Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10348. 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 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS _chel_xyleneSO2.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 0.82735 -0.69276 -0.00023 C 0.85897 0.72547 -0.00021 C 2.11351 1.37533 -0.00027 C 3.3095 0.66336 -0.00036 C 3.27916 -0.73449 -0.00038 C 2.0538 -1.3948 -0.00031 C -0.36399 -1.53054 -0.00017 C -0.29681 1.60604 -0.0001 H 2.14127 2.46569 -0.00025 H 4.26074 1.19229 -0.00042 H 4.20682 -1.3038 -0.00046 H 2.03645 -2.48526 -0.00033 H -0.60964 -2.05311 -0.91196 H -0.55684 2.11329 -0.91375 S -2.21184 0.00094 0.00036 O -2.85045 -0.0069 1.27032 O -2.8511 -0.00683 -1.26926 H -0.60932 -2.05341 0.91153 H -0.55652 2.11347 0.91353 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4186 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4132 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4564 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4129 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.453 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3919 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3982 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3919 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0792 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0792 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0769 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4987 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0769 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4215 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4215 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5106 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.3928 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.0966 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6615 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.0262 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.3123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.8501 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3073 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5219 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1585 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.3196 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5623 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2941 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1436 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.8936 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8761 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.2302 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6891 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2325 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 117.6883 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 97.696 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 115.3003 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 97.6974 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 118.5205 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 102.7286 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 118.5197 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 96.7581 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 116.0797 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 96.7593 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 79.62 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.0336 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.033 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.366 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.3652 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.5752 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9988 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9997 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0008 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9996 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.4263 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0096 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -107.4469 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.5742 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9899 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 72.5526 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0005 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0008 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -105.065 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0082 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 105.0826 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 74.9359 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9908 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -74.9164 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0007 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9993 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0003 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0006 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9992 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0096 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -108.0378 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 108.056 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5085 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 130.4442 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -13.4621 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5274 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 13.4801 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -130.4262 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0092 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 107.6584 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -107.6762 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.3026 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -131.0298 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 13.6356 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.3206 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -13.6529 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 131.0124 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827353 -0.692762 -0.000230 2 6 0 0.858967 0.725470 -0.000206 3 6 0 2.113511 1.375333 -0.000268 4 6 0 3.309501 0.663358 -0.000362 5 6 0 3.279157 -0.734493 -0.000382 6 6 0 2.053795 -1.394800 -0.000310 7 6 0 -0.363990 -1.530543 -0.000170 8 6 0 -0.296810 1.606037 -0.000102 9 1 0 2.141266 2.465691 -0.000248 10 1 0 4.260738 1.192289 -0.000420 11 1 0 4.206817 -1.303803 -0.000456 12 1 0 2.036446 -2.485258 -0.000327 13 1 0 -0.609638 -2.053110 -0.911957 14 1 0 -0.556837 2.113286 -0.913747 15 16 0 -2.211840 0.000943 0.000364 16 8 0 -2.850449 -0.006902 1.270320 17 8 0 -2.851103 -0.006828 -1.269264 18 1 0 -0.609323 -2.053407 0.911533 19 1 0 -0.556517 2.113470 0.913534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418584 0.000000 3 C 2.435409 1.412870 0.000000 4 C 2.828448 2.451321 1.391869 0.000000 5 C 2.452159 2.826449 2.410414 1.398180 0.000000 6 C 1.413159 2.433754 2.770777 2.410977 1.391947 7 C 1.456425 2.566168 3.818655 4.278754 3.729104 8 C 2.558949 1.453003 2.421337 3.727482 4.273830 9 H 3.420847 2.161634 1.090711 2.147831 3.396465 10 H 3.916829 3.433652 2.155015 1.088402 2.162404 11 H 3.434261 3.914850 3.399956 2.162151 1.088424 12 H 2.162163 3.419829 3.861360 3.396241 2.146977 13 H 2.178701 3.272399 4.472241 4.854879 4.206239 14 H 3.259509 2.182909 2.917152 4.229082 4.864045 15 S 3.117358 3.155122 4.538459 5.560935 5.540028 16 O 3.951067 3.988781 5.307152 6.325256 6.302074 17 O 3.951201 3.988908 5.307364 6.325528 6.302352 18 H 2.178693 3.272507 4.472300 4.854848 4.206115 19 H 3.259601 2.182902 2.917007 4.228963 4.864004 6 7 8 9 10 6 C 0.000000 7 C 2.421593 0.000000 8 C 3.811872 3.137299 0.000000 9 H 3.861482 4.716587 2.585192 0.000000 10 H 3.400533 5.366742 4.576290 2.472593 0.000000 11 H 2.154944 4.576427 5.361886 4.298324 2.496674 12 H 1.090596 2.583326 4.709860 4.952058 4.297886 13 H 2.891081 1.079247 3.784006 5.368263 5.923181 14 H 4.467262 3.761556 1.076876 2.870266 4.989131 15 S 4.488178 2.400000 2.498733 5.002451 6.581305 16 O 5.252844 3.180897 3.276678 5.713605 7.322692 17 O 5.253069 3.180886 3.276663 5.713799 7.322986 18 H 2.890920 1.079249 3.784214 5.368364 5.923149 19 H 4.467303 3.761749 1.076878 2.870033 4.988971 11 12 13 14 15 11 H 0.000000 12 H 2.471102 0.000000 13 H 4.958884 2.831887 0.000000 14 H 5.933211 5.357804 4.166731 0.000000 15 S 6.549925 4.922309 2.760166 2.834894 0.000000 16 O 7.287100 5.624814 3.737718 3.811299 1.421503 17 O 7.287404 5.625029 3.055995 3.144031 1.421504 18 H 4.958713 2.831621 1.823490 4.549256 2.760189 19 H 5.933168 5.357882 4.549245 1.827281 2.834915 16 17 18 19 16 O 0.000000 17 O 2.539584 0.000000 18 H 3.056069 3.737638 0.000000 19 H 3.144105 3.811220 4.167212 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827353 -0.692762 -0.000230 2 6 0 0.858967 0.725470 -0.000206 3 6 0 2.113511 1.375333 -0.000268 4 6 0 3.309501 0.663358 -0.000362 5 6 0 3.279157 -0.734493 -0.000382 6 6 0 2.053795 -1.394800 -0.000310 7 6 0 -0.363990 -1.530543 -0.000170 8 6 0 -0.296810 1.606037 -0.000102 9 1 0 2.141266 2.465691 -0.000248 10 1 0 4.260738 1.192289 -0.000420 11 1 0 4.206817 -1.303803 -0.000456 12 1 0 2.036446 -2.485258 -0.000327 13 1 0 -0.609638 -2.053110 -0.911957 14 1 0 -0.556837 2.113286 -0.913747 15 16 0 -2.211840 0.000943 0.000364 16 8 0 -2.850449 -0.006902 1.270320 17 8 0 -2.851103 -0.006828 -1.269264 18 1 0 -0.609323 -2.053407 0.911533 19 1 0 -0.556517 2.113470 0.913534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3302938 0.5606427 0.5011561 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 328.4880351748 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) = 0.557480576726E-01 A.U. after 22 cycles NFock= 21 Conv=0.57D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=2.55D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=5.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.72D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=3.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.97D-07 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=3.30D-07 Max=6.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=8.44D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.97D-08 Max=2.