0.00000 -0.00069 -0.00069 1.95057 A23 1.44539 -0.00001 0.00000 0.00084 0.00084 1.44622 A24 1.97740 0.00003 0.00000 0.00026 0.00026 1.97766 A25 1.87065 0.00000 0.00000 -0.00311 -0.00311 1.86754 A26 1.98258 -0.00001 0.00000 0.00196 0.00196 1.98453 A27 1.27839 0.00000 0.00000 0.00046 0.00046 1.27884 A28 2.24460 0.00000 0.00000 0.00002 0.00002 2.24462 A29 1.86951 0.00000 0.00000 -0.00067 -0.00067 1.86884 A30 1.98064 0.00002 0.00000 0.00144 0.00144 1.98209 A31 1.59458 -0.00002 0.00000 -0.00072 -0.00072 1.59386 A32 2.16603 0.00002 0.00000 0.00100 0.00100 2.16703 A33 2.11587 -0.00001 0.00000 -0.00069 -0.00069 2.11518 A34 1.44672 0.00000 0.00000 -0.00203 -0.00203 1.44469 A35 1.97652 0.00003 0.00000 0.00187 0.00187 1.97840 A36 1.95122 -0.00001 0.00000 0.00011 0.00011 1.95133 D1 0.02644 -0.00001 0.00000 0.00038 0.00038 0.02681 D2 -3.13333 0.00000 0.00000 0.00097 0.00097 -3.13236 D3 -3.11998 -0.00001 0.00000 -0.00030 -0.00030 -3.12029 D4 0.00343 0.00000 0.00000 0.00029 0.00029 0.00372 D5 -0.00062 0.00001 0.00000 0.00102 0.00102 0.00040 D6 3.13606 0.00001 0.00000 0.00081 0.00081 3.13688 D7 -3.13757 0.00001 0.00000 0.00168 0.00168 -3.13589 D8 -0.00088 0.00001 0.00000 0.00147 0.00147 0.00059 D9 -0.02525 0.00000 0.00000 -0.00166 -0.00166 -0.02691 D10 -2.98504 0.00000 0.00000 -0.00156 -0.00156 -2.98659 D11 3.13377 -0.00001 0.00000 -0.00222 -0.00222 3.13155 D12 0.17398 -0.00001 0.00000 -0.00212 -0.00212 0.17186 D13 -0.00044 0.00001 0.00000 0.00158 0.00158 0.00114 D14 -2.96260 -0.00001 0.00000 0.00060 0.00060 -2.96200 D15 2.96231 0.00001 0.00000 0.00141 0.00141 2.96372 D16 0.00015 0.00000 0.00000 0.00043 0.00043 0.00058 D17 2.16205 0.00000 0.00000 0.00117 0.00117 2.16322 D18 -2.68413 -0.00001 0.00000 -0.00185 -0.00185 -2.68598 D19 0.09501 -0.00002 0.00000 -0.00037 -0.00038 0.09464 D20 -0.79446 0.00000 0.00000 0.00133 0.00133 -0.79313 D21 0.64254 -0.00001 0.00000 -0.00168 -0.00168 0.64086 D22 -2.86150 -0.00002 0.00000 -0.00021 -0.00021 -2.86172 D23 0.02561 -0.00001 0.00000 -0.00026 -0.00026 0.02535 D24 -3.13274 -0.00001 0.00000 -0.00067 -0.00067 -3.13342 D25 2.98481 0.00001 0.00000 0.00078 0.00078 2.98559 D26 -0.17354 0.00000 0.00000 0.00036 0.00036 -0.17318 D27 -0.64153 0.00002 0.00000 -0.00167 -0.00167 -0.64320 D28 2.86064 0.00004 0.00000 0.00103 0.00103 2.86168 D29 0.79322 0.00001 0.00000 0.00007 0.00007 0.79329 D30 2.68576 0.00001 0.00000 -0.00272 -0.00272 2.68304 D31 -0.09525 0.00002 0.00000 -0.00002 -0.00002 -0.09527 D32 -2.16267 0.00000 0.00000 -0.00098 -0.00098 -2.16366 D33 -0.02574 0.00000 0.00000 -0.00105 -0.00105 -0.02680 D34 3.12095 0.00000 0.00000 -0.00084 -0.00084 3.12011 D35 3.13333 0.00001 0.00000 -0.00063 -0.00063 3.13270 D36 -0.00317 0.00001 0.00000 -0.00041 -0.00041 -0.00358 D37 -2.68161 -0.00001 0.00000 0.00063 0.00063 -2.68098 D38 1.01912 0.00002 0.00000 0.00218 0.00218 1.02131 D39 -0.88016 -0.00001 0.00000 0.00076 0.00076 -0.87941 D40 -0.51275 0.00000 0.00000 0.00073 0.00073 -0.51202 D41 -3.09520 0.00003 0.00000 0.00229 0.00229 -3.09292 D42 1.28870 0.00000 0.00000 0.00086 0.00086 1.28956 D43 1.41906 0.00000 0.00000 0.00034 0.00034 1.41939 D44 -1.16339 0.00002 0.00000 0.00189 0.00189 -1.16150 D45 -3.06267 0.00000 0.00000 0.00046 0.00046 -3.06221 D46 0.88026 -0.00001 0.00000 -0.00075 -0.00075 0.87952 D47 -1.28763 -0.00003 0.00000 -0.00197 -0.00197 -1.28960 D48 3.06326 -0.00002 0.00000 -0.00130 -0.00130 3.06196 D49 2.68321 -0.00001 0.00000 -0.00381 -0.00381 2.67940 D50 0.51532 -0.00003 0.00000 -0.00503 -0.00503 0.51029 D51 -1.41698 -0.00002 0.00000 -0.00436 -0.00436 -1.42134 D52 -1.02148 0.00001 0.00000 -0.00283 -0.00283 -1.02431 D53 3.09382 -0.00001 0.00000 -0.00405 -0.00405 3.08976 D54 1.16152 0.00000 0.00000 -0.00338 -0.00338 1.15813 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008928 0.001800 NO RMS Displacement 0.001911 0.001200 NO Predicted change in Energy=-5.850236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313973 -2.874164 0.513888 2 6 0 0.225982 -3.534905 0.049174 3 6 0 -0.949499 -2.819682 -0.430573 4 6 0 -0.937624 -1.361181 -0.365216 5 6 0 0.249407 -0.710639 0.174322 6 6 0 1.326064 -1.427794 0.577761 7 1 0 2.202087 -3.405123 0.855077 8 1 0 0.198923 -4.623487 0.003136 9 1 0 0.240605 0.378070 0.224123 10 1 0 2.222874 -0.943844 0.963245 11 6 0 -2.092864 -0.656996 -0.604450 12 1 0 -2.836649 -0.938556 -1.343843 13 1 0 -2.185157 0.384452 -0.317987 14 16 0 -3.339482 -2.122338 0.775526 15 8 0 -4.686513 -2.088716 0.309635 16 8 0 -2.864457 -2.188831 2.116187 17 6 0 -2.115632 -3.480901 -0.731650 18 1 0 -2.854712 -3.121314 -1.441215 19 1 0 -2.224958 -4.542054 -0.539464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355087 0.000000 3 C 2.453218 1.457209 0.000000 4 C 2.851601 2.500155 1.460013 0.000000 5 C 2.435045 2.827134 2.500267 1.457171 0.000000 6 C 1.447830 2.435057 2.851714 2.453146 1.355088 7 H 1.089530 2.138063 3.453712 3.940127 3.396561 8 H 2.136430 1.089891 2.181900 3.474199 3.916916 9 H 3.437020 3.916911 3.474276 2.181866 1.089883 10 H 2.180404 3.396572 3.940235 3.453654 2.138073 11 C 4.215810 3.753217 2.452495 1.373933 2.468927 12 H 4.942206 4.249851 2.816742 2.177756 3.446812 13 H 4.853298 4.616249 3.435986 2.146114 2.714534 14 S 4.721053 3.903264 2.766403 2.765787 3.903135 15 O 6.055120 5.127564 3.879110 3.878002 5.126472 16 O 4.527286 3.954147 3.248234 3.248854 3.956266 17 C 3.698876 2.468959 1.373945 2.452589 3.753471 18 H 4.611013 3.447172 2.177663 2.816215 4.249337 19 H 4.051597 2.714397 2.145977 3.435919 4.616461 6 7 8 9 10 6 C 0.000000 7 H 2.180401 0.000000 8 H 3.437018 2.494571 0.000000 9 H 2.136451 4.307907 5.006610 0.000000 10 H 1.089530 2.463743 4.307896 2.494623 0.000000 11 C 3.698760 5.303681 4.621093 2.683836 4.600603 12 H 4.610867 6.025617 4.960621 3.696149 5.560707 13 H 4.051576 5.914801 5.555754 2.485608 4.778772 14 S 4.721104 5.688660 4.401436 4.401490 5.688928 15 O 6.054733 7.034433 5.512394 5.510793 7.034030 16 O 4.528399 5.360936 4.447115 4.450876 5.362855 17 C 4.216050 4.600668 2.683761 4.621365 5.303958 18 H 4.941979 5.561000 3.696938 4.959841 6.025337 19 H 4.853510 4.778712 2.485205 5.556049 5.915104 11 12 13 14 15 11 C 0.000000 12 H 1.085907 0.000000 13 H 1.084063 1.796433 0.000000 14 S 2.367619 2.479094 2.968540 0.000000 15 O 3.100385 2.734750 3.573129 1.425719 0.000000 16 O 3.216169 3.679099 3.606721 1.423883 2.567789 17 C 2.826860 2.712594 3.888046 2.369616 3.103527 18 H 2.711725 2.185003 3.741703 2.479293 2.736280 19 H 3.887846 3.742510 4.931642 2.970923 3.577581 16 17 18 19 16 O 0.000000 17 C 3.215643 0.000000 18 H 3.677598 1.085829 0.000000 19 H 3.605426 1.083943 1.796732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853517 -0.723688 0.445784 2 6 0 1.801890 -1.413231 -0.059062 3 6 0 0.656363 -0.729569 -0.645434 4 6 0 0.655906 0.730443 -0.644003 5 6 0 1.801525 1.413903 -0.057669 6 6 0 2.853439 0.724143 0.446286 7 1 0 3.720339 -1.231741 0.867182 8 1 0 1.783894 -2.502974 -0.058580 9 1 0 1.783490 2.503636 -0.056739 10 1 0 3.720452 1.232001 0.867527 11 6 0 -0.485086 1.413774 -0.988803 12 1 0 -1.177381 1.093898 -1.761849 13 1 0 -0.601643 2.465952 -0.755287 14 16 0 -1.811158 -0.000164 0.370582 15 8 0 -3.125016 0.001743 -0.182998 16 8 0 -1.424433 -0.003932 1.740937 17 6 0 -0.483933 -1.413084 -0.992214 18 1 0 -1.177016 -1.091105 -1.763570 19 1 0 -0.599742 -2.465687 -0.760812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050963 0.7009440 0.6544717 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 337.7002126122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000625 0.000171 -0.000214 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) = 0.400224030091E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 -0.000181153 -0.000207738 -0.000061183 2 6 0.000285015 0.000046985 0.000121544 3 6 0.000059597 0.000111727 0.000037049 4 6 0.000155228 -0.000146842 -0.000023516 5 6 0.000274358 -0.000076940 0.000139731 6 6 -0.000160475 0.000215226 -0.000056429 7 1 0.000000448 -0.000000711 -0.000001432 8 1 0.000012547 0.000000188 -0.000027372 9 1 0.000007729 0.000002094 -0.000009994 10 1 -0.000001985 0.000000239 0.000002985 11 6 -0.000151777 0.000241884 -0.000137780 12 1 -0.000032149 -0.000032100 0.000018319 13 1 -0.000000577 0.000000149 -0.000003239 14 16 -0.000141374 -0.000064452 0.000099690 15 8 -0.000001020 -0.000002969 0.000019267 16 8 0.000019636 0.000031335 -0.000002789 17 6 -0.000089956 -0.000065063 -0.000077066 18 1 -0.000024803 -0.000017814 -0.000020719 19 1 -0.000029290 -0.000035198 -0.000017064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285015 RMS 0.000100821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286572 RMS 0.000052527 Search for a saddle point. Step number 27 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 15 16 17 18 19 20 22 23 24 25 26 27 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 0 0 0 Eigenvalues --- -0.05526 0.00229 0.00592 0.00618 0.01087 Eigenvalues --- 0.01233 0.01395 0.01573 0.01934 0.02065 Eigenvalues --- 0.02457 0.02728 0.02778 0.02877 0.03036 Eigenvalues --- 0.03481 0.03830 0.04174 0.04740 0.05314 Eigenvalues --- 0.05694 0.06587 0.06824 0.07836 0.09216 Eigenvalues --- 0.10844 0.10968 0.11010 0.12018 0.13420 Eigenvalues --- 0.14673 0.15478 0.15657 0.24861 0.25002 Eigenvalues --- 0.25897 0.26447 0.26558 0.26733 0.26853 Eigenvalues --- 0.27877 0.28306 0.40394 0.40972 0.42400 Eigenvalues --- 0.46353 0.51702 0.53508 0.53920 0.56738 Eigenvalues --- 0.70561 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D18 D27 1 -0.59977 -0.51370 0.27753 0.21630 -0.18930 D30 A27 A34 A23 D20 1 -0.17790 0.15481 0.13062 0.12080 0.12075 RFO step: Lambda0=2.425129224D-07 Lambda=-1.47370825D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114348 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56074 -0.00021 0.00000 -0.00070 -0.00070 2.56004 R2 2.73600 0.00011 0.00000 0.00054 0.00054 2.73655 R3 2.05891 0.00000 0.00000 0.00002 0.00002 2.05893 R4 2.75372 0.00013 0.00000 0.00047 0.00047 2.75419 R5 2.05960 0.00000 0.00000 0.00002 0.00002 2.05961 R6 2.75902 0.00000 0.00000 -0.00044 -0.00044 2.75859 R7 2.59638 0.00021 0.00000 0.00078 0.00078 2.59716 R8 2.75365 0.00013 0.00000 0.00054 0.00054 2.75419 R9 2.59636 0.00029 0.00000 0.00067 0.00067 2.59702 R10 2.56075 -0.00020 0.00000 -0.00068 -0.00068 2.56006 R11 2.05958 0.00000 0.00000 0.00003 0.00003 2.05961 R12 2.05891 0.00000 0.00000 0.00001 0.00001 2.05893 R13 2.05207 0.00002 0.00000 -0.00006 -0.00006 2.05201 R14 2.04858 0.00000 0.00000 -0.00011 -0.00011 2.04847 R15 4.47415 0.00013 0.00000 0.00059 0.00059 4.47474 R16 2.69422 -0.00001 0.00000 -0.00005 -0.00005 2.69417 R17 2.69075 0.00000 0.00000 0.00002 0.00002 2.69077 R18 4.47793 0.00009 0.00000 -0.00194 -0.00194 4.47598 R19 2.05192 0.00002 0.00000 0.00008 0.00008 2.05199 R20 2.04835 0.00003 0.00000 0.00015 0.00015 2.04851 A1 2.10475 0.00002 0.00000 0.00002 0.00002 2.10477 A2 2.12262 -0.00001 0.00000 0.00024 0.00024 2.12286 A3 2.05580 -0.00001 0.00000 -0.00025 -0.00025 2.05555 A4 2.11911 0.00001 0.00000 -0.00002 -0.00002 2.11909 A5 2.11933 0.00000 0.00000 0.00025 0.00026 2.11958 A6 2.04462 0.00000 0.00000 -0.00024 -0.00024 2.04438 A7 2.05897 -0.00002 0.00000 0.00009 0.00009 2.05905 A8 2.11834 0.00002 0.00000 0.00000 0.00000 2.11834 A9 2.09148 0.00000 0.00000 -0.00008 -0.00008 2.09140 A10 2.05916 -0.00003 0.00000 -0.00012 -0.00012 2.05904 A11 2.09136 -0.00003 0.00000 0.00012 0.00012 2.09148 A12 2.11836 0.00005 0.00000 -0.00003 -0.00003 2.11833 A13 2.11905 0.00001 0.00000 0.00005 0.00005 2.11910 A14 2.04463 0.00000 0.00000 -0.00026 -0.00026 2.04437 A15 2.11937 -0.00001 0.00000 0.00020 0.00020 2.11958 A16 2.10473 0.00002 0.00000 0.00003 0.00003 2.10476 A17 2.05581 -0.00001 0.00000 -0.00025 -0.00025 2.05555 A18 2.12263 -0.00001 0.00000 0.00023 0.00023 2.12286 A19 2.16710 0.00000 0.00000 -0.00028 -0.00028 2.16682 A20 2.11526 0.00000 0.00000 -0.00021 -0.00021 2.11505 A21 1.59482 -0.00001 0.00000 -0.00020 -0.00020 1.59461 A22 1.95057 0.00001 0.00000 0.00065 0.00065 1.95121 A23 1.44622 -0.00002 0.00000 -0.00076 -0.00076 1.44546 A24 1.97766 0.00001 0.00000 0.00047 0.00047 1.97813 A25 1.86754 0.00001 0.00000 0.00207 0.00207 1.86961 A26 1.98453 -0.00002 0.00000 -0.00236 -0.00236 1.98217 A27 1.27884 0.00002 0.00000 0.00033 0.00033 1.27918 A28 2.24462 0.00000 0.00000 0.00003 0.00003 2.24465 A29 1.86884 0.00000 0.00000 -0.00086 -0.00086 1.86798 A30 1.98209 0.00000 0.00000 0.00096 0.00096 1.98304 A31 1.59386 0.00001 0.00000 0.00015 0.00015 1.59401 A32 2.16703 0.00003 0.00000 0.00010 0.00010 2.16714 A33 2.11518 -0.00001 0.00000 0.00007 0.00007 2.11524 A34 1.44469 0.00000 0.00000 0.00142 0.00142 1.44612 A35 1.97840 0.00000 0.00000 -0.00066 -0.00066 1.97774 A36 1.95133 -0.00002 0.00000 -0.00047 -0.00047 1.95086 D1 0.02681 -0.00001 0.00000 -0.00107 -0.00107 0.02575 D2 -3.13236 -0.00001 0.00000 -0.00129 -0.00129 -3.13365 D3 -3.12029 0.00000 0.00000 -0.00090 -0.00090 -3.12119 D4 0.00372 -0.00001 0.00000 -0.00113 -0.00113 0.00259 D5 0.00040 0.00000 0.00000 0.00043 0.00043 0.00083 D6 3.13688 0.00000 0.00000 0.00079 0.00079 3.13767 D7 -3.13589 -0.00001 0.00000 0.00027 0.00027 -3.13562 D8 0.00059 0.00000 0.00000 0.00063 0.00063 0.00122 D9 -0.02691 0.00001 0.00000 0.00066 0.00066 -0.02625 D10 -2.98659 0.00001 0.00000 0.00064 0.00064 -2.98595 D11 3.13155 0.00002 0.00000 0.00087 0.00087 3.13241 D12 0.17186 0.00001 0.00000 0.00085 0.00085 0.17272 D13 0.00114 -0.00001 0.00000 0.00035 0.00035 0.00149 D14 -2.96200 -0.00001 0.00000 0.00054 0.00054 -2.96146 D15 2.96372 0.00000 0.00000 0.00037 0.00037 2.96410 D16 0.00058 0.00000 0.00000 0.00056 0.00056 0.00114 D17 2.16322 0.00000 0.00000 -0.00041 -0.00041 2.16281 D18 -2.68598 0.00001 0.00000 0.00141 0.00141 -2.68456 D19 0.09464 0.00000 0.00000 0.00027 0.00027 0.09490 D20 -0.79313 0.00000 0.00000 -0.00044 -0.00044 -0.79357 D21 0.64086 0.00001 0.00000 0.00138 0.00138 0.64224 D22 -2.86172 0.00000 0.00000 0.00023 0.00023 -2.86148 D23 0.02535 0.00000 0.00000 -0.00098 -0.00098 0.02437 D24 -3.13342 0.00000 0.00000 -0.00125 -0.00125 -3.13467 D25 2.98559 -0.00001 0.00000 -0.00116 -0.00116 2.98443 D26 -0.17318 -0.00001 0.00000 -0.00143 -0.00143 -0.17461 D27 -0.64320 0.00002 0.00000 0.00019 0.00019 -0.64300 D28 2.86168 -0.00001 0.00000 -0.00049 -0.00049 2.86118 D29 0.79329 -0.00001 0.00000 -0.00085 -0.00085 0.79244 D30 2.68304 0.00003 0.00000 0.00040 0.00040 2.68344 D31 -0.09527 0.00001 0.00000 -0.00029 -0.00029 -0.09556 D32 -2.16366 0.00000 0.00000 -0.00064 -0.00064 -2.16430 D33 -0.02680 0.00000 0.00000 0.00061 0.00061 -0.02619 D34 3.12011 0.00000 0.00000 0.00024 0.00024 3.12035 D35 3.13270 0.00001 0.00000 0.00090 0.00090 3.13360 D36 -0.00358 0.00000 0.00000 0.00053 0.00053 -0.00305 D37 -2.68098 -0.00001 0.00000 0.00156 0.00156 -2.67942 D38 1.02131 0.00000 0.00000 0.00180 0.00180 1.02311 D39 -0.87941 -0.00001 0.00000 0.00023 0.00023 -0.87917 D40 -0.51202 -0.00001 0.00000 0.00135 0.00135 -0.51067 D41 -3.09292 0.00001 0.00000 0.00159 0.00159 -3.09132 D42 1.28956 0.00000 0.00000 0.00002 0.00002 1.28958 D43 1.41939 -0.00001 0.00000 0.00176 0.00176 1.42115 D44 -1.16150 0.00001 0.00000 0.00200 0.00200 -1.15950 D45 -3.06221 -0.00001 0.00000 0.00042 0.00042 -3.06179 D46 0.87952 0.00001 0.00000 0.00001 0.00001 0.87953 D47 -1.28960 -0.00001 0.00000 0.00001 0.00001 -1.28959 D48 3.06196 0.00001 0.00000 -0.00005 -0.00005 3.06191 D49 2.67940 0.00002 0.00000 0.00252 0.00252 2.68192 D50 0.51029 0.00000 0.00000 0.00251 0.00251 0.51280 D51 -1.42134 0.00002 0.00000 0.00246 0.00246 -1.41889 D52 -1.02431 0.00003 0.00000 0.00265 0.00265 -1.02165 D53 3.08976 0.00001 0.00000 0.00265 0.00265 3.09242 D54 1.15813 0.00003 0.00000 0.00259 0.00260 1.16073 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007707 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-6.156521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313475 -2.874438 0.514573 2 6 0 0.225989 -3.534812 0.049235 3 6 0 -0.949534 -2.819250 -0.430655 4 6 0 -0.937507 -1.360980 -0.365361 5 6 0 0.250050 -0.710563 0.173934 6 6 0 1.325991 -1.427763 0.577992 7 1 0 2.201295 -3.405335 0.856653 8 1 0 0.198822 -4.623364 0.002323 9 1 0 0.241704 0.378219 0.222531 10 1 0 2.223028 -0.944199 0.963453 11 6 0 -2.093019 -0.656379 -0.604090 12 1 0 -2.837120 -0.938118 -1.343050 13 1 0 -2.184906 0.384902 -0.317110 14 16 0 -3.339404 -2.123078 0.775190 15 8 0 -4.686842 -2.092795 0.310336 16 8 0 -2.863140 -2.186550 2.115570 17 6 0 -2.116118 -3.480456 -0.731896 18 1 0 -2.854590 -3.121430 -1.442439 19 1 0 -2.225808 -4.541617 -0.539512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354717 0.000000 3 C 2.453102 1.457456 0.000000 4 C 2.851624 2.500232 1.459781 0.000000 5 C 2.435008 2.827103 2.500219 1.457455 0.000000 6 C 1.448119 2.435004 2.851599 2.453120 1.354728 7 H 1.089539 2.137878 3.453749 3.940151 3.396360 8 H 2.136256 1.089900 2.181975 3.474131 3.916897 9 H 3.437116 3.916899 3.474120 2.181964 1.089898 10 H 2.180505 3.396356 3.940115 3.453757 2.137888 11 C 4.216088 3.753666 2.452682 1.374286 2.469460 12 H 4.942422 4.250166 2.816754 2.177893 3.447266 13 H 4.853211 4.616360 3.435931 2.146260 2.714807 14 S 4.720354 3.902823 2.765899 2.766000 3.903958 15 O 6.054459 5.126743 3.878695 3.879385 5.128555 16 O 4.525538 3.953513 3.247377 3.247252 3.954800 17 C 3.699061 2.469531 1.374357 2.452683 3.753877 18 H 4.611254 3.447599 2.178132 2.816822 4.250145 19 H 4.051803 2.715067 2.146456 3.436059 4.616910 6 7 8 9 10 6 C 0.000000 7 H 2.180505 0.000000 8 H 3.437116 2.494668 0.000000 9 H 2.136259 4.307830 5.006612 0.000000 10 H 1.089537 2.463548 4.307834 2.494675 0.000000 11 C 3.698917 5.303929 4.621389 2.684144 4.600902 12 H 4.611035 6.025901 4.960646 3.696342 5.561033 13 H 4.051340 5.914590 5.555800 2.485899 4.778727 14 S 4.721045 5.687721 4.400886 4.402983 5.689099 15 O 6.055417 7.033325 5.510750 5.513999 7.035065 16 O 4.526447 5.358994 4.447414 4.449909 5.360962 17 C 4.216334 4.600999 2.684076 4.621648 5.304243 18 H 4.942459 5.561331 3.696818 4.960515 6.025849 19 H 4.853883 4.779085 2.485780 5.556448 5.915443 11 12 13 14 15 11 C 0.000000 12 H 1.085875 0.000000 13 H 1.084005 1.796752 0.000000 14 S 2.367930 2.478581 2.969166 0.000000 15 O 3.102802 2.736500 3.576639 1.425692 0.000000 16 O 3.214196 3.677134 3.604205 1.423894 2.567791 17 C 2.827061 2.712349 3.888157 2.368588 3.101688 18 H 2.712801 2.185643 3.742887 2.479845 2.736322 19 H 3.888043 3.742270 4.931706 2.969489 3.574305 16 17 18 19 16 O 0.000000 17 C 3.215633 0.000000 18 H 3.678791 1.085869 0.000000 19 H 3.605828 1.084023 1.796545 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852626 -0.724782 0.446612 2 6 0 1.801170 -1.413822 -0.058288 3 6 0 0.655860 -0.729676 -0.645132 4 6 0 0.656229 0.730105 -0.644673 5 6 0 1.802767 1.413281 -0.059100 6 6 0 2.853665 0.723336 0.445753 7 1 0 3.718908 -1.232866 0.869106 8 1 0 1.782626 -2.503564 -0.057990 9 1 0 1.785764 2.503046 -0.060036 10 1 0 3.721185 1.230680 0.866587 11 6 0 -0.484793 1.414175 -0.989318 12 1 0 -1.177660 1.093963 -1.761666 13 1 0 -0.600470 2.466414 -0.755910 14 16 0 -1.811081 0.000326 0.370492 15 8 0 -3.125455 -0.000809 -0.181792 16 8 0 -1.422970 0.000269 1.740471 17 6 0 -0.485227 -1.412885 -0.991548 18 1 0 -1.177571 -1.091679 -1.763945 19 1 0 -0.601869 -2.465291 -0.759289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052547 0.7010139 0.6545027 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 337.7027381180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000390 -0.000072 0.000139 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400202637468E-02 A.U. after 12 cycles NFock= 11 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 0.000135379 0.000129483 0.000081419 2 6 -0.000196766 -0.000063788 -0.000076313 3 6 -0.000103613 -0.000141833 -0.000041877 4 6 0.000041856 0.000093799 -0.000001526 5 6 -0.000177996 0.000066446 -0.000062116 6 6 0.000133712 -0.000130931 0.000044734 7 1 0.000007952 -0.000000794 -0.000015923 8 1 0.000000473 -0.000001420 -0.000002425 9 1 -0.000004199 0.000001399 0.000010468 10 1 -0.000002002 0.000001174 0.000008283 11 6 0.000063772 -0.000041752 -0.000030549 12 1 -0.000009720 0.000014180 -0.000010305 13 1 -0.000010310 0.000002446 -0.000014794 14 16 -0.000019725 -0.000041431 0.000021190 15 8 -0.000018172 0.000019800 0.000016994 16 8 -0.000004319 -0.000002850 0.000010000 17 6 0.000144672 0.000062924 0.000059031 18 1 0.000007681 0.000020746 0.000014552 19 1 0.000011323 0.000012401 -0.000010844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196766 RMS 0.000066444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177188 RMS 0.000031958 Search for a saddle point. Step number 28 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 15 16 17 18 19 20 22 23 24 25 26 27 28 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 0 0 0 0 Eigenvalues --- -0.05441 -0.00237 0.00595 0.00684 0.01091 Eigenvalues --- 0.01233 0.01354 0.01610 0.01916 0.02081 Eigenvalues --- 0.02453 0.02729 0.02777 0.02873 0.03035 Eigenvalues --- 0.03437 0.03862 0.04291 0.04721 0.05294 Eigenvalues --- 0.05723 0.06578 0.06832 0.07792 0.09525 Eigenvalues --- 0.10845 0.10968 0.11011 0.12097 0.13497 Eigenvalues --- 0.14673 0.15480 0.15657 0.24895 0.25005 Eigenvalues --- 0.26289 0.26454 0.26568 0.26854 0.26987 Eigenvalues --- 0.27901 0.28306 0.40395 0.41130 0.42410 Eigenvalues --- 0.46588 0.52208 0.53528 0.54471 0.57003 Eigenvalues --- 0.70668 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D18 D27 1 -0.57629 -0.53306 0.28329 0.21840 -0.19074 D30 A27 A34 A23 D20 1 -0.17646 0.15091 