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19668 -1.10921 -1.10321 -0.99686 -0.98922 Alpha occ. eigenvalues -- -0.88762 -0.85128 -0.77933 -0.74448 -0.73088 Alpha occ. eigenvalues -- -0.63024 -0.58339 -0.58090 -0.57818 -0.55830 Alpha occ. eigenvalues -- -0.55436 -0.54609 -0.54067 -0.52465 -0.52264 Alpha occ. eigenvalues -- -0.46976 -0.45943 -0.45770 -0.45296 -0.45046 Alpha occ. eigenvalues -- -0.38614 -0.35843 -0.34780 -0.31063 Alpha virt. eigenvalues -- -0.08151 0.00032 0.00466 0.00500 0.04933 Alpha virt. eigenvalues -- 0.08896 0.09527 0.13700 0.15093 0.16285 Alpha virt. eigenvalues -- 0.17597 0.17795 0.17825 0.18415 0.20212 Alpha virt. eigenvalues -- 0.20517 0.20801 0.21078 0.21771 0.21876 Alpha virt. eigenvalues -- 0.22097 0.22246 0.22804 0.26272 0.26559 Alpha virt. eigenvalues -- 0.26902 0.28384 0.31009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.970506 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.974906 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164994 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142749 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167780 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.474419 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.455983 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848156 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852034 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852223 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848352 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832841 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834921 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.368964 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699649 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699653 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832846 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834925 Mulliken charges: 1 1 C 0.029494 2 C 0.025094 3 C -0.164994 4 C -0.144099 5 C -0.142749 6 C -0.167780 7 C -0.474419 8 C -0.455983 9 H 0.151844 10 H 0.147966 11 H 0.147777 12 H 0.151648 13 H 0.167159 14 H 0.165079 15 S 1.631036 16 O -0.699649 17 O -0.699653 18 H 0.167154 19 H 0.165075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029494 2 C 0.025094 3 C -0.013150 4 C 0.003867 5 C 0.005028 6 C -0.016132 7 C -0.140106 8 C -0.125828 15 S 1.631036 16 O -0.699649 17 O -0.699653 APT charges: 1 1 C 0.029494 2 C 0.025094 3 C -0.164994 4 C -0.144099 5 C -0.142749 6 C -0.167780 7 C -0.474419 8 C -0.455983 9 H 0.151844 10 H 0.147966 11 H 0.147777 12 H 0.151648 13 H 0.167159 14 H 0.165079 15 S 1.631036 16 O -0.699649 17 O -0.699653 18 H 0.167154 19 H 0.165075 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029494 2 C 0.025094 3 C -0.013150 4 C 0.003867 5 C 0.005028 6 C -0.016132 7 C -0.140106 8 C -0.125828 15 S 1.631036 16 O -0.699649 17 O -0.699653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0604 Y= 0.0199 Z= -0.0007 Tot= 3.0605 N-N= 3.284880351748D+02 E-N=-5.853567394916D+02 KE=-3.410483501321D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.334 5.671 137.764 -0.010 0.000 45.831 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 0.000051294 0.000003402 -0.000001426 2 6 -0.000274193 -0.000172475 -0.000000883 3 6 0.000456920 0.000030046 0.000002206 4 6 -0.000320771 0.000291336 0.000000107 5 6 -0.000326713 -0.000290883 -0.000000009 6 6 0.000379274 0.000087616 0.000001687 7 6 -0.049715649 0.041218183 0.000014138 8 6 -0.048445918 -0.040454441 0.000011628 9 1 -0.000069983 -0.000156372 -0.000000090 10 1 0.000067982 -0.000052483 -0.000000164 11 1 0.000069707 0.000030908 -0.000000092 12 1 -0.000081459 0.000101314 0.000000057 13 1 0.000079653 0.000003920 0.000076968 14 1 0.000077357 -0.000021004 0.000149131 15 16 0.097886596 -0.000523065 -0.000024829 16 8 0.000001792 -0.000039572 -0.000147477 17 8 0.000002059 -0.000039658 0.000147295 18 1 0.000081814 0.000001171 -0.000077964 19 1 0.000080238 -0.000017943 -0.000150282 ------------------------------------------------------------------- Cartesian Forces: Max 0.097886596 RMS 0.017640290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061431982 RMS 0.008387718 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 --- -0.04430 -0.00636 -0.00504 0.00402 0.00821 Eigenvalues --- 0.00960 0.01134 0.01233 0.01725 0.02102 Eigenvalues --- 0.02150 0.02581 0.02639 0.02760 0.02947 Eigenvalues --- 0.03269 0.03344 0.03354 0.03790 0.04346 Eigenvalues --- 0.04703 0.04851 0.05264 0.05951 0.08602 Eigenvalues --- 0.10649 0.10904 0.11260 0.11289 0.12909 Eigenvalues --- 0.15013 0.15229 0.16452 0.22975 0.25709 Eigenvalues --- 0.25805 0.26198 0.26508 0.27068 0.27159 Eigenvalues --- 0.27756 0.28122 0.39252 0.40511 0.47370 Eigenvalues --- 0.50203 0.51340 0.52743 0.53618 0.54263 Eigenvalues --- 0.68183 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A22 A24 1 0.69687 0.60264 -0.18757 -0.09831 -0.09827 A28 A30 D22 D19 D21 1 -0.09061 -0.09057 0.07449 0.07448 -0.07437 RFO step: Lambda0=6.352546130D-02 Lambda=-1.51199214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.03823623 RMS(Int)= 0.00598671 Iteration 2 RMS(Cart)= 0.00850198 RMS(Int)= 0.00066807 Iteration 3 RMS(Cart)= 0.00002583 RMS(Int)= 0.00066787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68074 -0.00552 0.00000 0.00256 0.00254 2.68328 R2 2.67048 -0.00031 0.00000 0.00167 0.00167 2.67216 R3 2.75225 -0.00281 0.00000 -0.00644 -0.00620 2.74605 R4 2.66994 -0.00019 0.00000 0.00119 0.00116 2.67110 R5 2.74578 -0.00283 0.00000 -0.01601 -0.01624 2.72953 R6 2.63025 0.00006 0.00000 -0.00080 -0.00081 2.62945 R7 2.06115 -0.00016 0.00000 0.00005 0.00005 2.06120 R8 2.64218 0.00077 0.00000 0.00002 0.00005 2.64223 R9 2.05678 0.00003 0.00000 0.00002 0.00002 2.05680 R10 2.63040 0.00002 0.00000 -0.00072 -0.00069 2.62971 R11 2.05682 0.00004 0.00000 0.00012 0.00012 2.05695 R12 2.06093 -0.00010 0.00000 0.00028 0.00028 2.06120 R13 2.03948 -0.00009 0.00000 -0.00001 -0.00001 2.03947 R14 4.53534 -0.06143 0.00000 -0.04238 -0.04213 4.49321 R15 2.03948 -0.00009 0.00000 0.00074 0.00074 2.04023 R16 2.03500 -0.00016 0.00000 -0.00616 -0.00616 2.02884 R17 4.72192 -0.06000 0.00000 0.26374 0.26351 4.98543 R18 2.03500 -0.00016 0.00000 -0.00538 -0.00538 2.02963 R19 2.68625 -0.00013 0.00000 -0.00170 -0.00170 2.68455 R20 2.68625 -0.00013 0.00000 -0.00125 -0.00125 2.68500 A1 2.06840 0.00131 0.00000 -0.00359 -0.00367 2.06473 A2 2.20597 -0.00591 0.00000 0.00886 0.00893 2.21490 A3 2.00881 0.00460 0.00000 -0.00527 -0.00527 2.00354 A4 2.07103 0.00125 0.00000 0.00048 0.00062 2.07165 A5 2.19957 -0.00590 0.00000 -0.00213 -0.00257 2.19700 A6 2.01258 0.00465 0.00000 0.00165 0.00194 2.01452 A7 2.12669 -0.00116 0.00000 0.00137 0.00130 2.12798 A8 2.07420 0.00051 0.00000 -0.00177 -0.00173 2.07246 A9 2.08230 0.00065 0.00000 0.00040 0.00043 2.08274 A10 2.08605 -0.00012 0.00000 -0.00096 -0.00097 2.08508 A11 2.09716 0.00014 0.00000 0.00054 0.00055 2.09771 A12 2.09997 -0.00002 0.00000 0.00042 0.00042 2.10039 A13 2.08676 -0.00014 0.00000 -0.00019 -0.00017 2.08659 A14 2.09953 0.00000 0.00000 0.00011 0.00009 2.09962 A15 2.09690 0.00013 0.00000 0.00009 0.00007 2.09698 A16 2.12745 -0.00113 0.00000 0.00288 0.00288 2.13033 A17 2.07478 0.00048 0.00000 -0.00155 -0.00155 2.07323 A18 2.08096 0.00065 0.00000 -0.00134 -0.00134 2.07962 A19 2.05406 -0.00004 0.00000 0.00658 0.00716 2.06122 A20 1.83665 0.00009 0.00000 0.05305 0.05355 1.89020 A21 2.05405 -0.00004 0.00000 -0.00058 -0.00013 2.05392 A22 1.70512 0.00001 0.00000 -0.05067 -0.05054 1.65458 A23 2.01237 0.00001 0.00000 0.01207 0.01061 2.02298 A24 1.70514 0.00001 0.00000 -0.03529 -0.03607 1.66907 A25 2.06857 0.00003 0.00000 0.02701 0.02397 2.09255 A26 1.79295 -0.00029 0.00000 -0.01951 -0.01985 1.77311 A27 2.06856 0.00002 0.00000 0.01946 0.01724 2.08580 A28 1.68875 0.00014 0.00000 -0.06671 -0.06621 1.62253 A29 2.02597 -0.00004 0.00000 0.02122 0.01690 2.04287 A30 1.68877 0.00014 0.00000 -0.04685 -0.04597 1.64280 A31 1.38963 0.01200 0.00000 -0.04028 -0.04063 1.34900 A32 1.92045 -0.00263 0.00000 -0.00040 -0.00035 1.92010 A33 1.92044 -0.00263 0.00000 -0.01276 -0.01267 1.90777 A34 1.92625 -0.00253 0.00000 0.01294 0.01262 1.93887 A35 1.92624 -0.00253 0.00000 -0.00113 -0.00158 1.92465 A36 2.20915 0.00202 0.00000 0.01764 0.01745 2.22661 D1 0.00000 0.00000 0.00000 -0.00024 -0.00047 -0.00047 D2 -3.14157 0.00000 0.00000 0.00625 0.00576 -3.13581 D3 3.14159 0.00000 0.00000 -0.00669 -0.00703 3.13456 D4 0.00001 0.00000 0.00000 -0.00021 -0.00080 -0.00079 D5 -0.00001 0.00000 0.00000 -0.00353 -0.00334 -0.00336 D6 3.14159 0.00000 0.00000 -0.00093 -0.00087 3.14072 D7 3.14159 0.00000 0.00000 0.00221 0.00243 -3.13917 D8 0.00001 0.00000 0.00000 0.00481 0.00491 0.00491 D9 1.87494 0.00006 0.00000 -0.04892 -0.04893 1.82601 D10 -0.00017 0.00000 0.00000 -0.02399 -0.02477 -0.02494 D11 -1.87530 -0.00006 0.00000 -0.01455 -0.01487 -1.89017 D12 -1.26666 0.00006 0.00000 -0.05518 -0.05529 -1.32195 D13 3.14142 0.00000 0.00000 -0.03025 -0.03113 3.11029 D14 1.26628 -0.00006 0.00000 -0.02081 -0.02123 1.24506 D15 0.00001 0.00000 0.00000 0.00386 0.00399 0.00400 D16 -3.14159 0.00000 0.00000 0.00112 0.00113 -3.14046 D17 3.14159 0.00000 0.00000 -0.00194 -0.00160 3.13999 D18 -0.00001 0.00000 0.00000 -0.00468 -0.00446 -0.00447 D19 -1.83373 0.00000 0.00000 0.10498 0.10589 -1.72784 D20 0.00014 0.00000 0.00000 0.02304 0.02259 0.02273 D21 1.83404 0.00000 0.00000 -0.03794 -0.03867 1.79537 D22 1.30788 0.00000 0.00000 0.11127 0.11194 1.41982 D23 -3.14143 0.00000 0.00000 0.02933 0.02864 -3.11279 D24 -1.30754 0.00000 0.00000 -0.03164 -0.03262 -1.34016 D25 -0.00001 0.00000 0.00000 -0.00374 -0.00370 -0.00372 D26 3.14158 0.00000 0.00000 -0.00396 -0.00401 3.13757 D27 3.14159 0.00000 0.00000 -0.00099 -0.00083 3.14076 D28 -0.00001 0.00000 0.00000 -0.00121 -0.00114 -0.00114 D29 0.00000 0.00000 0.00000 -0.00007 -0.00015 -0.00015 D30 3.14159 0.00000 0.00000 -0.00025 -0.00029 3.14130 D31 -3.14159 0.00000 0.00000 0.00016 0.00015 -3.14144 D32 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 D33 0.00001 0.00000 0.00000 0.00372 0.00370 0.00371 D34 3.14159 0.00000 0.00000 0.00111 0.00122 -3.14038 D35 -3.14158 0.00000 0.00000 0.00390 0.00384 -3.13774 D36 0.00000 0.00000 0.00000 0.00130 0.00136 0.00136 D37 0.00017 0.00000 0.00000 0.02476 0.02456 0.02473 D38 -1.88561 -0.00138 0.00000 0.02397 0.02391 -1.86170 D39 1.88593 0.00138 0.00000 0.01145 0.01155 1.89748 D40 -2.12072 0.00001 0.00000 0.02072 0.02122 -2.09950 D41 2.27668 -0.00138 0.00000 0.01994 0.02057 2.29725 D42 -0.23496 0.00139 0.00000 0.00742 0.00820 -0.22675 D43 2.12105 0.00000 0.00000 0.02720 0.02634 2.14739 D44 0.23527 -0.00139 0.00000 0.02642 0.02568 0.26095 D45 -2.27637 0.00138 0.00000 0.01390 0.01332 -2.26305 D46 -0.00016 0.00000 0.00000 -0.02465 -0.02432 -0.02449 D47 1.87899 0.00135 0.00000 -0.03938 -0.03944 1.83955 D48 -1.87931 -0.00135 0.00000 0.00225 0.00229 -1.87701 D49 2.11713 -0.00001 0.00000 -0.02380 -0.02388 2.09325 D50 -2.28690 0.00135 0.00000 -0.03853 -0.03899 -2.32589 D51 0.23799 -0.00136 0.00000 0.00310 0.00274 0.24072 D52 -2.11744 0.00001 0.00000 -0.02416 -0.02340 -2.14084 D53 -0.23829 0.00136 0.00000 -0.03889 -0.03851 -0.27680 D54 2.28660 -0.00135 0.00000 0.00274 0.00322 2.28981 Item Value Threshold Converged? Maximum Force 0.061432 0.000450 NO RMS Force 0.008388 0.000300 NO Maximum Displacement 0.171113 0.001800 NO RMS Displacement 0.043907 0.001200 NO Predicted change in Energy= 1.297568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828712 -0.663480 -0.013172 2 6 0 0.884115 0.755369 -0.013249 3 6 0 2.149425 1.385197 0.002414 4 6 0 3.334321 0.655800 0.013082 5 6 0 3.281915 -0.741424 0.012800 6 6 0 2.046546 -1.381931 0.002047 7 6 0 -0.366423 -1.490065 -0.019665 8 6 0 -0.252283 1.646915 -0.020803 9 1 0 2.192856 2.475069 0.003450 10 1 0 4.293547 1.170059 0.021284 11 1 0 4.200438 -1.325427 0.020795 12 1 0 2.013245 -2.472164 0.003050 13 1 0 -0.642600 -1.977139 -0.942297 14 1 0 -0.577524 2.091448 -0.942357 15 16 0 -2.264453 -0.058663 0.025565 16 8 0 -2.872186 -0.097451 1.309025 17 8 0 -2.909487 -0.093638 -1.239938 18 1 0 -0.613274 -2.021991 0.886836 19 1 0 -0.545846 2.137484 0.888433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419930 0.000000 3 C 2.437540 1.413484 0.000000 4 C 2.831831 2.452370 1.391443 0.000000 5 C 2.454579 2.826749 2.409389 1.398207 0.000000 6 C 1.414045 2.433008 2.769039 2.410567 1.391582 7 C 1.453146 2.570187 3.820616 4.278004 3.724498 8 C 2.550791 1.444408 2.416037 3.721181 4.265659 9 H 3.422230 2.161122 1.090738 2.147738 3.395875 10 H 3.920221 3.434732 2.154972 1.088413 