0.13134 0.12709 0.11948 RFO step: Lambda0=2.138441288D-08 Lambda=-2.37311507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08018464 RMS(Int)= 0.00784305 Iteration 2 RMS(Cart)= 0.00799103 RMS(Int)= 0.00065356 Iteration 3 RMS(Cart)= 0.00009039 RMS(Int)= 0.00064731 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00064731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56004 0.00018 0.00000 0.03763 0.03773 2.59778 R2 2.73655 -0.00005 0.00000 -0.02427 -0.02415 2.71240 R3 2.05893 0.00000 0.00000 -0.00115 -0.00115 2.05779 R4 2.75419 -0.00006 0.00000 -0.02461 -0.02463 2.72956 R5 2.05961 0.00000 0.00000 -0.00133 -0.00133 2.05828 R6 2.75859 0.00004 0.00000 0.02221 0.02279 2.78137 R7 2.59716 -0.00017 0.00000 -0.01654 -0.01588 2.58128 R8 2.75419 -0.00005 0.00000 -0.02081 -0.02091 2.73328 R9 2.59702 -0.00004 0.00000 -0.00229 -0.00227 2.59476 R10 2.56006 0.00016 0.00000 0.03619 0.03622 2.59629 R11 2.05961 0.00000 0.00000 -0.00086 -0.00086 2.05875 R12 2.05893 0.00000 0.00000 -0.00085 -0.00085 2.05808 R13 2.05201 0.00001 0.00000 -0.00569 -0.00569 2.04631 R14 2.04847 0.00000 0.00000 0.00520 0.00520 2.05367 R15 4.47474 0.00004 0.00000 0.08239 0.08179 4.55653 R16 2.69417 0.00001 0.00000 0.00279 0.00279 2.69696 R17 2.69077 0.00001 0.00000 0.00128 0.00128 2.69205 R18 4.47598 0.00001 0.00000 -0.08475 -0.08499 4.39100 R19 2.05199 -0.00001 0.00000 0.00763 0.00763 2.05962 R20 2.04851 -0.00002 0.00000 0.00050 0.00050 2.04901 A1 2.10477 -0.00001 0.00000 -0.00173 -0.00190 2.10287 A2 2.12286 0.00001 0.00000 -0.00992 -0.00984 2.11302 A3 2.05555 0.00001 0.00000 0.01167 0.01175 2.06730 A4 2.11909 0.00000 0.00000 -0.00112 -0.00144 2.11765 A5 2.11958 0.00000 0.00000 -0.01025 -0.01009 2.10949 A6 2.04438 0.00000 0.00000 0.01144 0.01160 2.05598 A7 2.05905 0.00001 0.00000 0.00531 0.00471 2.06376 A8 2.11834 -0.00002 0.00000 0.00342 0.00355 2.12189 A9 2.09140 0.00001 0.00000 -0.01173 -0.01142 2.07998 A10 2.05904 0.00002 0.00000 -0.00229 -0.00269 2.05635 A11 2.09148 -0.00002 0.00000 -0.00164 -0.00202 2.08946 A12 2.11833 0.00000 0.00000 0.00103 0.00168 2.12001 A13 2.11910 0.00000 0.00000 0.00161 0.00108 2.12018 A14 2.04437 0.00000 0.00000 0.00902 0.00920 2.05357 A15 2.11958 0.00000 0.00000 -0.01092 -0.01074 2.10884 A16 2.10476 -0.00001 0.00000 -0.00053 -0.00084 2.10393 A17 2.05555 0.00001 0.00000 0.01098 0.01105 2.06660 A18 2.12286 0.00001 0.00000 -0.01036 -0.01029 2.11257 A19 2.16682 0.00001 0.00000 0.05867 0.05815 2.22497 A20 2.11505 0.00000 0.00000 -0.03745 -0.03683 2.07822 A21 1.59461 0.00000 0.00000 0.01173 0.01090 1.60551 A22 1.95121 -0.00001 0.00000 -0.02001 -0.01986 1.93135 A23 1.44546 0.00001 0.00000 -0.01897 -0.01844 1.42702 A24 1.97813 -0.00001 0.00000 0.01997 0.02062 1.99875 A25 1.86961 0.00000 0.00000 0.09268 0.09349 1.96310 A26 1.98217 0.00002 0.00000 -0.09589 -0.09276 1.88942 A27 1.27918 -0.00004 0.00000 -0.00439 -0.00409 1.27509 A28 2.24465 -0.00002 0.00000 -0.01866 -0.01911 2.22553 A29 1.86798 0.00003 0.00000 -0.10840 -0.10544 1.76253 A30 1.98304 0.00001 0.00000 0.14201 0.14380 2.12684 A31 1.59401 0.00003 0.00000 0.03288 0.03233 1.62634 A32 2.16714 0.00000 0.00000 -0.01284 -0.01427 2.15286 A33 2.11524 -0.00001 0.00000 0.01359 0.01387 2.12911 A34 1.44612 -0.00002 0.00000 0.03576 0.03661 1.48273 A35 1.97774 -0.00001 0.00000 -0.02787 -0.02792 1.94982 A36 1.95086 0.00001 0.00000 -0.01708 -0.01713 1.93373 D1 0.02575 0.00000 0.00000 -0.04398 -0.04393 -0.01818 D2 -3.13365 0.00000 0.00000 -0.03850 -0.03844 3.11109 D3 -3.12119 0.00001 0.00000 -0.03840 -0.03840 3.12359 D4 0.00259 0.00001 0.00000 -0.03292 -0.03292 -0.03032 D5 0.00083 -0.00001 0.00000 0.03798 0.03792 0.03875 D6 3.13767 -0.00001 0.00000 0.05699 0.05708 -3.08844 D7 -3.13562 -0.00001 0.00000 0.03267 0.03260 -3.10302 D8 0.00122 -0.00001 0.00000 0.05168 0.05176 0.05298 D9 -0.02625 0.00001 0.00000 -0.00378 -0.00374 -0.02999 D10 -2.98595 0.00001 0.00000 0.01619 0.01636 -2.96959 D11 3.13241 0.00001 0.00000 -0.00882 -0.00886 3.12356 D12 0.17272 0.00001 0.00000 0.01114 0.01125 0.18396 D13 0.00149 -0.00001 0.00000 0.05596 0.05590 0.05739 D14 -2.96146 -0.00001 0.00000 0.07371 0.07348 -2.88798 D15 2.96410 -0.00002 0.00000 0.03791 0.03785 3.00195 D16 0.00114 -0.00001 0.00000 0.05566 0.05544 0.05658 D17 2.16281 -0.00001 0.00000 -0.06075 -0.06063 2.10219 D18 -2.68456 -0.00001 0.00000 0.00585 0.00544 -2.67912 D19 0.09490 -0.00001 0.00000 -0.05459 -0.05469 0.04021 D20 -0.79357 -0.00001 0.00000 -0.04220 -0.04201 -0.83558 D21 0.64224 -0.00001 0.00000 0.02440 0.02406 0.66630 D22 -2.86148 -0.00001 0.00000 -0.03604 -0.03607 -2.89755 D23 0.02437 0.00001 0.00000 -0.06340 -0.06325 -0.03888 D24 -3.13467 0.00001 0.00000 -0.08251 -0.08251 3.06601 D25 2.98443 0.00000 0.00000 -0.08173 -0.08157 2.90286 D26 -0.17461 0.00001 0.00000 -0.10084 -0.10083 -0.27543 D27 -0.64300 0.00000 0.00000 -0.04651 -0.04633 -0.68934 D28 2.86118 0.00001 0.00000 -0.04618 -0.04639 2.81479 D29 0.79244 0.00002 0.00000 -0.06549 -0.06563 0.72681 D30 2.68344 0.00000 0.00000 -0.02779 -0.02761 2.65583 D31 -0.09556 0.00001 0.00000 -0.02746 -0.02767 -0.12323 D32 -2.16430 0.00002 0.00000 -0.04676 -0.04691 -2.21121 D33 -0.02619 0.00000 0.00000 0.01727 0.01730 -0.00889 D34 3.12035 0.00000 0.00000 -0.00254 -0.00243 3.11792 D35 3.13360 0.00000 0.00000 0.03700 0.03696 -3.11263 D36 -0.00305 0.00000 0.00000 0.01718 0.01723 0.01418 D37 -2.67942 -0.00002 0.00000 0.16319 0.16460 -2.51482 D38 1.02311 -0.00001 0.00000 0.19515 0.19459 1.21770 D39 -0.87917 0.00000 0.00000 0.02393 0.02481 -0.85436 D40 -0.51067 -0.00001 0.00000 0.22190 0.22294 -0.28773 D41 -3.09132 0.00000 0.00000 0.25386 0.25293 -2.83839 D42 1.28958 0.00001 0.00000 0.08264 0.08315 1.37273 D43 1.42115 -0.00001 0.00000 0.19282 0.19374 1.61489 D44 -1.15950 -0.00001 0.00000 0.22478 0.22374 -0.93577 D45 -3.06179 0.00000 0.00000 0.05356 0.05396 -3.00783 D46 0.87953 0.00001 0.00000 0.00150 0.00144 0.88097 D47 -1.28959 0.00002 0.00000 0.02097 0.01999 -1.26960 D48 3.06191 0.00001 0.00000 0.02559 0.02495 3.08686 D49 2.68192 0.00000 0.00000 0.12540 0.12527 2.80719 D50 0.51280 0.00000 0.00000 0.14487 0.14382 0.65662 D51 -1.41889 -0.00001 0.00000 0.14949 0.14878 -1.27010 D52 -1.02165 0.00000 0.00000 0.13273 0.13431 -0.88735 D53 3.09242 0.00001 0.00000 0.15220 0.15285 -3.03792 D54 1.16073 0.00000 0.00000 0.15682 0.15782 1.31855 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.569515 0.001800 NO RMS Displacement 0.082276 0.001200 NO Predicted change in Energy=-6.727450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299847 -2.874463 0.554437 2 6 0 0.198655 -3.533902 0.062219 3 6 0 -0.946619 -2.811677 -0.440866 4 6 0 -0.924814 -1.341282 -0.379442 5 6 0 0.275541 -0.704079 0.115701 6 6 0 1.347366 -1.439920 0.559905 7 1 0 2.154081 -3.423267 0.947977 8 1 0 0.167624 -4.622148 0.029033 9 1 0 0.316688 0.384340 0.092666 10 1 0 2.256108 -0.952952 0.910850 11 6 0 -2.088175 -0.635082 -0.561759 12 1 0 -2.881461 -0.843277 -1.268826 13 1 0 -2.139333 0.395480 -0.220636 14 16 0 -3.344825 -2.196425 0.778760 15 8 0 -4.670109 -2.394169 0.287509 16 8 0 -2.935278 -2.050476 2.135364 17 6 0 -2.116252 -3.448116 -0.745400 18 1 0 -2.828296 -3.073680 -1.480713 19 1 0 -2.248381 -4.512912 -0.589101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374686 0.000000 3 C 2.457881 1.444423 0.000000 4 C 2.858652 2.502965 1.471840 0.000000 5 C 2.439725 2.831372 2.499082 1.446390 0.000000 6 C 1.435340 2.439669 2.854054 2.460671 1.373895 7 H 1.088933 2.149534 3.452139 3.946682 3.408163 8 H 2.147645 1.089194 2.177188 3.482005 3.920512 9 H 3.435060 3.920138 3.477805 2.177610 1.089441 10 H 2.175700 3.408018 3.942012 3.454551 2.148685 11 C 4.211818 3.744609 2.460758 1.373086 2.459851 12 H 4.993330 4.300960 2.881619 2.206237 3.450065 13 H 4.808454 4.581074 3.428837 2.125233 2.674653 14 S 4.699258 3.854676 2.759966 2.815875 3.971623 15 O 5.995190 5.005458 3.816965 3.947230 5.229280 16 O 4.595059 4.039804 3.342328 3.296843 4.025069 17 C 3.699782 2.453244 1.365957 2.447898 3.740576 18 H 4.606853 3.428540 2.165788 2.799508 4.218691 19 H 4.072114 2.714897 2.147268 3.443113 4.623217 6 7 8 9 10 6 C 0.000000 7 H 2.176018 0.000000 8 H 3.435140 2.495553 0.000000 9 H 2.146750 4.313403 5.009111 0.000000 10 H 1.089088 2.472699 4.313046 2.493818 0.000000 11 C 3.702545 5.296226 4.618913 2.692742 4.598089 12 H 4.645774 6.076779 5.026054 3.686307 5.581902 13 H 4.016841 5.863607 5.528198 2.475949 4.734811 14 S 4.757820 5.636642 4.333996 4.531859 5.738826 15 O 6.098753 6.932880 5.332388 5.711936 7.101981 16 O 4.603899 5.403334 4.547321 4.547112 5.445593 17 C 4.211095 4.593897 2.682198 4.616197 5.299674 18 H 4.926403 5.553812 3.694946 4.931972 6.005683 19 H 4.867534 4.788695 2.496217 5.570230 5.934104 11 12 13 14 15 11 C 0.000000 12 H 1.082863 0.000000 13 H 1.086756 1.784369 0.000000 14 S 2.411213 2.497664 3.028196 0.000000 15 O 3.237595 2.833145 3.800681 1.427168 0.000000 16 O 3.161549 3.612304 3.488117 1.424572 2.557798 17 C 2.819162 2.764906 3.879322 2.323615 2.949558 18 H 2.709062 2.241075 3.754668 2.478224 2.642086 19 H 3.881234 3.785372 4.923410 2.905055 3.335008 16 17 18 19 16 O 0.000000 17 C 3.304997 0.000000 18 H 3.759576 1.089906 0.000000 19 H 3.736058 1.084287 1.789599 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.809877 -0.792850 0.519953 2 6 0 1.725344 -1.455175 -0.004332 3 6 0 0.641057 -0.739212 -0.635262 4 6 0 0.704767 0.730809 -0.671210 5 6 0 1.887272 1.368520 -0.135438 6 6 0 2.901985 0.636864 0.432561 7 1 0 3.617033 -1.335691 1.009440 8 1 0 1.662490 -2.541899 0.033424 9 1 0 1.964123 2.451261 -0.228433 10 1 0 3.799018 1.122552 0.814073 11 6 0 -0.420339 1.453448 -0.983133 12 1 0 -1.168750 1.218073 -1.729505 13 1 0 -0.462637 2.506122 -0.716437 14 16 0 -1.815536 0.022535 0.365890 15 8 0 -3.109058 -0.173330 -0.204412 16 8 0 -1.496820 0.250959 1.735434 17 6 0 -0.524031 -1.363804 -0.979199 18 1 0 -1.171155 -1.022265 -1.786960 19 1 0 -0.700113 -2.411349 -0.761665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9914325 0.6969570 0.6504000 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 337.2327973106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.016584 0.003915 0.010399 Ang= 2.29 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) = 0.678155166673E-02 A.U. after 18 cycles NFock= 17 Conv=0.51D-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 -0.014979533 -0.013408435 -0.006672572 2 6 0.020042824 0.006729536 0.009265914 3 6 0.004398181 0.013622757 0.001039984 4 6 -0.005537982 -0.011074136 -0.000680398 5 6 0.018903394 -0.007414929 0.006729256 6 6 -0.013900551 0.014029094 -0.006475904 7 1 0.000056107 -0.000041331 -0.000762775 8 1 0.000076421 0.000180090 0.000315711 9 1 -0.000293995 -0.000184155 0.001141554 10 1 -0.000421016 0.000063667 0.000388108 11 6 -0.001214046 0.004150091 0.000298286 12 1 0.001788420 -0.003250004 0.000279579 13 1 -0.001185156 0.000427616 -0.000400084 14 16 -0.000173810 0.002744700 -0.000410502 15 8 -0.000173674 0.001637208 -0.000082840 16 8 0.001220450 -0.002122901 -0.000800127 17 6 -0.008254986 -0.005921954 -0.005276049 18 1 -0.000496842 0.000127097 0.000879640 19 1 0.000145791 -0.000294012 0.001223219 ------------------------------------------------------------------- Cartesian Forces: Max 0.020042824 RMS 0.006513871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018771707 RMS 0.002965523 Search for a saddle point. Step number 29 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 19 20 28 29 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 0 0 0 0 0 Eigenvalues --- -0.05423 0.00152 0.00491 0.00697 0.01055 Eigenvalues --- 0.01229 0.01339 0.01577 0.01912 0.02082 Eigenvalues --- 0.02442 0.02725 0.02779 0.02872 0.03035 Eigenvalues --- 0.03456 0.03856 0.04295 0.04767 0.05338 Eigenvalues --- 0.05736 0.06581 0.06880 0.07857 0.09828 Eigenvalues --- 0.10843 0.10968 0.11010 0.12082 0.13518 Eigenvalues --- 0.14584 0.15469 0.15658 0.24923 0.25008 Eigenvalues --- 0.26413 0.26492 0.26574 0.26855 0.27636 Eigenvalues --- 0.28130 0.28306 0.40395 0.41117 0.42411 Eigenvalues --- 0.46705 0.52457 0.53536 0.55048 0.57018 Eigenvalues --- 0.70889 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D18 D27 1 0.58203 0.53082 -0.27826 -0.21299 0.19022 D30 A27 A34 A23 D20 1 0.17539 -0.15065 -0.13340 -0.12437 -0.11693 RFO step: Lambda0=3.284610031D-06 Lambda=-4.34732202D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04116689 RMS(Int)= 0.00131386 Iteration 2 RMS(Cart)= 0.00140597 RMS(Int)= 0.00024488 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00024487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59778 -0.01877 0.00000 -0.04796 -0.04795 2.54983 R2 2.71240 0.00481 0.00000 0.03139 0.03138 2.74378 R3 2.05779 -0.00021 0.00000 0.00123 0.00123 2.05902 R4 2.72956 0.00572 0.00000 0.03132 0.03133 2.76090 R5 2.05828 -0.00019 0.00000 0.00157 0.00157 2.05984 R6 2.78137 -0.00685 0.00000 -0.03319 -0.03295 2.74842 R7 2.58128 0.00991 0.00000 0.01815 0.01841 2.59969 R8 2.73328 0.00492 0.00000 0.03064 0.03063 2.76391 R9 2.59476 0.00175 0.00000 0.00483 0.00481 2.59956 R10 2.59629 -0.01810 0.00000 -0.04683 -0.04684 2.54944 R11 2.05875 -0.00022 0.00000 0.00122 0.00122 2.05996 R12 2.05808 -0.00020 0.00000 0.00115 0.00115 2.05923 R13 2.04631 -0.00087 0.00000 0.00032 0.00032 2.04663 R14 2.05367 0.00034 0.00000 -0.00159 -0.00159 2.05209 R15 4.55653 -0.00191 0.00000 -0.05552 -0.05570 4.50083 R16 2.69696 -0.00004 0.00000 -0.00037 -0.00037 2.69658 R17 2.69205 -0.00063 0.00000 -0.00168 -0.00168 2.69037 R18 4.39100 0.00050 0.00000 0.03731 0.03722 4.42821 R19 2.05962 -0.00023 0.00000 -0.00565 -0.00565 2.05398 R20 2.04901 0.00045 0.00000 -0.00030 -0.00030 2.04870 A1 2.10287 0.00099 0.00000 0.00116 0.00111 2.10398 A2 2.11302 -0.00066 0.00000 0.01210 0.01212 2.12514 A3 2.06730 -0.00033 0.00000 -0.01326 -0.01323 2.05407 A4 2.11765 0.00025 0.00000 0.00139 0.00135 2.11900 A5 2.10949 -0.00032 0.00000 0.01216 0.01217 2.12166 A6 2.05598 0.00007 0.00000 -0.01361 -0.01360 2.04238 A7 2.06376 -0.00120 0.00000 -0.00199 -0.00219 2.06157 A8 2.12189 0.00232 0.00000 -0.00059 -0.00082 2.12106 A9 2.07998 -0.00110 0.00000 0.00698 0.00713 2.08711 A10 2.05635 -0.00171 0.00000 -0.00071 -0.00079 2.05555 A11 2.08946 0.00240 0.00000 0.01669 0.01660 2.10606 A12 2.12001 -0.00066 0.00000 -0.01270 -0.01267 2.10734 A13 2.12018 0.00041 0.00000 0.00063 0.00053 2.12071 A14 2.05357 -0.00002 0.00000 -0.01204 -0.01204 2.04153 A15 2.10884 -0.00039 0.00000 0.01185 0.01186 2.12070 A16 2.10393 0.00127 0.00000 0.00125 0.00115 2.10508 A17 2.06660 -0.00047 0.00000 -0.01318 -0.01316 2.05343 A18 2.11257 -0.00081 0.00000 0.01209 0.01210 2.12467 A19 2.22497 -0.00118 0.00000 -0.03315 -0.03336 2.19161 A20 2.07822 0.00055 0.00000 0.01386 0.01403 2.09225 A21 1.60551 -0.00039 0.00000 -0.00811 -0.00813 1.59739 A22 1.93135 0.00085 0.00000 0.02123 0.02129 1.95264 A23 1.42702 -0.00048 0.00000 -0.00018 -0.00033 1.42669 A24 1.99875 -0.00009 0.00000 -0.00664 -0.00659 1.99216 A25 1.96310 -0.00032 0.00000 -0.05402 -0.05420 1.90890 A26 1.88942 -0.00029 0.00000 0.04411 0.04560 1.93502 A27 1.27509 0.00075 0.00000 0.01197 0.01212 1.28721 A28 2.22553 0.00075 0.00000 0.01376 0.01354 2.23908 A29 1.76253 0.00005 0.00000 0.03372 0.03480 1.79734 A30 2.12684 -0.00104 0.00000 -0.05946 -0.05983 2.06702 A31 1.62634 -0.00145 0.00000 -0.01914 -0.01938 1.60696 A32 2.15286 -0.00045 0.00000 0.00866 0.00821 2.16108 A33 2.12911 0.00078 0.00000 -0.01023 -0.01020 2.11892 A34 1.48273 -0.00015 0.00000 -0.02384 -0.02345 1.45928 A35 1.94982 0.00033 0.00000 0.01757 0.01749 1.96731 A36 1.93373 0.00015 0.00000 0.01308 0.01306 1.94679 D1 -0.01818 0.00045 0.00000 0.02348 0.02354 0.00536 D2 3.11109 0.00024 0.00000 0.01672 0.01674 3.12783 D3 3.12359 0.00041 0.00000 0.02531 0.02535 -3.13424 D4 -0.03032 0.00020 0.00000 0.01855 0.01855 -0.01177 D5 0.03875 -0.00026 0.00000 -0.02271 -0.02277 0.01598 D6 -3.08844 -0.00047 0.00000 -0.03522 -0.03520 -3.12364 D7 -3.10302 -0.00023 0.00000 -0.02449 -0.02451 -3.12753 D8 0.05298 -0.00044 0.00000 -0.03700 -0.03695 0.01603 D9 -0.02999 -0.00022 0.00000 0.00156 0.00159 -0.02841 D10 -2.96959 -0.00021 0.00000 -0.02425 -0.02415 -2.99374 D11 3.12356 -0.00001 0.00000 0.00795 0.00792 3.13148 D12 0.18396 -0.00001 0.00000 -0.01786 -0.01782 0.16615 D13 0.05739 -0.00020 0.00000 -0.02701 -0.02705 0.03033 D14 -2.88798 -0.00032 0.00000 -0.04380 -0.04410 -2.93208 D15 3.00195 0.00020 0.00000 -0.00270 -0.00275 2.99920 D16 0.05658 0.00009 0.00000 -0.01949 -0.01980 0.03679 D17 2.10219 0.00041 0.00000 0.05196 0.05190 2.15409 D18 -2.67912 -0.00072 0.00000 0.01095 0.01080 -2.66832 D19 0.04021 0.00075 0.00000 0.04829 0.04825 0.08847 D20 -0.83558 0.00041 0.00000 0.02693 0.02686 -0.80872 D21 0.66630 -0.00071 0.00000 -0.01407 -0.01424 0.65206 D22 -2.89755 0.00076 0.00000 0.02326 0.02322 -2.87434 D23 -0.03888 0.00028 0.00000 0.02835 0.02843 -0.01046 D24 3.06601 0.00057 0.00000 0.04220 0.04217 3.10819 D25 2.90286 0.00076 0.00000 0.04896 0.04896 2.95182 D26 -0.27543 0.00105 0.00000 0.06281 0.06271 -0.21272 D27 -0.68934 0.00085 0.00000 0.02335 0.02332 -0.66602 D28 2.81479 -0.00014 0.00000 0.01129 0.01134 2.82613 D29 0.72681 0.00004 0.00000 0.01967 0.01971 0.74652 D30 2.65583 0.00083 0.00000 0.00439 0.00426 2.66009 D31 -0.12323 -0.00016 0.00000 -0.00766 -0.00772 -0.13095 D32 -2.21121 0.00002 0.00000 0.00071 0.00065 -2.21056 D33 -0.00889 -0.00004 0.00000 -0.00406 -0.00409 -0.01298 D34 3.11792 0.00017 0.00000 0.00857 0.00865 3.12657 D35 -3.11263 -0.00035 0.00000 -0.01784 -0.01795 -3.13057 D36 0.01418 -0.00014 0.00000 -0.00521 -0.00521 0.00897 D37 -2.51482 -0.00052 0.00000 -0.05422 -0.05368 -2.56850 D38 1.21770 -0.00099 0.00000 -0.06569 -0.06555 1.15215 D39 -0.85436 -0.00009 0.00000 0.00254 0.00270 -0.85167 D40 -0.28773 -0.00162 0.00000 -0.08651 -0.08616 -0.37389 D41 -2.83839 -0.00209 0.00000 -0.09799 -0.09803 -2.93642 D42 1.37273 -0.00119 0.00000 -0.02975 -0.02979 1.34295 D43 1.61489 -0.00089 0.00000 -0.06328 -0.06298 1.55191 D44 -0.93577 -0.00136 0.00000 -0.07475 -0.07485 -1.01062 D45 -3.00783 -0.00046 0.00000 -0.00652 -0.00661 -3.01444 D46 0.88097 -0.00060 0.00000 -0.01037 -0.01036 0.87061 D47 -1.26960 -0.00025 0.00000 -0.02018 -0.02061 -1.29022 D48 3.08686 -0.00038 0.00000 -0.02588 -0.02620 3.06067 D49 2.80719 -0.00089 0.00000 -0.07448 -0.07429 2.73290 D50 0.65662 -0.00053 0.00000 -0.08428 -0.08455 0.57207 D51 -1.27010 -0.00066 0.00000 -0.08998 -0.09013 -1.36023 D52 -0.88735 -0.00088 0.00000 -0.08090 -0.08016 -0.96750 D53 -3.03792 -0.00053 0.00000 -0.09070 -0.09042 -3.12833 D54 1.31855 -0.00066 0.00000 -0.09640 -0.09600 1.22255 Item Value Threshold Converged? Maximum Force 0.018772 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.280317 0.001800 NO RMS Displacement 0.041304 0.001200 NO Predicted change in Energy=-2.467543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309981 -2.879267 0.524475 2 6 0 0.224580 -3.534826 0.063189 3 6 0 -0.950591 -2.814961 -0.421888 4 6 0 -0.937289 -1.361842 -0.362217 5 6 0 0.270599 -0.711565 0.145074 6 6 0 1.336784 -1.427947 0.557546 7 1 0 2.192022 -3.410210 0.881263 8 1 0 0.191538 -4.623458 0.019154 9 1 0 0.278647 0.378452 0.154093 10 1 0 2.243697 -0.947063 0.923201 11 6 0 -2.090237 -0.640516 -0.568992 12 1 0 -2.861235 -0.878491 -1.291409 13 1 0 -2.147519 0.393346 -0.241784 14 16 0 -3.353269 -2.156024 0.765421 15 8 0 -4.681337 -2.245832 0.251211 16 8 0 -2.935524 -2.103703 2.125432 17 6 0 -2.119469 -3.471323 -0.730849 18 1 0 -2.843075 -3.109099 -1.456506 19 1 0 -2.235935 -4.533679 -0.548737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349310 0.000000 3 C 2.451514 1.461004 0.000000 4 C 2.852898 2.500554 1.454404 0.000000 5 C 2.433761 2.824823 2.497404 1.462600 0.000000 6 C 1.451945 2.433172 2.848716 2.453924 1.349106 7 H 1.089584 2.134385 3.453771 3.941401 3.393601 8 H 2.132713 1.090022 2.183950 3.472438 3.914717 9 H 3.437087 3.914707 3.469966 2.184881 1.090084 10 H 2.182710 3.393077 3.937230 3.455867 2.134024 11 C 4.215348 3.759663 2.459399 1.375629 2.467485 12 H 4.969867 4.291073 2.855966 2.190569 3.449598 13 H 4.821976 4.598956 3.429039 2.135380 2.686593 14 S 4.725150 3.898107 2.759849 2.781951 3.950154 15 O 6.030904 5.075912 3.833463 3.895591 5.185259 16 O 4.603137 4.035743 3.306764 3.275927 4.017349 17 C 3.699662 2.475701 1.375698 2.446088 3.754455 18 H 4.607058 3.449816 2.176798 2.807561 4.243607 19 H 4.057386 2.725123 2.149928 3.432465 4.623055 6 7 8 9 10 6 C 0.000000 7 H 2.183024 0.000000 8 H 3.436967 2.493418 0.000000 9 H 2.132019 4.306244 5.004488 0.000000 10 H 1.089699 2.464046 4.306336 2.491974 0.000000 11 C 3.692371 5.302092 4.627768 2.678201 4.593865 12 H 4.619945 6.055205 5.006174 3.678076 5.565027 13 H 4.012032 5.878765 5.541443 2.458297 4.736735 14 S 4.750780 5.686533 4.383013 4.470806 5.728221 15 O 6.081164 6.999700 5.426958 5.612285 7.077744 16 O 4.600818 5.435682 4.534764 4.514219 5.441278 17 C 4.216757 4.603433 2.688991 4.621131 5.305185 18 H 4.934968 5.559500 3.698612 4.949970 6.017696 19 H 4.861456 4.786845 2.494632 5.562924 5.924316 11 12 13 14 15 11 C 0.000000 12 H 1.083031 0.000000 13 H 1.085917 1.796850 0.000000 14 S 2.381737 2.470777 2.994592 0.000000 15 O 3.156513 2.749922 3.691685 1.426969 0.000000 16 O 3.180463 3.630629 3.529861 1.423685 2.565301 17 C 2.835581 2.754491 3.895592 2.343310 3.004902 18 H 2.729167 2.236784 3.771800 2.470954 2.653439 19 H 3.895941 3.781926 4.937369 2.937464 3.442986 16 17 18 19 16 O 0.000000 17 C 3.270271 0.000000 18 H 3.721512 1.086918 0.000000 19 H 3.680406 1.084126 1.795018 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.841612 -0.758585 0.476304 2 6 0 1.780657 -1.434061 -0.012309 3 6 0 0.648116 -0.737851 -0.618258 4 6 0 0.674894 0.715945 -0.650691 5 6 0 1.855023 1.388164 -0.107906 6 6 0 2.883565 0.691597 0.418383 7 1 0 3.692241 -1.272263 0.923248 8 1 0 1.737526 -2.522978 0.011143 9 1 0 1.875502 2.476401 -0.167952 10 1 0 3.770536 1.187989 0.811220 11 6 0 -0.453507 1.431378 -0.978142 12 1 0 -1.178813 1.153332 -1.732845 13 1 0 -0.519525 2.484594 -0.722028 14 16 0 -1.818465 0.014889 0.364661 15 8 0 -3.111361 -0.097557 -0.228649 16 8 0 -1.489218 0.151512 1.742996 17 6 0 -0.506026 -1.403662 -0.960600 18 1 0 -1.176656 -1.083354 -1.753726 19 1 0 -0.646753 -2.451134 -0.719090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0083553 0.6966559 0.6491760 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 337.4153359741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003720 -0.001143 -0.005604 Ang= -0.78 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) = 0.463318726247E-02 A.U. after 17 cycles NFock= 16 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 0.004802980 0.004602427 0.001856928 2 6 -0.006861633 -0.001914845 -0.002482839 3 6 0.000761366 -0.002838756 -0.000954304 4 6 0.001545746 0.003675502 0.000797322 5 6 -0.006331554 0.002162861 -0.002235448 6 6 0.004703234 -0.004869429 0.001762994 7 1 0.000204641 0.000128882 -0.000116915 8 1 -0.000301307 -0.000041111 0.000179531 9 1 -0.000338576 0.000068260 0.000423029 10 1 0.000120677 -0.000134101 0.000053830 11 6 0.000586511 -0.000479245 0.001615118 12 1 0.000499796 -0.000936555 -0.000664471 13 1 -0.000860474 -0.000033494 -0.000882821 14 16 -0.000351461 0.001049850 -0.000705536 15 8 0.000112218 0.001009031 0.000467420 16 8 0.000560749 -0.001204486 -0.000117210 17 6 0.001105907 -0.000370719 0.000681669 18 1 -0.000104831 0.000087533 -0.000006512 19 1 0.000146012 0.000038395 0.000328215 ------------------------------------------------------------------- Cartesian Forces: Max 0.006861633 RMS 0.002064433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005981698 RMS 0.000953786 Search for a saddle point. Step number 30 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 13 15 16 17 19 20 23 24 25 26 27 28 29 30 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 0 0 0 0 0 0 Eigenvalues --- -0.05355 -0.00288 0.00635 0.00729 0.01018 Eigenvalues --- 0.01226 0.01321 0.01652 0.01912 0.02095 Eigenvalues --- 0.02401 0.02722 0.02777 0.02856 0.03035 Eigenvalues --- 0.03418 0.03857 0.04282 0.04755 0.05310 Eigenvalues --- 0.05731 0.06585 0.06844 0.07806 0.10148 Eigenvalues --- 0.10845 0.10969 0.11015 0.12213 0.13585 Eigenvalues --- 0.14680 0.15478 0.15671 0.24935 0.25008 Eigenvalues --- 0.26430 0.26519 0.26600 0.26859 0.27806 Eigenvalues --- 0.28306 0.29887 0.40396 0.41235 0.42410 Eigenvalues --- 0.46753 0.52639 0.53549 0.55466 0.57096 Eigenvalues --- 0.71280 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D18 D27 1 0.58861 0.52465 -0.27616 -0.21465 0.19121 D30 A27 A34 A23 D20 1 0.17728 -0.15454 -0.12722 -0.12592 -0.12149 RFO step: Lambda0=2.363678206D-05 Lambda=-4.28751324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08766494 RMS(Int)= 0.00715089 Iteration 2 RMS(Cart)= 0.00761783 RMS(Int)= 0.00070419 Iteration 3 RMS(Cart)= 0.00007436 RMS(Int)= 0.00070079 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00070079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54983 0.00593 0.00000 0.04180 0.04190 2.59172 R2 2.74378 -0.00200 0.00000 -0.02754 -0.02738 2.71640 R3 2.05902 0.00006 0.00000 -0.00087 -0.00087 2.05814 R4 2.76090 -0.00232 0.00000 -0.02364 -0.02368 2.73721 R5 2.05984 0.00004 0.00000 -0.00062 -0.00062 2.05923 R6 2.74842 0.00207 0.00000 0.03309 0.03325 2.78168 R7 2.59969 -0.00132 0.00000 -0.01013 -0.01010 2.58960 R8 2.76391 -0.00185 0.00000 -0.02708 -0.02719 2.73673 R9 2.59956 -0.00075 0.00000 -0.01447 -0.01418 2.58538 R10 2.54944 0.00598 0.00000 0.04260 0.04266 2.59210 R11 2.05996 0.00007 0.00000 -0.00079 -0.00079 2.05917 R12 2.05923 0.00006 0.00000 -0.00127 -0.00127 2.05796 R13 2.04663 0.00029 0.00000 0.00832 0.00832 2.05495 R14 2.05209 -0.00025 0.00000 -0.00444 -0.00444 2.04765 R15 4.50083 -0.00068 0.00000 0.00735 0.00690 4.50773 R16 2.69658 -0.00034 0.00000 -0.00595 -0.00595 2.69063 R17 2.69037 0.00001 0.00000 -0.00310 -0.00310 2.68728 R18 4.42821 0.00006 0.00000 0.09672 0.09680 4.52501 R19 2.05398 0.00010 0.00000 -0.00687 -0.00687 2.04711 R20 2.04870 0.00000 0.00000 0.00422 0.00422 2.05292 A1 2.10398 -0.00036 0.00000 -0.00068 -0.00109 2.10288 A2 2.12514 0.00036 0.00000 -0.00542 -0.00522 2.11992 A3 2.05407 -0.00001 0.00000 0.00611 0.00630 2.06037 A4 2.11900 -0.00004 0.00000 0.00307 0.00248 2.12148 A5 2.12166 0.00024 0.00000 -0.00754 -0.00725 2.11441 A6 2.04238 -0.00019 0.00000 0.00432 0.00459 2.04697 A7 2.06157 0.00053 0.00000 -0.00385 -0.00439 2.05718 A8 2.12106 -0.00078 0.00000 -0.02289 -0.02237 2.09869 A9 2.08711 0.00021 0.00000 0.03048 0.03020 2.11731 A10 2.05555 0.00039 0.00000 0.00430 0.00338 2.05893 A11 2.10606 -0.00046 0.00000 -0.01389 -0.01399 2.09207 A12 2.10734 0.00004 0.00000 0.01309 0.01388 2.12121 A13 2.12071 -0.00010 0.00000 0.00082 0.00005 2.12076 A14 2.04153 -0.00011 0.00000 0.00587 0.00621 2.04775 A15 2.12070 0.00021 0.00000 -0.00642 -0.00608 2.11462 A16 2.10508 -0.00042 0.00000 -0.00232 -0.00281 2.10226 A17 2.05343 0.00003 0.00000 0.00721 0.00740 2.06083 A18 2.12467 0.00039 0.00000 -0.00486 -0.00468 2.11999 A19 2.19161 -0.00021 0.00000 -0.01821 -0.01833 2.17328 A20 2.09225 0.00014 0.00000 0.02351 0.02384 2.11609 A21 1.59739 0.00007 0.00000 0.01159 0.01088 1.60827 A22 1.95264 0.00001 0.00000 -0.00162 -0.00182 1.95083 A23 1.42669 0.00017 0.00000 -0.01012 -0.01041 1.41628 A24 1.99216 -0.00014 0.00000 -0.02249 -0.02171 1.97046 A25 1.90890 -0.00027 0.00000 -0.12303 -0.12105 1.78785 A26 1.93502 0.00020 0.00000 0.11314 0.11614 2.05116 A27 1.28721 0.00024 0.00000 -0.00163 -0.00133 1.28587 A28 2.23908 0.00011 0.00000 0.03067 0.03029 2.26936 A29 1.79734 0.00025 0.00000 0.09358 0.09549 1.89283 A30 2.06702 -0.00049 0.00000 -0.13980 -0.13679 1.93023 A31 1.60696 -0.00011 0.00000 -0.00087 -0.00206 1.60490 A32 2.16108 -0.00015 0.00000 0.03248 0.03176 2.19284 A33 2.11892 0.00009 0.00000 -0.03049 -0.03026 2.08865 A34 1.45928 -0.00011 0.00000 -0.03842 -0.03732 1.42196 A35 1.96731 0.00006 0.00000 0.00388 0.00420 1.97151 A36 1.94679 0.00011 0.00000 0.01404 0.01362 1.96040 D1 0.00536 0.00030 0.00000 0.05767 0.05770 0.06306 D2 3.12783 0.00027 0.00000 0.04833 0.04858 -3.10677 D3 -3.13424 0.00016 0.00000 0.05213 0.05208 -3.08216 D4 -0.01177 0.00013 0.00000 0.04279 0.04296 0.03119 D5 0.01598 -0.00012 0.00000 -0.04792 -0.04800 -0.03202 D6 -3.12364 -0.00021 0.00000 -0.06457 -0.06461 3.09493 D7 -3.12753 0.00002 0.00000 -0.04261 -0.04257 3.11309 D8 0.01603 -0.00007 0.00000 -0.05926 -0.05918 -0.04315 D9 -0.02841 -0.00020 0.00000 0.00169 0.00169 -0.02671 D10 -2.99374 0.00005 0.00000 -0.02577 -0.02503 -3.01876 D11 3.13148 -0.00018 0.00000 0.01075 0.01060 -3.14111 D12 0.16615 0.00008 0.00000 -0.01671 -0.01612 0.15003 D13 0.03033 -0.00007 0.00000 -0.06846 -0.06873 -0.03839 D14 -2.93208 0.00010 0.00000 -0.09163 -0.09175 -3.02383 D15 2.99920 -0.00043 0.00000 -0.04703 -0.04722 2.95198 D16 0.03679 -0.00025 0.00000 -0.07019 -0.07024 -0.03346 D17 2.15409 0.00007 0.00000 0.08595 0.08596 2.24005 D18 -2.66832 -0.00013 0.00000 0.03788 0.03721 -2.63111 D19 0.08847 0.00005 0.00000 0.09311 0.09304 0.18151 D20 -0.80872 0.00030 0.00000 0.06159 0.06195 -0.74676 D21 0.65206 0.00010 0.00000 0.01351 0.01320 0.66526 D22 -2.87434 0.00028 0.00000 0.06874 0.06904 -2.80530 D23 -0.01046 0.00028 0.00000 0.07995 0.08022 0.06976 D24 3.10819 0.00036 0.00000 0.09256 0.09271 -3.08229 D25 2.95182 0.00005 0.00000 0.10024 0.10063 3.05245 D26 -0.21272 0.00014 0.00000 0.11284 0.11312 -0.09961 D27 -0.66602 -0.00008 0.00000 0.04929 0.04910 -0.61692 D28 2.82613 0.00013 0.00000 0.03568 0.03528 2.86141 D29 0.74652 0.00020 0.00000 0.04675 0.04552 0.79204 D30 2.66009 0.00006 0.00000 0.02645 0.02646 2.68654 D31 -0.13095 0.00028 0.00000 0.01284 0.01263 -0.11831 D32 -2.21056 0.00034 0.00000 0.02391 0.02288 -2.18768 D33 -0.01298 -0.00018 0.00000 -0.02290 -0.02285 -0.03582 D34 3.12657 -0.00009 0.00000 -0.00555 -0.00565 3.12092 D35 -3.13057 -0.00026 0.00000 -0.03625 -0.03597 3.11664 D36 0.00897 -0.00017 0.00000 -0.01890 -0.01877 -0.00981 D37 -2.56850 -0.00062 0.00000 -0.13579 -0.13489 -2.70339 D38 1.15215 -0.00071 0.00000 -0.17249 -0.17359 0.97856 D39 -0.85167 -0.00021 0.00000 -0.00465 -0.00429 -0.85596 D40 -0.37389 -0.00086 0.00000 -0.15535 -0.15452 -0.52841 D41 -2.93642 -0.00094 0.00000 -0.19205 -0.19323 -3.12964 D42 1.34295 -0.00045 0.00000 -0.02422 -0.02392 1.31902 D43 1.55191 -0.00078 0.00000 -0.16168 -0.16074 1.39116 D44 -1.01062 -0.00086 0.00000 -0.19838 -0.19945 -1.21007 D45 -3.01444 -0.00037 0.00000 -0.03055 -0.03015 -3.04459 D46 0.87061 0.00003 0.00000 -0.03505 -0.03538 0.83523 D47 -1.29022 0.00016 0.00000 -0.06905 -0.06953 -1.35975 D48 3.06067 0.00009 0.00000 -0.06886 -0.06943 2.99123 D49 2.73290 -0.00028 0.00000 -0.18683 -0.18758 2.54532 D50 0.57207 -0.00014 0.00000 -0.22083 -0.22173 0.35034 D51 -1.36023 -0.00022 0.00000 -0.22063 -0.22163 -1.58187 D52 -0.96750 -0.00039 0.00000 -0.18561 -0.18431 -1.15181 D53 -3.12833 -0.00025 0.00000 -0.21961 -0.21846 2.93640 D54 1.22255 -0.00033 0.00000 -0.21942 -0.21836 1.00419 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.562018 0.001800 NO RMS Displacement 0.089695 0.001200 NO Predicted change in Energy=-3.029383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351516 -2.864744 0.462067 2 6 0 0.231644 -3.532386 0.036505 3 6 0 -0.954623 -2.823236 -0.397017 4 6 0 -0.937999 -1.352604 -0.335795 5 6 0 0.243649 -0.708410 0.199035 6 6 0 1.351467 -1.430824 0.562850 7 1 0 2.261231 -3.397375 0.735768 8 1 0 0.209135 -4.620712 -0.013265 9 1 0 0.222720 0.377048 0.292405 10 1 0 2.246611 -0.943983 0.947137 11 6 0 -2.079210 -0.646669 -0.602373 12 1 0 -2.823636 -0.934686 -1.340875 13 1 0 -2.173807 0.395620 -0.321650 14 16 0 -3.400433 -2.096959 0.754497 15 8 0 -4.698415 -1.948425 0.188424 16 8 0 -3.008117 -2.266207 2.110838 17 6 0 -2.105527 -3.511309 -0.679596 18 1 0 -2.862617 -3.209103 -1.393030 19 1 0 -2.181219 -4.563043 -0.418246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371481 0.000000 3 C 2.461306 1.448471 0.000000 4 C 2.857452 2.501624 1.472000 0.000000 5 C 2.438510 2.828675 2.502723 1.448213 0.000000 6 C 1.437457 2.438771 2.859756 2.460759 1.371679 7 H 1.089123 2.150911 3.457536 3.945175 3.404299 8 H 2.148115 1.089696 2.175436 3.478574 3.918210 9 H 3.436886 3.917811 3.478973 2.175684 1.089668 10 H 2.173893 3.404288 3.947942 3.457546 2.151048 11 C 4.221702 3.751743 2.458517 1.368126 2.457995 12 H 4.940406 4.240278 2.819698 2.177261 3.439587 13 H 4.865397 4.619925 3.442836 2.140959 2.708152 14 S 4.822450 3.970888 2.799187 2.793990 3.939028 15 O 6.125046 5.180492 3.888961 3.843246 5.095267 16 O 4.699265 4.049954 3.288838 3.332578 4.081140 17 C 3.697646 2.444507 1.370356 2.478170 3.761231 18 H 4.617238 3.423819 2.186636 2.875498 4.293836 19 H 4.017385 2.662886 2.128830 3.443735 4.595565 6 7 8 9 10 6 C 0.000000 7 H 2.173682 0.000000 8 H 3.436890 2.503738 0.000000 9 H 2.148398 4.312582 5.007118 0.000000 10 H 1.089025 2.462524 4.311847 2.503983 0.000000 11 C 3.707045 5.310031 4.623482 2.673481 4.604574 12 H 4.615388 6.019398 4.954497 3.697098 5.562597 13 H 4.067652 5.930809 5.562113 2.474014 4.790036 14 S 4.802189 5.809119 4.470768 4.411516 5.766764 15 O 6.083517 7.129917 5.591587 5.443914 7.058183 16 O 4.701075 5.562049 4.517324 4.553219 5.542080 17 C 4.221717 4.591820 2.651873 4.635174 5.308345 18 H 4.974560 5.551670 3.651308 5.021999 6.058990 19 H 4.822158 4.735598 2.425103 5.539715 5.879417 11 12 13 14 15 11 C 0.000000 12 H 1.087432 0.000000 13 H 1.083569 1.797446 0.000000 14 S 2.385386 2.464580 2.979204 0.000000 15 O 3.029879 2.623207 3.482581 1.423819 0.000000 16 O 3.293522 3.704228 3.701134 1.422047 2.579490 17 C 2.865801 2.755350 3.923886 2.394534 3.149466 18 H 2.793731 2.275349 3.823133 2.477496 2.731384 19 H 3.922027 3.798542 4.959609 2.990549 3.679749 16 17 18 19 16 O 0.000000 17 C 3.186137 0.000000 18 H 3.631434 1.083283 0.000000 19 H 3.515037 1.086360 1.802127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921231 -0.699705 0.383498 2 6 0 1.843077 -1.394889 -0.101542 3 6 0 0.674575 -0.715069 -0.621651 4 6 0 0.660947 0.756385 -0.583948 5 6 0 1.794151 1.430983 0.014456 6 6 0 2.889086 0.735344 0.460222 7 1 0 3.820891 -1.210753 0.723543 8 1 0 1.843264 -2.484085 -0.134549 9 1 0 1.747876 2.517164 0.088243 10 1 0 3.748891 1.244896 0.892734 11 6 0 -0.473249 1.436420 -0.934547 12 1 0 -1.163504 1.123011 -1.714183 13 1 0 -0.604274 2.480946 -0.677801 14 16 0 -1.852653 -0.017455 0.359115 15 8 0 -3.114098 0.097757 -0.291071 16 8 0 -1.545186 -0.158288 1.740364 17 6 0 -0.443349 -1.429056 -0.965662 18 1 0 -1.158397 -1.152270 -1.730906 19 1 0 -0.516837 -2.477871 -0.692231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0171958 0.6865586 0.6372072 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 336.6665316325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999476 -0.031149 0.002723 -0.008326 Ang= -3.71 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) = 0.558670851296E-02 A.U. after 18 cycles NFock= 17 Conv=0.53D-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 -0.013903593 -0.012741714 -0.005559152 2 6 0.019205151 0.006075077 0.007926942 3 6 -0.001560708 0.008020061 -0.001486917 4 6 -0.002736735 -0.010357466 -0.002970853 5 6 0.017589824 -0.006739110 0.007636381 6 6 -0.014316751 0.013453981 -0.004110948 7 1 -0.000737659 -0.000551539 0.000365015 8 1 0.000936082 0.000199250 0.000057708 9 1 0.000875754 -0.000239832 -0.000391517 10 1 -0.000372817 0.000570924 -0.000545639 11 6 -0.002016186 0.001923897 -0.001499076 12 1 0.000609310 -0.000018762 0.000349822 13 1 -0.000178540 0.000558934 -0.000369851 14 16 0.001009908 -0.000713895 0.001914987 15 8 -0.001368600 -0.000887767 0.000510021 16 8 -0.000429867 0.000931390 -0.000010562 17 6 -0.001594413 -0.000466249 -0.000178642 18 1 0.000062580 0.001201199 0.000382746 19 1 -0.001072740 -0.000218379 -0.002020465 ------------------------------------------------------------------- Cartesian Forces: Max 0.019205151 RMS 0.005769222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017759567 RMS 0.002715104 Search for a saddle point. Step number 31 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 16 17 21 22 23 24 25 26 27 28 30 31 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 0 0 0 0 0 0 0 Eigenvalues --- -0.05455 -0.00384 0.00511 0.00649 0.00996 Eigenvalues --- 0.01224 0.01294 0.01702 0.01941 0.02122 Eigenvalues --- 0.02434 0.02712 0.02777 0.02827 0.03035 Eigenvalues --- 0.03391 0.03855 0.04235 0.04738 0.05207 Eigenvalues --- 0.05678 0.06569 0.06772 0.07776 0.10255 Eigenvalues --- 0.10845 0.10969 0.11016 0.12329 0.13594 Eigenvalues --- 0.14771 0.15485 0.15677 0.24943 0.25012 Eigenvalues --- 0.26433 0.26520 0.26612 0.26860 0.27819 Eigenvalues --- 0.28305 0.31317 0.40400 0.41423 0.42410 Eigenvalues --- 0.46833 0.52802 0.53534 0.56045 0.57232 Eigenvalues --- 0.71731 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D18 D27 1 -0.57011 -0.54897 0.28541 0.21157 -0.18170 D30 A27 A34 A23 D20 1 -0.16874 0.15205 0.13741 0.11959 0.11253 RFO step: Lambda0=1.930467085D-04 Lambda=-4.99762677D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.06536457 RMS(Int)= 0.00228107 Iteration 2 RMS(Cart)= 0.00236831 RMS(Int)= 0.00081170 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00081169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59172 -0.01750 0.00000 -0.03447 -0.03433 2.55739 R2 2.71640 0.00519 0.00000 0.02082 0.02091 2.73731 R3 2.05814 -0.00025 0.00000 0.00073 0.00073 2.05888 R4 2.73721 0.00625 0.00000 0.02229 0.02232 2.75954 R5 2.05923 -0.00022 0.00000 0.00032 0.00032 2.05955 R6 2.78168 -0.00641 0.00000 -0.02044 -0.01997 2.76171 R7 2.58960 0.00286 0.00000 -0.00161 -0.00078 2.58881 R8 2.73673 0.00483 0.00000 0.01394 0.01383 2.75056 R9 2.58538 0.00249 0.00000 0.01284 0.01255 2.59793 R10 2.59210 -0.01776 0.00000 -0.03363 -0.03366 2.55843 R11 2.05917 -0.00029 0.00000 0.00026 0.00026 2.05944 R12 2.05796 -0.00024 0.00000 0.00060 0.00060 2.05856 R13 2.05495 -0.00065 0.00000 0.00264 0.00264 2.05759 R14 2.04765 0.00046 0.00000 -0.00039 -0.00039 2.04726 R15 4.50773 0.00118 0.00000 -0.18685 -0.18648 4.32125 R16 2.69063 0.00095 0.00000 -0.00161 -0.00161 2.68902 R17 2.68728 -0.00024 0.00000 -0.00003 -0.00003 2.68725 R18 4.52501 0.00067 0.00000 0.13047 0.12949 4.65450 R19 2.04711 0.00004 0.00000 -0.00114 -0.00114 2.04597 R20 2.05292 -0.00020 0.00000 -0.00460 -0.00460 2.04832 A1 2.10288 0.00106 0.00000 0.00252 0.00263 2.10552 A2 2.11992 -0.00128 0.00000 0.00136 0.00129 2.12122 A3 2.06037 0.00022 0.00000 -0.00390 -0.00397 2.05640 A4 2.12148 0.00011 0.00000 -0.00065 -0.00065 2.12083 A5 2.11441 -0.00097 0.00000 0.00247 0.00245 2.11686 A6 2.04697 0.00087 0.00000 -0.00166 -0.00166 2.04531 A7 2.05718 -0.00164 0.00000 -0.00619 -0.00677 2.05041 A8 2.09869 0.00251 0.00000 0.01581 0.01598 2.11467 A9 2.11731 -0.00089 0.00000 -0.00773 -0.00737 2.10993 A10 2.05893 -0.00098 0.00000 0.00481 0.00499 2.06392 A11 2.09207 0.00110 0.00000 -0.00833 -0.00896 2.08310 A12 2.12121 -0.00010 0.00000 0.00002 0.00018 2.12139 A13 2.12076 0.00023 0.00000 -0.00371 -0.00395 2.11681 A14 2.04775 0.00058 0.00000 -0.00018 -0.00006 2.04769 A15 2.11462 -0.00081 0.00000 0.00390 0.00402 2.11865 A16 2.10226 0.00125 0.00000 0.00109 0.00101 2.10327 A17 2.06083 0.00013 0.00000 -0.00323 -0.00319 2.05764 A18 2.11999 -0.00137 0.00000 0.00206 0.00209 2.12209 A19 2.17328 -0.00036 0.00000 -0.04222 -0.04613 2.12715 A20 2.11609 0.00045 0.00000 0.01277 0.01281 2.12890 A21 1.60827 -0.00045 0.00000 0.01412 0.01408 1.62235 A22 1.95083 -0.00013 0.00000 0.00869 0.00998 1.96080 A23 1.41628 0.00061 0.00000 0.09996 0.10361 1.51989 A24 1.97046 -0.00013 0.00000 -0.05875 -0.05914 1.91132 A25 1.78785 0.00038 0.00000 0.05009 0.05025 1.83810 A26 2.05116 0.00061 0.00000 -0.06801 -0.06809 1.98307 A27 1.28587 -0.00120 0.00000 -0.00485 -0.00645 1.27942 A28 2.26936 -0.00087 0.00000 0.00678 0.00694 2.27630 A29 1.89283 0.00002 0.00000 0.03189 0.03233 1.92516 A30 1.93023 0.00095 0.00000 -0.01944 -0.02058 1.90964 A31 1.60490 0.00028 0.00000 -0.04542 -0.04477 1.56014 A32 2.19284 0.00001 0.00000 0.00148 -0.00101 2.19182 A33 2.08865 0.00022 0.00000 0.02269 0.02275 2.11140 A34 1.42196 0.00004 0.00000 -0.04898 -0.04924 1.37272 A35 1.97151 -0.00028 0.00000 0.05326 0.05355 2.02505 A36 1.96040 -0.00026 0.00000 -0.01042 -0.00936 1.95104 D1 0.06306 -0.00033 0.00000 0.01030 0.01022 0.07328 D2 -3.10677 -0.00011 0.00000 0.01755 0.01719 -3.08958 D3 -3.08216 -0.00037 0.00000 0.00311 0.00323 -3.07893 D4 0.03119 -0.00014 0.00000 0.01036 0.01020 0.04139 D5 -0.03202 0.00019 0.00000 -0.01289 -0.01264 -0.04466 D6 3.09493 0.00034 0.00000 -0.01869 -0.01853 3.07640 D7 3.11309 0.00023 0.00000 -0.00594 -0.00592 3.10717 D8 -0.04315 0.00038 0.00000 -0.01175 -0.01180 -0.05495 D9 -0.02671 0.00021 0.00000 0.01498 0.01465 -0.01206 D10 -3.01876 0.00043 0.00000 0.00173 0.00097 -3.01779 D11 -3.14111 0.00002 0.00000 0.00794 0.00789 -3.13322 D12 0.15003 0.00024 0.00000 -0.00531 -0.00579 0.14424 D13 -0.03839 0.00012 0.00000 -0.03706 -0.03653 -0.07492 D14 -3.02383 0.00001 0.00000 -0.01235 -0.01180 -3.03563 D15 2.95198 0.00020 0.00000 -0.02154 -0.02078 2.93119 D16 -0.03346 0.00009 0.00000 0.00317 0.00394 -0.02951 D17 2.24005 -0.00121 0.00000 0.02464 0.02551 2.26557 D18 -2.63111 -0.00095 0.00000 -0.06860 -0.06798 -2.69909 D19 0.18151 -0.00114 0.00000 -0.01691 -0.01659 0.16492 D20 -0.74676 -0.00093 0.00000 0.01070 0.01123 -0.73553 D21 0.66526 -0.00067 0.00000 -0.08254 -0.08227 0.58299 D22 -2.80530 -0.00086 0.00000 -0.03085 -0.03088 -2.83618 D23 0.06976 -0.00024 0.00000 0.03579 0.03547 0.10524 D24 -3.08229 -0.00051 0.00000 0.03672 0.03669 -3.04561 D25 3.05245 -0.00002 0.00000 0.00987 0.00933 3.06178 D26 -0.09961 -0.00029 0.00000 0.01081 0.01054 -0.08907 D27 -0.61692 0.00026 0.00000 -0.07881 -0.07737 -0.69429 D28 2.86141 0.00041 0.00000 -0.00169 -0.00145 2.85996 D29 0.79204 0.00072 0.00000 0.05563 0.05655 0.84859 D30 2.68654 0.00022 0.00000 -0.05359 -0.05220 2.63434 D31 -0.11831 0.00037 0.00000 0.02352 0.02372 -0.09459 D32 -2.18768 0.00068 0.00000 0.08084 0.08172 -2.10597 D33 -0.03582 0.00001 0.00000 -0.01093 -0.01083 -0.04665 D34 3.12092 -0.00016 0.00000 -0.00488 -0.00468 3.11624 D35 3.11664 0.00028 0.00000 -0.01188 -0.01207 3.10457 D36 -0.00981 0.00011 0.00000 -0.00582 -0.00592 -0.01572 D37 -2.70339 0.00023 0.00000 -0.04920 -0.04974 -2.75312 D38 0.97856 0.00042 0.00000 -0.04178 -0.04204 0.93652 D39 -0.85596 -0.00001 0.00000 -0.02846 -0.02852 -0.88448 D40 -0.52841 -0.00009 0.00000 -0.10051 -0.09902 -0.62743 D41 -3.12964 0.00009 0.00000 -0.09309 -0.09133 3.06221 D42 1.31902 -0.00034 0.00000 -0.07977 -0.07781 1.24121 D43 1.39116 0.00001 0.00000 -0.05110 -0.05170 1.33946 D44 -1.21007 0.00019 0.00000 -0.04369 -0.04400 -1.25408 D45 -3.04459 -0.00024 0.00000 -0.03037 -0.03049 -3.07508 D46 0.83523 0.00071 0.00000 0.02990 0.03069 0.86592 D47 -1.35975 0.00075 0.00000 0.01790 0.01680 -1.34295 D48 2.99123 0.00102 0.00000 0.04862 0.04903 3.04026 D49 2.54532 0.00077 0.00000 0.07479 0.07550 2.62082 D50 0.35034 0.00081 0.00000 0.06279 0.06161 0.41195 D51 -1.58187 0.00108 0.00000 0.09351 0.09384 -1.48803 D52 -1.15181 