2.162692 11 H 3.436258 3.915210 3.399187 2.162286 1.088489 12 H 2.162110 3.419381 3.859763 3.395512 2.145945 13 H 2.180306 3.265056 4.471374 4.864260 4.223863 14 H 3.229630 2.187404 2.971133 4.275100 4.881880 15 S 3.151979 3.252327 4.644091 5.644190 5.588248 16 O 3.970547 4.072531 5.396485 6.384951 6.322014 17 O 3.975400 4.076395 5.415070 6.412243 6.349995 18 H 2.175980 3.281167 4.474777 4.849486 4.192408 19 H 3.247722 2.183589 2.935208 4.244682 4.868942 6 7 8 9 10 6 C 0.000000 7 C 2.415488 0.000000 8 C 3.802505 3.139056 0.000000 9 H 3.859774 4.719400 2.581692 0.000000 10 H 3.400299 5.365935 4.570967 2.473110 0.000000 11 H 2.154715 4.570007 5.353809 4.298193 2.497222 12 H 1.090742 2.574462 4.701064 4.950492 4.297196 13 H 2.911626 1.079242 3.759690 5.362500 5.932866 14 H 4.454436 3.704478 1.073616 2.952409 5.050237 15 S 4.509578 2.377703 2.638176 5.127171 6.672116 16 O 5.249001 3.159690 3.416892 5.828983 7.390034 17 O 5.269202 3.147419 3.402433 5.846210 7.421005 18 H 2.875269 1.079641 3.796709 5.373852 5.917369 19 H 4.460096 3.743788 1.074034 2.897869 5.010747 11 12 13 14 15 11 H 0.000000 12 H 2.469642 0.000000 13 H 4.980692 2.862210 0.000000 14 H 5.952446 5.332207 4.069107 0.000000 15 S 6.587832 4.911638 2.692158 2.899237 0.000000 16 O 7.293112 5.586795 3.684119 3.889148 1.420604 17 O 7.325148 5.606755 2.962253 3.209549 1.420842 18 H 4.940349 2.807550 1.829917 4.501955 2.706074 19 H 5.939003 5.346186 4.504560 1.831643 2.919112 16 17 18 19 16 O 0.000000 17 O 2.549239 0.000000 18 H 2.997463 3.676181 0.000000 19 H 3.253259 3.885187 4.160022 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823361 -0.664908 -0.019568 2 6 0 0.908279 0.752478 -0.016843 3 6 0 2.186367 1.355801 0.003847 4 6 0 3.355789 0.601881 0.016775 5 6 0 3.274319 -0.793947 0.013740 6 6 0 2.025928 -1.408580 -0.001968 7 6 0 -0.388691 -1.466424 -0.031239 8 6 0 -0.209291 1.667498 -0.026208 9 1 0 2.252466 2.444530 0.007038 10 1 0 4.325480 1.096045 0.028856 11 1 0 4.180461 -1.396957 0.023452 12 1 0 1.969943 -2.497883 -0.003090 13 1 0 -0.672094 -1.945990 -0.955611 14 1 0 -0.522365 2.120355 -0.947922 15 16 0 -2.256652 0.004094 0.010860 16 8 0 -2.869021 -0.024335 1.292386 17 8 0 -2.898365 -0.015179 -1.256667 18 1 0 -0.649355 -1.994719 0.873516 19 1 0 -0.495387 2.162441 0.883038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3287516 0.5485563 0.4918449 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 327.5620559830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000997 -0.000617 0.006033 Ang= -0.70 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) = 0.686437958490E-01 A.U. after 20 cycles NFock= 19 Conv=0.31D-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 0.000676265 -0.000998267 -0.000306039 2 6 0.000669143 0.000004100 -0.000253827 3 6 0.000487841 -0.000001803 0.000506371 4 6 -0.000305089 0.000230613 0.000003999 5 6 -0.000334212 -0.000212891 0.000012475 6 6 0.000395796 0.000052933 0.000471804 7 6 -0.048290318 0.035832208 0.001116410 8 6 -0.042466701 -0.034386506 0.000934866 9 1 -0.000067968 -0.000128205 -0.000012094 10 1 0.000052795 -0.000050343 -0.000035635 11 1 0.000059103 0.000028739 -0.000038507 12 1 -0.000074239 0.000087467 -0.000019881 13 1 0.001089965 -0.000693295 -0.000096110 14 1 0.000231148 0.000094752 -0.000373850 15 16 0.086647087 0.001048404 -0.001816335 16 8 -0.000361558 -0.000272995 -0.000117446 17 8 -0.000519786 -0.000237480 0.000216662 18 1 0.001344521 -0.001371760 -0.000276031 19 1 0.000766208 0.000974329 0.000083170 ------------------------------------------------------------------- Cartesian Forces: Max 0.086647087 RMS 0.015743035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053916595 RMS 0.007205132 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 --- -0.04723 -0.00565 -0.00547 0.00402 0.00820 Eigenvalues --- 0.00960 0.01134 0.01233 0.01725 0.02101 Eigenvalues --- 0.02149 0.02580 0.02639 0.02760 0.02947 Eigenvalues --- 0.03281 0.03341 0.03361 0.03781 0.04342 Eigenvalues --- 0.04695 0.04848 0.05276 0.05957 0.08598 Eigenvalues --- 0.10622 0.10904 0.11259 0.11289 0.12902 Eigenvalues --- 0.15013 0.15228 0.16451 0.22969 0.25709 Eigenvalues --- 0.25805 0.26198 0.26507 0.27066 0.27154 Eigenvalues --- 0.27755 0.28122 0.39250 0.40490 0.47360 Eigenvalues --- 0.50203 0.51339 0.52736 0.53618 0.54263 Eigenvalues --- 0.68181 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A22 A24 1 0.70732 0.59324 -0.18323 -0.09993 -0.09696 A28 D22 D19 A30 D12 1 -0.09499 0.08860 0.08713 -0.08519 -0.07237 RFO step: Lambda0=5.183452259D-02 Lambda=-1.47700837D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04336220 RMS(Int)= 0.00628947 Iteration 2 RMS(Cart)= 0.00893519 RMS(Int)= 0.00061566 Iteration 3 RMS(Cart)= 0.00002933 RMS(Int)= 0.00061538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68328 -0.00374 0.00000 0.00359 0.00355 2.68683 R2 2.67216 -0.00024 0.00000 0.00196 0.00196 2.67412 R3 2.74605 -0.00181 0.00000 -0.00640 -0.00616 2.73988 R4 2.67110 -0.00012 0.00000 0.00104 0.00100 2.67210 R5 2.72953 -0.00125 0.00000 -0.01449 -0.01473 2.71480 R6 2.62945 0.00000 0.00000 -0.00098 -0.00097 2.62847 R7 2.06120 -0.00013 0.00000 0.00005 0.00005 2.06125 R8 2.64223 0.00063 0.00000 0.00014 0.00018 2.64240 R9 2.05680 0.00002 0.00000 0.00000 0.00000 2.05680 R10 2.62971 -0.00002 0.00000 -0.00090 -0.00087 2.62884 R11 2.05695 0.00003 0.00000 0.00019 0.00019 2.05713 R12 2.06120 -0.00009 0.00000 0.00032 0.00032 2.06152 R13 2.03947 0.00012 0.00000 -0.00015 -0.00015 2.03933 R14 4.49321 -0.05392 0.00000 -0.03080 -0.03053 4.46268 R15 2.04023 0.00014 0.00000 0.00126 0.00126 2.04149 R16 2.02884 0.00029 0.00000 -0.00453 -0.00453 2.02431 R17 4.98543 -0.05046 0.00000 0.26697 0.26673 5.25216 R18 2.02963 0.00031 0.00000 -0.00300 -0.00300 2.02663 R19 2.68455 0.00006 0.00000 -0.00162 -0.00162 2.68293 R20 2.68500 0.00005 0.00000 -0.00088 -0.00088 2.68412 A1 2.06473 0.00094 0.00000 -0.00450 -0.00457 2.06016 A2 2.21490 -0.00459 0.00000 0.00928 0.00925 2.22415 A3 2.00354 0.00365 0.00000 -0.00484 -0.00480 1.99875 A4 2.07165 0.00094 0.00000 0.00098 0.00112 2.07277 A5 2.19700 -0.00479 0.00000 -0.00356 -0.00411 2.19289 A6 2.01452 0.00385 0.00000 0.00252 0.00289 2.01741 A7 2.12798 -0.00094 0.00000 0.00129 0.00120 2.12918 A8 2.07246 0.00041 0.00000 -0.00162 -0.00158 2.07089 A9 2.08274 0.00054 0.00000 0.00031 0.00035 2.08309 A10 2.08508 -0.00002 0.00000 -0.00105 -0.00106 2.08402 A11 2.09771 0.00008 0.00000 0.00065 0.00065 2.09836 A12 2.10039 -0.00006 0.00000 0.00041 0.00041 2.10080 A13 2.08659 -0.00002 0.00000 -0.00002 0.00000 2.08659 A14 2.09962 -0.00005 0.00000 -0.00004 -0.00006 2.09957 A15 2.09698 0.00007 0.00000 0.00006 0.00005 2.09703 A16 2.13033 -0.00090 0.00000 0.00325 0.00323 2.13356 A17 2.07323 0.00037 0.00000 -0.00192 -0.00192 2.07132 A18 2.07962 0.00053 0.00000 -0.00134 -0.00133 2.07829 A19 2.06122 -0.00040 0.00000 0.00797 0.00862 2.06984 A20 1.89020 -0.00008 0.00000 0.05417 0.05447 1.94468 A21 2.05392 -0.00057 0.00000 -0.00512 -0.00483 2.04909 A22 1.65458 0.00091 0.00000 -0.05065 -0.05027 1.60431 A23 2.02298 -0.00010 0.00000 0.00876 0.00763 2.03060 A24 1.66907 0.00114 0.00000 -0.02643 -0.02718 1.64189 A25 2.09255 0.00003 0.00000 0.02337 0.02019 2.11273 A26 1.77311 -0.00103 0.00000 -0.01846 -0.01896 1.75415 A27 2.08580 -0.00020 0.00000 0.01026 0.00872 2.09452 A28 1.62253 0.00055 0.00000 -0.07302 -0.07260 1.54993 A29 2.04287 -0.00002 0.00000 0.01127 0.00782 2.05069 A30 1.64280 0.00103 0.00000 -0.02973 -0.02879 1.61402 A31 1.34900 0.01049 0.00000 -0.04302 -0.04334 1.30566 A32 1.92010 -0.00219 0.00000 0.00287 0.00299 1.92309 A33 1.90777 -0.00229 0.00000 -0.01810 -0.01799 1.88978 A34 1.93887 -0.00179 0.00000 0.02143 0.02110 1.95997 A35 1.92465 -0.00197 0.00000 -0.00542 -0.00613 1.91852 A36 2.22661 0.00138 0.00000 0.01559 0.01533 2.24193 D1 -0.00047 0.00000 0.00000 -0.00075 -0.00107 -0.00154 D2 -3.13581 0.00008 0.00000 0.01044 0.00977 -3.12605 D3 3.13456 -0.00007 0.00000 -0.01212 -0.01261 3.12194 D4 -0.00079 0.00001 0.00000 -0.00092 -0.00178 -0.00256 D5 -0.00336 -0.00006 0.00000 -0.00607 -0.00582 -0.00918 D6 3.14072 -0.00002 0.00000 -0.00136 -0.00128 3.13944 D7 -3.13917 0.00004 0.00000 0.00389 0.00420 -3.13497 D8 0.00491 0.00008 0.00000 0.00859 0.00874 0.01365 D9 1.82601 0.00078 0.00000 -0.06000 -0.06002 1.76600 D10 -0.02494 -0.00009 0.00000 -0.03651 -0.03754 -0.06248 D11 -1.89017 -0.00117 0.00000 -0.03635 -0.03666 -1.92682 D12 -1.32195 0.00070 0.00000 -0.07102 -0.07122 -1.39316 D13 3.11029 -0.00017 0.00000 -0.04753 -0.04874 3.06154 D14 1.24506 -0.00124 0.00000 -0.04737 -0.04786 1.19720 D15 0.00400 0.00005 0.00000 0.00713 0.00731 0.01131 D16 -3.14046 0.00002 0.00000 0.00185 0.00188 -3.13858 D17 3.13999 -0.00005 0.00000 -0.00294 -0.00248 3.13751 D18 -0.00447 -0.00008 0.00000 -0.00821 -0.00791 -0.01239 D19 -1.72784 0.00000 0.00000 0.12260 0.12329 -1.60455 D20 0.02273 0.00003 0.00000 0.03118 0.03050 0.05323 D21 1.79537 0.00056 0.00000 -0.01243 -0.01284 1.78252 D22 1.41982 0.00008 0.00000 0.13348 0.13383 1.55365 D23 -3.11279 0.00011 0.00000 0.04205 0.04104 -3.07176 D24 -1.34016 0.00064 0.00000 -0.00155 -0.00230 -1.34246 D25 -0.00372 -0.00005 0.00000 -0.00670 -0.00666 -0.01037 D26 3.13757 -0.00005 0.00000 -0.00736 -0.00742 3.13015 D27 3.14076 -0.00002 0.00000 -0.00139 -0.00118 3.13957 D28 -0.00114 -0.00002 0.00000 -0.00205 -0.00195 -0.00309 D29 -0.00015 0.00000 0.00000 -0.00019 -0.00031 -0.00046 D30 3.14130 0.00000 0.00000 -0.00068 -0.00074 3.14056 D31 -3.14144 0.00000 0.00000 0.00047 0.00046 -3.14098 D32 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00004 D33 0.00371 0.00005 0.00000 0.00663 0.00661 0.01032 D34 -3.14038 0.00001 0.00000 0.00190 0.00205 -3.13833 D35 -3.13774 0.00005 0.00000 0.00712 0.00703 -3.13070 D36 0.00136 0.00001 0.00000 0.00239 0.00247 0.00383 D37 0.02473 0.00026 0.00000 0.03490 0.03470 0.05943 D38 -1.86170 -0.00133 0.00000 0.02561 0.02558 -1.83612 D39 1.89748 0.00156 0.00000 0.01865 0.01881 1.91629 D40 -2.09950 0.00032 0.00000 0.03207 0.03242 -2.06708 D41 2.29725 -0.00127 0.00000 0.02278 0.02331 2.32056 D42 -0.22675 0.00162 0.00000 0.01582 0.01653 -0.21022 D43 2.14739 0.00012 0.00000 0.03469 0.03392 2.18130 D44 0.26095 -0.00148 0.00000 0.02540 0.02480 0.28576 D45 -2.26305 0.00142 0.00000 0.01844 0.01803 -2.24502 D46 -0.02449 -0.00025 0.00000 -0.03410 -0.03361 -0.05810 D47 1.83955 0.00111 0.00000 -0.04796 -0.04817 1.79139 D48 -1.87701 -0.00139 0.00000 -0.00163 -0.00170 -1.87871 D49 2.09325 -0.00025 0.00000 -0.03312 -0.03273 2.06053 D50 -2.32589 0.00110 0.00000 -0.04698 -0.04729 -2.37318 D51 0.24072 -0.00139 0.00000 -0.00064 -0.00081 0.23991 D52 -2.14084 -0.00011 0.00000 -0.03251 -0.03154 -2.17239 D53 -0.27680 0.00125 0.00000 -0.04637 -0.04610 -0.32290 D54 2.28981 -0.00125 0.00000 -0.00003 0.00037 2.29019 Item Value Threshold Converged? Maximum Force 0.053917 0.000450 NO RMS Force 0.007205 0.000300 NO Maximum Displacement 0.184671 0.001800 NO RMS Displacement 0.048905 0.001200 NO Predicted change in Energy= 1.119939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829027 -0.633486 -0.033401 2 6 0 0.909455 0.786048 -0.033923 3 6 0 2.184875 1.395253 0.006168 4 6 0 3.357876 0.648226 0.032580 5 6 0 3.282765 -0.748055 0.031976 6 6 0 2.037798 -1.368204 0.005568 7 6 0 -0.370165 -1.448283 -0.047930 8 6 0 -0.208658 1.687899 -0.052283 9 1 0 2.244434 2.484388 0.008580 10 1 0 4.324955 1.147227 0.052507 11 1 0 4.191619 -1.346909 0.051486 12 1 0 1.988175 -2.457983 0.008402 13 1 0 -0.682109 -1.891569 -0.981089 14 1 0 -0.605109 2.057729 -0.976170 15 16 0 -2.318216 -0.117966 0.062841 16 8 0 -2.891077 -0.195175 1.359585 17 8 0 -2.971883 -0.179571 -1.196677 18 1 0 -0.605134 -2.003236 0.848666 19 1 0 -0.517583 2.177637 0.850414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421811 0.000000 3 C 2.440425 1.414013 0.000000 4 C 2.835880 2.453198 1.390927 0.000000 5 C 2.457281 2.826732 2.408277 1.398300 0.000000 6 C 1.415082 2.432184 2.767369 2.410254 1.391123 7 C 1.449884 2.574851 3.823199 4.277864 3.720296 8 C 2.542828 1.436610 2.412065 3.715950 4.258051 9 H 3.424366 2.160633 1.090765 2.147515 3.395198 10 H 3.924262 3.435630 2.154903 1.088412 2.163024 11 H 3.438488 3.915277 3.398313 2.162417 1.088587 12 H 2.161980 3.418942 3.858254 3.394878 2.144848 13 H 2.182754 3.255739 4.471854 4.878479 4.249018 14 H 3.191896 2.190641 3.031151 4.325451 4.899423 15 S 3.190636 3.353277 4.750881 5.727651 5.636395 16 O 3.996461 4.165178 5.488760 6.443732 6.339128 17 O 4.000770 4.165237 5.524406 6.500935 6.399483 18 H 2.170501 3.294397 4.477017 4.837530 4.166320 19 H 3.239893 2.180599 2.937372 4.245837 4.865405 6 7 8 9 10 6 C 0.000000 7 C 2.409888 0.000000 8 C 3.793373 3.140341 0.000000 9 H 3.858131 4.722840 2.579875 0.000000 10 H 3.400100 5.365716 4.566941 2.473560 0.000000 11 H 2.154415 4.563993 5.346331 4.297931 2.497697 12 H 1.090911 2.566015 4.692344 4.949010 4.296513 13 H 2.940289 1.079165 3.728194 5.356594 5.947545 14 H 4.436867 3.634412 1.071221 3.044941 5.117883 15 S 4.532244 2.361549 2.779324 5.252901 6.762584 16 O 5.244347 3.147440 3.568573 5.948003 7.455307 17 O 5.287263 3.114191 3.525974 5.979906 7.520950 18 H 2.845905 1.080310 3.820128 5.381873 5.904664 19 H 4.451599 3.738455 1.072446 2.903708 5.014836 11 12 13 14 15 11 H 0.000000 12 H 2.468098 0.000000 13 H 5.011595 2.903503 0.000000 14 H 5.971284 5.299638 3.950052 0.000000 15 S 6.624830 4.901392 2.629125 2.957690 0.000000 16 O 7.293983 5.545547 3.638138 3.969506 1.419745 17 O 7.364533 5.589772 2.867138 3.264315 1.420374 18 H 4.906638 2.763710 1.834775 4.452130 2.665785 19 H 5.936101 5.336364 4.465412 1.832607 3.021977 16 17 18 19 16 O 0.000000 17 O 2.557587 0.000000 18 H 2.958996 3.620867 0.000000 19 H 3.394549 3.971221 4.181790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820905 -0.635942 -0.050466 2 6 0 0.960265 0.778979 -0.039340 3 6 0 2.259566 1.334258 0.014662 4 6 0 3.400274 0.538883 0.043673 5 6 0 3.267202 -0.853019 0.031640 6 6 0 1.997770 -1.420602 -0.008547 7 6 0 -0.410972 -1.399992 -0.079963 8 6 0 -0.119230 1.726695 -0.058698 9 1 0 2.364320 2.419922 0.025996 10 1 0 4.387080 0.997039 0.074438 11 1 0 4.150209 -1.489308 0.053007 12 1 0 1.902875 -2.507362 -0.014568 13 1 0 -0.734062 -1.822907 -1.018767 14 1 0 -0.493026 2.119617 -0.982496 15 16 0 -2.302825 0.009378 0.027183 16 8 0 -2.888112 -0.053636 1.319137 17 8 0 -2.949021 -0.015528 -1.237440 18 1 0 -0.675523 -1.951388 0.810567 19 1 0 -0.414297 2.222088 0.845549 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3245221 0.5363774 0.4823738 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6207894617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003256 -0.000744 0.005979 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) = 0.796676913059E-01 A.U. after 20 cycles NFock= 19 Conv=0.71D-08 -V/T= 1.0023 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 -0.000007119 -0.002426063 -0.001348226 2 6 0.000537684 0.000642777 -0.001027144 3 6 0.001400859 -0.000090306 0.001907867 4 6 -0.000637247 0.000921473 0.000020644 5 6 -0.000750997 -0.000818724 0.000053874 6 6 0.001223992 -0.000000010 0.001776657 7 6 -0.043309532 0.030180460 0.002390135 8 6 -0.034883712 -0.028491968 0.001829251 9 1 -0.000060010 -0.000094566 -0.000056716 10 1 0.000051509 -0.000046581 -0.000142842 11 1 0.000063643 0.000019504 -0.000157231 12 1 -0.000062856 0.000064323 -0.000080493 13 1 0.001395617 -0.000485287 -0.000465779 14 1 -0.000484092 -0.000649975 -0.000993742 15 16 0.072495438 0.002484831 -0.003358904 16 8 -0.000419252 -0.000614194 0.000082481 17 8 -0.000820054 -0.000457782 0.000144586 18 1 0.002449412 -0.002809551 -0.000729460 19 1 0.001816716 0.002671640 0.000155041 ------------------------------------------------------------------- Cartesian Forces: Max 0.072495438 RMS 0.013344322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045029906 RMS 0.005915440 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 --- -0.05116 -0.00790 -0.00335 0.00402 0.00811 Eigenvalues --- 0.00959 0.01134 0.01233 0.01724 0.02097 Eigenvalues --- 0.02147 0.02576 0.02639 0.02760 0.02947 Eigenvalues --- 0.03288 0.03331 0.03378 0.03765 0.04329 Eigenvalues --- 0.04663 0.04838 0.05278 0.05955 0.08591 Eigenvalues --- 0.10557 0.10904 0.11257 0.11287 0.12875 Eigenvalues --- 0.15012 0.15226 0.16448 0.22934 0.25708 Eigenvalues --- 0.25804 0.26197 0.26505 0.27058 0.27145 Eigenvalues --- 0.27754 0.28122 0.39218 0.40448 0.47331 Eigenvalues --- 0.50203 0.51337 0.52722 0.53616 0.54261 Eigenvalues --- 0.68173 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.69935 -0.59770 0.17922 -0.11522 -0.10955 A28 A22 A24 D12 D9 1 0.10744 0.10579 0.09240 0.09105 0.08572 RFO step: Lambda0=3.809454815D-02 Lambda=-1.77331286D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.05395468 RMS(Int)= 0.00547160 Iteration 2 RMS(Cart)= 0.00762447 RMS(Int)= 0.00061172 Iteration 3 RMS(Cart)= 0.00002286 RMS(Int)= 0.00061155 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68683 -0.00193 0.00000 0.00412 0.00398 2.69081 R2 2.67412 0.00036 0.00000 0.00577 0.00576 2.67988 R3 2.73988 -0.00184 0.00000 -0.01117 -0.01093 2.72895 R4 2.67210 0.00053 0.00000 0.00454 0.00449 2.67659 R5 2.71480 -0.00046 0.00000 -0.01473 -0.01506 2.69974 R6 2.62847 -0.00048 0.00000 -0.00450 -0.00448 2.62399 R7 2.06125 -0.00010 0.00000 0.00005 0.00005 2.06130 R8 2.64240 0.00101 0.00000 0.00374 0.00381 2.64621 R9 2.05680 0.00002 0.00000 0.00003 0.00003 2.05683 R10 2.62884 -0.00046 0.00000 -0.00437 -0.00432 2.62452 R11 2.05713 0.00004 0.00000 0.00035 0.00035 2.05748 R12 2.06152 -0.00006 0.00000 0.00039 0.00039 2.06191 R13 2.03933 0.00020 0.00000 -0.00081 -0.00081 2.03852 R14 4.46268 -0.04503 0.00000 -0.00528 -0.00491 4.45778 R15 2.04149 0.00031 0.00000 0.00222 0.00222 2.04371 R16 2.02431 0.00081 0.00000 -0.00105 -0.00105 2.02327 R17 5.25216 -0.04034 0.00000 0.25612 0.25590 5.50806 R18 2.02663 0.00083 0.00000 0.00174 0.00174 2.02837 R19 2.68293 0.00028 0.00000 -0.00159 -0.00159 2.68134 R20 2.68412 0.00027 0.00000 -0.00022 -0.00022 2.68389 A1 2.06016 0.00055 0.00000 -0.00565 -0.00571 2.05445 A2 2.22415 -0.00342 0.00000 0.00721 0.00693 2.23109 A3 1.99875 0.00287 0.00000 -0.00187 -0.00173 1.99702 A4 2.07277 0.00057 0.00000 0.00107 0.00124 2.07401 A5 2.19289 -0.00374 0.00000 -0.00611 -0.00704 2.18585 A6 2.01741 0.00316 0.00000 0.00474 0.00533 2.02274 A7 2.12918 -0.00071 0.00000 0.00127 0.00110 2.13028 A8 2.07089 0.00030 0.00000 -0.00285 -0.00279 2.06810 A9 2.08309 0.00041 0.00000 0.00151 0.00156 2.08465 A10 2.08402 0.00011 0.00000 -0.00094 -0.00096 2.08306 A11 2.09836 0.00001 0.00000 0.00200 0.00201 2.10037 A12 2.10080 -0.00012 0.00000 -0.00106 -0.00105 2.09975 A13 2.08659 0.00014 0.00000 0.00043 0.00044 2.08703 A14 2.09957 -0.00012 0.00000 -0.00162 -0.00163 2.09794 A15 2.09703 -0.00002 0.00000 0.00119 0.00119 2.09821 A16 2.13356 -0.00067 0.00000 0.00359 0.00351 2.13707 A17 2.07132 0.00026 0.00000 -0.00380 -0.00378 2.06753 A18 2.07829 0.00040 0.00000 0.00015 0.00017 2.07846 A19 2.06984 -0.00057 0.00000 0.01412 0.01502 2.08486 A20 1.94468 0.00004 0.00000 0.05423 0.05427 1.99895 A21 2.04909 -0.00107 0.00000 -0.01229 -0.01239 2.03670 A22 1.60431 0.00123 0.00000 -0.05857 -0.05799 1.54632 A23 2.03060 -0.00004 0.00000 0.00608 0.00523 2.03584 A24 1.64189 0.00197 0.00000 -0.01222 -0.01280 1.62908 A25 2.11273 0.00016 0.00000 0.02343 0.01982 2.13255 A26 1.75415 -0.00137 0.00000 -0.01273 -0.01330 1.74085 A27 2.09452 -0.00048 0.00000 -0.00136 -0.00184 2.09268 A28 1.54993 0.00030 0.00000 -0.09711 -0.09668 1.45325 A29 2.05069 0.00010 0.00000 0.00214 0.00041 2.05110 A30 1.61402 0.00208 0.00000 0.00859 0.00959 1.62361 A31 1.30566 0.00844 0.00000 -0.04785 -0.04813 1.25753 A32 1.92309 -0.00172 0.00000 0.00966 0.00995 1.93304 A33 1.88978 -0.00199 0.00000 -0.02946 -0.02958 1.86020 A34 1.95997 -0.00092 0.00000 0.03768 0.03739 1.99737 A35 1.91852 -0.00153 0.00000 -0.01754 -0.01889 1.89963 A36 2.24193 0.00088 0.00000 0.01516 0.01482 2.25675 D1 -0.00154 0.00003 0.00000 -0.00016 -0.00054 -0.00208 D2 -3.12605 0.00026 0.00000 0.02142 0.02058 -3.10547 D3 3.12194 -0.00021 0.00000 -0.02221 -0.02286 3.09909 D4 -0.00256 0.00003 0.00000 -0.00063 -0.00174 -0.00430 D5 -0.00918 -0.00020 0.00000 -0.01303 -0.01275 -0.02193 D6 3.13944 -0.00003 0.00000 -0.00259 -0.00251 3.13693 D7 -3.13497 0.00007 0.00000 0.00611 0.00651 -3.12846 D8 0.01365 0.00023 0.00000 0.01655 0.01675 0.03041 D9 1.76600 0.00083 0.00000 -0.08438 -0.08433 1.68167 D10 -0.06248 -0.00044 0.00000 -0.05426 -0.05546 -0.11794 D11 -1.92682 -0.00234 0.00000 -0.06770 -0.06782 -1.99464 D12 -1.39316 0.00059 0.00000 -0.10581 -0.10606 -1.49923 D13 3.06154 -0.00068 0.00000 -0.07569 -0.07720 2.98434 D14 1.19720 -0.00258 0.00000 -0.08912 -0.08955 1.10765 D15 0.01131 0.00016 0.00000 0.01330 0.01352 0.02483 D16 -3.13858 0.00003 0.00000 0.00258 0.00263 -3.13596 D17 3.13751 -0.00012 0.00000 -0.00625 -0.00577 3.13174 D18 -0.01239 -0.00025 0.00000 -0.01697 -0.01666 -0.02905 D19 -1.60455 0.00064 0.00000 0.15856 0.15914 -1.44541 D20 0.05323 0.00018 0.00000 0.04055 0.03963 0.09286 D21 1.78252 0.00167 0.00000 0.04257 0.04236 1.82488 D22 1.55365 0.00089 0.00000 0.17956 0.17974 1.73339 D23 -3.07176 0.00043 0.00000 0.06156 0.06023 -3.01153 D24 -1.34246 0.00193 0.00000 0.06357 0.06296 -1.27951 D25 -0.01037 -0.00018 0.00000 -0.01337 -0.01334 -0.02371 D26 3.13015 -0.00019 0.00000 -0.01495 -0.01502 3.11512 D27 3.13957 -0.00005 0.00000 -0.00256 -0.00232 3.13725 D28 -0.00309 -0.00006 0.00000 -0.00413 -0.00401 -0.00710 D29 -0.00046 0.00001 0.00000 0.00010 -0.00003 -0.00050 D30 3.14056 -0.00002 0.00000 -0.00169 -0.00173 3.13883 D31 -3.14098 0.00002 0.00000 0.00167 0.00165 -3.13933 D32 0.00004 -0.00001 0.00000 -0.00011 -0.00004 0.00000 D33 0.01032 0.00018 0.00000 0.01324 0.01325 0.02357 D34 -3.13833 0.00001 0.00000 0.00275 0.00293 -3.13540 D35 -3.13070 0.00021 0.00000 0.01502 0.01495 -3.11576 D36 0.00383 0.00004 0.00000 0.00453 0.00463 0.00846 D37 0.05943 0.00069 0.00000 0.04851 0.04830 0.10773 D38 -1.83612 -0.00110 0.00000 0.02366 0.02365 -1.81247 D39 1.91629 0.00165 0.00000 0.02257 0.02291 1.93920 D40 -2.06708 0.00072 0.00000 0.04573 0.04600 -2.02108 D41 2.32056 -0.00108 0.00000 0.02088 0.02134 2.34191 D42 -0.21022 0.00168 0.00000 0.01980 0.02061 -0.18961 D43 2.18130 0.00050 0.00000 0.04616 0.04556 2.22687 D44 0.28576 -0.00130 0.00000 0.02131 0.02091 0.30666 D45 -2.24502 0.00146 0.00000 0.02023 0.02017 -2.22485 D46 -0.05810 -0.00063 0.00000 -0.04582 -0.04505 -0.10314 D47 1.79139 0.00059 0.00000 -0.05817 -0.05869 1.73269 D48 -1.87871 -0.00134 0.00000 -0.00271 -0.00315 -1.88186 D49 2.06053 -0.00052 0.00000 -0.04289 -0.04140 2.01913 D50 -2.37318 0.00069 0.00000 -0.05524 -0.05504 -2.42822 D51 0.23991 -0.00123 0.00000 0.00022 0.00050 0.24041 D52 -2.17239 -0.00041 0.00000 -0.04444 -0.04326 -2.21564 D53 -0.32290 0.00080 0.00000 -0.05679 -0.05690 -0.37981 D54 2.29019 -0.00112 0.00000 -0.00133 -0.00136 2.28883 Item Value Threshold Converged? Maximum Force 0.045030 0.000450 NO RMS Force 0.005915 0.000300 NO Maximum Displacement 0.200061 0.001800 NO RMS Displacement 