0.00054 0.00000 0.10168 0.10231 -1.04950 D53 2.93640 0.00058 0.00000 0.08967 0.08842 3.02481 D54 1.00419 0.00085 0.00000 0.12040 0.12065 1.12484 Item Value Threshold Converged? Maximum Force 0.017760 0.000450 NO RMS Force 0.002715 0.000300 NO Maximum Displacement 0.293381 0.001800 NO RMS Displacement 0.065430 0.001200 NO Predicted change in Energy=-2.206695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344359 -2.870466 0.456629 2 6 0 0.254854 -3.544622 0.020795 3 6 0 -0.952786 -2.846222 -0.410797 4 6 0 -0.949091 -1.386479 -0.340667 5 6 0 0.211706 -0.727482 0.239719 6 6 0 1.314178 -1.428808 0.594187 7 1 0 2.265238 -3.387653 0.724085 8 1 0 0.249831 -4.632719 -0.041055 9 1 0 0.160699 0.353431 0.368963 10 1 0 2.194433 -0.937740 1.007310 11 6 0 -2.105121 -0.695609 -0.616847 12 1 0 -2.774174 -0.993080 -1.422719 13 1 0 -2.233397 0.343171 -0.337282 14 16 0 -3.364389 -2.018030 0.759549 15 8 0 -4.701753 -1.879377 0.293639 16 8 0 -2.854229 -2.110957 2.083661 17 6 0 -2.098865 -3.532910 -0.713620 18 1 0 -2.880508 -3.191169 -1.380288 19 1 0 -2.188615 -4.591287 -0.497585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353314 0.000000 3 C 2.455584 1.460284 0.000000 4 C 2.845666 2.497543 1.461432 0.000000 5 C 2.433585 2.825963 2.503652 1.455533 0.000000 6 C 1.448520 2.434669 2.856254 2.449109 1.353865 7 H 1.089510 2.135626 3.454965 3.933231 3.395307 8 H 2.133358 1.089865 2.185078 3.473508 3.915503 9 H 3.435440 3.914703 3.476443 2.182314 1.089806 10 H 2.182041 3.395734 3.944404 3.449660 2.136494 11 C 4.216784 3.754057 2.448565 1.374766 2.470305 12 H 4.900903 4.215343 2.788472 2.157899 3.427787 13 H 4.874228 4.629746 3.437673 2.154331 2.730890 14 S 4.794864 3.996894 2.805609 2.728186 3.837212 15 O 6.128972 5.235975 3.935197 3.837677 5.046965 16 O 4.566424 3.997150 3.221555 3.167299 3.835894 17 C 3.696499 2.465663 1.369941 2.463380 3.757395 18 H 4.618075 3.452311 2.185180 2.840438 4.272700 19 H 4.043965 2.708277 2.140107 3.439744 4.608053 6 7 8 9 10 6 C 0.000000 7 H 2.181389 0.000000 8 H 3.435318 2.489476 0.000000 9 H 2.134858 4.307076 5.003773 0.000000 10 H 1.089342 2.467246 4.305045 2.492124 0.000000 11 C 3.700782 5.305208 4.623653 2.684444 4.602464 12 H 4.579563 5.978162 4.929562 3.692789 5.531289 13 H 4.073431 5.939971 5.568990 2.496114 4.801493 14 S 4.718424 5.793947 4.532125 4.266454 5.668237 15 O 6.040263 7.141368 5.675482 5.351125 6.996670 16 O 4.478781 5.448609 4.528674 4.254784 5.293765 17 C 4.217401 4.597117 2.679235 4.623987 5.303669 18 H 4.959824 5.562885 3.697382 4.987284 6.044302 19 H 4.843842 4.772632 2.481160 5.542600 5.901205 11 12 13 14 15 11 C 0.000000 12 H 1.088831 0.000000 13 H 1.083363 1.804488 0.000000 14 S 2.286706 2.482171 2.838565 0.000000 15 O 2.995462 2.728914 3.380911 1.422968 0.000000 16 O 3.139604 3.681135 3.502733 1.422030 2.582857 17 C 2.838957 2.722058 3.896630 2.463055 3.244036 18 H 2.722478 2.201068 3.741412 2.487830 2.799958 19 H 3.898398 3.761097 4.937264 3.095882 3.781053 16 17 18 19 16 O 0.000000 17 C 3.227585 0.000000 18 H 3.628566 1.082681 0.000000 19 H 3.641142 1.083923 1.793938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924697 -0.585916 0.437647 2 6 0 1.899780 -1.373912 0.037563 3 6 0 0.687906 -0.810024 -0.550502 4 6 0 0.613893 0.643920 -0.678374 5 6 0 1.701605 1.440150 -0.129305 6 6 0 2.813613 0.857067 0.377056 7 1 0 3.851883 -1.008834 0.823001 8 1 0 1.953287 -2.459083 0.123282 9 1 0 1.588399 2.523854 -0.150473 10 1 0 3.640566 1.448727 0.767891 11 6 0 -0.555866 1.223882 -1.108827 12 1 0 -1.157489 0.784205 -1.902733 13 1 0 -0.753365 2.281253 -0.979851 14 16 0 -1.830637 0.023856 0.362199 15 8 0 -3.141560 0.021783 -0.191259 16 8 0 -1.400159 0.136422 1.712824 17 6 0 -0.401081 -1.596144 -0.820427 18 1 0 -1.155731 -1.391460 -1.569298 19 1 0 -0.450879 -2.620135 -0.468500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0308390 0.6997505 0.6491247 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 337.8062081167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997706 0.066627 -0.006319 -0.010191 Ang= 7.76 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) = 0.502977029601E-02 A.U. after 17 cycles NFock= 16 Conv=0.89D-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 0.000915906 0.000420962 0.000637758 2 6 -0.001234223 -0.000685609 0.000250082 3 6 0.002128288 -0.000208458 -0.001919185 4 6 0.001395748 -0.000997495 0.000748431 5 6 -0.000756181 0.000396043 0.000338176 6 6 0.000946593 -0.000589607 0.000640884 7 1 -0.000073848 0.000081660 0.000735987 8 1 -0.000103750 -0.000019315 -0.000669570 9 1 0.000084760 0.000191078 -0.000837525 10 1 0.000322737 -0.000141771 -0.000339037 11 6 -0.000418191 0.001040282 -0.002313061 12 1 -0.001831575 0.000820618 0.000702611 13 1 0.000792382 0.000609307 -0.000586640 14 16 0.001060038 -0.002864668 -0.000223356 15 8 -0.001336870 -0.000509082 0.000821341 16 8 -0.001492516 0.000982718 0.001479622 17 6 -0.001150229 0.001096314 0.001637233 18 1 0.000534422 0.000491083 -0.000224115 19 1 0.000216511 -0.000114058 -0.000879635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864668 RMS 0.000993887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002937601 RMS 0.000657869 Search for a saddle point. Step number 32 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 15 17 18 22 23 24 25 26 27 28 31 32 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05458 0.00463 0.00563 0.00762 0.00981 Eigenvalues --- 0.01221 0.01301 0.01702 0.01898 0.02110 Eigenvalues --- 0.02438 0.02706 0.02777 0.02841 0.03034 Eigenvalues --- 0.03405 0.03845 0.04227 0.04692 0.05221 Eigenvalues --- 0.05758 0.06616 0.06756 0.07771 0.10265 Eigenvalues --- 0.10845 0.10968 0.11017 0.12267 0.13726 Eigenvalues --- 0.14747 0.15479 0.15661 0.24945 0.25009 Eigenvalues --- 0.26434 0.26519 0.26613 0.26858 0.27818 Eigenvalues --- 0.28304 0.31648 0.40400 0.41522 0.42417 Eigenvalues --- 0.46870 0.52812 0.53511 0.56212 0.57345 Eigenvalues --- 0.71934 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D18 D27 1 -0.57263 -0.54781 0.28751 0.21144 -0.17969 D30 A27 A34 A23 D20 1 -0.16745 0.15396 0.13279 0.12074 0.11567 RFO step: Lambda0=4.477964018D-05 Lambda=-1.89694659D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06699940 RMS(Int)= 0.00188101 Iteration 2 RMS(Cart)= 0.00244041 RMS(Int)= 0.00067789 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00067789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55739 0.00133 0.00000 -0.00066 -0.00050 2.55689 R2 2.73731 0.00007 0.00000 0.00081 0.00099 2.73830 R3 2.05888 0.00008 0.00000 0.00010 0.00010 2.05897 R4 2.75954 -0.00016 0.00000 -0.00299 -0.00300 2.75654 R5 2.05955 0.00006 0.00000 0.00014 0.00014 2.05969 R6 2.76171 -0.00063 0.00000 -0.00573 -0.00524 2.75647 R7 2.58881 0.00020 0.00000 0.00775 0.00808 2.59689 R8 2.75056 0.00040 0.00000 0.00534 0.00518 2.75574 R9 2.59793 0.00256 0.00000 0.00040 0.00074 2.59867 R10 2.55843 0.00161 0.00000 -0.00169 -0.00166 2.55677 R11 2.05944 0.00009 0.00000 0.00017 0.00017 2.05960 R12 2.05856 0.00007 0.00000 0.00039 0.00039 2.05895 R13 2.05759 0.00038 0.00000 -0.00514 -0.00514 2.05246 R14 2.04726 0.00034 0.00000 0.00113 0.00113 2.04839 R15 4.32125 0.00294 0.00000 0.13971 0.13925 4.46050 R16 2.68902 0.00094 0.00000 0.00541 0.00541 2.69443 R17 2.68725 0.00078 0.00000 0.00300 0.00300 2.69025 R18 4.65450 0.00005 0.00000 -0.16917 -0.16951 4.48499 R19 2.04597 -0.00009 0.00000 0.00572 0.00572 2.05169 R20 2.04832 -0.00008 0.00000 -0.00010 -0.00010 2.04821 A1 2.10552 -0.00023 0.00000 -0.00034 -0.00051 2.10500 A2 2.12122 0.00033 0.00000 0.00146 0.00154 2.12276 A3 2.05640 -0.00010 0.00000 -0.00109 -0.00100 2.05540 A4 2.12083 -0.00013 0.00000 -0.00091 -0.00128 2.11955 A5 2.11686 0.00040 0.00000 0.00201 0.00219 2.11906 A6 2.04531 -0.00027 0.00000 -0.00104 -0.00086 2.04445 A7 2.05041 0.00070 0.00000 0.00784 0.00709 2.05750 A8 2.11467 -0.00020 0.00000 0.00331 0.00353 2.11819 A9 2.10993 -0.00053 0.00000 -0.01640 -0.01670 2.09323 A10 2.06392 -0.00015 0.00000 -0.00318 -0.00379 2.06013 A11 2.08310 -0.00052 0.00000 0.00927 0.00925 2.09236 A12 2.12139 0.00070 0.00000 -0.00529 -0.00464 2.11675 A13 2.11681 -0.00002 0.00000 0.00257 0.00191 2.11872 A14 2.04769 -0.00024 0.00000 -0.00334 -0.00301 2.04467 A15 2.11865 0.00026 0.00000 0.00070 0.00102 2.11967 A16 2.10327 -0.00011 0.00000 0.00166 0.00132 2.10459 A17 2.05764 -0.00019 0.00000 -0.00217 -0.00204 2.05560 A18 2.12209 0.00030 0.00000 0.00076 0.00089 2.12298 A19 2.12715 0.00077 0.00000 0.03980 0.03712 2.16427 A20 2.12890 -0.00038 0.00000 -0.01315 -0.01276 2.11614 A21 1.62235 0.00025 0.00000 -0.02707 -0.02654 1.59581 A22 1.96080 -0.00040 0.00000 -0.01091 -0.00962 1.95118 A23 1.51989 -0.00072 0.00000 -0.07141 -0.06920 1.45068 A24 1.91132 0.00059 0.00000 0.06430 0.06406 1.97537 A25 1.83810 0.00041 0.00000 0.01052 0.01121 1.84931 A26 1.98307 0.00095 0.00000 0.01952 0.01858 2.00165 A27 1.27942 -0.00091 0.00000 0.00333 0.00192 1.28134 A28 2.27630 -0.00158 0.00000 -0.03203 -0.03183 2.24447 A29 1.92516 0.00045 0.00000 -0.05388 -0.05320 1.87196 A30 1.90964 0.00111 0.00000 0.06920 0.06892 1.97857 A31 1.56014 0.00134 0.00000 0.03250 0.03304 1.59318 A32 2.19182 0.00016 0.00000 -0.01924 -0.02267 2.16915 A33 2.11140 -0.00058 0.00000 0.00180 0.00206 2.11346 A34 1.37272 -0.00015 0.00000 0.06573 0.06753 1.44025 A35 2.02505 -0.00040 0.00000 -0.04305 -0.04354 1.98151 A36 1.95104 0.00020 0.00000 0.00032 0.00079 1.95184 D1 0.07328 -0.00049 0.00000 -0.03852 -0.03862 0.03467 D2 -3.08958 -0.00046 0.00000 -0.03517 -0.03523 -3.12481 D3 -3.07893 -0.00033 0.00000 -0.03464 -0.03469 -3.11362 D4 0.04139 -0.00030 0.00000 -0.03130 -0.03129 0.01010 D5 -0.04466 0.00042 0.00000 0.03968 0.03967 -0.00499 D6 3.07640 0.00053 0.00000 0.05326 0.05334 3.12975 D7 3.10717 0.00026 0.00000 0.03593 0.03587 -3.14015 D8 -0.05495 0.00037 0.00000 0.04952 0.04954 -0.00541 D9 -0.01206 0.00002 0.00000 -0.01704 -0.01710 -0.02917 D10 -3.01779 0.00033 0.00000 0.02773 0.02783 -2.98996 D11 -3.13322 -0.00001 0.00000 -0.02029 -0.02039 3.12957 D12 0.14424 0.00029 0.00000 0.02448 0.02454 0.16878 D13 -0.07492 0.00051 0.00000 0.07051 0.07051 -0.00441 D14 -3.03563 0.00024 0.00000 0.06628 0.06595 -2.96968 D15 2.93119 0.00023 0.00000 0.02747 0.02787 2.95906 D16 -0.02951 -0.00004 0.00000 0.02324 0.02331 -0.00621 D17 2.26557 -0.00073 0.00000 -0.09225 -0.09239 2.17318 D18 -2.69909 0.00005 0.00000 0.01745 0.01707 -2.68202 D19 0.16492 -0.00097 0.00000 -0.06297 -0.06303 0.10189 D20 -0.73553 -0.00051 0.00000 -0.04790 -0.04843 -0.78397 D21 0.58299 0.00027 0.00000 0.06180 0.06103 0.64402 D22 -2.83618 -0.00075 0.00000 -0.01862 -0.01908 -2.85526 D23 0.10524 -0.00061 0.00000 -0.07186 -0.07181 0.03342 D24 -3.04561 -0.00066 0.00000 -0.07910 -0.07908 -3.12468 D25 3.06178 -0.00047 0.00000 -0.06595 -0.06567 2.99611 D26 -0.08907 -0.00053 0.00000 -0.07319 -0.07294 -0.16200 D27 -0.69429 0.00065 0.00000 0.04807 0.04883 -0.64546 D28 2.85996 0.00075 0.00000 0.00364 0.00392 2.86389 D29 0.84859 -0.00002 0.00000 -0.05149 -0.05130 0.79728 D30 2.63434 0.00047 0.00000 0.04340 0.04396 2.67830 D31 -0.09459 0.00057 0.00000 -0.00102 -0.00095 -0.09554 D32 -2.10597 -0.00020 0.00000 -0.05616 -0.05618 -2.16214 D33 -0.04665 0.00015 0.00000 0.01695 0.01709 -0.02956 D34 3.11624 0.00004 0.00000 0.00289 0.00292 3.11916 D35 3.10457 0.00021 0.00000 0.02450 0.02469 3.12926 D36 -0.01572 0.00010 0.00000 0.01044 0.01051 -0.00521 D37 -2.75312 -0.00021 0.00000 0.06604 0.06576 -2.68736 D38 0.93652 0.00070 0.00000 0.08120 0.08088 1.01740 D39 -0.88448 0.00000 0.00000 0.00705 0.00693 -0.87755 D40 -0.62743 0.00054 0.00000 0.10458 0.10580 -0.52163 D41 3.06221 0.00145 0.00000 0.11975 0.12092 -3.10005 D42 1.24121 0.00075 0.00000 0.04560 0.04698 1.28819 D43 1.33946 -0.00010 0.00000 0.07304 0.07276 1.41223 D44 -1.25408 0.00081 0.00000 0.08821 0.08788 -1.16620 D45 -3.07508 0.00011 0.00000 0.01406 0.01394 -3.06114 D46 0.86592 0.00048 0.00000 0.00920 0.00963 0.87555 D47 -1.34295 0.00064 0.00000 0.04811 0.04688 -1.29607 D48 3.04026 0.00046 0.00000 0.01639 0.01643 3.05669 D49 2.62082 0.00054 0.00000 0.03448 0.03494 2.65575 D50 0.41195 0.00069 0.00000 0.07338 0.07219 0.48414 D51 -1.48803 0.00052 0.00000 0.04167 0.04174 -1.44629 D52 -1.04950 -0.00008 0.00000 0.00057 0.00090 -1.04860 D53 3.02481 0.00008 0.00000 0.03948 0.03815 3.06297 D54 1.12484 -0.00010 0.00000 0.00776 0.00770 1.13254 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.332779 0.001800 NO RMS Displacement 0.067179 0.001200 NO Predicted change in Energy=-1.132467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318963 -2.873163 0.505514 2 6 0 0.230828 -3.535366 0.049237 3 6 0 -0.949542 -2.822582 -0.426644 4 6 0 -0.938721 -1.365392 -0.362115 5 6 0 0.247557 -0.712010 0.178630 6 6 0 1.326559 -1.425788 0.574667 7 1 0 2.211895 -3.401884 0.837587 8 1 0 0.205104 -4.624152 0.006166 9 1 0 0.233729 0.376327 0.235215 10 1 0 2.222767 -0.940548 0.959989 11 6 0 -2.093930 -0.660194 -0.605520 12 1 0 -2.832903 -0.943080 -1.349519 13 1 0 -2.186881 0.381869 -0.321899 14 16 0 -3.341921 -2.113380 0.773691 15 8 0 -4.682781 -2.055476 0.292296 16 8 0 -2.884102 -2.195299 2.119193 17 6 0 -2.115219 -3.487211 -0.723177 18 1 0 -2.857543 -3.133459 -1.432102 19 1 0 -2.221490 -4.547219 -0.523532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353048 0.000000 3 C 2.453077 1.458696 0.000000 4 C 2.850139 2.499169 1.458659 0.000000 5 C 2.434204 2.826369 2.500783 1.458276 0.000000 6 C 1.449047 2.434547 2.852068 2.452081 1.352985 7 H 1.089563 2.136338 3.453774 3.938651 3.395331 8 H 2.134476 1.089941 2.183159 3.473253 3.916171 9 H 3.436566 3.916113 3.474364 2.182894 1.089895 10 H 2.181378 3.395640 3.940602 3.453037 2.136401 11 C 4.216571 3.754973 2.453068 1.375157 2.469846 12 H 4.940077 4.250048 2.816252 2.177439 3.446428 13 H 4.854976 4.618202 3.436639 2.147659 2.715435 14 S 4.730013 3.912980 2.768980 2.761324 3.899011 15 O 6.060941 5.137383 3.878454 3.862959 5.111365 16 O 4.552935 3.972819 3.258419 3.260390 3.971551 17 C 3.698695 2.470401 1.374215 2.452882 3.754691 18 H 4.611432 3.448758 2.179004 2.820073 4.254353 19 H 4.049223 2.713996 2.145137 3.434469 4.614981 6 7 8 9 10 6 C 0.000000 7 H 2.181262 0.000000 8 H 3.436624 2.492471 0.000000 9 H 2.134742 4.307073 5.005804 0.000000 10 H 1.089551 2.464401 4.306934 2.493137 0.000000 11 C 3.698475 5.304673 4.623060 2.683134 4.600358 12 H 4.608321 6.023217 4.961619 3.695463 5.558205 13 H 4.051631 5.916961 5.557829 2.483900 4.778810 14 S 4.723039 5.701684 4.412987 4.390202 5.689991 15 O 6.048835 7.046043 5.529140 5.485344 7.026769 16 O 4.550535 5.391433 4.461771 4.459092 5.385004 17 C 4.216598 4.600781 2.684861 4.622012 5.304401 18 H 4.944691 5.560822 3.697376 4.965330 6.028309 19 H 4.851600 4.776960 2.484926 5.553837 5.912727 11 12 13 14 15 11 C 0.000000 12 H 1.086113 0.000000 13 H 1.083963 1.796897 0.000000 14 S 2.360393 2.477241 2.959848 0.000000 15 O 3.074904 2.712016 3.542231 1.425833 0.000000 16 O 3.225675 3.688175 3.617574 1.423616 2.567557 17 C 2.829544 2.716611 3.890493 2.373356 3.110213 18 H 2.717238 2.192074 3.746981 2.478045 2.732598 19 H 3.889982 3.747786 4.933332 2.976865 3.596153 16 17 18 19 16 O 0.000000 17 C 3.215475 0.000000 18 H 3.673220 1.085707 0.000000 19 H 3.599247 1.083868 1.796881 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.863565 -0.713314 0.437925 2 6 0 1.814249 -1.408260 -0.058788 3 6 0 0.660480 -0.731604 -0.640811 4 6 0 0.652536 0.727032 -0.639131 5 6 0 1.794346 1.418029 -0.051455 6 6 0 2.852199 0.735673 0.444432 7 1 0 3.738096 -1.215908 0.849923 8 1 0 1.802248 -2.498131 -0.056060 9 1 0 1.766002 2.507525 -0.043258 10 1 0 3.716413 1.248348 0.865645 11 6 0 -0.491253 1.406365 -0.987426 12 1 0 -1.177137 1.082524 -1.764813 13 1 0 -0.612931 2.458324 -0.756009 14 16 0 -1.812219 -0.002381 0.369755 15 8 0 -3.119240 0.017761 -0.199710 16 8 0 -1.442571 -0.020868 1.744419 17 6 0 -0.476631 -1.423138 -0.983195 18 1 0 -1.174496 -1.109519 -1.753512 19 1 0 -0.585161 -2.474918 -0.744972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0067784 0.6999790 0.6532903 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 337.6497770853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998668 -0.050113 0.001839 0.012173 Ang= -5.92 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) = 0.403724041553E-02 A.U. after 17 cycles NFock= 16 Conv=0.58D-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 0.001535247 0.001345402 0.000767516 2 6 -0.002046403 -0.000758723 -0.000843931 3 6 0.000495186 -0.000618432 0.000397893 4 6 0.000054297 0.001303491 -0.000235996 5 6 -0.002048251 0.000721331 -0.000695130 6 6 0.001668518 -0.001481012 0.000576195 7 1 0.000045215 0.000065690 0.000131443 8 1 -0.000084673 -0.000032971 -0.000198232 9 1 -0.000072513 0.000054774 -0.000135784 10 1 0.000098504 -0.000081495 -0.000004269 11 6 0.000649938 -0.000565569 0.000264092 12 1 -0.000104800 0.000046542 -0.000007295 13 1 0.000036534 -0.000021971 0.000026070 14 16 -0.000256576 -0.000217587 -0.000364932 15 8 -0.000163967 -0.000204466 0.000133666 16 8 0.000217129 0.000211706 0.000100132 17 6 -0.000060421 0.000309151 0.000255920 18 1 0.000097950 0.000031474 -0.000045594 19 1 -0.000060915 -0.000107334 -0.000121765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048251 RMS 0.000660516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159181 RMS 0.000317546 Search for a saddle point. Step number 33 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 15 16 17 19 20 22 23 24 25 26 27 28 30 31 32 33 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05400 0.00371 0.00660 0.00742 0.00994 Eigenvalues --- 0.01219 0.01291 0.01716 0.01914 0.02112 Eigenvalues --- 0.02458 0.02721 0.02777 0.02846 0.03033 Eigenvalues --- 0.03444 0.03841 0.04226 0.04723 0.05201 Eigenvalues --- 0.05685 0.06590 0.06799 0.07808 0.10281 Eigenvalues --- 0.10845 0.10970 0.11017 0.12265 0.13779 Eigenvalues --- 0.14698 0.15480 0.15658 0.24947 0.25016 Eigenvalues --- 0.26435 0.26521 0.26615 0.26859 0.27820 Eigenvalues --- 0.28306 0.31921 0.40401 0.41673 0.42424 Eigenvalues --- 0.46945 0.52843 0.53541 0.56468 0.57452 Eigenvalues --- 0.72231 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D18 D27 1 -0.57467 -0.53940 0.27547 0.20778 -0.20084 D30 A27 A34 A23 D20 1 -0.18283 0.15246 0.13114 0.12323 0.11051 RFO step: Lambda0=1.232634352D-06 Lambda=-9.46700774D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01493247 RMS(Int)= 0.00018161 Iteration 2 RMS(Cart)= 0.00018783 RMS(Int)= 0.00001974 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55689 0.00199 0.00000 0.00483 0.00483 2.56172 R2 2.73830 -0.00051 0.00000 -0.00229 -0.00228 2.73602 R3 2.05897 0.00005 0.00000 -0.00006 -0.00006 2.05891 R4 2.75654 -0.00058 0.00000 -0.00287 -0.00287 2.75367 R5 2.05969 0.00004 0.00000 -0.00008 -0.00008 2.05961 R6 2.75647 0.00042 0.00000 0.00393 0.00392 2.76039 R7 2.59689 -0.00007 0.00000 -0.00153 -0.00152 2.59537 R8 2.75574 -0.00048 0.00000 -0.00227 -0.00227 2.75347 R9 2.59867 -0.00061 0.00000 -0.00329 -0.00330 2.59537 R10 2.55677 0.00216 0.00000 0.00511 0.00512 2.56189 R11 2.05960 0.00005 0.00000 0.00004 0.00004 2.05964 R12 2.05895 0.00004 0.00000 -0.00004 -0.00004 2.05891 R13 2.05246 0.00006 0.00000 -0.00036 -0.00036 2.05210 R14 2.04839 -0.00002 0.00000 0.00034 0.00034 2.04874 R15 4.46050 0.00014 0.00000 0.01042 0.01043 4.47092 R16 2.69443 0.00010 0.00000 -0.00041 -0.00041 2.69402 R17 2.69025 0.00015 0.00000 0.00057 0.00057 2.69082 R18 4.48499 -0.00018 0.00000 0.00220 0.00219 4.48719 R19 2.05169 -0.00003 0.00000 -0.00014 -0.00014 2.05155 R20 2.04821 0.00009 0.00000 -0.00014 -0.00014 2.04808 A1 2.10500 -0.00019 0.00000 -0.00030 -0.00031 2.10469 A2 2.12276 0.00020 0.00000 0.00006 0.00006 2.12282 A3 2.05540 -0.00001 0.00000 0.00025 0.00026 2.05566 A4 2.11955 -0.00003 0.00000 -0.00046 -0.00047 2.11908 A5 2.11906 0.00017 0.00000 0.00069 0.00070 2.11976 A6 2.04445 -0.00014 0.00000 -0.00022 -0.00022 2.04423 A7 2.05750 0.00032 0.00000 0.00175 0.00174 2.05925 A8 2.11819 -0.00031 0.00000 -0.00001 0.00001 2.11820 A9 2.09323 -0.00001 0.00000 -0.00157 -0.00158 2.09165 A10 2.06013 0.00005 0.00000 -0.00135 -0.00136 2.05877 A11 2.09236 -0.00017 0.00000 -0.00179 -0.00182 2.09054 A12 2.11675 0.00010 0.00000 0.00244 0.00247 2.11922 A13 2.11872 0.00001 0.00000 0.00061 0.00060 2.11932 A14 2.04467 -0.00013 0.00000 -0.00035 -0.00034 2.04434 A15 2.11967 0.00012 0.00000 -0.00028 -0.00027 2.11940 A16 2.10459 -0.00016 0.00000 0.00017 0.00016 2.10475 A17 2.05560 -0.00004 0.00000 0.00008 0.00008 2.05568 A18 2.12298 0.00020 0.00000 -0.00024 -0.00023 2.12275 A19 2.16427 0.00011 0.00000 0.00239 0.00237 2.16664 A20 2.11614 -0.00013 0.00000 -0.00138 -0.00137 2.11477 A21 1.59581 0.00021 0.00000 0.00027 0.00026 1.59608 A22 1.95118 0.00001 0.00000 0.00021 0.00020 1.95139 A23 1.45068 -0.00012 0.00000 -0.00201 -0.00201 1.44868 A24 1.97537 -0.00005 0.00000 -0.00121 -0.00121 1.97416 A25 1.84931 0.00024 0.00000 0.02540 0.02543 1.87474 A26 2.00165 -0.00020 0.00000 -0.02854 -0.02842 1.97324 A27 1.28134 -0.00008 0.00000 -0.00380 -0.00380 1.27754 A28 2.24447 -0.00003 0.00000 0.00122 0.00124 2.24571 A29 1.87196 0.00002 0.00000 -0.00619 -0.00612 1.86583 A30 1.97857 0.00004 0.00000 0.00989 0.00980 1.98837 A31 1.59318 0.00008 0.00000 -0.00242 -0.00246 1.59071 A32 2.16915 0.00003 0.00000 -0.00347 -0.00347 2.16568 A33 2.11346 -0.00005 0.00000 0.00346 0.00347 2.11693 A34 1.44025 0.00001 0.00000 0.00208 0.00209 1.44234 A35 1.98151 0.00000 0.00000 -0.00181 -0.00179 1.97972 A36 1.95184 -0.00001 0.00000 0.00041 0.00041 1.95225 D1 