0.057787 0.001200 NO Predicted change in Energy= 7.466888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829313 -0.605532 -0.065810 2 6 0 0.934099 0.814524 -0.067048 3 6 0 2.219289 1.404662 0.011593 4 6 0 3.378670 0.642078 0.060478 5 6 0 3.281857 -0.754885 0.060497 6 6 0 2.030463 -1.355348 0.012329 7 6 0 -0.373085 -1.404970 -0.089441 8 6 0 -0.168521 1.722431 -0.097745 9 1 0 2.292802 2.492966 0.015626 10 1 0 4.353407 1.125102 0.095826 11 1 0 4.182043 -1.366309 0.095907 12 1 0 1.964112 -2.444426 0.018619 13 1 0 -0.737367 -1.787450 -1.030017 14 1 0 -0.657705 1.994896 -1.010317 15 16 0 -2.373352 -0.171787 0.117571 16 8 0 -2.910783 -0.301042 1.424378 17 8 0 -3.031851 -0.253793 -1.138128 18 1 0 -0.576422 -2.002697 0.788615 19 1 0 -0.455923 2.245551 0.794369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423917 0.000000 3 C 2.445179 1.416390 0.000000 4 C 2.841074 2.453962 1.388557 0.000000 5 C 2.460332 2.826886 2.407299 1.400314 0.000000 6 C 1.418129 2.432418 2.766461 2.410330 1.388835 7 C 1.444099 2.575925 3.824218 4.276512 3.715333 8 C 2.533003 1.428638 2.411341 3.711437 4.250558 9 H 3.427699 2.161035 1.090791 2.146371 3.395406 10 H 3.929435 3.437245 2.153998 1.088427 2.164213 11 H 3.441764 3.915575 3.396733 2.163396 1.088773 12 H 2.162506 3.418921 3.857544 3.395473 2.143071 13 H 2.186575 3.239039 4.473963 4.902402 4.290638 14 H 3.140946 2.194738 3.109625 4.389652 4.922204 15 S 3.237101 3.456317 4.856827 5.809595 5.685477 16 O 4.037535 4.272231 5.587757 6.504377 6.357274 17 O 4.022707 4.244676 5.625549 6.582858 6.445984 18 H 2.158287 3.309165 4.475473 4.813292 4.119892 19 H 3.243518 2.173025 2.911458 4.220642 4.848936 6 7 8 9 10 6 C 0.000000 7 C 2.406213 0.000000 8 C 3.784226 3.134096 0.000000 9 H 3.857246 4.723547 2.581605 0.000000 10 H 3.399363 5.364263 4.565315 2.474586 0.000000 11 H 2.153231 4.559062 5.339028 4.297636 2.497297 12 H 1.091116 2.560202 4.682346 4.948321 4.296070 13 H 2.988993 1.078738 3.675865 5.347639 5.972140 14 H 4.415448 3.533853 1.070666 3.163245 5.204934 15 S 4.561302 2.358953 2.914739 5.374410 6.850669 16 O 5.246080 3.154396 3.732466 6.071932 7.521130 17 O 5.306976 3.081232 3.631325 6.101455 7.613542 18 H 2.795985 1.081483 3.850792 5.388965 5.879311 19 H 4.445241 3.756898 1.073369 2.867602 4.987286 11 12 13 14 15 11 H 0.000000 12 H 2.467292 0.000000 13 H 5.064155 2.971405 0.000000 14 H 5.995381 5.257396 3.783236 0.000000 15 S 6.663374 4.897782 2.569780 2.984977 0.000000 16 O 7.294369 5.507709 3.599611 4.034282 1.418903 17 O 7.402757 5.576431 2.761964 3.272538 1.420256 18 H 4.850549 2.691158 1.838384 4.384463 2.651696 19 H 5.919806 5.334251 4.435390 1.833149 3.158815 16 17 18 19 16 O 0.000000 17 O 2.565800 0.000000 18 H 2.957882 3.577728 0.000000 19 H 3.592824 4.076355 4.249961 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821885 -0.607476 -0.099352 2 6 0 1.012760 0.803280 -0.069778 3 6 0 2.330211 1.312201 0.037381 4 6 0 3.440327 0.479462 0.085113 5 6 0 3.258829 -0.908711 0.054901 6 6 0 1.974057 -1.430605 -0.021581 7 6 0 -0.426417 -1.331416 -0.154813 8 6 0 -0.032128 1.777215 -0.095589 9 1 0 2.469645 2.393693 0.064941 10 1 0 4.442023 0.901300 0.142833 11 1 0 4.119625 -1.574514 0.089014 12 1 0 1.841580 -2.513513 -0.038745 13 1 0 -0.800140 -1.672109 -1.107668 14 1 0 -0.491109 2.097179 -1.008434 15 16 0 -2.350752 0.017162 0.052390 16 8 0 -2.913175 -0.105103 1.349316 17 8 0 -2.995480 0.000565 -1.212986 18 1 0 -0.677891 -1.933020 0.707996 19 1 0 -0.299603 2.298995 0.803479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3168406 0.5241417 0.4729710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6719647213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.007231 -0.000613 0.005480 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.866170994225E-01 A.U. after 21 cycles NFock= 20 Conv=0.53D-08 -V/T= 1.0025 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 -0.004542592 -0.004915764 -0.004258222 2 6 -0.004954222 0.003810126 -0.003263518 3 6 0.005817955 -0.000202314 0.005391989 4 6 -0.002368194 0.004709878 0.000023690 5 6 -0.002864182 -0.004187901 0.000093308 6 6 0.005146869 -0.000441951 0.005134957 7 6 -0.030764726 0.023426659 0.003394060 8 6 -0.023118295 -0.023603900 0.002633091 9 1 -0.000069574 -0.000014428 -0.000176242 10 1 0.000098340 -0.000044187 -0.000382947 11 1 0.000117374 0.000002793 -0.000432714 12 1 -0.000048681 0.000006462 -0.000202957 13 1 0.000083999 0.001655977 -0.000778184 14 1 -0.002581817 -0.003462450 -0.000571919 15 16 0.053934028 0.003681292 -0.003884334 16 8 -0.000125090 -0.000924521 0.000358143 17 8 -0.000979657 -0.000458630 -0.000007849 18 1 0.003274432 -0.004722767 -0.001916533 19 1 0.003944033 0.005685628 -0.001153819 ------------------------------------------------------------------- Cartesian Forces: Max 0.053934028 RMS 0.010204839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033166384 RMS 0.004529322 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 --- -0.05703 -0.01282 0.00003 0.00402 0.00806 Eigenvalues --- 0.00958 0.01134 0.01233 0.01723 0.02089 Eigenvalues --- 0.02143 0.02568 0.02639 0.02759 0.02946 Eigenvalues --- 0.03278 0.03316 0.03408 0.03747 0.04307 Eigenvalues --- 0.04611 0.04823 0.05246 0.05945 0.08579 Eigenvalues --- 0.10462 0.10904 0.11250 0.11282 0.12803 Eigenvalues --- 0.15010 0.15222 0.16433 0.22828 0.25708 Eigenvalues --- 0.25803 0.26196 0.26498 0.27047 0.27140 Eigenvalues --- 0.27754 0.28122 0.39012 0.40367 0.47285 Eigenvalues --- 0.50203 0.51335 0.52697 0.53601 0.54257 Eigenvalues --- 0.68154 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 0.66378 0.60482 -0.17146 0.15767 0.14515 A28 D12 A22 D9 A24 1 -0.13005 -0.12689 -0.11833 -0.11395 -0.08208 RFO step: Lambda0=1.984963449D-02 Lambda=-2.89847052D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.06977814 RMS(Int)= 0.00606754 Iteration 2 RMS(Cart)= 0.00594576 RMS(Int)= 0.00085671 Iteration 3 RMS(Cart)= 0.00007589 RMS(Int)= 0.00085279 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00085279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69081 0.00095 0.00000 0.00137 0.00108 2.69189 R2 2.67988 0.00298 0.00000 0.02823 0.02820 2.70808 R3 2.72895 -0.00435 0.00000 -0.03271 -0.03248 2.69647 R4 2.67659 0.00349 0.00000 0.02944 0.02938 2.70596 R5 2.69974 -0.00358 0.00000 -0.03205 -0.03253 2.66721 R6 2.62399 -0.00269 0.00000 -0.02583 -0.02579 2.59820 R7 2.06130 -0.00002 0.00000 0.00025 0.00025 2.06155 R8 2.64621 0.00369 0.00000 0.02596 0.02605 2.67226 R9 2.05683 0.00006 0.00000 0.00045 0.00045 2.05728 R10 2.62452 -0.00245 0.00000 -0.02481 -0.02476 2.59976 R11 2.05748 0.00008 0.00000 0.00082 0.00082 2.05830 R12 2.06191 0.00000 0.00000 0.00052 0.00052 2.06243 R13 2.03852 0.00006 0.00000 -0.00209 -0.00209 2.03643 R14 4.45778 -0.03317 0.00000 0.03782 0.03830 4.49608 R15 2.04371 0.00044 0.00000 0.00423 0.00423 2.04793 R16 2.02327 0.00079 0.00000 0.00350 0.00350 2.02677 R17 5.50806 -0.02940 0.00000 0.17787 0.17769 5.68575 R18 2.02837 0.00076 0.00000 0.00749 0.00749 2.03586 R19 2.68134 0.00046 0.00000 -0.00119 -0.00119 2.68015 R20 2.68389 0.00049 0.00000 0.00126 0.00126 2.68516 A1 2.05445 0.00000 0.00000 -0.00636 -0.00641 2.04804 A2 2.23109 -0.00231 0.00000 0.00092 0.00008 2.23117 A3 1.99702 0.00229 0.00000 0.00425 0.00454 2.00156 A4 2.07401 -0.00013 0.00000 -0.00264 -0.00242 2.07159 A5 2.18585 -0.00212 0.00000 -0.00324 -0.00487 2.18098 A6 2.02274 0.00223 0.00000 0.00477 0.00568 2.02842 A7 2.13028 -0.00050 0.00000 0.00200 0.00171 2.13199 A8 2.06810 0.00016 0.00000 -0.01111 -0.01103 2.05707 A9 2.08465 0.00033 0.00000 0.00881 0.00888 2.09353 A10 2.08306 0.00053 0.00000 0.00076 0.00070 2.08376 A11 2.10037 -0.00019 0.00000 0.00869 0.00872 2.10909 A12 2.09975 -0.00034 0.00000 -0.00946 -0.00943 2.09033 A13 2.08703 0.00059 0.00000 0.00203 0.00198 2.08901 A14 2.09794 -0.00035 0.00000 -0.00975 -0.00972 2.08822 A15 2.09821 -0.00023 0.00000 0.00771 0.00773 2.10594 A16 2.13707 -0.00051 0.00000 0.00329 0.00307 2.14014 A17 2.06753 0.00019 0.00000 -0.01163 -0.01162 2.05591 A18 2.07846 0.00031 0.00000 0.00803 0.00805 2.08651 A19 2.08486 -0.00017 0.00000 0.03238 0.03313 2.11799 A20 1.99895 -0.00013 0.00000 0.03918 0.03879 2.03774 A21 2.03670 -0.00130 0.00000 -0.01577 -0.01638 2.02032 A22 1.54632 0.00055 0.00000 -0.08321 -0.08236 1.46396 A23 2.03584 -0.00004 0.00000 -0.00001 -0.00054 2.03530 A24 1.62908 0.00260 0.00000 0.01034 0.01012 1.63920 A25 2.13255 0.00041 0.00000 0.02731 0.02259 2.15514 A26 1.74085 -0.00139 0.00000 -0.00263 -0.00278 1.73807 A27 2.09268 -0.00075 0.00000 -0.01249 -0.01316 2.07952 A28 1.45325 -0.00111 0.00000 -0.14377 -0.14277 1.31049 A29 2.05110 0.00021 0.00000 -0.00602 -0.00344 2.04766 A30 1.62361 0.00376 0.00000 0.07767 0.07831 1.70191 A31 1.25753 0.00572 0.00000 -0.04668 -0.04717 1.21035 A32 1.93304 -0.00100 0.00000 0.02121 0.02168 1.95472 A33 1.86020 -0.00171 0.00000 -0.04422 -0.04497 1.81523 A34 1.99737 0.00014 0.00000 0.05630 0.05614 2.05351 A35 1.89963 -0.00140 0.00000 -0.03966 -0.04147 1.85816 A36 2.25675 0.00049 0.00000 0.01566 0.01553 2.27228 D1 -0.00208 0.00014 0.00000 0.00486 0.00453 0.00245 D2 -3.10547 0.00073 0.00000 0.04120 0.04042 -3.06505 D3 3.09909 -0.00049 0.00000 -0.03367 -0.03418 3.06491 D4 -0.00430 0.00009 0.00000 0.00267 0.00171 -0.00259 D5 -0.02193 -0.00054 0.00000 -0.02646 -0.02622 -0.04815 D6 3.13693 -0.00008 0.00000 -0.00537 -0.00541 3.13153 D7 -3.12846 0.00011 0.00000 0.00700 0.00748 -3.12097 D8 0.03041 0.00057 0.00000 0.02808 0.02829 0.05870 D9 1.68167 -0.00071 0.00000 -0.13846 -0.13852 1.54315 D10 -0.11794 -0.00123 0.00000 -0.07695 -0.07779 -0.19574 D11 -1.99464 -0.00367 0.00000 -0.10653 -0.10630 -2.10094 D12 -1.49923 -0.00137 0.00000 -0.17613 -0.17657 -1.67580 D13 2.98434 -0.00189 0.00000 -0.11462 -0.11584 2.86850 D14 1.10765 -0.00433 0.00000 -0.14419 -0.14435 0.96329 D15 0.02483 0.00035 0.00000 0.01970 0.01986 0.04469 D16 -3.13596 0.00002 0.00000 0.00168 0.00179 -3.13416 D17 3.13174 -0.00027 0.00000 -0.01345 -0.01312 3.11861 D18 -0.02905 -0.00060 0.00000 -0.03147 -0.03120 -0.06024 D19 -1.44541 0.00274 0.00000 0.21927 0.21987 -1.22554 D20 0.09286 0.00061 0.00000 0.05050 0.04974 0.14260 D21 1.82488 0.00401 0.00000 0.13753 0.13705 1.96193 D22 1.73339 0.00335 0.00000 0.25480 0.25511 1.98850 D23 -3.01153 0.00122 0.00000 0.08603 0.08498 -2.92655 D24 -1.27951 0.00462 0.00000 0.17306 0.17229 -1.10722 D25 -0.02371 -0.00045 0.00000 -0.02326 -0.02326 -0.04697 D26 3.11512 -0.00049 0.00000 -0.02592 -0.02603 3.08909 D27 3.13725 -0.00012 0.00000 -0.00486 -0.00461 3.13264 D28 -0.00710 -0.00015 0.00000 -0.00752 -0.00738 -0.01448 D29 -0.00050 0.00005 0.00000 0.00163 0.00152 0.00102 D30 3.13883 -0.00006 0.00000 -0.00313 -0.00314 3.13569 D31 -3.13933 0.00008 0.00000 0.00426 0.00423 -3.13510 D32 0.00000 -0.00003 0.00000 -0.00050 -0.00043 -0.00043 D33 0.02357 0.00046 0.00000 0.02362 0.02369 0.04726 D34 -3.13540 0.00000 0.00000 0.00223 0.00234 -3.13306 D35 -3.11576 0.00057 0.00000 0.02841 0.02842 -3.08734 D36 0.00846 0.00011 0.00000 0.00701 0.00707 0.01553 D37 0.10773 0.00139 0.00000 0.06530 0.06503 0.17276 D38 -1.81247 -0.00060 0.00000 0.02168 0.02167 -1.79080 D39 1.93920 0.00159 0.00000 0.02366 0.02428 1.96348 D40 -2.02108 0.00133 0.00000 0.06222 0.06214 -1.95894 D41 2.34191 -0.00066 0.00000 0.01860 0.01878 2.36069 D42 -0.18961 0.00153 0.00000 0.02058 0.02139 -0.16822 D43 2.22687 0.00133 0.00000 0.06662 0.06624 2.29311 D44 0.30666 -0.00066 0.00000 0.02300 0.02288 0.32955 D45 -2.22485 0.00153 0.00000 0.02498 0.02550 -2.19936 D46 -0.10314 -0.00124 