0.03467 -0.00010 0.00000 -0.01027 -0.01027 0.02439 D2 -3.12481 -0.00010 0.00000 -0.00959 -0.00959 -3.13440 D3 -3.11362 -0.00006 0.00000 -0.00811 -0.00810 -3.12172 D4 0.01010 -0.00007 0.00000 -0.00742 -0.00742 0.00267 D5 -0.00499 0.00006 0.00000 0.00655 0.00656 0.00156 D6 3.12975 0.00006 0.00000 0.00889 0.00889 3.13864 D7 -3.14015 0.00003 0.00000 0.00447 0.00447 -3.13568 D8 -0.00541 0.00003 0.00000 0.00680 0.00681 0.00140 D9 -0.02917 0.00005 0.00000 0.00343 0.00342 -0.02575 D10 -2.98996 0.00004 0.00000 0.00251 0.00251 -2.98745 D11 3.12957 0.00006 0.00000 0.00276 0.00276 3.13233 D12 0.16878 0.00004 0.00000 0.00185 0.00185 0.17063 D13 -0.00441 0.00001 0.00000 0.00681 0.00681 0.00240 D14 -2.96968 0.00006 0.00000 0.01095 0.01094 -2.95875 D15 2.95906 -0.00001 0.00000 0.00787 0.00787 2.96694 D16 -0.00621 0.00004 0.00000 0.01201 0.01200 0.00579 D17 2.17318 0.00000 0.00000 -0.01147 -0.01148 2.16170 D18 -2.68202 0.00006 0.00000 -0.01035 -0.01036 -2.69239 D19 0.10189 -0.00004 0.00000 -0.00880 -0.00879 0.09310 D20 -0.78397 -0.00005 0.00000 -0.01275 -0.01275 -0.79672 D21 0.64402 0.00002 0.00000 -0.01163 -0.01163 0.63238 D22 -2.85526 -0.00009 0.00000 -0.01008 -0.01006 -2.86532 D23 0.03342 -0.00004 0.00000 -0.01059 -0.01059 0.02283 D24 -3.12468 -0.00004 0.00000 -0.01144 -0.01143 -3.13612 D25 2.99611 -0.00012 0.00000 -0.01525 -0.01525 2.98086 D26 -0.16200 -0.00012 0.00000 -0.01610 -0.01610 -0.17810 D27 -0.64546 -0.00007 0.00000 -0.00155 -0.00155 -0.64700 D28 2.86389 -0.00003 0.00000 -0.00573 -0.00573 2.85816 D29 0.79728 -0.00007 0.00000 -0.00394 -0.00394 0.79334 D30 2.67830 0.00000 0.00000 0.00314 0.00314 2.68144 D31 -0.09554 0.00003 0.00000 -0.00104 -0.00104 -0.09658 D32 -2.16214 -0.00001 0.00000 0.00074 0.00074 -2.16140 D33 -0.02956 0.00001 0.00000 0.00411 0.00411 -0.02545 D34 3.11916 0.00001 0.00000 0.00168 0.00168 3.12084 D35 3.12926 0.00001 0.00000 0.00499 0.00499 3.13425 D36 -0.00521 0.00001 0.00000 0.00256 0.00256 -0.00265 D37 -2.68736 -0.00003 0.00000 0.01041 0.01044 -2.67692 D38 1.01740 -0.00005 0.00000 0.01105 0.01109 1.02849 D39 -0.87755 -0.00009 0.00000 -0.00305 -0.00305 -0.88060 D40 -0.52163 0.00006 0.00000 0.01289 0.01290 -0.50873 D41 -3.10005 0.00004 0.00000 0.01353 0.01355 -3.08651 D42 1.28819 0.00000 0.00000 -0.00057 -0.00059 1.28760 D43 1.41223 0.00001 0.00000 0.01224 0.01226 1.42448 D44 -1.16620 0.00000 0.00000 0.01288 0.01290 -1.15329 D45 -3.06114 -0.00005 0.00000 -0.00122 -0.00123 -3.06238 D46 0.87555 -0.00007 0.00000 0.00639 0.00637 0.88192 D47 -1.29607 -0.00009 0.00000 0.00967 0.00966 -1.28641 D48 3.05669 -0.00009 0.00000 0.00841 0.00839 3.06508 D49 2.65575 0.00016 0.00000 0.03417 0.03417 2.68992 D50 0.48414 0.00014 0.00000 0.03746 0.03745 0.52159 D51 -1.44629 0.00015 0.00000 0.03619 0.03618 -1.41011 D52 -1.04860 0.00019 0.00000 0.04069 0.04072 -1.00788 D53 3.06297 0.00017 0.00000 0.04398 0.04401 3.10697 D54 1.13254 0.00017 0.00000 0.04271 0.04274 1.17528 Item Value Threshold Converged? Maximum Force 0.002159 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.082389 0.001800 NO RMS Displacement 0.014931 0.001200 NO Predicted change in Energy=-4.741203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312363 -2.874408 0.517815 2 6 0 0.224965 -3.535791 0.051123 3 6 0 -0.949714 -2.820958 -0.431068 4 6 0 -0.937987 -1.361645 -0.367707 5 6 0 0.249108 -0.710779 0.171040 6 6 0 1.325093 -1.427891 0.578358 7 1 0 2.199540 -3.404908 0.862139 8 1 0 0.197644 -4.624397 0.005584 9 1 0 0.241316 0.378139 0.216961 10 1 0 2.221703 -0.943618 0.963904 11 6 0 -2.093941 -0.659242 -0.605744 12 1 0 -2.836963 -0.941218 -1.345770 13 1 0 -2.187385 0.381725 -0.317602 14 16 0 -3.338025 -2.120966 0.777423 15 8 0 -4.687063 -2.099074 0.316991 16 8 0 -2.855533 -2.167371 2.116301 17 6 0 -2.114317 -3.482513 -0.734881 18 1 0 -2.853730 -3.119222 -1.441906 19 1 0 -2.224707 -4.543870 -0.545283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355605 0.000000 3 C 2.453615 1.457177 0.000000 4 C 2.852485 2.500957 1.460735 0.000000 5 C 2.435580 2.827659 2.500513 1.457075 0.000000 6 C 1.447839 2.435467 2.852074 2.453764 1.355692 7 H 1.089529 2.138651 3.454155 3.941005 3.397077 8 H 2.137157 1.089901 2.181625 3.474846 3.917452 9 H 3.437545 3.917476 3.474582 2.181614 1.089914 10 H 2.180331 3.396983 3.940589 3.454211 2.138686 11 C 4.215714 3.752776 2.452097 1.373412 2.468993 12 H 4.942375 4.249532 2.816346 2.177034 3.446397 13 H 4.852685 4.615444 3.435386 2.145424 2.714560 14 S 4.718175 3.901811 2.766671 2.765515 3.901775 15 O 6.052650 5.124729 3.879237 3.881776 5.129761 16 O 4.519558 3.953099 3.247831 3.239826 3.942651 17 C 3.698807 2.468376 1.373411 2.452886 3.753529 18 H 4.610506 3.446887 2.176242 2.813015 4.246151 19 H 4.053164 2.715293 2.146411 3.437112 4.617950 6 7 8 9 10 6 C 0.000000 7 H 2.180317 0.000000 8 H 3.437566 2.495682 0.000000 9 H 2.137037 4.308403 5.007190 0.000000 10 H 1.089530 2.463492 4.308518 2.495376 0.000000 11 C 3.699015 5.303521 4.620339 2.684479 4.601027 12 H 4.611055 6.025860 4.959920 3.695759 5.560999 13 H 4.051538 5.914008 5.554644 2.486837 4.779001 14 S 4.718543 5.685095 4.400438 4.401287 5.686079 15 O 6.055148 7.030483 5.507685 5.516839 7.034531 16 O 4.515499 5.353334 4.451291 4.435943 5.348263 17 C 4.216113 4.600637 2.682788 4.621650 5.304049 18 H 4.940104 5.561095 3.697521 4.956075 6.023387 19 H 4.855201 4.780380 2.485502 5.557739 5.916927 11 12 13 14 15 11 C 0.000000 12 H 1.085924 0.000000 13 H 1.084145 1.797014 0.000000 14 S 2.365911 2.480084 2.964206 0.000000 15 O 3.106258 2.743770 3.578472 1.425616 0.000000 16 O 3.203749 3.672837 3.587227 1.423919 2.568401 17 C 2.826296 2.711749 3.887389 2.374517 3.104731 18 H 2.707018 2.180188 3.736938 2.481225 2.737796 19 H 3.887299 3.740954 4.930996 2.976490 3.575436 16 17 18 19 16 O 0.000000 17 C 3.226179 0.000000 18 H 3.683322 1.085632 0.000000 19 H 3.623495 1.083795 1.797005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851113 -0.720279 0.455196 2 6 0 1.800431 -1.414838 -0.046124 3 6 0 0.655816 -0.736683 -0.640537 4 6 0 0.655032 0.723999 -0.652940 5 6 0 1.800532 1.412696 -0.072771 6 6 0 2.851588 0.727487 0.440719 7 1 0 3.716833 -1.224119 0.883854 8 1 0 1.782371 -2.504545 -0.036362 9 1 0 1.783529 2.502415 -0.084457 10 1 0 3.718224 1.239237 0.858008 11 6 0 -0.486829 1.402559 -1.002182 12 1 0 -1.178134 1.075862 -1.773284 13 1 0 -0.604898 2.456160 -0.775566 14 16 0 -1.810517 0.003169 0.371533 15 8 0 -3.126584 -0.011121 -0.176323 16 8 0 -1.416550 0.030587 1.739591 17 6 0 -0.482577 -1.423679 -0.984568 18 1 0 -1.176127 -1.104259 -1.756290 19 1 0 -0.599091 -2.474752 -0.747327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034215 0.7014645 0.6550845 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 337.7187676563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005526 -0.000937 0.001232 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) = 0.400828962648E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-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 -0.000722483 -0.000514731 -0.000349889 2 6 0.000881419 0.000380659 0.000432530 3 6 0.000181427 0.000221313 -0.000196270 4 6 0.000436387 -0.000731103 0.000267983 5 6 0.000892188 -0.000392602 0.000385231 6 6 -0.000780909 0.000567598 -0.000299772 7 1 -0.000042626 -0.000020607 -0.000023226 8 1 0.000072209 0.000034209 0.000016251 9 1 0.000032579 -0.000035201 0.000042139 10 1 -0.000047188 0.000022856 -0.000012949 11 6 -0.000338215 0.000713091 -0.000447918 12 1 -0.000105631 -0.000035503 0.000091222 13 1 -0.000004403 0.000039233 -0.000120344 14 16 -0.000301997 0.000007975 0.000381466 15 8 0.000041530 0.000060025 0.000004943 16 8 -0.000069047 -0.000133133 -0.000019824 17 6 0.000078318 -0.000057298 -0.000112937 18 1 -0.000192540 -0.000101566 -0.000051866 19 1 -0.000011019 -0.000025216 0.000013229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892188 RMS 0.000331682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007505 RMS 0.000170024 Search for a saddle point. Step number 34 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 13 15 16 17 18 19 20 22 23 24 25 26 27 28 30 31 32 33 34 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05546 0.00500 0.00681 0.00736 0.01009 Eigenvalues --- 0.01215 0.01303 0.01703 0.01880 0.02098 Eigenvalues --- 0.02468 0.02718 0.02777 0.02828 0.03033 Eigenvalues --- 0.03484 0.03724 0.04223 0.04705 0.05230 Eigenvalues --- 0.05676 0.06584 0.06791 0.07781 0.10288 Eigenvalues --- 0.10845 0.10970 0.11017 0.12298 0.13768 Eigenvalues --- 0.14689 0.15474 0.15660 0.24950 0.25020 Eigenvalues --- 0.26434 0.26518 0.26616 0.26860 0.27820 Eigenvalues --- 0.28306 0.32072 0.40399 0.41645 0.42427 Eigenvalues --- 0.47002 0.52859 0.53553 0.56807 0.57576 Eigenvalues --- 0.72387 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D18 D27 1 -0.56767 -0.55094 0.27785 0.21198 -0.19879 D30 A27 A34 A23 D20 1 -0.18373 0.15298 0.12794 0.12144 0.11441 RFO step: Lambda0=3.292675539D-06 Lambda=-1.66406044D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458718 RMS(Int)= 0.00001971 Iteration 2 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56172 -0.00095 0.00000 -0.00127 -0.00127 2.56045 R2 2.73602 0.00011 0.00000 0.00031 0.00031 2.73633 R3 2.05891 -0.00003 0.00000 0.00001 0.00001 2.05892 R4 2.75367 0.00018 0.00000 0.00031 0.00031 2.75398 R5 2.05961 -0.00004 0.00000 -0.00001 -0.00001 2.05960 R6 2.76039 -0.00019 0.00000 -0.00133 -0.00133 2.75906 R7 2.59537 0.00029 0.00000 0.00153 0.00153 2.59690 R8 2.75347 0.00015 0.00000 0.00048 0.00048 2.75396 R9 2.59537 0.00077 0.00000 0.00124 0.00124 2.59661 R10 2.56189 -0.00101 0.00000 -0.00142 -0.00142 2.56047 R11 2.05964 -0.00003 0.00000 -0.00004 -0.00004 2.05960 R12 2.05891 -0.00003 0.00000 0.00000 0.00000 2.05891 R13 2.05210 0.00002 0.00000 -0.00010 -0.00010 2.05200 R14 2.04874 0.00001 0.00000 -0.00031 -0.00031 2.04842 R15 4.47092 0.00035 0.00000 0.00533 0.00533 4.47625 R16 2.69402 -0.00004 0.00000 0.00007 0.00007 2.69409 R17 2.69082 -0.00004 0.00000 -0.00006 -0.00006 2.69076 R18 4.48719 0.00029 0.00000 -0.01121 -0.01121 4.47598 R19 2.05155 0.00013 0.00000 0.00049 0.00049 2.05204 R20 2.04808 0.00003 0.00000 0.00039 0.00039 2.04847 A1 2.10469 0.00009 0.00000 0.00007 0.00007 2.10476 A2 2.12282 -0.00009 0.00000 -0.00007 -0.00007 2.12276 A3 2.05566 0.00000 0.00000 -0.00001 -0.00001 2.05565 A4 2.11908 0.00000 0.00000 0.00006 0.00006 2.11914 A5 2.11976 -0.00008 0.00000 -0.00029 -0.00029 2.11947 A6 2.04423 0.00007 0.00000 0.00022 0.00022 2.04445 A7 2.05925 -0.00013 0.00000 -0.00025 -0.00025 2.05899 A8 2.11820 0.00016 0.00000 0.00020 0.00021 2.11841 A9 2.09165 -0.00004 0.00000 -0.00036 -0.00037 2.09129 A10 2.05877 -0.00005 0.00000 0.00027 0.00027 2.05904 A11 2.09054 0.00005 0.00000 0.00073 0.00073 2.09127 A12 2.11922 0.00001 0.00000 -0.00079 -0.00078 2.11844 A13 2.11932 -0.00001 0.00000 -0.00019 -0.00019 2.11912 A14 2.04434 0.00005 0.00000 0.00011 0.00011 2.04445 A15 2.11940 -0.00004 0.00000 0.00008 0.00008 2.11948 A16 2.10475 0.00010 0.00000 0.00000 0.00000 2.10475 A17 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A18 2.12275 -0.00009 0.00000 0.00001 0.00001 2.12276 A19 2.16664 0.00000 0.00000 -0.00005 -0.00005 2.16658 A20 2.11477 0.00005 0.00000 0.00081 0.00081 2.11558 A21 1.59608 -0.00009 0.00000 -0.00182 -0.00182 1.59426 A22 1.95139 -0.00003 0.00000 -0.00028 -0.00028 1.95110 A23 1.44868 -0.00003 0.00000 -0.00269 -0.00268 1.44599 A24 1.97416 0.00008 0.00000 0.00315 0.00315 1.97731 A25 1.87474 -0.00005 0.00000 -0.00517 -0.00517 1.86957 A26 1.97324 0.00009 0.00000 0.00872 0.00874 1.98197 A27 1.27754 0.00000 0.00000 0.00122 0.00122 1.27876 A28 2.24571 -0.00002 0.00000 -0.00086 -0.00087 2.24484 A29 1.86583 0.00005 0.00000 0.00321 0.00322 1.86905 A30 1.98837 -0.00006 0.00000 -0.00619 -0.00619 1.98217 A31 1.59071 0.00008 0.00000 0.00365 0.00365 1.59436 A32 2.16568 0.00009 0.00000 0.00112 0.00111 2.16679 A33 2.11693 -0.00003 0.00000 -0.00157 -0.00157 2.11536 A34 1.44234 -0.00003 0.00000 0.00386 0.00386 1.44620 A35 1.97972 -0.00004 0.00000 -0.00255 -0.00254 1.97718 A36 1.95225 -0.00005 0.00000 -0.00116 -0.00116 1.95108 D1 0.02439 0.00002 0.00000 0.00175 0.00175 0.02615 D2 -3.13440 0.00001 0.00000 0.00101 0.00100 -3.13339 D3 -3.12172 0.00001 0.00000 0.00115 0.00115 -3.12056 D4 0.00267 0.00000 0.00000 0.00041 0.00041 0.00308 D5 0.00156 -0.00001 0.00000 -0.00169 -0.00169 -0.00013 D6 3.13864 -0.00001 0.00000 -0.00192 -0.00192 3.13671 D7 -3.13568 0.00000 0.00000 -0.00111 -0.00111 -3.13679 D8 0.00140 0.00000 0.00000 -0.00135 -0.00135 0.00005 D9 -0.02575 -0.00001 0.00000 0.00032 0.00032 -0.02542 D10 -2.98745 0.00002 0.00000 0.00296 0.00296 -2.98449 D11 3.13233 0.00000 0.00000 0.00104 0.00104 3.13338 D12 0.17063 0.00003 0.00000 0.00368 0.00368 0.17431 D13 0.00240 0.00000 0.00000 -0.00240 -0.00240 0.00000 D14 -2.95875 -0.00004 0.00000 -0.00364 -0.00364 -2.96238 D15 2.96694 -0.00001 0.00000 -0.00494 -0.00494 2.96200 D16 0.00579 -0.00004 0.00000 -0.00618 -0.00618 -0.00038 D17 2.16170 -0.00002 0.00000 0.00087 0.00087 2.16257 D18 -2.69239 -0.00001 0.00000 0.00794 0.00794 -2.68444 D19 0.09310 -0.00002 0.00000 0.00197 0.00197 0.09506 D20 -0.79672 0.00002 0.00000 0.00354 0.00355 -0.79317 D21 0.63238 0.00003 0.00000 0.01062 0.01062 0.64300 D22 -2.86532 0.00002 0.00000 0.00464 0.00464 -2.86068 D23 0.02283 0.00001 0.00000 0.00253 0.00253 0.02536 D24 -3.13612 0.00000 0.00000 0.00271 0.00271 -3.13341 D25 2.98086 0.00005 0.00000 0.00396 0.00395 2.98481 D26 -0.17810 0.00005 0.00000 0.00414 0.00414 -0.17396 D27 -0.64700 0.00012 0.00000 0.00473 0.00473 -0.64228 D28 2.85816 0.00007 0.00000 0.00310 0.00310 2.86126 D29 0.79334 0.00002 0.00000 0.00024 0.00024 0.79359 D30 2.68144 0.00009 0.00000 0.00333 0.00333 2.68477 D31 -0.09658 0.00004 0.00000 0.00170 0.00170 -0.09488 D32 -2.16140 -0.00001 0.00000 -0.00116 -0.00116 -2.16256 D33 -0.02545 0.00000 0.00000 -0.00051 -0.00051 -0.02596 D34 3.12084 0.00000 0.00000 -0.00027 -0.00027 3.12057 D35 3.13425 0.00000 0.00000 -0.00070 -0.00071 3.13355 D36 -0.00265 0.00000 0.00000 -0.00046 -0.00046 -0.00311 D37 -2.67692 0.00000 0.00000 -0.00421 -0.00420 -2.68113 D38 1.02849 -0.00002 0.00000 -0.00709 -0.00710 1.02139 D39 -0.88060 0.00007 0.00000 0.00078 0.00078 -0.87982 D40 -0.50873 0.00001 0.00000 -0.00387 -0.00387 -0.51260 D41 -3.08651 -0.00001 0.00000 -0.00676 -0.00676 -3.09326 D42 1.28760 0.00008 0.00000 0.00112 0.00112 1.28872 D43 1.42448 -0.00003 0.00000 -0.00519 -0.00519 1.41930 D44 -1.15329 -0.00005 0.00000 -0.00807 -0.00808 -1.16137 D45 -3.06238 0.00003 0.00000 -0.00020 -0.00020 -3.06257 D46 0.88192 0.00006 0.00000 -0.00230 -0.00230 0.87962 D47 -1.28641 -0.00002 0.00000 -0.00267 -0.00268 -1.28909 D48 3.06508 0.00005 0.00000 -0.00293 -0.00294 3.06214 D49 2.68992 0.00000 0.00000 -0.00831 -0.00831 2.68161 D50 0.52159 -0.00008 0.00000 -0.00868 -0.00869 0.51290 D51 -1.41011 -0.00001 0.00000 -0.00894 -0.00895 -1.41905 D52 -1.00788 -0.00005 0.00000 -0.01347 -0.01345 -1.02133 D53 3.10697 -0.00013 0.00000 -0.01383 -0.01383 3.09314 D54 1.17528 -0.00006 0.00000 -0.01410 -0.01409 1.16119 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.029765 0.001800 NO RMS Displacement 0.004588 0.001200 NO Predicted change in Energy=-6.689301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313464 -2.873869 0.515367 2 6 0 0.225997 -3.534952 0.050367 3 6 0 -0.949541 -2.820144 -0.430263 4 6 0 -0.937370 -1.361526 -0.367160 5 6 0 0.249524 -0.710513 0.172544 6 6 0 1.325496 -1.427273 0.578016 7 1 0 2.201508 -3.404374 0.857452 8 1 0 0.199214 -4.623542 0.004298 9 1 0 0.240873 0.378284 0.220626 10 1 0 2.221988 -0.943128 0.963999 11 6 0 -2.092601 -0.657508 -0.607713 12 1 0 -2.836359 -0.941027 -1.346333 13 1 0 -2.185274 0.384219 -0.322708 14 16 0 -3.338971 -2.121518 0.775803 15 8 0 -4.686885 -2.090806 0.312480 16 8 0 -2.860944 -2.183122 2.115636 17 6 0 -2.116385 -3.481532 -0.729468 18 1 0 -2.854905 -3.123459 -1.440475 19 1 0 -2.226460 -4.542216 -0.534789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354931 0.000000 3 C 2.453221 1.457342 0.000000 4 C 2.851716 2.500306 1.460034 0.000000 5 C 2.435077 2.827178 2.500335 1.457331 0.000000 6 C 1.448002 2.435082 2.851756 2.453211 1.354942 7 H 1.089532 2.138008 3.453787 3.940235 3.396502 8 H 2.136376 1.089894 2.181909 3.474271 3.916968 9 H 3.437124 3.916966 3.474289 2.181900 1.089893 10 H 2.180469 3.396506 3.940273 3.453777 2.138018 11 C 4.216021 3.753485 2.452564 1.374069 2.469243 12 H 4.941946 4.249381 2.816087 2.177558 3.447143 13 H 4.853727 4.616634 3.436065 2.146361 2.715134 14 S 4.720065 3.902955 2.766234 2.766160 3.902840 15 O 6.054629 5.127443 3.879606 3.879771 5.127662 16 O 4.523679 3.952466 3.246670 3.246450 3.952113 17 C 3.699017 2.469362 1.374221 2.452707 3.753625 18 H 4.611172 3.447303 2.177830 2.816622 4.249897 19 H 4.051823 2.715057 2.146387 3.436079 4.616575 6 7 8 9 10 6 C 0.000000 7 H 2.180461 0.000000 8 H 3.437121 2.494679 0.000000 9 H 2.136392 4.307916 5.006676 0.000000 10 H 1.089530 2.463636 4.307910 2.494704 0.000000 11 C 3.698902 5.303899 4.621298 2.684047 4.600818 12 H 4.610921 6.025350 4.959821 3.696660 5.560980 13 H 4.051951 5.915240 5.556112 2.486249 4.779269 14 S 4.719995 5.687644 4.401602 4.401422 5.687556 15 O 6.054709 7.033662 5.512140 5.512498 7.033787 16 O 4.523479 5.357509 4.447242 4.446699 5.357243 17 C 4.216164 4.600920 2.684138 4.621420 5.304036 18 H 4.942379 5.561177 3.696655 4.960374 6.025793 19 H 4.853617 4.779113 2.486187 5.556051 5.915106 11 12 13 14 15 11 C 0.000000 12 H 1.085872 0.000000 13 H 1.083979 1.796662 0.000000 14 S 2.368730 2.479847 2.969253 0.000000 15 O 3.103451 2.738266 3.575929 1.425651 0.000000 16 O 3.214729 3.678129 3.604621 1.423888 2.567869 17 C 2.826748 2.711651 3.887702 2.368585 3.102780 18 H 2.712105 2.184541 3.741873 2.479938 2.737768 19 H 3.887697 3.741542 4.931169 2.969024 3.575047 16 17 18 19 16 O 0.000000 17 C 3.214786 0.000000 18 H 3.678341 1.085891 0.000000 19 H 3.604531 1.084004 1.796686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852630 -0.724019 0.446724 2 6 0 1.801513 -1.413649 -0.058648 3 6 0 0.656011 -0.730139 -0.645575 4 6 0 0.656056 0.729895 -0.645740 5 6 0 1.801559 1.413528 -0.058984 6 6 0 2.852632 0.723983 0.446625 7 1 0 3.719305 -1.231801 0.868759 8 1 0 1.783751 -2.503399 -0.058653 9 1 0 1.783830 2.503277 -0.059286 10 1 0 3.719318 1.231835 0.868545 11 6 0 -0.484815 1.413199 -0.991536 12 1 0 -1.177145 1.091765 -1.763855 13 1 0 -0.601613 2.465491 -0.759050 14 16 0 -1.810923 0.000208 0.370733 15 8 0 -3.125819 -0.000393 -0.180201 16 8 0 -1.421159 0.000700 1.740238 17 6 0 -0.485148 -1.413549 -0.990813 18 1 0 -1.177565 -1.092775 -1.763356 19 1 0 -0.601911 -2.465677 -0.757453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048353 0.7011337 0.6546692 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 337.7080623257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004921 0.000156 0.000126 Ang= -0.56 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) = 0.400175636992E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.000052106 -0.000034836 -0.000015449 2 6 0.000055316 0.000019892 0.000016689 3 6 -0.000052368 0.000010890 0.000041016 4 6 0.000066579 -0.000086534 0.000017651 5 6 0.000082019 -0.000030245 0.000033592 6 6 -0.000056504 0.000046189 -0.000036096 7 1 -0.000002812 -0.000002514 0.000000319 8 1 0.000003472 0.000000509 -0.000000526 9 1 0.000003720 -0.000000624 0.000001824 10 1 -0.000004187 0.000001942 0.000003741 11 6 -0.000042265 0.000059275 -0.000083239 12 1 -0.000039468 0.000004710 0.000013859 13 1 0.000015831 0.000010406 -0.000014984 14 16 -0.000025369 -0.000013242 0.000045973 15 8 -0.000021438 0.000006428 0.000004925 16 8 -0.000015578 -0.000000763 0.000017150 17 6 0.000086261 0.000003735 -0.000050179 18 1 -0.000017221 0.000004914 0.000032137 19 1 0.000016118 -0.000000130 -0.000028404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086534 RMS 0.000035325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095877 RMS 0.000019175 Search for a saddle point. Step number 35 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 13 15 16 17 18 19 20 22 23 24 25 26 27 28 30 31 32 33 34 35 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05499 0.00489 0.00704 0.00712 0.00862 Eigenvalues --- 0.01032 0.01249 0.01666 0.01940 0.02124 Eigenvalues --- 0.02483 0.02707 0.02778 0.02827 0.03033 Eigenvalues --- 0.03208 0.03628 0.04215 0.04691 0.05142 Eigenvalues --- 0.05520 0.06581 0.06791 0.07734 0.10285 Eigenvalues --- 0.10845 0.10971 0.11017 0.12365 0.13778 Eigenvalues --- 0.14695 0.15472 0.15659 0.24956 0.25023 Eigenvalues --- 0.26437 0.26519 0.26615 0.26863 0.27820 Eigenvalues --- 0.28306 0.32239 0.40399 0.41661 0.42430 Eigenvalues --- 0.47084 0.52860 0.53560 0.57117 0.57703 Eigenvalues --- 0.72343 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D27 D30 1 -0.57552 -0.56224 0.24035 -0.21643 -0.20616 D18 A27 A23 A34 D50 1 0.19365 0.15352 0.12178 0.12051 0.11107 RFO step: Lambda0=1.639728922D-07 Lambda=-2.00668698D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029434 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56045 -0.00006 0.00000 -0.00003 -0.00003 2.56042 R2 2.73633 0.00001 0.00000 -0.00003 -0.00003 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75398 0.00001 0.00000 -0.00006 -0.00006 2.75392 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R6 2.75906 -0.00004 0.00000 -0.00024 -0.00024 2.75882 R7 2.59690 -0.00004 0.00000 0.00006 0.00006 2.59696 R8 2.75396 0.00002 0.00000 -0.00005 -0.00005 2.75391 R9 2.59661 0.00010 0.00000 0.00037 0.00037 2.59698 R10 2.56047 -0.00008 0.00000 -0.00005 -0.00005 2.56042 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R12 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R13 2.05200 0.00002 0.00000 0.00004 0.00004 2.05204 R14 2.04842 0.00000 0.00000 0.00003 0.00003 2.04845 R15 4.47625 0.00005 0.00000 -0.00125 -0.00125 4.47500 R16 2.69409 0.00002 0.00000 0.00010 0.00010 2.69419 R17 2.69076 0.00001 0.00000 0.00006 0.00006 2.69082 R18 4.47598 0.00005 0.00000 -0.00085 -0.00085 4.47513 R19 2.05204 -0.00001 0.00000 0.00002 0.00002 2.05206 R20 2.04847 -0.00001 0.00000 -0.00001 -0.00001 2.04846 A1 2.10476 0.00001 0.00000 0.00002 0.00002 2.10478 A2 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A3 2.05565 0.00000 0.00000 0.00001 0.00001 2.05566 A4 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A5 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A6 2.04445 0.00000 0.00000 0.00007 0.00007 2.04451 A7 2.05899 0.00000 0.00000 0.00008 0.00008 2.05907 A8 2.11841 0.00000 0.00000 0.00009 0.00009 2.11850 A9 2.09129 0.00001 0.00000 -0.00010 -0.00010 2.09119 A10 2.05904 0.00000 0.00000 0.00005 0.00005 2.05909 A11 2.09127 -0.00001 0.00000 -0.00011 -0.00011 2.09116 A12 2.11844 0.00002 0.00000 0.00009 0.00009 2.11853 A13 2.11912 0.00000 0.00000 -0.00008 -0.00008 2.11905 A14 2.04445 0.00001 0.00000 0.00007 0.00007 2.04452 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10475 0.00001 0.00000 0.00003 0.00003 2.10477 A17 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A18 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12274 A19 2.16658 0.00001 0.00000 0.00021 0.00021 2.16679 A20 2.11558 0.00000 0.00000 -0.00033 -0.00033 2.11526 A21 1.59426 -0.00001 0.00000 0.00007 0.00007 1.59433 A22 1.95110 -0.00001 0.00000 -0.00010 -0.00010 1.95100 A23 1.44599 -0.00001 0.00000 0.00023 0.00023 1.44622 A24 1.97731 0.00001 0.00000 0.00043 0.00043 1.97775 A25 1.86957 0.00000 0.00000 -0.00020 -0.00020 1.86937 A26 1.98197 0.00002 0.00000 0.00059 0.00059 1.98256 A27 1.27876 -0.00002 0.00000 0.00021 0.00021 1.27897 A28 2.24484 -0.00002 0.00000 -0.00054 -0.00054 2.24430 A29 1.86905 0.00002 0.00000 0.00005 0.00005 1.86910 A30 1.98217 0.00000 0.00000 0.00027 0.00027 1.98244 A31 1.59436 0.00002 0.00000 -0.00005 -0.00005 1.59431 A32 2.16679 0.00001 0.00000 0.00003 0.00003 2.16682 A33 2.11536 -0.00002 0.00000 -0.00003 -0.00003 2.11533 A34 1.44620 -0.00002 0.00000 -0.00006 -0.00006 1.44614 A35 1.97718 0.00001 0.00000 0.00064 0.00064 1.97781 A36 1.95108 0.00000 0.00000 -0.00016 -0.00016 1.95092 D1 0.02615 -0.00001 0.00000 -0.00022 -0.00022 0.02593 D2 -3.13339 -0.00001 0.00000 -0.00014 -0.00014 -3.13353 D3 -3.12056 0.00000 0.00000 -0.00019 -0.00019 -3.12075 D4 0.00308 0.00000 0.00000 -0.00011 -0.00011 0.00298 D5 -0.00013 0.00000 0.00000 0.00016 0.00016 0.00004 D6 3.13671 0.00000 0.00000 0.00003 0.00003 3.13675 D7 -3.13679 0.00000 0.00000 0.00013 0.00013 -3.13666 D8 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D9 -0.02542 0.00001 0.00000 0.00009 0.00009 -0.02533 D10 -2.98449 -0.00001 0.00000 -0.00036 -0.00036 -2.98484 D11 3.13338 0.00001 0.00000 0.00002 0.00002 3.13339 D12 0.17431 -0.00001 0.00000 -0.00043 -0.00043 0.17388 D13 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D14 -2.96238 -0.00001 0.00000 -0.00012 -0.00012 -2.96250 D15 2.96200 0.00001 0.00000 0.00054 0.00054 2.96254 D16 -0.00038 0.00000 0.00000 0.00034 0.00034 -0.00004 D17 2.16257 0.00000 0.00000 0.00039 0.00039 2.16297 D18 -2.68444 -0.00001 0.00000 0.00029 0.00029 -2.68416 D19 0.09506 -0.00002 0.00000 -0.00034 -0.00034 0.09473 D20 -0.79317 -0.00001 0.00000 -0.00008 -0.00008 -0.79325 D21 0.64300 -0.00003 0.00000 -0.00019 -0.00019 0.64281 D22 -2.86068 -0.00003 0.00000 -0.00081 -0.00081 -2.86149 D23 0.02536 0.00000 0.00000 -0.00013 -0.00013 0.02523 D24 -3.13341 0.00000 0.00000 -0.00012 -0.00012 -3.13353 D25 2.98481 0.00001 0.00000 0.00005 0.00005 2.98485 D26 -0.17396 0.00001 0.00000 0.00006 0.00006 -0.17390 D27 -0.64228 0.00002 0.00000 -0.00057 -0.00057 -0.64284 D28 2.86126 0.00002 0.00000 0.00021 0.00021 2.86148 D29 0.79359 0.00001 0.00000 -0.00025 -0.00025 0.79333 D30 2.68477 0.00001 0.00000 -0.00077 -0.00077 2.68400 D31 -0.09488 0.00001 0.00000 0.00001 0.00001 -0.09486 D32 -2.16256 0.00000 0.00000 -0.00045 -0.00045 -2.16301 D33 -0.02596 0.00000 0.00000 0.00002 0.00002 -0.02594 D34 3.12057 0.00000 0.00000 0.00015 0.00015 3.12072 D35 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D36 -0.00311 0.00000 0.00000 0.00014 0.00014 -0.00297 D37 -2.68113 -0.00001 0.00000 -0.00013 -0.00013 -2.68126 D38 1.02139 0.00000 0.00000 0.00029 0.00029 1.02168 D39 -0.87982 0.00001 0.00000 0.00002 0.00002 -0.87980 D40 -0.51260 0.00001 0.00000 0.00006 0.00006 -0.51254 D41 -3.09326 0.00001 0.00000 0.00048 0.00048 -3.09279 D42 1.28872 0.00002 0.00000 0.00021 0.00021 1.28892 D43 1.41930 0.00000 0.00000 0.00006 0.00006 1.41936 D44 -1.16137 0.00000 0.00000 0.00048 0.00048 -1.16089 D45 -3.06257 0.00001 0.00000 0.00021 0.00021 -3.06237 D46 0.87962 0.00002 0.00000 0.00015 0.00015 0.87978 D47 -1.28909 0.00000 0.00000 0.00011 0.00011 -1.28898 D48 3.06214 0.00001 0.00000 0.00030 0.00030 3.06244 D49 2.68161 0.00001 0.00000 -0.00003 -0.00003 2.68159 D50 0.51290 -0.00001 0.00000 -0.00006 -0.00006 0.51284 D51 -1.41905 0.00000 0.00000 0.00012 0.00012 -1.41893 D52 -1.02133 0.00000 0.00000 -0.00053 -0.00053 -1.02186 D53 3.09314 -0.00001 0.00000 -0.00057 -0.00057 3.09257 D54 1.16119 0.00000 0.00000 -0.00038 -0.00038 1.16081 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001457 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.834554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.46 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3742 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3741 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3549 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3687 -DE/DX = 0.0001 ! ! R16 R(14,15) 1.4257 -DE/DX = 0.0 ! ! R17 R(14,16) 1.4239 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3686 -DE/DX = 0.0001 ! ! R19 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R20 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5941 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6251 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7802 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4177 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4366 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1382 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9716 -DE/DX = 0.0 ! ! A8 A(2,3,17) 121.3759 -DE/DX = 0.0 ! ! A9 A(4,3,17) 119.8218 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9745 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8207 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3776 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4168 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1383 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4374 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.593 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7811 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6253 -DE/DX = 0.0 ! ! A19 A(4,11,12) 124.1361 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.214 -DE/DX = 0.0 ! ! A21 A(4,11,14) 91.3441 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.79 -DE/DX = 0.0 ! ! A23 A(12,11,14) 82.8493 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.2917 -DE/DX = 0.0 ! ! A25 A(11,14,15) 107.1187 -DE/DX = 0.0 ! ! A26 A(11,14,16) 113.5587 -DE/DX = 0.0 ! ! A27 A(11,14,17) 73.2676 -DE/DX = 0.0 ! ! A28 A(15,14,16) 128.6199 -DE/DX = 0.0 ! ! A29 A(15,14,17) 107.0889 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.57 -DE/DX = 0.0 ! ! A31 A(3,17,14) 91.35 -DE/DX = 0.0 ! ! A32 A(3,17,18) 124.1479 -DE/DX = 0.0 ! ! A33 A(3,17,19) 121.2014 -DE/DX = 0.0 ! ! A34 A(14,17,18) 82.8613 -DE/DX = 0.0 ! ! A35 A(14,17,19) 113.2839 -DE/DX = 0.0 ! ! A36 A(18,17,19) 111.7888 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.498 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5302 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.7952 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1766 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0072 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7205 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.725 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0027 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4566 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -170.9985 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5292 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 9.9874 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7321 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 169.71 -DE/DX = 0.0 ! ! D16 D(17,3,4,11) -0.022 -DE/DX = 0.0 ! ! D17 D(2,3,17,14) 123.9062 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -153.8072 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 5.4468 -DE/DX = 0.0 ! ! D20 D(4,3,17,14) -45.4454 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 36.8412 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -163.9048 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4531 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.531 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0169 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.9672 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -36.7997 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 163.9384 -DE/DX = 0.0 ! ! D29 D(3,4,11,14) 45.4691 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 153.8259 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -5.436 -DE/DX = 0.0 ! ! D32 D(5,4,11,14) -123.9053 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4873 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.7956 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5391 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.178 -DE/DX = 0.0 ! ! D37 D(4,11,14,15) -153.6173 -DE/DX = 0.0 ! ! D38 D(4,11,14,16) 58.5213 -DE/DX = 0.0 ! ! D39 D(4,11,14,17) -50.4098 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -29.3696 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -177.231 -DE/DX = 0.0 ! ! D42 D(12,11,14,17) 73.8379 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 81.3199 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) -66.5415 -DE/DX = 0.0 ! ! D45 D(13,11,14,17) -175.4726 -DE/DX = 0.0 ! ! D46 D(11,14,17,3) 50.3987 -DE/DX = 0.0 ! ! D47 D(11,14,17,18) -73.8594 -DE/DX = 0.0 ! ! D48 D(11,14,17,19) 175.4478 -DE/DX = 0.0 ! ! D49 D(15,14,17,3) 153.6452 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 29.387 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -81.3057 -DE/DX = 0.0 ! ! D52 D(16,14,17,3) -58.5179 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 177.2239 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 66.5311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313464 -2.873869 0.515367 2 6 0 0.225997 -3.534952 0.050367 3 6 0 -0.949541 -2.820144 -0.430263 4 6 0 -0.937370 -1.361526 -0.367160 5 6 0 0.249524 -0.710513 0.172544 6 6 0 1.325496 -1.427273 0.578016 7 1 0 2.201508 -3.404374 0.857452 8 1 0 0.199214 -4.623542 0.004298 9 1 0 0.240873 0.378284 0.220626 10 1 0 2.221988 -0.943128 0.963999 11 6 0 -2.092601 -0.657508 -0.607713 12 1 0 -2.836359 -0.941027 -1.346333 13 1 0 -2.185274 0.384219 -0.322708 14 16 0 -3.338971 -2.121518 0.775803 15 8 0 -4.686885 -2.090806 0.312480 16 8 0 -2.860944 -2.183122 2.115636 17 6 0 -2.116385 -3.481532 -0.729468 18 1 0 -2.854905 -3.123459 -1.440475 19 1 0 -2.226460 -4.542216 -0.534789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354931 0.000000 3 C 2.453221 1.457342 0.000000 4 C 2.851716 2.500306 1.460034 0.000000 5 C 2.435077 2.827178 2.500335 1.457331 0.000000 6 C 1.448002 2.435082 2.851756 2.453211 1.354942 7 H 1.089532 2.138008 3.453787 3.940235 3.396502 8 H 2.136376 1.089894 2.181909 3.474271 3.916968 9 H 3.437124 3.916966 3.474289 2.181900 1.089893 10 H 2.180469 3.396506 3.940273 3.453777 2.138018 11 C 4.216021 3.753485 2.452564 1.374069 2.469243 12 H 4.941946 4.249381 2.816087 2.177558 3.447143 13 H 4.853727 4.616634 3.436065 2.146361 2.715134 14 S 4.720065 3.902955 2.766234 2.766160 3.902840 15 O 6.054629 5.127443 3.879606 3.879771 5.127662 16 O 4.523679 3.952466 3.246670 3.246450 3.952113 17 C 3.699017 2.469362 1.374221 2.452707 3.753625 18 H 4.611172 3.447303 2.177830 2.816622 4.249897 19 H 4.051823 2.715057 2.146387 3.436079 4.616575 6 7 8 9 10 6 C 0.000000 7 H 2.180461 0.000000 8 H 3.437121 2.494679 0.000000 9 H 2.136392 4.307916 5.006676 0.000000 10 H 1.089530 2.463636 4.307910 2.494704 0.000000 11 C 3.698902 5.303899 4.621298 2.684047 4.600818 12 H 4.610921 6.025350 4.959821 3.696660 5.560980 13 H 4.051951 5.915240 5.556112 2.486249 4.779269 14 S 4.719995 5.687644 4.401602 4.401422 5.687556 15 O 6.054709 7.033662 5.512140 5.512498 7.033787 16 O 4.523479 5.357509 4.447242 4.446699 5.357243 17 C 4.216164 4.600920 2.684138 4.621420 5.304036 18 H 4.942379 5.561177 3.696655 4.960374 6.025793 19 H 4.853617 4.779113 2.486187 5.556051 5.915106 11 12 13 14 15 11 C 0.000000 12 H 1.085872 0.000000 13 H 1.083979 1.796662 0.000000 14 S 2.368730 2.479847 2.969253 0.000000 15 O 3.103451 2.738266 3.575929 1.425651 0.000000 16 O 3.214729 3.678129 3.604621 1.423888 2.567869 17 C 2.826748 2.711651 3.887702 2.368585 3.102780 18 H 2.712105 2.184541 3.741873 2.479938 2.737768 19 H 3.887697 3.741542 4.931169 2.969024 3.575047 16 17 18 19 16 O 0.000000 17 C 3.214786 0.000000 18 H 3.678341 1.085891 0.000000 19 H 3.604531 1.084004 1.796686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852630 -0.724019 0.446724 2 6 0 1.801513 -1.413649 -0.058648 3 6 0 0.656011 -0.730139 -0.645575 4 6 0 0.656056 0.729895 -0.645740 5 6 0 1.801559 1.413528 -0.058984 6 6 0 2.852632 0.723983 0.446625 7 1 0 3.719305 -1.231801 0.868759 8 1 0 1.783751 -2.503399 -0.058653 9 1 0 1.783830 2.503277 -0.059286 10 1 0 3.719318 1.231835 0.868545 11 6 0 -0.484815 1.413199 -0.991536 12 1 0 -1.177145 1.091765 -1.763855 13 1 0 -0.601613 2.465491 -0.759050 14 16 0 -1.810923 0.000208 0.370733 15 8 0 -3.125819 -0.000393 -0.180201 16 8 0 -1.421159 0.000700 1.740238 17 6 0 -0.485148 -1.413549 -0.990813 18 1 0 -1.177565 -1.092775 -1.763356 19 1 0 -0.601911 -2.465677 -0.757453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048353 0.7011337 0.6546692 ********************************************************************** 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 -- -1.17908 -1.10949 -1.09184 -1.03165 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85893 -0.78215 -0.73672 -0.73123 Alpha occ. eigenvalues -- -0.64085 -0.61988 -0.60121 -0.55493 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53716 -0.53270 -0.52194 -0.51224 Alpha occ. eigenvalues -- -0.48190 -0.46678 -0.44360 -0.43512 -0.43165 Alpha occ. eigenvalues -- -0.41518 -0.39891 -0.32945 -0.32941 Alpha virt. eigenvalues -- -0.05481 -0.01557 0.01627 0.02778 0.04668 Alpha virt. eigenvalues -- 0.08205 0.10211 0.13076 0.13407 0.14853 Alpha virt. eigenvalues -- 0.15966 0.16998 0.17583 0.18358 0.19664 Alpha virt. eigenvalues -- 0.19752 0.20194 0.20425 0.20819 0.21389 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22061 0.28963 0.29306 Alpha virt. eigenvalues -- 0.30131 0.30225 0.33752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172225 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948659 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172175 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125507 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849776 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844511 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412502 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824316 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.660508 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672584 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643677 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412563 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834122 Mulliken charges: 1 1 C -0.125472 2 C -0.172225 3 C 0.051341 4 C 0.051293 5 C -0.172175 6 C -0.125507 7 H 0.150224 8 H 0.155489 9 H 0.155486 10 H 0.150227 11 C -0.412502 12 H 0.175684 13 H 0.165885 14 S 1.339492 15 O -0.672584 16 O -0.643677 17 C -0.412563 18 H 0.175705 19 H 0.165878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024752 2 C -0.016737 3 C 0.051341 4 C 0.051293 5 C -0.016688 6 C 0.024720 11 C -0.070933 14 S 1.339492 15 O -0.672584 16 O -0.643677 17 C -0.070980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2207 Y= 0.0003 Z= -1.9514 Tot= 3.7657 N-N= 3.377080623257D+02 E-N=-6.035156530678D+02 KE=-3.434120244397D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C8H8O2S1|SJ1815|06-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,1.3134636432,-2.8738685454,0.5 153665788|C,0.2259973075,-3.5349517984,0.0503666128|C,-0.9495407609,-2 .8201443603,-0.4302632979|C,-0.9373696398,-1.3615258028,-0.3671599131| C,0.2495242348,-0.7105132725,0.17254396|C,1.325496047,-1.4272729484,0. 5780164584|H,2.2015078714,-3.4043737241,0.8574517037|H,0.1992136448,-4 .6235424804,0.0042982338|H,0.2408727563,0.3782842922,0.2206258026|H,2. 2219876205,-0.9431280956,0.9639987287|C,-2.0926005675,-0.6575082787,-0 .6077134474|H,-2.8363585066,-0.9410270764,-1.3463332865|H,-2.185273757 2,0.3842185296,-0.322708124|S,-3.3389714987,-2.1215183959,0.7758025509 |O,-4.6868846395,-2.0908056962,0.3124800133|O,-2.8609443129,-2.1831221 026,2.1156358622|C,-2.1163849311,-3.4815323728,-0.7294676935|H,-2.8549 053185,-3.1234594134,-1.4404749329|H,-2.2264604229,-4.5422155478,-0.53 478869||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=2.699e-00 9|RMSF=3.533e-005|Dipole=1.214435,0.0267951,-0.8481693|PG=C01 [X(C8H8O 2S1)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:10:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3134636432,-2.8738685454,0.5153665788 C,0,0.2259973075,-3.5349517984,0.0503666128 C,0,-0.9495407609,-2.8201443603,-0.4302632979 C,0,-0.9373696398,-1.3615258028,-0.3671599131 C,0,0.2495242348,-0.7105132725,0.17254396 C,0,1.325496047,-1.4272729484,0.5780164584 H,0,2.2015078714,-3.4043737241,0.8574517037 H,0,0.1992136448,-4.6235424804,0.0042982338 H,0,0.2408727563,0.3782842922,0.2206258026 H,0,2.2219876205,-0.9431280956,0.9639987287 C,0,-2.0926005675,-0.6575082787,-0.6077134474 H,0,-2.8363585066,-0.9410270764,-1.3463332865 H,0,-2.1852737572,0.3842185296,-0.322708124 S,0,-3.3389714987,-2.1215183959,0.7758025509 O,0,-4.6868846395,-2.0908056962,0.3124800133 O,0,-2.8609443129,-2.1831221026,2.1156358622 C,0,-2.1163849311,-3.4815323728,-0.7294676935 H,0,-2.8549053185,-3.1234594134,-1.4404749329 H,0,-2.2264604229,-4.5422155478,-0.53478869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.46 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3742 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3741 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.3687 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4257 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.4239 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.3686 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5941 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6251 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7802 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4177 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4366 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1382 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9716 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 121.3759 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 119.8218 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9745 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8207 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3776 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4168 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1383 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4374 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.593 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7811 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6253 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 124.1361 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.214 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 91.3441 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.79 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 82.8493 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.2917 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 107.1187 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 113.5587 calculate D2E/DX2 analytically ! ! A27 A(11,14,17) 73.2676 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 128.6199 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 107.0889 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 113.57 calculate D2E/DX2 analytically ! ! A31 A(3,17,14) 91.35 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 124.1479 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 121.2014 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 82.8613 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 113.2839 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 111.7888 