0.00000 -0.05881 -0.05778 -0.16093 D47 1.73269 -0.00020 0.00000 -0.06491 -0.06560 1.66709 D48 -1.88186 -0.00134 0.00000 -0.00789 -0.00882 -1.89068 D49 2.01913 -0.00092 0.00000 -0.04953 -0.04595 1.97318 D50 -2.42822 0.00012 0.00000 -0.05564 -0.05376 -2.48198 D51 0.24041 -0.00102 0.00000 0.00139 0.00301 0.24343 D52 -2.21564 -0.00111 0.00000 -0.06357 -0.06352 -2.27916 D53 -0.37981 -0.00006 0.00000 -0.06968 -0.07134 -0.45115 D54 2.28883 -0.00121 0.00000 -0.01265 -0.01456 2.27427 Item Value Threshold Converged? Maximum Force 0.033166 0.000450 NO RMS Force 0.004529 0.000300 NO Maximum Displacement 0.249941 0.001800 NO RMS Displacement 0.071785 0.001200 NO Predicted change in Energy=-4.314742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827626 -0.589046 -0.115633 2 6 0 0.946217 0.830498 -0.116550 3 6 0 2.247778 1.411745 0.019570 4 6 0 3.386664 0.645564 0.098784 5 6 0 3.275792 -0.764178 0.102742 6 6 0 2.033482 -1.350237 0.026285 7 6 0 -0.367671 -1.367544 -0.151409 8 6 0 -0.138465 1.732675 -0.157370 9 1 0 2.322139 2.500124 0.024271 10 1 0 4.369514 1.110583 0.153114 11 1 0 4.175653 -1.375218 0.159780 12 1 0 1.950083 -2.438377 0.037603 13 1 0 -0.821707 -1.655186 -1.085436 14 1 0 -0.757407 1.875046 -1.021627 15 16 0 -2.414308 -0.204040 0.192439 16 8 0 -2.920352 -0.395338 1.503479 17 8 0 -3.071231 -0.284830 -1.064919 18 1 0 -0.520070 -2.035288 0.688437 19 1 0 -0.342693 2.347019 0.703742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424489 0.000000 3 C 2.457290 1.431935 0.000000 4 C 2.849370 2.456898 1.374907 0.000000 5 C 2.464118 2.831607 2.407981 1.414100 0.000000 6 C 1.433053 2.440933 2.770292 2.412380 1.375735 7 C 1.426911 2.561036 3.820243 4.267344 3.701820 8 C 2.515047 1.411426 2.414220 3.697831 4.237816 9 H 3.434547 2.168096 1.090926 2.139663 3.401658 10 H 3.937758 3.445305 2.147160 1.088664 2.171058 11 H 3.450101 3.920560 3.391685 2.170204 1.089207 12 H 2.168736 3.423019 3.861657 3.402675 2.136514 13 H 2.190314 3.200457 4.477594 4.940265 4.358344 14 H 3.066742 2.193760 3.214012 4.465453 4.949384 15 S 3.279219 3.529713 4.937174 5.863605 5.718308 16 O 4.087345 4.367783 5.672486 6.544852 6.363200 17 O 4.024274 4.275892 5.687385 6.627537 6.471315 18 H 2.134111 3.318242 4.471063 4.774644 4.045656 19 H 3.265195 2.152674 2.837845 4.143552 4.809801 6 7 8 9 10 6 C 0.000000 7 C 2.407781 0.000000 8 C 3.775636 3.108686 0.000000 9 H 3.861167 4.714318 2.583900 0.000000 10 H 3.395404 5.354883 4.561280 2.477735 0.000000 11 H 2.146471 4.553975 5.326461 4.297924 2.493358 12 H 1.091390 2.560155 4.668803 4.952514 4.296756 13 H 3.079127 1.077633 3.578510 5.327459 6.011012 14 H 4.391997 3.379876 1.072520 3.311831 5.315048 15 S 4.596108 2.379222 3.008769 5.456621 6.910139 16 O 5.256844 3.193747 3.876307 6.168911 7.565278 17 O 5.327656 3.052213 3.673567 6.166907 7.667821 18 H 2.725503 1.083720 3.880536 5.393443 5.838759 19 H 4.446893 3.811808 1.077330 2.754351 4.902740 11 12 13 14 15 11 H 0.000000 12 H 2.469493 0.000000 13 H 5.157766 3.091509 0.000000 14 H 6.024535 5.201740 3.531395 0.000000 15 S 6.693303 4.905522 2.505029 2.922649 0.000000 16 O 7.288277 5.481236 3.562866 4.026057 1.418274 17 O 7.430085 5.573771 2.634133 3.165553 1.420924 18 H 4.771266 2.586063 1.839045 4.274501 2.680974 19 H 5.879319 5.347951 4.410018 1.836204 3.325796 16 17 18 19 16 O 0.000000 17 O 2.575198 0.000000 18 H 3.019120 3.556231 0.000000 19 H 3.847652 4.183266 4.385922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823117 -0.586371 -0.172171 2 6 0 1.045177 0.819388 -0.111332 3 6 0 2.382405 1.296793 0.073982 4 6 0 3.460178 0.445893 0.142871 5 6 0 3.246465 -0.950792 0.085629 6 6 0 1.966635 -1.439784 -0.039149 7 6 0 -0.424812 -1.272237 -0.263472 8 6 0 0.030539 1.800240 -0.135129 9 1 0 2.536025 2.375609 0.125708 10 1 0 4.472948 0.834362 0.235494 11 1 0 4.097747 -1.628526 0.134278 12 1 0 1.803666 -2.518341 -0.075037 13 1 0 -0.877792 -1.487560 -1.217274 14 1 0 -0.556973 2.022782 -1.004384 15 16 0 -2.388032 0.024640 0.089474 16 8 0 -2.935725 -0.181476 1.381392 17 8 0 -3.020995 0.043494 -1.182543 18 1 0 -0.644257 -1.960240 0.544578 19 1 0 -0.147312 2.392739 0.746888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3035954 0.5154105 0.4667368 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0490416507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.011871 -0.000442 0.003486 Ang= -1.42 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) = 0.804713258600E-01 A.U. after 20 cycles NFock= 19 Conv=0.54D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017058108 -0.015182154 -0.009576731 2 6 -0.018015813 0.017097178 -0.008016170 3 6 0.013394364 0.000380531 0.011223026 4 6 -0.004703268 0.012286428 -0.000107276 5 6 -0.006275263 -0.011209004 -0.000078348 6 6 0.012236472 -0.002140339 0.011510308 7 6 -0.002386633 0.014380743 0.002501264 8 6 -0.002788060 -0.020662718 0.003031563 9 1 -0.000232831 0.000146635 -0.000311703 10 1 0.000281990 -0.000182205 -0.000591482 11 1 0.000315480 0.000111341 -0.000721867 12 1 -0.000176410 -0.000123021 -0.000273884 13 1 -0.004043379 0.006870613 -0.000041857 14 1 -0.006264863 -0.008174976 0.002894714 15 16 0.025488528 0.005101219 -0.001500486 16 8 0.000730849 -0.001144464 0.000456385 17 8 -0.000703012 -0.000119662 -0.000099582 18 1 0.003696772 -0.007760707 -0.004616271 19 1 0.006503186 0.010324564 -0.005681605 ------------------------------------------------------------------- Cartesian Forces: Max 0.025488528 RMS 0.008401873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015942149 RMS 0.004067382 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 --- -0.06967 -0.01413 0.00327 0.00402 0.00836 Eigenvalues --- 0.00956 0.01133 0.01232 0.01722 0.02078 Eigenvalues --- 0.02140 0.02558 0.02638 0.02758 0.02946 Eigenvalues --- 0.03251 0.03301 0.03458 0.03730 0.04271 Eigenvalues --- 0.04547 0.04805 0.05188 0.05927 0.08555 Eigenvalues --- 0.10297 0.10904 0.11227 0.11274 0.12623 Eigenvalues --- 0.15002 0.15213 0.16382 0.22742 0.25707 Eigenvalues --- 0.25801 0.26193 0.26491 0.27029 0.27132 Eigenvalues --- 0.27753 0.28121 0.38650 0.40178 0.47224 Eigenvalues --- 0.50203 0.51333 0.52633 0.53565 0.54245 Eigenvalues --- 0.68106 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59828 -0.59822 -0.20318 -0.18361 0.17239 A31 A28 D9 A22 R3 1 0.15673 0.15366 0.15118 0.13420 0.08126 RFO step: Lambda0=5.470040664D-04 Lambda=-4.01960275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.06724982 RMS(Int)= 0.00358283 Iteration 2 RMS(Cart)= 0.00346144 RMS(Int)= 0.00065457 Iteration 3 RMS(Cart)= 0.00001395 RMS(Int)= 0.00065439 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00065439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69189 0.01079 0.00000 0.01641 0.01608 2.70798 R2 2.70808 0.00856 0.00000 0.03821 0.03817 2.74625 R3 2.69647 -0.01260 0.00000 -0.04379 -0.04399 2.65248 R4 2.70596 0.00922 0.00000 0.04195 0.04193 2.74789 R5 2.66721 -0.01334 0.00000 -0.04071 -0.04082 2.62639 R6 2.59820 -0.00548 0.00000 -0.03395 -0.03391 2.56429 R7 2.06155 0.00013 0.00000 0.00022 0.00022 2.06177 R8 2.67226 0.01014 0.00000 0.03945 0.03951 2.71177 R9 2.05728 0.00015 0.00000 0.00062 0.00062 2.05790 R10 2.59976 -0.00513 0.00000 -0.03292 -0.03289 2.56687 R11 2.05830 0.00016 0.00000 0.00063 0.00063 2.05893 R12 2.06243 0.00013 0.00000 0.00013 0.00013 2.06255 R13 2.03643 -0.00009 0.00000 0.00203 0.00203 2.03846 R14 4.49608 -0.01396 0.00000 -0.07660 -0.07653 4.41955 R15 2.04793 0.00068 0.00000 0.00765 0.00765 2.05558 R16 2.02677 0.00020 0.00000 0.00639 0.00639 2.03316 R17 5.68575 -0.01594 0.00000 -0.18424 -0.18402 5.50173 R18 2.03586 0.00011 0.00000 0.00834 0.00834 2.04420 R19 2.68015 0.00032 0.00000 0.00051 0.00051 2.68066 R20 2.68516 0.00042 0.00000 0.00287 0.00287 2.68802 A1 2.04804 -0.00102 0.00000 -0.00272 -0.00267 2.04537 A2 2.23117 -0.00111 0.00000 -0.01400 -0.01498 2.21619 A3 2.00156 0.00204 0.00000 0.01463 0.01510 2.01666 A4 2.07159 -0.00157 0.00000 -0.00850 -0.00842 2.06317 A5 2.18098 0.00046 0.00000 0.00248 0.00160 2.18257 A6 2.02842 0.00103 0.00000 0.00417 0.00458 2.03300 A7 2.13199 -0.00043 0.00000 0.00129 0.00113 2.13311 A8 2.05707 -0.00009 0.00000 -0.01377 -0.01372 2.04336 A9 2.09353 0.00050 0.00000 0.01213 0.01218 2.10571 A10 2.08376 0.00177 0.00000 0.00479 0.00474 2.08850 A11 2.10909 -0.00062 0.00000 0.01007 0.01009 2.11918 A12 2.09033 -0.00116 0.00000 -0.01486 -0.01483 2.07549 A13 2.08901 0.00179 0.00000 0.00443 0.00437 2.09338 A14 2.08822 -0.00115 0.00000 -0.01441 -0.01438 2.07383 A15 2.10594 -0.00065 0.00000 0.00997 0.00999 2.11593 A16 2.14014 -0.00061 0.00000 -0.00074 -0.00093 2.13921 A17 2.05591 0.00009 0.00000 -0.01260 -0.01256 2.04335 A18 2.08651 0.00050 0.00000 0.01279 0.01282 2.09933 A19 2.11799 0.00107 0.00000 0.02801 0.02691 2.14491 A20 2.03774 -0.00150 0.00000 -0.02773 -0.02794 2.00980 A21 2.02032 -0.00085 0.00000 -0.01244 -0.01210 2.00822 A22 1.46396 -0.00165 0.00000 -0.04496 -0.04466 1.41930 A23 2.03530 -0.00037 0.00000 -0.01015 -0.00931 2.02599 A24 1.63920 0.00355 0.00000 0.06208 0.06262 1.70182 A25 2.15514 0.00061 0.00000 0.01503 0.01349 2.16863 A26 1.73807 -0.00123 0.00000 -0.00283 -0.00311 1.73496 A27 2.07952 -0.00067 0.00000 -0.01273 -0.01479 2.06474 A28 1.31049 -0.00383 0.00000 -0.08425 -0.08318 1.22730 A29 2.04766 0.00002 0.00000 -0.00346 -0.00021 2.04746 A30 1.70191 0.00622 0.00000 0.11713 0.11689 1.81881 A31 1.21035 0.00272 0.00000 0.02521 0.02469 1.23505 A32 1.95472 0.00000 0.00000 0.01895 0.01827 1.97299 A33 1.81523 -0.00177 0.00000 -0.03724 -0.03718 1.77805 A34 2.05351 0.00131 0.00000 0.03884 0.03848 2.09198 A35 1.85816 -0.00190 0.00000 -0.04384 -0.04364 1.81451 A36 2.27228 0.00045 0.00000 0.00383 0.00402 2.27631 D1 0.00245 0.00046 0.00000 0.00858 0.00865 0.01110 D2 -3.06505 0.00162 0.00000 0.03946 0.03956 -3.02549 D3 3.06491 -0.00084 0.00000 -0.02491 -0.02453 3.04038 D4 -0.00259 0.00032 0.00000 0.00597 0.00638 0.00379 D5 -0.04815 -0.00106 0.00000 -0.02407 -0.02416 -0.07231 D6 3.13153 -0.00026 0.00000 -0.00758 -0.00777 3.12376 D7 -3.12097 0.00019 0.00000 0.00623 0.00647 -3.11450 D8 0.05870 0.00099 0.00000 0.02273 0.02287 0.08157 D9 1.54315 -0.00504 0.00000 -0.12429 -0.12461 1.41854 D10 -0.19574 -0.00246 0.00000 -0.06253 -0.06186 -0.25760 D11 -2.10094 -0.00550 0.00000 -0.11632 -0.11609 -2.21703 D12 -1.67580 -0.00642 0.00000 -0.15766 -0.15798 -1.83378 D13 2.86850 -0.00384 0.00000 -0.09590 -0.09523 2.77327 D14 0.96329 -0.00688 0.00000 -0.14969 -0.14945 0.81384 D15 0.04469 0.00041 0.00000 0.01176 0.01170 0.05640 D16 -3.13416 -0.00004 0.00000 0.00096 0.00101 -3.13315 D17 3.11861 -0.00066 0.00000 -0.01646 -0.01663 3.10199 D18 -0.06024 -0.00111 0.00000 -0.02726 -0.02732 -0.08757 D19 -1.22554 0.00678 0.00000 0.14415 0.14430 -1.08124 D20 0.14260 0.00142 0.00000 0.04184 0.04206 0.18466 D21 1.96193 0.00784 0.00000 0.17519 0.17447 2.13640 D22 1.98850 0.00801 0.00000 0.17483 0.17523 2.16373 D23 -2.92655 0.00266 0.00000 0.07251 0.07299 -2.85356 D24 -1.10722 0.00907 0.00000 0.20587 0.20540 -0.90182 D25 -0.04697 -0.00079 0.00000 -0.01775 -0.01785 -0.06482 D26 3.08909 -0.00076 0.00000 -0.01772 -0.01776 3.07133 D27 3.13264 -0.00032 0.00000 -0.00619 -0.00623 3.12641 D28 -0.01448 -0.00029 0.00000 -0.00616 -0.00614 -0.02062 D29 0.00102 0.00011 0.00000 0.00213 0.00215 0.00317 D30 3.13569 -0.00003 0.00000 -0.00055 -0.00049 3.13520 D31 -3.13510 0.00008 0.00000 0.00202 0.00198 -3.13312 D32 -0.00043 -0.00006 0.00000 -0.00066 -0.00065 -0.00108 D33 0.04726 0.00087 0.00000 0.01923 0.01934 0.06660 D34 -3.13306 0.00005 0.00000 0.00191 