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.498 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5302 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.7952 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1766 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0072 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7205 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.725 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0027 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4566 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -170.9985 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5292 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 9.9874 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7321 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 169.71 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,11) -0.022 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,14) 123.9062 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -153.8072 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 5.4468 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,14) -45.4454 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 36.8412 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -163.9048 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4531 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.531 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0169 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -9.9672 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -36.7997 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 163.9384 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,14) 45.4691 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 153.8259 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -5.436 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,14) -123.9053 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4873 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.7956 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5391 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.178 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,15) -153.6173 calculate D2E/DX2 analytically ! ! D38 D(4,11,14,16) 58.5213 calculate D2E/DX2 analytically ! ! D39 D(4,11,14,17) -50.4098 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -29.3696 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) -177.231 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,17) 73.8379 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 81.3199 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) -66.5415 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,17) -175.4726 calculate D2E/DX2 analytically ! ! D46 D(11,14,17,3) 50.3987 calculate D2E/DX2 analytically ! ! D47 D(11,14,17,18) -73.8594 calculate D2E/DX2 analytically ! ! D48 D(11,14,17,19) 175.4478 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,3) 153.6452 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) 29.387 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -81.3057 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,3) -58.5179 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) 177.2239 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 66.5311 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313464 -2.873869 0.515367 2 6 0 0.225997 -3.534952 0.050367 3 6 0 -0.949541 -2.820144 -0.430263 4 6 0 -0.937370 -1.361526 -0.367160 5 6 0 0.249524 -0.710513 0.172544 6 6 0 1.325496 -1.427273 0.578016 7 1 0 2.201508 -3.404374 0.857452 8 1 0 0.199214 -4.623542 0.004298 9 1 0 0.240873 0.378284 0.220626 10 1 0 2.221988 -0.943128 0.963999 11 6 0 -2.092601 -0.657508 -0.607713 12 1 0 -2.836359 -0.941027 -1.346333 13 1 0 -2.185274 0.384219 -0.322708 14 16 0 -3.338971 -2.121518 0.775803 15 8 0 -4.686885 -2.090806 0.312480 16 8 0 -2.860944 -2.183122 2.115636 17 6 0 -2.116385 -3.481532 -0.729468 18 1 0 -2.854905 -3.123459 -1.440475 19 1 0 -2.226460 -4.542216 -0.534789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354931 0.000000 3 C 2.453221 1.457342 0.000000 4 C 2.851716 2.500306 1.460034 0.000000 5 C 2.435077 2.827178 2.500335 1.457331 0.000000 6 C 1.448002 2.435082 2.851756 2.453211 1.354942 7 H 1.089532 2.138008 3.453787 3.940235 3.396502 8 H 2.136376 1.089894 2.181909 3.474271 3.916968 9 H 3.437124 3.916966 3.474289 2.181900 1.089893 10 H 2.180469 3.396506 3.940273 3.453777 2.138018 11 C 4.216021 3.753485 2.452564 1.374069 2.469243 12 H 4.941946 4.249381 2.816087 2.177558 3.447143 13 H 4.853727 4.616634 3.436065 2.146361 2.715134 14 S 4.720065 3.902955 2.766234 2.766160 3.902840 15 O 6.054629 5.127443 3.879606 3.879771 5.127662 16 O 4.523679 3.952466 3.246670 3.246450 3.952113 17 C 3.699017 2.469362 1.374221 2.452707 3.753625 18 H 4.611172 3.447303 2.177830 2.816622 4.249897 19 H 4.051823 2.715057 2.146387 3.436079 4.616575 6 7 8 9 10 6 C 0.000000 7 H 2.180461 0.000000 8 H 3.437121 2.494679 0.000000 9 H 2.136392 4.307916 5.006676 0.000000 10 H 1.089530 2.463636 4.307910 2.494704 0.000000 11 C 3.698902 5.303899 4.621298 2.684047 4.600818 12 H 4.610921 6.025350 4.959821 3.696660 5.560980 13 H 4.051951 5.915240 5.556112 2.486249 4.779269 14 S 4.719995 5.687644 4.401602 4.401422 5.687556 15 O 6.054709 7.033662 5.512140 5.512498 7.033787 16 O 4.523479 5.357509 4.447242 4.446699 5.357243 17 C 4.216164 4.600920 2.684138 4.621420 5.304036 18 H 4.942379 5.561177 3.696655 4.960374 6.025793 19 H 4.853617 4.779113 2.486187 5.556051 5.915106 11 12 13 14 15 11 C 0.000000 12 H 1.085872 0.000000 13 H 1.083979 1.796662 0.000000 14 S 2.368730 2.479847 2.969253 0.000000 15 O 3.103451 2.738266 3.575929 1.425651 0.000000 16 O 3.214729 3.678129 3.604621 1.423888 2.567869 17 C 2.826748 2.711651 3.887702 2.368585 3.102780 18 H 2.712105 2.184541 3.741873 2.479938 2.737768 19 H 3.887697 3.741542 4.931169 2.969024 3.575047 16 17 18 19 16 O 0.000000 17 C 3.214786 0.000000 18 H 3.678341 1.085891 0.000000 19 H 3.604531 1.084004 1.796686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852630 -0.724019 0.446724 2 6 0 1.801513 -1.413649 -0.058648 3 6 0 0.656011 -0.730139 -0.645575 4 6 0 0.656056 0.729895 -0.645740 5 6 0 1.801559 1.413528 -0.058984 6 6 0 2.852632 0.723983 0.446625 7 1 0 3.719305 -1.231801 0.868759 8 1 0 1.783751 -2.503399 -0.058653 9 1 0 1.783830 2.503277 -0.059286 10 1 0 3.719318 1.231835 0.868545 11 6 0 -0.484815 1.413199 -0.991536 12 1 0 -1.177145 1.091765 -1.763855 13 1 0 -0.601613 2.465491 -0.759050 14 16 0 -1.810923 0.000208 0.370733 15 8 0 -3.125819 -0.000393 -0.180201 16 8 0 -1.421159 0.000700 1.740238 17 6 0 -0.485148 -1.413549 -0.990813 18 1 0 -1.177565 -1.092775 -1.763356 19 1 0 -0.601911 -2.465677 -0.757453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048353 0.7011337 0.6546692 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 337.7080623257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_PM6CheleoTS3.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) = 0.400175636764E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-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=5.82D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.37D-02 Max=1.02D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.80D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.92D-03 Max=8.36D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.82D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.98D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.84D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.85D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.36D-09 Max=3.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.94 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 -- -1.17908 -1.10949 -1.09184 -1.03165 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85893 -0.78215 -0.73672 -0.73123 Alpha occ. eigenvalues -- -0.64085 -0.61988 -0.60121 -0.55493 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53716 -0.53270 -0.52194 -0.51224 Alpha occ. eigenvalues -- -0.48190 -0.46678 -0.44360 -0.43512 -0.43165 Alpha occ. eigenvalues -- -0.41518 -0.39891 -0.32945 -0.32941 Alpha virt. eigenvalues -- -0.05481 -0.01557 0.01627 0.02778 0.04668 Alpha virt. eigenvalues -- 0.08205 0.10211 0.13076 0.13407 0.14853 Alpha virt. eigenvalues -- 0.15966 0.16998 0.17583 0.18358 0.19664 Alpha virt. eigenvalues -- 0.19752 0.20194 0.20425 0.20819 0.21389 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22061 0.28963 0.29306 Alpha virt. eigenvalues -- 0.30131 0.30225 0.33752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172225 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948659 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172175 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125507 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849776 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844511 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412502 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824316 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.660508 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672584 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643677 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412563 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834122 Mulliken charges: 1 1 C -0.125472 2 C -0.172225 3 C 0.051341 4 C 0.051293 5 C -0.172175 6 C -0.125507 7 H 0.150224 8 H 0.155489 9 H 0.155486 10 H 0.150227 11 C -0.412502 12 H 0.175684 13 H 0.165885 14 S 1.339492 15 O -0.672584 16 O -0.643677 17 C -0.412563 18 H 0.175705 19 H 0.165878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024752 2 C -0.016737 3 C 0.051341 4 C 0.051293 5 C -0.016688 6 C 0.024720 11 C -0.070933 14 S 1.339492 15 O -0.672584 16 O -0.643677 17 C -0.070980 APT charges: 1 1 C -0.161349 2 C -0.166750 3 C -0.081375 4 C -0.081466 5 C -0.166660 6 C -0.161473 7 H 0.190447 8 H 0.179005 9 H 0.179009 10 H 0.190447 11 C -0.265512 12 H 0.123405 13 H 0.220306 14 S 1.670548 15 O -0.955028 16 O -0.791709 17 C -0.265678 18 H 0.123469 19 H 0.220300 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029098 2 C 0.012255 3 C -0.081375 4 C -0.081466 5 C 0.012348 6 C 0.028974 11 C 0.078199 14 S 1.670548 15 O -0.955028 16 O -0.791709 17 C 0.078091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2207 Y= 0.0003 Z= -1.9514 Tot= 3.7657 N-N= 3.377080623257D+02 E-N=-6.035156530662D+02 KE=-3.434120244376D+01 Exact polarizability: 160.703 0.018 107.371 19.827 -0.007 61.746 Approx polarizability: 131.010 0.013 83.290 27.347 0.003 56.603 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 --- -484.7669 -3.0967 -1.9217 -0.1382 -0.0181 0.5655 Low frequencies --- 1.8030 73.6097 77.6443 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1525254 77.9308347 29.4801071 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 -- -484.7669 73.6096 77.6442 Red. masses -- 5.9746 7.6349 6.2104 Frc consts -- 0.8272 0.0244 0.0221 IR Inten -- 10.0160 3.4630 1.5956 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 2 6 -0.02 0.01 -0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 3 6 0.04 0.05 0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 4 6 0.04 -0.05 0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 5 6 -0.02 -0.01 -0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 6 6 0.01 -0.02 -0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 7 1 -0.01 -0.01 -0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 8 1 -0.02 0.02 -0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 9 1 -0.02 -0.02 -0.02 -0.09 0.00 0.00 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 6 -0.23 -0.16 0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 12 1 0.16 0.06 -0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.04 13 1 -0.27 -0.20 0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 16 0.16 0.00 -0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 15 8 0.04 0.00 0.03 -0.03 0.00 0.25 0.00 0.16 0.00 16 8 -0.02 0.00 -0.08 0.40 0.00 -0.13 0.00 -0.42 0.00 17 6 -0.23 0.16 0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 18 1 0.16 -0.06 -0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 19 1 -0.27 0.20 0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.7950 149.7474 165.1962 Red. masses -- 6.5193 10.1695 4.1056 Frc consts -- 0.0367 0.1344 0.0660 IR Inten -- 4.5161 4.9697 16.7324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.06 -0.18 0.00 0.10 0.04 -0.01 -0.10 2 6 -0.15 0.01 0.08 -0.07 0.00 -0.12 0.03 0.00 -0.11 3 6 -0.05 0.10 0.01 -0.04 0.00 -0.17 -0.03 0.02 0.05 4 6 0.05 0.10 -0.01 -0.04 0.00 -0.17 0.03 0.02 -0.05 5 6 0.15 0.01 -0.08 -0.07 0.00 -0.12 -0.03 0.00 0.11 6 6 0.09 -0.08 -0.06 -0.18 0.00 0.10 -0.04 -0.01 0.10 7 1 -0.16 -0.14 0.13 -0.25 0.00 0.25 0.10 -0.02 -0.25 8 1 -0.28 0.01 0.17 -0.03 0.00 -0.21 0.08 0.00 -0.23 9 1 0.28 0.01 -0.17 -0.03 0.00 -0.21 -0.08 0.00 0.23 10 1 0.16 -0.14 -0.13 -0.25 0.00 0.24 -0.10 -0.02 0.25 11 6 0.09 0.18 0.04 -0.08 0.00 -0.04 0.12 0.05 -0.25 12 1 0.01 0.22 0.10 -0.17 0.00 0.03 0.11 -0.07 -0.19 13 1 0.17 0.18 0.07 -0.07 0.00 -0.03 0.14 0.08 -0.40 14 16 0.00 -0.01 0.00 0.21 0.00 0.17 0.00 0.08 0.00 15 8 0.00 -0.45 0.00 0.38 0.00 -0.25 0.00 -0.11 0.00 16 8 0.00 0.12 0.00 -0.17 0.00 0.27 0.00 -0.15 0.00 17 6 -0.09 0.18 -0.04 -0.08 0.00 -0.05 -0.12 0.05 0.25 18 1 -0.01 0.22 -0.10 -0.17 0.00 0.03 -0.11 -0.07 0.19 19 1 -0.17 0.18 -0.07 -0.06 0.00 -0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.5310 241.1735 287.5026 Red. masses -- 5.2893 13.1407 3.8489 Frc consts -- 0.1613 0.4503 0.1874 IR Inten -- 5.2644 83.3214 25.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 2 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 3 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 4 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 5 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 6 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 7 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 8 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 9 1 -0.24 0.00 0.37 -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 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 12 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 13 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 14 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 15 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 18 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.0298 410.1909 442.4807 Red. masses -- 3.6306 2.5420 2.6359 Frc consts -- 0.2866 0.2520 0.3041 IR Inten -- 43.3907 0.5067 0.9945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 2 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 3 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 0.01 -0.10 -0.07 4 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 5 6 -0.06 -0.02 0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 6 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 -0.02 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 8 1 -0.10 0.02 0.12 -0.12 0.02 -0.15 0.20 -0.01 -0.14 9 1 -0.10 -0.02 0.12 0.12 0.02 0.15 -0.20 -0.01 0.14 10 1 -0.03 0.01 -0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 11 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 12 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 13 1 0.27 0.21 0.21 -0.35 -0.06 -0.17 0.21 0.03 0.03 14 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 18 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 19 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.1820 486.2597 558.3513 Red. masses -- 2.9800 4.8324 6.7795 Frc consts -- 0.3543 0.6732 1.2453 IR Inten -- 46.9898 0.3615 1.1516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 2 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 3 6 -0.10 0.00 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 4 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 5 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 7 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 8 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 0.14 0.20 0.05 11 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 12 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 13 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 19 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2174 729.1602 741.1128 Red. masses -- 3.1327 1.1329 1.0747 Frc consts -- 0.9258 0.3549 0.3478 IR Inten -- 0.0287 3.3310 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 2 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 3 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 6 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 7 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 8 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 9 1 -0.21 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 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 12 1 -0.16 0.06 0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 13 1 0.02 -0.06 0.16 -0.19 -0.10 0.38 0.22 0.13 -0.45 14 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 18 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 0.28 -0.17 -0.34 19 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 -0.22 0.13 0.45 19 20 21 A A A Frequencies -- 812.9825 820.6241 859.4003 Red. masses -- 1.2593 5.6172 2.7404 Frc consts -- 0.4904 2.2287 1.1925 IR Inten -- 73.9268 2.3863 6.3459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 2 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 4 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 5 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 8 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 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 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 12 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 13 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 17 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 18 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 19 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.2984 944.5586 955.8850 Red. masses -- 1.4651 1.5141 1.6193 Frc consts -- 0.6904 0.7959 0.8717 IR Inten -- 1.1314 5.6500 7.1553 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 2 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 3 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 4 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 5 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 6 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.04 7 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.02 -0.14 -0.20 8 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.12 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 11 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 12 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.38 0.02 13 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 18 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.29 0.39 -0.01 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6855 976.2083 985.6505 Red. masses -- 1.6687 2.9142 1.6947 Frc consts -- 0.8998 1.6363 0.9700 IR Inten -- 21.2417 194.8682 0.0194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 0.06 0.00 -0.13 2 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 -0.05 0.01 0.08 3 6 -0.01 0.00 0.01 -0.03 0.02 0.05 0.01 0.00 -0.03 4 6 -0.01 -0.01 0.01 -0.03 -0.02 0.05 -0.01 0.00 0.03 5 6 0.06 0.04 -0.08 0.04 0.00 -0.07 0.05 0.01 -0.08 6 6 -0.02 0.01 0.07 -0.02 0.01 0.04 -0.06 0.00 0.13 7 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 -0.26 -0.03 0.51 8 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 0.15 0.01 -0.33 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 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 -0.01 -0.01 -0.01 12 1 0.03 0.22 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 13 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 14 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 15 8 -0.07 0.00 -0.04 0.19 0.00 0.10 0.00 0.00 0.00 16 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 17 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 0.01 -0.01 0.01 18 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 19 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.2183 1049.0458 1103.5226 Red. masses -- 1.7269 1.1969 1.8019 Frc consts -- 1.0694 0.7761 1.2928 IR Inten -- 37.9643 2.1653 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 -0.03 2 6 0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 0.06 0.01 3 6 0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 4 6 0.01 0.00 -0.03 0.00 0.00 0.03 0.01 0.04 0.01 5 6 0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.03 7 1 0.02 0.05 0.03 0.01 0.03 0.02 0.02 0.31 0.01 8 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 0.53 0.06 0.27 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 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 12 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 13 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 0.04 -0.01 0.03 14 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 18 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 19 1 0.25 -0.15 -0.35 0.29 -0.11 -0.32 0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1164.9939 1193.3497 1223.3534 Red. masses -- 1.3490 1.0584 17.7610 Frc consts -- 1.0788 0.8880 15.6611 IR Inten -- 11.2443 1.5734 220.8203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 8 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 9 1 0.30 -0.06 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 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 12 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 13 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 18 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 19 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8246 1304.7061 1314.1701 Red. masses -- 1.3218 1.1456 1.1765 Frc consts -- 1.2538 1.1490 1.1971 IR Inten -- 0.0145 13.4028 55.8618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 2 6 0.01 0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 3 6 0.05 -0.08 0.03 0.02 0.05 0.00 0.06 -0.01 0.03 4 6 -0.05 -0.08 -0.03 -0.02 0.05 0.00 0.06 0.01 0.03 5 6 -0.01 0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 7 1 -0.05 -0.07 -0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 8 1 -0.61 0.04 -0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 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 6 0.00 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 12 1 0.05 -0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 13 1 -0.07 0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 14 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.03 -0.01 0.01 0.00 0.01 0.02 0.01 0.00 18 1 -0.05 -0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 19 1 0.07 0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7642 1381.9603 1449.1216 Red. masses -- 2.0044 1.9504 6.6466 Frc consts -- 2.1675 2.1947 8.2235 IR Inten -- 0.1098 1.8564 29.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.02 -0.02 0.15 -0.01 -0.03 0.17 -0.02 2 6 0.10 -0.08 0.05 0.06 0.00 0.03 0.19 -0.11 0.10 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 -0.17 0.36 -0.08 4 6 0.06 0.08 0.04 0.05 0.07 0.02 -0.17 -0.36 -0.08 5 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 0.19 0.11 0.10 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 -0.03 -0.17 -0.02 7 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 -0.22 -0.31 -0.11 8 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 0.02 -0.04 0.00 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 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 0.04 0.02 0.02 12 1 -0.10 0.31 0.02 0.02 -0.21 0.01 0.02 -0.07 0.02 13 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 -0.26 -0.03 -0.10 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 0.04 -0.02 0.02 18 1 0.10 0.31 -0.02 0.02 0.21 0.01 0.02 0.07 0.02 19 1 0.17 -0.04 0.14 0.26 -0.04 0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.9759 1641.0750 1652.0908 Red. masses -- 7.0356 9.5796 9.8625 Frc consts -- 9.7414 15.2004 15.8601 IR Inten -- 72.9791 3.5621 2.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.04 -0.09 -0.06 -0.04 0.28 0.32 0.14 2 6 -0.17 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 3 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 4 6 0.28 -0.26 0.09 -0.42 0.17 -0.16 -0.15 0.07 -0.05 5 6 -0.17 0.05 -0.07 0.00 0.05 0.00 -0.29 0.21 -0.14 6 6 0.08 -0.03 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 7 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 8 1 0.24 -0.04 0.09 0.09 0.04 0.03 -0.04 -0.18 -0.01 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 6 -0.17 0.19 -0.11 0.30 -0.19 0.11 0.13 -0.08 0.05 12 1 -0.23 -0.20 0.14 0.18 0.12 0.07 0.08 0.04 0.04 13 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 14 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 18 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 19 1 -0.08 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.1761 2698.8125 2702.2157 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8907 4.6946 4.7120 IR Inten -- 0.4904 17.2773 89.9670 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 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 6 0.02 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 12 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.39 0.14 0.42 13 1 -0.01 -0.02 0.00 0.07 -0.36 -0.06 -0.07 0.39 0.07 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 18 1 -0.01 0.00 0.02 0.40 -0.15 0.43 0.38 -0.14 0.41 19 1 0.01 -0.02 0.00 -0.07 -0.37 0.07 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0272 2748.4087 2753.7027 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7449 4.7574 4.7878 IR Inten -- 43.6311 53.1018 59.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 7 1 0.42 -0.24 0.21 0.32 -0.19 0.16 -0.36 0.20 -0.17 8 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.08 13 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.03 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0378 2761.6525 2770.6116 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 420.3623 249.5650 21.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 7 1 -0.09 0.05 -0.04 0.43 -0.25 0.21 -0.16 0.09 -0.08 8 1 0.00 0.14 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 9 1 0.00 0.16 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 0.11 0.07 0.06 0.42 0.24 0.21 -0.16 -0.09 -0.08 11 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 12 1 -0.22 -0.11 -0.25 0.12 0.06 0.13 0.23 0.11 0.26 13 1 -0.07 0.55 0.12 0.03 -0.24 -0.06 0.07 -0.52 -0.12 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 18 1 0.23 -0.12 0.26 0.10 -0.05 0.11 0.23 -0.11 0.26 19 1 0.07 0.57 -0.13 0.02 0.21 -0.05 0.06 0.51 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.194262574.032822756.72234 X 0.99977 0.00001 0.02126 Y -0.00001 1.00000 -0.00008 Z -0.02126 0.00008 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) 0.09622 0.03365 0.03142 Rotational constants (GHZ): 2.00484 0.70113 0.65467 1 imaginary frequencies ignored. Zero-point vibrational energy 345399.5 (Joules/Mol) 82.55247 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.91 111.71 140.70 215.45 237.68 (Kelvin) 327.37 346.99 413.65 526.63 590.17 636.63 646.27 699.62 803.34 1018.97 1049.10 1066.29 1169.70 1180.69 1236.48 1286.69 1359.01 1375.30 1376.46 1404.54 1418.13 1475.06 1509.34 1587.72 1676.16 1716.96 1760.13 1825.55 1877.18 1890.80 1949.20 1988.33 2084.96 2205.61 2361.14 2376.99 2487.90 3882.98 3887.88 3948.04 3954.34 3961.96 3972.51 3973.40 3986.29 Zero-point correction= 0.131556 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095052 Sum of electronic and zero-point Energies= 0.135557 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.336 100.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.375 29.293 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.950 Vibration 3 0.603 1.951 3.498 Vibration 4 0.618 1.903 2.675 Vibration 5 0.624 1.885 2.489 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.794 Vibration 8 0.685 1.697 1.489 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 1.281 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.190135D-43 -43.720939 -100.671182 Total V=0 0.617122D+17 16.790371 38.661258 Vib (Bot) 0.245487D-57 -57.609971 -132.651861 Vib (Bot) 1 0.280044D+01 0.447227 1.029778 Vib (Bot) 2 0.265335D+01 0.423795 0.975824 Vib (Bot) 3 0.209944D+01 0.322103 0.741669 Vib (Bot) 4 0.135417D+01 0.131674 0.303190 Vib (Bot) 5 0.122181D+01 0.087002 0.200330 Vib (Bot) 6 0.866564D+00 -0.062199 -0.143219 Vib (Bot) 7 0.812593D+00 -0.090127 -0.207525 Vib (Bot) 8 0.666056D+00 -0.176489 -0.406381 Vib (Bot) 9 0.498732D+00 -0.302133 -0.695687 Vib (Bot) 10 0.431255D+00 -0.365266 -0.841055 Vib (Bot) 11 0.389914D+00 -0.409031 -0.941829 Vib (Bot) 12 0.382030D+00 -0.417902 -0.962255 Vib (Bot) 13 0.342094D+00 -0.465855 -1.072671 Vib (Bot) 14 0.278806D+00 -0.554697 -1.277238 Vib (V=0) 0.796781D+03 2.901339 6.680579 Vib (V=0) 1 0.334473D+01 0.524361 1.207385 Vib (V=0) 2 0.320005D+01 0.505157 1.163167 Vib (V=0) 3 0.265815D+01 0.424580 0.977632 Vib (V=0) 4 0.194353D+01 0.288591 0.664506 Vib (V=0) 5 0.182016D+01 0.260108 0.598922 Vib (V=0) 6 0.150047D+01 0.176226 0.405776 Vib (V=0) 7 0.145410D+01 0.162594 0.374387 Vib (V=0) 8 0.133285D+01 0.124780 0.287316 Vib (V=0) 9 0.120621D+01 0.081423 0.187484 Vib (V=0) 10 0.116029D+01 0.064566 0.148669 Vib (V=0) 11 0.113406D+01 0.054636 0.125805 Vib (V=0) 12 0.112924D+01 0.052788 0.121548 Vib (V=0) 13 0.110583D+01 0.043688 0.100595 Vib (V=0) 14 0.107248D+01 0.030389 0.069973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904728D+06 5.956518 13.715390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052107 -0.000034837 -0.000015449 2 6 0.000055318 0.000019892 0.000016689 3 6 -0.000052369 0.000010890 0.000041016 4 6 0.000066579 -0.000086535 0.000017651 5 6 0.000082019 -0.000030245 0.000033593 6 6 -0.000056505 0.000046190 -0.000036096 7 1 -0.000002812 -0.000002514 0.000000319 8 1 0.000003472 0.000000509 -0.000000526 9 1 0.000003720 -0.000000624 0.000001824 10 1 -0.000004187 0.000001942 0.000003741 11 6 -0.000042265 0.000059275 -0.000083239 12 1 -0.000039468 0.000004710 0.000013859 13 1 0.000015831 0.000010406 -0.000014984 14 16 -0.000025368 -0.000013241 0.000045973 15 8 -0.000021438 0.000006427 0.000004925 16 8 -0.000015579 -0.000000764 0.000017150 17 6 0.000086261 0.000003735 -0.000050179 18 1 -0.000017221 0.000004914 0.000032137 19 1 0.000016118 -0.000000130 -0.000028404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086535 RMS 0.000035325 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095877 RMS 0.000019175 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 --- -0.04167 0.00525 0.00664 0.00668 0.00753 Eigenvalues --- 0.00851 0.01092 0.01474 0.01736 0.01964 Eigenvalues --- 0.02182 0.02272 0.02384 0.02407 0.02884 Eigenvalues --- 0.03021 0.03188 0.03766 0.04067 0.04335 Eigenvalues --- 0.04545 0.04984 0.04996 0.05693 0.10315 Eigenvalues --- 0.10930 0.11041 0.11053 0.12183 0.12760 Eigenvalues --- 0.14793 0.14942 0.16009 0.25636 0.25678 Eigenvalues --- 0.26053 0.26206 0.27067 0.27392 0.27710 Eigenvalues --- 0.27989 0.31676 0.35734 0.39203 0.42874 Eigenvalues --- 0.49768 0.52295 0.57048 0.60806 0.63724 Eigenvalues --- 0.70459 Eigenvectors required to have negative eigenvalues: R18 R15 D21 D27 D18 1 -0.56789 -0.56779 0.24247 -0.24241 0.20001 D30 A27 A34 A23 R7 1 -0.19995 0.12035 0.10387 0.10384 0.09755 Angle between quadratic step and forces= 86.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030875 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56045 -0.00006 0.00000 -0.00004 -0.00004 2.56041 R2 2.73633 0.00001 0.00000 -0.00003 -0.00003 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75398 0.00001 0.00000 -0.00007 -0.00007 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75906 -0.00004 0.00000 -0.00036 -0.00036 2.75870 R7 2.59690 -0.00004 0.00000 0.00013 0.00013 2.59703 R8 2.75396 0.00002 0.00000 -0.00005 -0.00005 2.75391 R9 2.59661 0.00010 0.00000 0.00042 0.00042 2.59703 R10 2.56047 -0.00008 0.00000 -0.00006 -0.00006 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R13 2.05200 0.00002 0.00000 0.00003 0.00003 2.05203 R14 2.04842 0.00000 0.00000 0.00005 0.00005 2.04847 R15 4.47625 0.00005 0.00000 -0.00142 -0.00142 4.47483 R16 2.69409 0.00002 0.00000 0.00012 0.00012 2.69421 R17 2.69076 0.00001 0.00000 0.00009 0.00009 2.69085 R18 4.47598 0.00005 0.00000 -0.00114 -0.00114 4.47483 R19 2.05204 -0.00001 0.00000 0.00000 0.00000 2.05203 R20 2.04847 -0.00001 0.00000 0.00000 0.00000 2.04847 A1 2.10476 0.00001 0.00000 0.00000 0.00000 2.10477 A2 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A4 2.11914 0.00000 0.00000 -0.00010 -0.00010 2.11904 A5 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A6 2.04445 0.00000 0.00000 0.00008 0.00008 2.04453 A7 2.05899 0.00000 0.00000 0.00010 0.00010 2.05910 A8 2.11841 0.00000 0.00000 0.00011 0.00011 2.11851 A9 2.09129 0.00001 0.00000 -0.00014 -0.00014 2.09115 A10 2.05904 0.00000 0.00000 0.00005 0.00005 2.05910 A11 2.09127 -0.00001 0.00000 -0.00012 -0.00012 2.09115 A12 2.11844 0.00002 0.00000 0.00008 0.00008 2.11851 A13 2.11912 0.00000 0.00000 -0.00008 -0.00008 2.11904 A14 2.04445 0.00001 0.00000 0.00008 0.00008 2.04453 A15 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10475 0.00001 0.00000 0.00002 0.00002 2.10477 A17 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A18 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A19 2.16658 0.00001 0.00000 0.00031 0.00031 2.16689 A20 2.11558 0.00000 0.00000 -0.00038 -0.00038 2.11521 A21 1.59426 -0.00001 0.00000 0.00015 0.00015 1.59440 A22 1.95110 -0.00001 0.00000 -0.00019 -0.00019 1.95092 A23 1.44599 -0.00001 0.00000 0.00015 0.00015 1.44614 A24 1.97731 0.00001 0.00000 0.00057 0.00057 1.97789 A25 1.86957 0.00000 0.00000 -0.00017 -0.00017 1.86940 A26 1.98197 0.00002 0.00000 0.00044 0.00044 1.98242 A27 1.27876 -0.00002 0.00000 0.00024 0.00024 1.27900 A28 2.24484 -0.00002 0.00000 -0.00065 -0.00065 2.24419 A29 1.86905 0.00002 0.00000 0.00035 0.00035 1.86941 A30 1.98217 0.00000 0.00000 0.00025 0.00024 1.98242 A31 1.59436 0.00002 0.00000 0.00005 0.00005 1.59440 A32 2.16679 0.00001 0.00000 0.00010 0.00010 2.16689 A33 2.11536 -0.00002 0.00000 -0.00016 -0.00016 2.11521 A34 1.44620 -0.00002 0.00000 -0.00006 -0.00006 1.44615 A35 1.97718 0.00001 0.00000 0.00071 0.00071 1.97789 A36 1.95108 0.00000 0.00000 -0.00017 -0.00017 1.95092 D1 0.02615 -0.00001 0.00000 -0.00014 -0.00014 0.02600 D2 -3.13339 -0.00001 0.00000 -0.00009 -0.00009 -3.13348 D3 -3.12056 0.00000 0.00000 -0.00011 -0.00011 -3.12068 D4 0.00308 0.00000 0.00000 -0.00006 -0.00006 0.00302 D5 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D6 3.13671 0.00000 0.00000 -0.00002 -0.00002 3.13670 D7 -3.13679 0.00000 0.00000 0.00010 0.00010 -3.13670 D8 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D9 -0.02542 0.00001 0.00000 0.00008 0.00008 -0.02534 D10 -2.98449 -0.00001 0.00000 -0.00034 -0.00034 -2.98483 D11 3.13338 0.00001 0.00000 0.00003 0.00003 3.13341 D12 0.17431 -0.00001 0.00000 -0.00039 -0.00039 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96238 -0.00001 0.00000 -0.00006 -0.00006 -2.96244 D15 2.96200 0.00001 0.00000 0.00044 0.00044 2.96244 D16 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D17 2.16257 0.00000 0.00000 0.00041 0.00041 2.16298 D18 -2.68444 -0.00001 0.00000 0.00036 0.00036 -2.68408 D19 0.09506 -0.00002 0.00000 -0.00044 -0.00044 0.09463 D20 -0.79317 -0.00001 0.00000 -0.00005 -0.00005 -0.79322 D21 0.64300 -0.00003 0.00000 -0.00009 -0.00009 0.64291 D22 -2.86068 -0.00003 0.00000 -0.00089 -0.00089 -2.86157 D23 0.02536 0.00000 0.00000 -0.00002 -0.00002 0.02534 D24 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98481 0.00001 0.00000 0.00002 0.00002 2.98483 D26 -0.17396 0.00001 0.00000 0.00004 0.00004 -0.17392 D27 -0.64228 0.00002 0.00000 -0.00063 -0.00063 -0.64290 D28 2.86126 0.00002 0.00000 0.00031 0.00031 2.86157 D29 0.79359 0.00001 0.00000 -0.00036 -0.00036 0.79322 D30 2.68477 0.00001 0.00000 -0.00069 -0.00069 2.68408 D31 -0.09488 0.00001 0.00000 0.00025 0.00025 -0.09463 D32 -2.16256 0.00000 0.00000 -0.00042 -0.00042 -2.16298 D33 -0.02596 0.00000 0.00000 -0.00004 -0.00004 -0.02600 D34 3.12057 0.00000 0.00000 0.00011 0.00011 3.12068 D35 3.13355 0.00000 0.00000 -0.00006 -0.00006 3.13348 D36 -0.00311 0.00000 0.00000 0.00009 0.00009 -0.00302 D37 -2.68113 -0.00001 0.00000 -0.00039 -0.00039 -2.68152 D38 1.02139 0.00000 0.00000 0.00037 0.00037 1.02176 D39 -0.87982 0.00001 0.00000 0.00009 0.00009 -0.87973 D40 -0.51260 0.00001 0.00000 -0.00010 -0.00010 -0.51270 D41 -3.09326 0.00001 0.00000 0.00065 0.00065 -3.09261 D42 1.28872 0.00002 0.00000 0.00037 0.00037 1.28909 D43 1.41930 0.00000 0.00000 -0.00023 -0.00023 1.41907 D44 -1.16137 0.00000 0.00000 0.00053 0.00053 -1.16084 D45 -3.06257 0.00001 0.00000 0.00024 0.00024 -3.06233 D46 0.87962 0.00002 0.00000 0.00011 0.00011 0.87973 D47 -1.28909 0.00000 0.00000 0.00000 0.00000 -1.28909 D48 3.06214 0.00001 0.00000 0.00019 0.00019 3.06233 D49 2.68161 0.00001 0.00000 -0.00010 -0.00010 2.68151 D50 0.51290 -0.00001 0.00000 -0.00020 -0.00020 0.51270 D51 -1.41905 0.00000 0.00000 -0.00002 -0.00002 -1.41907 D52 -1.02133 0.00000 0.00000 -0.00043 -0.00043 -1.02176 D53 3.09314 -0.00001 0.00000 -0.00053 -0.00053 3.09261 D54 1.16119 0.00000 0.00000 -0.00034 -0.00034 1.16084 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.840599D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.46 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3742 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3741 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3549 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3687 -DE/DX = 0.0001 ! ! R16 R(14,15) 1.4257 -DE/DX = 0.0 ! ! R17 R(14,16) 1.4239 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3686 -DE/DX = 0.0001 ! ! R19 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R20 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5941 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6251 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7802 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4177 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4366 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1382 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9716 -DE/DX = 0.0 ! ! A8 A(2,3,17) 121.3759 -DE/DX = 0.0 ! ! A9 A(4,3,17) 119.8218 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9745 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8207 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3776 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4168 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1383 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4374 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.593 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7811 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6253 -DE/DX = 0.0 ! ! A19 A(4,11,12) 124.1361 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.214 -DE/DX = 0.0 ! ! A21 A(4,11,14) 91.3441 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.79 -DE/DX = 0.0 ! ! A23 A(12,11,14) 82.8493 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.2917 -DE/DX = 0.0 ! ! A25 A(11,14,15) 107.1187 -DE/DX = 0.0 ! ! A26 A(11,14,16) 113.5587 -DE/DX = 0.0 ! ! A27 A(11,14,17) 73.2676 -DE/DX = 0.0 ! ! A28 A(15,14,16) 128.6199 -DE/DX = 0.0 ! ! A29 A(15,14,17) 107.0889 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.57 -DE/DX = 0.0 ! ! A31 A(3,17,14) 91.35 -DE/DX = 0.0 ! ! A32 A(3,17,18) 124.1479 -DE/DX = 0.0 ! ! A33 A(3,17,19) 121.2014 -DE/DX = 0.0 ! ! A34 A(14,17,18) 82.8613 -DE/DX = 0.0 ! ! A35 A(14,17,19) 113.2839 -DE/DX = 0.0 ! ! A36 A(18,17,19) 111.7888 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.498 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5302 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.7952 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1766 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0072 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7205 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.725 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0027 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4566 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -170.9985 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5292 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 9.9874 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7321 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 169.71 -DE/DX = 0.0 ! ! D16 D(17,3,4,11) -0.022 -DE/DX = 0.0 ! ! D17 D(2,3,17,14) 123.9062 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -153.8072 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 5.4468 -DE/DX = 0.0 ! ! D20 D(4,3,17,14) -45.4454 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 36.8412 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -163.9048 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4531 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.531 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0169 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.9672 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -36.7997 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 163.9384 -DE/DX = 0.0 ! ! D29 D(3,4,11,14) 45.4691 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 153.8259 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -5.436 -DE/DX = 0.0 ! ! D32 D(5,4,11,14) -123.9053 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4873 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.7956 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5391 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.178 -DE/DX = 0.0 ! ! D37 D(4,11,14,15) -153.6173 -DE/DX = 0.0 ! ! D38 D(4,11,14,16) 58.5213 -DE/DX = 0.0 ! ! D39 D(4,11,14,17) -50.4098 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -29.3696 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -177.231 -DE/DX = 0.0 ! ! D42 D(12,11,14,17) 73.8379 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 81.3199 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) -66.5415 -DE/DX = 0.0 ! ! D45 D(13,11,14,17) -175.4726 -DE/DX = 0.0 ! ! D46 D(11,14,17,3) 50.3987 -DE/DX = 0.0 ! ! D47 D(11,14,17,18) -73.8594 -DE/DX = 0.0 ! ! D48 D(11,14,17,19) 175.4478 -DE/DX = 0.0 ! ! D49 D(15,14,17,3) 153.6452 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 29.387 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -81.3057 -DE/DX = 0.0 ! ! D52 D(16,14,17,3) -58.5179 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 177.2239 -DE/DX = 0.0 ! ! 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THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:10:08 2018.