0.00189 -3.13116 D35 -3.08734 0.00102 0.00000 0.02204 0.02214 -3.06520 D36 0.01553 0.00020 0.00000 0.00472 0.00469 0.02022 D37 0.17276 0.00222 0.00000 0.05578 0.05634 0.22910 D38 -1.79080 0.00001 0.00000 0.01034 0.01054 -1.78026 D39 1.96348 0.00122 0.00000 0.02495 0.02534 1.98882 D40 -1.95894 0.00216 0.00000 0.05297 0.05244 -1.90649 D41 2.36069 -0.00005 0.00000 0.00753 0.00664 2.36733 D42 -0.16822 0.00116 0.00000 0.02214 0.02144 -0.14678 D43 2.29311 0.00288 0.00000 0.06955 0.07000 2.36311 D44 0.32955 0.00066 0.00000 0.02411 0.02420 0.35375 D45 -2.19936 0.00187 0.00000 0.03872 0.03900 -2.16036 D46 -0.16093 -0.00198 0.00000 -0.05054 -0.05112 -0.21205 D47 1.66709 -0.00110 0.00000 -0.02724 -0.02694 1.64015 D48 -1.89068 -0.00132 0.00000 -0.03044 -0.03040 -1.92109 D49 1.97318 -0.00121 0.00000 -0.03704 -0.03605 1.93713 D50 -2.48198 -0.00033 0.00000 -0.01374 -0.01187 -2.49386 D51 0.24343 -0.00055 0.00000 -0.01695 -0.01534 0.22809 D52 -2.27916 -0.00269 0.00000 -0.06907 -0.07135 -2.35052 D53 -0.45115 -0.00181 0.00000 -0.04577 -0.04717 -0.49832 D54 2.27427 -0.00203 0.00000 -0.04897 -0.05064 2.22363 Item Value Threshold Converged? Maximum Force 0.015942 0.000450 NO RMS Force 0.004067 0.000300 NO Maximum Displacement 0.211625 0.001800 NO RMS Displacement 0.067653 0.001200 NO Predicted change in Energy=-2.167022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810447 -0.606554 -0.157442 2 6 0 0.917527 0.822439 -0.154863 3 6 0 2.233600 1.412807 0.029212 4 6 0 3.356895 0.658527 0.132239 5 6 0 3.253060 -0.772701 0.139624 6 6 0 2.034526 -1.364574 0.040002 7 6 0 -0.369829 -1.364690 -0.206002 8 6 0 -0.156566 1.703447 -0.196850 9 1 0 2.292622 2.502230 0.036206 10 1 0 4.342762 1.115344 0.204982 11 1 0 4.164242 -1.365050 0.216856 12 1 0 1.948218 -2.452511 0.054838 13 1 0 -0.898994 -1.566700 -1.124035 14 1 0 -0.859495 1.763059 -1.009193 15 16 0 -2.332955 -0.178065 0.249728 16 8 0 -2.820509 -0.395058 1.564060 17 8 0 -3.004107 -0.230280 -1.003335 18 1 0 -0.470125 -2.111879 0.578147 19 1 0 -0.260277 2.424178 0.603128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433001 0.000000 3 C 2.477503 1.454121 0.000000 4 C 2.858101 2.461668 1.356962 0.000000 5 C 2.466213 2.843572 2.414111 1.435009 0.000000 6 C 1.453254 2.463470 2.784527 2.418700 1.358331 7 C 1.403631 2.538392 3.814139 4.253973 3.687171 8 C 2.504550 1.389825 2.418361 3.680295 4.227301 9 H 3.449475 2.179242 1.091043 2.130995 3.414427 10 H 3.946331 3.456518 2.137275 1.088993 2.180926 11 H 3.458808 3.932485 3.388079 2.180329 1.089539 12 H 2.178794 3.439709 3.875924 3.415981 2.128747 13 H 2.185949 3.153891 4.474437 4.964117 4.412122 14 H 3.021465 2.184595 3.281493 4.505641 4.966182 15 S 3.198495 3.424958 4.840757 5.752224 5.618654 16 O 4.023946 4.290677 5.582845 6.428101 6.249789 17 O 3.925295 4.148172 5.585648 6.522412 6.383784 18 H 2.108782 3.327627 4.476033 4.745532 3.980930 19 H 3.303067 2.127755 2.751668 4.052554 4.772673 6 7 8 9 10 6 C 0.000000 7 C 2.416907 0.000000 8 C 3.777530 3.075554 0.000000 9 H 3.875410 4.701105 2.586676 0.000000 10 H 3.391927 5.341160 4.555358 2.480929 0.000000 11 H 2.137047 4.553746 5.315657 4.300169 2.486839 12 H 1.091456 2.573855 4.665346 4.966732 4.299533 13 H 3.162495 1.078707 3.479185 5.299884 6.036195 14 H 4.388423 3.266145 1.075901 3.402216 5.381192 15 S 4.530638 2.338725 2.911389 5.350284 6.800008 16 O 5.180162 3.174766 3.821141 6.072292 7.445862 17 O 5.269060 2.976919 3.535280 6.050008 7.566189 18 H 2.668584 1.087768 3.905849 5.405227 5.806729 19 H 4.465185 3.875850 1.081746 2.616254 4.802034 11 12 13 14 15 11 H 0.000000 12 H 2.473780 0.000000 13 H 5.241661 3.206403 0.000000 14 H 6.043691 5.175562 3.331973 0.000000 15 S 6.604815 4.851755 2.423174 2.742978 0.000000 16 O 7.179317 5.408477 3.505826 3.889046 1.418543 17 O 7.359470 5.530240 2.496414 2.927934 1.422441 18 H 4.708040 2.497652 1.838089 4.205521 2.705112 19 H 5.838135 5.381466 4.395242 1.842747 3.345527 16 17 18 19 16 O 0.000000 17 O 2.579220 0.000000 18 H 3.073077 3.530236 0.000000 19 H 3.927629 4.141916 4.540977 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790611 -0.597072 -0.232982 2 6 0 0.993460 0.819147 -0.151321 3 6 0 2.340720 1.307483 0.095427 4 6 0 3.407485 0.473578 0.184655 5 6 0 3.207447 -0.945607 0.112899 6 6 0 1.955051 -1.446511 -0.047297 7 6 0 -0.436212 -1.268895 -0.350197 8 6 0 -0.017382 1.772771 -0.171655 9 1 0 2.472676 2.388459 0.162163 10 1 0 4.419480 0.857285 0.305239 11 1 0 4.074259 -1.602289 0.179993 12 1 0 1.795383 -2.525266 -0.092812 13 1 0 -0.952393 -1.386279 -1.290084 14 1 0 -0.692166 1.922487 -0.996164 15 16 0 -2.326830 0.024432 0.121507 16 8 0 -2.863737 -0.226402 1.410335 17 8 0 -2.965357 0.083389 -1.148196 18 1 0 -0.608009 -2.047064 0.390195 19 1 0 -0.094276 2.456501 0.663076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2860877 0.5330028 0.4818657 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6357748033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006397 -0.001373 -0.001782 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) = 0.614686657955E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009241397 -0.012818717 -0.008090695 2 6 -0.010300814 0.015947144 -0.007118058 3 6 0.002138497 0.002022110 0.009855754 4 6 0.001261959 0.003055632 0.000368871 5 6 0.000786717 -0.003246275 0.000092306 6 6 0.001393909 -0.002135788 0.010233665 7 6 0.002051231 0.005867211 0.002272241 8 6 -0.000780230 -0.014824101 0.002413309 9 1 -0.000406844 0.000152842 -0.000301031 10 1 0.000392200 -0.000463634 -0.000274050 11 1 0.000434282 0.000400716 -0.000344301 12 1 -0.000387392 -0.000105897 -0.000098178 13 1 -0.003754489 0.006461407 -0.000145725 14 1 -0.005880627 -0.007532401 0.005549621 15 16 0.017165057 0.006405722 0.001042294 16 8 0.000632362 -0.001159126 0.000280604 17 8 -0.001891981 0.000506771 -0.000091411 18 1 0.002057371 -0.008444131 -0.006664304 19 1 0.004330187 0.009910515 -0.008980913 ------------------------------------------------------------------- Cartesian Forces: Max 0.017165057 RMS 0.006033325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011857896 RMS 0.003243897 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 --- -0.06999 -0.00471 0.00402 0.00825 0.00837 Eigenvalues --- 0.01042 0.01152 0.01236 0.01725 0.02071 Eigenvalues --- 0.02139 0.02552 0.02637 0.02757 0.02954 Eigenvalues --- 0.03250 0.03306 0.03502 0.03751 0.04268 Eigenvalues --- 0.04558 0.04833 0.05207 0.05987 0.08555 Eigenvalues --- 0.10340 0.10903 0.11195 0.11282 0.12424 Eigenvalues --- 0.14991 0.15219 0.16311 0.23292 0.25708 Eigenvalues --- 0.25800 0.26189 0.26501 0.27033 0.27134 Eigenvalues --- 0.27754 0.28119 0.38658 0.39995 0.47220 Eigenvalues --- 0.50205 0.51336 0.52560 0.53551 0.54229 Eigenvalues --- 0.68275 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D19 D12 1 -0.59157 -0.58012 -0.21499 -0.19360 0.18454 D9 A31 A28 A22 D24 1 0.16160 0.15951 0.15608 0.13408 -0.09379 RFO step: Lambda0=1.380167654D-06 Lambda=-2.96902665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.06267625 RMS(Int)= 0.00612603 Iteration 2 RMS(Cart)= 0.00829596 RMS(Int)= 0.00056668 Iteration 3 RMS(Cart)= 0.00001925 RMS(Int)= 0.00056653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70798 0.01108 0.00000 0.02999 0.02969 2.73766 R2 2.74625 0.00391 0.00000 0.00606 0.00604 2.75229 R3 2.65248 -0.00685 0.00000 -0.02479 -0.02484 2.62764 R4 2.74789 0.00424 0.00000 0.00864 0.00857 2.75646 R5 2.62639 -0.00903 0.00000 -0.02153 -0.02173 2.60466 R6 2.56429 0.00203 0.00000 0.00248 0.00249 2.56677 R7 2.06177 0.00013 0.00000 0.00002 0.00002 2.06179 R8 2.71177 0.00424 0.00000 0.00691 0.00699 2.71877 R9 2.05790 0.00014 0.00000 -0.00005 -0.00005 2.05785 R10 2.56687 0.00195 0.00000 0.00223 0.00231 2.56919 R11 2.05893 0.00012 0.00000 -0.00015 -0.00015 2.05878 R12 2.06255 0.00013 0.00000 -0.00009 -0.00009 2.06247 R13 2.03846 0.00076 0.00000 0.00339 0.00339 2.04185 R14 4.41955 -0.00557 0.00000 0.00525 0.00521 4.42476 R15 2.05558 0.00081 0.00000 0.00329 0.00329 2.05888 R16 2.03316 -0.00077 0.00000 0.00170 0.00170 2.03486 R17 5.50173 -0.01186 0.00000 -0.25779 -0.25752 5.24421 R18 2.04420 -0.00045 0.00000 0.00480 0.00480 2.04901 R19 2.68066 0.00022 0.00000 0.00115 0.00115 2.68181 R20 2.68802 0.00095 0.00000 0.00408 0.00408 2.69211 A1 2.04537 -0.00062 0.00000 -0.00035 -0.00040 2.04497 A2 2.21619 -0.00015 0.00000 -0.01201 -0.01271 2.20347 A3 2.01666 0.00067 0.00000 0.01115 0.01185 2.02851 A4 2.06317 -0.00111 0.00000 -0.00737 -0.00711 2.05606 A5 2.18257 0.00103 0.00000 0.00421 0.00340 2.18597 A6 2.03300 -0.00003 0.00000 0.00136 0.00168 2.03468 A7 2.13311 -0.00010 0.00000 0.00268 0.00254 2.13565 A8 2.04336 -0.00044 0.00000 -0.00295 -0.00289 2.04047 A9 2.10571 0.00053 0.00000 0.00026 0.00035 2.10606 A10 2.08850 0.00099 0.00000 0.00241 0.00236 2.09086 A11 2.11918 0.00009 0.00000 0.00139 0.00141 2.12059 A12 2.07549 -0.00108 0.00000 -0.00378 -0.00376 2.07173 A13 2.09338 0.00100 0.00000 0.00161 0.00165 2.09503 A14 2.07383 -0.00107 0.00000 -0.00338 -0.00340 2.07043 A15 2.11593 0.00007 0.00000 0.00178 0.00176 2.11769 A16 2.13921 -0.00022 0.00000 0.00031 0.00018 2.13940 A17 2.04335 -0.00031 0.00000 -0.00200 -0.00194 2.04141 A18 2.09933 0.00050 0.00000 0.00146 0.00150 2.10083 A19 2.14491 0.00053 0.00000 0.01025 0.00976 2.15467 A20 2.00980 -0.00418 0.00000 -0.06547 -0.06539 1.94441 A21 2.00822 0.00059 0.00000 0.01389 0.01447 2.02269 A22 1.41930 0.00025 0.00000 0.00157 0.00067 1.41997 A23 2.02599 -0.00106 0.00000 -0.01581 -0.01604 2.00995 A24 1.70182 0.00381 0.00000 0.04602 0.04747 1.74930 A25 2.16863 0.00098 0.00000 0.01964 0.01933 2.18796 A26 1.73496 -0.00152 0.00000 0.00800 0.00675 1.74170 A27 2.06474 -0.00029 0.00000 -0.01012 -0.01163 2.05310 A28 1.22730 -0.00346 0.00000 -0.04043 -0.03887 1.18844 A29 2.04746 -0.00071 0.00000 -0.01254 -0.01157 2.03589 A30 1.81881 0.00566 0.00000 0.07675 0.07651 1.89531 A31 1.23505 0.00365 0.00000 0.04135 0.04056 1.27561 A32 1.97299 -0.00004 0.00000 0.01024 0.00977 1.98276 A33 1.77805 -0.00154 0.00000 -0.01451 -0.01416 1.76389 A34 2.09198 0.00156 0.00000 0.02677 0.02659 2.11858 A35 1.81451 -0.00223 0.00000 -0.03603 -0.03620 1.77831 A36 2.27631 0.00008 0.00000 -0.00511 -0.00513 2.27118 D1 0.01110 0.00052 0.00000 0.00799 0.00849 0.01960 D2 -3.02549 0.00184 0.00000 0.02912 0.03009 -2.99540 D3 3.04038 -0.00060 0.00000 -0.00489 -0.00411 3.03628 D4 0.00379 0.00073 0.00000 0.01624 0.01749 0.02128 D5 -0.07231 -0.00087 0.00000 -0.01138 -0.01179 -0.08410 D6 3.12376 -0.00037 0.00000 -0.00643 -0.00659 3.11716 D7 -3.11450 0.00015 0.00000 0.00144 0.00104 -3.11346 D8 0.08157 0.00066 0.00000 0.00639 0.00624 0.08781 D9 1.41854 -0.00544 0.00000 -0.10204 -0.10180 1.31674 D10 -0.25760 -0.00313 0.00000 -0.06380 -0.06209 -0.31969 D11 -2.21703 -0.00561 0.00000 -0.08798 -0.08746 -2.30448 D12 -1.83378 -0.00661 0.00000 -0.11534 -0.11495 -1.94873 D13 2.77327 -0.00429 0.00000 -0.07711 -0.07525 2.69803 D14 0.81384 -0.00678 0.00000 -0.10128 -0.10061 0.71323 D15 0.05640 0.00013 0.00000 -0.00003 -0.00031 0.05609 D16 -3.13315 0.00002 0.00000 -0.00033 -0.00036 -3.13351 D17 3.10199 -0.00101 0.00000 -0.01912 -0.01986 3.08212 D18 -0.08757 -0.00112 0.00000 -0.01942 -0.01991 -0.10747 D19 -1.08124 0.00720 0.00000 0.08783 0.08811 -0.99312 D20 0.18466 0.00196 0.00000 0.04338 0.04418 0.22884 D21 2.13640 0.00766 0.00000 0.13683 0.13627 2.27267 D22 2.16373 0.00856 0.00000 0.10911 0.10995 2.27368 D23 -2.85356 0.00332 0.00000 0.06466 0.06602 -2.78754 D24 -0.90182 0.00902 0.00000 0.15811 0.15811 -0.74371 D25 -0.06482 -0.00053 0.00000 -0.00550 -0.00558 -0.07040 D26 3.07133 -0.00037 0.00000 -0.00217 -0.00205 3.06928 D27 3.12641 -0.00039 0.00000 -0.00511 -0.00545 3.12096 D28 -0.02062 -0.00023 0.00000 -0.00178 -0.00192 -0.02255 D29 0.00317 0.00013 0.00000 0.00213 0.00234 0.00551 D30 3.13520 0.00012 0.00000 0.00344 0.00356 3.13876 D31 -3.13312 -0.00003 0.00000 -0.00114 -0.00110 -3.13422 D32 -0.00108 -0.00004 0.00000 0.00018 0.00012 -0.00097 D33 0.06660 0.00063 0.00000 0.00652 0.00659 0.07318 D34 -3.13116 0.00008 0.00000 0.00131 0.00111 -3.13006 D35 -3.06520 0.00064 0.00000 0.00520 0.00536 -3.05984 D36 0.02022 0.00010 0.00000 -0.00001 -0.00012 0.02010 D37 0.22910 0.00276 0.00000 0.05862 0.05930 0.28840 D38 -1.78026 -0.00009 0.00000 0.01835 0.01855 -1.76171 D39 1.98882 0.00139 0.00000 0.03076 0.03104 2.01985 D40 -1.90649 0.00255 0.00000 0.05416 0.05446 -1.85203 D41 2.36733 -0.00030 0.00000 0.01390 0.01372 2.38105 D42 -0.14678 0.00118 0.00000 0.02630 0.02620 -0.12058 D43 2.36311 0.00401 0.00000 0.07498 0.07525 2.43836 D44 0.35375 0.00117 0.00000 0.03471 0.03451 0.38825 D45 -2.16036 0.00265 0.00000 0.04712 0.04699 -2.11337 D46 -0.21205 -0.00268 0.00000 -0.05392 -0.05480 -0.26685 D47 1.64015 -0.00122 0.00000 -0.02669 -0.02654 1.61361 D48 -1.92109 -0.00247 0.00000 -0.05810 -0.05798 -1.97906 D49 1.93713 -0.00102 0.00000 -0.03416 -0.03447 1.90266 D50 -2.49386 0.00043 0.00000 -0.00692 -0.00621 -2.50006 D51 0.22809 -0.00082 0.00000 -0.03834 -0.03764 0.19045 D52 -2.35052 -0.00376 0.00000 -0.07360 -0.07509 -2.42560 D53 -0.49832 -0.00231 0.00000 -0.04636 -0.04682 -0.54514 D54 2.22363 -0.00355 0.00000 -0.07777 -0.07826 2.14537 Item Value Threshold Converged? Maximum Force 0.011858 0.000450 NO RMS Force 0.003244 0.000300 NO Maximum Displacement 0.224954 0.001800 NO RMS Displacement 0.066740 0.001200 NO Predicted change in Energy=-1.474372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803531 -0.641030 -0.190698 2 6 0 0.888924 0.805151 -0.185322 3 6 0 2.198911 1.408558 0.032658 4 6 0 3.328756 0.666073 0.163362 5 6 0 3.243196 -0.770047 0.174590 6 6 0 2.035151 -1.380819 0.048202 7 6 0 -0.362142 -1.395567 -0.263738 8 6 0 -0.186910 1.665666 -0.228703 9 1 0 2.245172 2.498593 0.041619 10 1 0 4.308154 1.132388 0.259161 11 1 0 4.161653 -1.346865 0.277741 12 1 0 1.962731 -2.469666 0.066799 13 1 0 -0.929623 -1.528454 -1.173564 14 1 0 -0.942037 1.681056 -0.996199 15 16 0 -2.242213 -0.121013 0.304938 16 8 0 -2.701468 -0.345244 1.628869 17 8 0 -2.956795 -0.122984 -0.927481 18 1 0 -0.451042 -2.205031 0.460071 19 1 0 -0.222904 2.463203 0.504998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448710 0.000000 3 C 2.489535 1.458658 0.000000 4 C 2.865421 2.468543 1.358277 0.000000 5 C 2.470233 2.855413 2.420123 1.438710 0.000000 6 C 1.456451 2.479281 2.794223 2.424137 1.359555 7 C 1.390487 2.532682 3.809195 4.249176 3.685359 8 C 2.510630 1.378327 2.413826 3.675977 4.226224 9 H 3.462590 2.181434 1.091053 2.132394 3.420196 10 H 3.953450 3.463493 2.139270 1.088966 2.181867 11 H 3.463326 3.944155 3.391869 2.181449 1.089460 12 H 2.180357 3.455583 3.885558 3.421725 2.130708 13 H 2.181139 3.119206 4.457436 4.973641 4.450295 14 H 3.014618 2.185669 3.316377 4.540313 4.989472 15 S 3.129317 3.301840 4.705030 5.628076 5.525210 16 O 3.960218 4.183971 5.444027 6.287613 6.134690 17 O 3.866687 4.025144 5.463405 6.428117 6.330335 18 H 2.107974 3.357564 4.501440 4.755854 3.973421 19 H 3.342727 2.112307 2.683388 3.995082 4.751518 6 7 8 9 10 6 C 0.000000 7 C 2.417548 0.000000 8 C 3.780913 3.066445 0.000000 9 H 3.885098 4.696362 2.584930 0.000000 10 H 3.395181 5.336257 4.552800 2.483895 0.000000 11 H 2.139124 4.556346 5.314304 4.303046 2.483647 12 H 1.091411 2.582242 4.670037 4.976344 4.302651 13 H 3.210045 1.080498 3.412739 5.270019 6.047072 14 H 4.396532 3.215336 1.076802 3.450179 5.425999 15 S 4.466415 2.341484 2.775115 5.202720 6.669363 16 O 5.099655 3.187097 3.717168 5.922501 7.293442 17 O 5.239621 2.965173 3.370434 5.905276 7.467500 18 H 2.651437 1.089511 3.940365 5.437716 5.816242 19 H 4.481515 3.937062 1.084287 2.511448 4.728846 11 12 13 14 15 11 H 0.000000 12 H 2.477991 0.000000 13 H 5.297203 3.284827 0.000000 14 H 6.069504 5.176498 3.214431 0.000000 15 S 6.520196 4.822285 2.426880 2.575046 0.000000 16 O 7.066203 5.357983 3.520376 3.753994 1.419150 17 O 7.322756 5.540509 2.478977 2.705278 1.424601 18 H 4.695386 2.459877 1.831818 4.178932 2.752361 19 H 5.813141 5.413152 4.387522 1.839157 3.285697 16 17 18 19 16 O 0.000000 17 O 2.578666 0.000000 18 H 3.144728 3.541048 0.000000 19 H 3.910722 4.026726 4.674022 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773203 -0.627468 -0.283217 2 6 0 0.930271 0.809824 -0.192204 3 6 0 2.260833 1.331755 0.099127 4 6 0 3.347421 0.525856 0.220648 5 6 0 3.190144 -0.902323 0.146778 6 6 0 1.957977 -1.441972 -0.050531 7 6 0 -0.425573 -1.315632 -0.434284 8 6 0 -0.099386 1.725748 -0.218190 9 1 0 2.360989 2.415749 0.172084 10 1 0 4.345158 0.934966 0.372300 11 1 0 4.074872 -1.530595 0.244008 12 1 0 1.830864 -2.524972 -0.096701 13 1 0 -0.968863 -1.368039 -1.366789 14 1 0 -0.827269 1.822911 -1.005750 15 16 0 -2.257470 0.020408 0.150266 16 8 0 -2.770435 -0.253460 1.444812 17 8 0 -2.930516 0.124146 -1.101028 18 1 0 -0.578323 -2.158608 0.238838 19 1 0 -0.119639 2.481841 0.558722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2600405 0.5521953 0.4981791 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 328.0444025669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001953 -0.002109 -0.005112 Ang= -0.67 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) = 0.478389325655E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-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 -0.003568256 -0.002551785 -0.005511293 2 6 -0.005401023 0.004731328 -0.005558994 3 6 0.004960772 -0.001155282 0.008623881 4 6 -0.002505280 0.004100625 0.000087426 5 6 -0.002771124 -0.003783889 -0.000329361 6 6 0.004187582 0.000566359 0.009138739 7 6 -0.000825359 0.002514451 0.001210170 8 6 -0.002900561 -0.010461088 0.002186128 9 1 -0.000157888 -0.000018953 -0.000398548 10 1 0.000183928 -0.000365481 -0.000161301 11 1 0.000201192 0.000346707 -0.000182196 12 1 -0.000269463 0.000062569 -0.000015033 13 1 -0.004024977 0.006344722 0.000761126 14 1 -0.003844634 -0.005539834 0.004594842 15 16 0.014805060 0.003644480 0.001090248 16 8 0.000714122 -0.000713902 -0.000057251 17 8 -0.001797149 0.000926128 0.000909985 18 1 0.001438614 -0.006747094 -0.007191038 19 1 0.001574446 0.008099937 -0.009197530 ------------------------------------------------------------------- Cartesian Forces: Max 0.014805060 RMS 0.004444428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009717122 RMS 0.002551639 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 --- -0.07002 0.00090 0.00419 0.00721 0.00938 Eigenvalues --- 0.01093 0.01216 0.01258 0.01725 0.02117 Eigenvalues --- 0.02148 0.02598 0.02639 0.02759 0.02956 Eigenvalues --- 0.03292 0.03318 0.03510 0.03765 0.04286 Eigenvalues --- 0.04568 0.04837 0.05239 0.05996 0.08627 Eigenvalues --- 0.10280 0.10903 0.11160 0.11281 0.12255 Eigenvalues --- 0.14985 0.15224 0.16267 0.23469 0.25711 Eigenvalues --- 0.25799 0.26186 0.26501 0.27065 0.27126 Eigenvalues --- 0.27763 0.28119 0.38782 0.39811 0.47252 Eigenvalues --- 0.50205 0.51343 0.52499 0.53579 0.54222 Eigenvalues --- 0.68435 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D19 D12 1 -0.58864 -0.58428 -0.21373 -0.19333 0.18417 A31 D9 A28 A22 D24 1 0.16717 0.16275 0.15237 0.13119 -0.09121 RFO step: Lambda0=2.309307118D-06 Lambda=-2.29321921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.08505803 RMS(Int)= 0.00505835 Iteration 2 RMS(Cart)= 0.00620362 RMS(Int)= 0.00077883 Iteration 3 RMS(Cart)= 0.00001598 RMS(Int)= 0.00077871 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73766 0.00290 0.00000 0.00685 0.00584 2.74350 R2 2.75229 0.00282 0.00000 0.02470 0.02457 2.77687 R3 2.62764 -0.00180 0.00000 -0.01703 -0.01744 2.61020 R4 2.75646 0.00341 0.00000 0.02866 0.02849 2.78496 R5 2.60466 -0.00330 0.00000 -0.02114 -0.02154 2.58313 R6 2.56677 -0.00273 0.00000 -0.02165 -0.02154 2.54523 R7 2.06179 -0.00003 0.00000 0.00018 0.00018 2.06198 R8 2.71877 0.00244 0.00000 0.02388 0.02419 2.74296 R9 2.05785 -0.00001 0.00000 0.00048 0.00048 2.05833 R10 2.56919 -0.00269 0.00000 -0.02126 -0.02106 2.54812 R11 2.05878 -0.00003 0.00000 0.00010 0.00010 2.05888 R12 2.06247 -0.00004 0.00000 0.00003 0.00003 2.06249 R13 2.04185 0.00069 0.00000 0.00558 0.00558 2.04743 R14 4.42476 -0.00533 0.00000 -0.07322 -0.07314 4.35162 R15 2.05888 0.00012 0.00000 0.00323 0.00323 2.06211 R16 2.03486 -0.00066 0.00000 -0.00078 -0.00078 2.03408 R17 5.24421 -0.00972 0.00000 -0.22569 -0.22496 5.01924 R18 2.04901 -0.00032 0.00000 0.00362 0.00362 2.05263 R19 2.68181 -0.00017 0.00000 0.00103 0.00103 2.68283 R20 2.69211 0.00011 0.00000 0.00411 0.00411 2.69622 A1 2.04497 -0.00040 0.00000 0.00067 0.00090 2.04586 A2 2.20347 0.00005 0.00000 -0.00496 -0.00729 2.19618 A3 2.02851 0.00026 0.00000 0.00286 0.00488 2.03338 A4 2.05606 -0.00099 0.00000 -0.00809 -0.00759 2.04847 A5 2.18597 0.00065 0.00000 0.00566 0.00343 2.18940 A6 2.03468 0.00024 0.00000 0.00054 0.00205 2.03673 A7 2.13565 0.00013 0.00000 0.00247 0.00202 2.13767 A8 2.04047 -0.00030 0.00000 -0.00934 -0.00913 2.03134 A9 2.10606 0.00017 0.00000 0.00691 0.00716 2.11322 A10 2.09086 0.00063 0.00000 0.00326 0.00324 2.09410 A11 2.12059 0.00010 0.00000 0.00812 0.00813 2.12872 A12 2.07173 -0.00072 0.00000 -0.01138 -0.01137 2.06036 A13 2.09503 0.00056 0.00000 0.00174 0.00182 2.09685 A14 2.07043 -0.00068 0.00000 -0.01055 -0.01059 2.05984 A15 2.11769 0.00012 0.00000 0.00883 0.00879 2.12648 A16 2.13940 0.00003 0.00000 -0.00035 -0.00076 2.13863 A17 2.04141 -0.00031 0.00000 -0.00812 -0.00792 2.03349 A18 2.10083 0.00027 0.00000 0.00839 0.00858 2.10941 A19 2.15467 0.00090 0.00000 0.01798 0.01719 2.17186 A20 1.94441 -0.00351 0.00000 -0.07197 -0.07289 1.87152 A21 2.02269 0.00046 0.00000 0.00757 0.00894 2.03163 A22 1.41997 -0.00023 0.00000 -0.00166 -0.00184 1.41813 A23 2.00995 -0.00106 0.00000 -0.02237 -0.02271 1.98725 A24 1.74930 0.00319 0.00000 0.06877 0.07071 1.82001 A25 2.18796 0.00083 0.00000 0.02453 0.02393 2.21189 A26 1.74170 -0.00166 0.00000 -0.02400 -0.02584 1.71586 A27 2.05310 0.00021 0.00000 0.00255 0.00258 2.05568 A28 1.18844 -0.00162 0.00000 -0.01160 -0.00950 1.17894 A29 2.03589 -0.00109 0.00000 -0.03110 -0.03097 2.00492 A30 1.89531 0.00397 0.00000 0.07374 0.07405 1.96936 A31 1.27561 0.00280 0.00000 0.04621 0.04451 1.32012 A32 1.98276 0.00053 0.00000 0.02197 0.02071 2.00347 A33 1.76389 -0.00134 0.00000 -0.02096 -0.02016 1.74373 A34 2.11858 0.00157 0.00000 0.04164 0.04079 2.15937 A35 1.77831 -0.00217 0.00000 -0.05223 -0.05215 1.72617 A36 2.27118 -0.00017 0.00000 -0.01081 -0.01065 2.26053 D1 0.01960 0.00036 0.00000 0.00924 0.00973 0.02932 D2 -2.99540 0.00136 0.00000 0.02772 0.02865 -2.96674 D3 3.03628 -0.00053 0.00000 -0.00482 -0.00410 3.03218 D4 0.02128 0.00047 0.00000 0.01366 0.01483 0.03611 D5 -0.08410 -0.00057 0.00000 -0.00825 -0.00873 -0.09283 D6 3.11716 -0.00032 0.00000 -0.00683 -0.00707 3.11010 D7 -3.11346 0.00024 0.00000 0.00494 0.00465 -3.10881 D8 0.08781 0.00049 0.00000 0.00636 0.00631 0.09412 D9 1.31674 -0.00556 0.00000 -0.14173 -0.14182 1.17492 D10 -0.31969 -0.00324 0.00000 -0.09796 -0.09578 -0.41547 D11 -2.30448 -0.00517 0.00000 -0.14052 -0.13991 -2.44440 D12 -1.94873 -0.00649 0.00000 -0.15580 -0.15580 -2.10452 D13 2.69803 -0.00417 0.00000 -0.11203 -0.10976 2.58827 D14 0.71323 -0.00609 0.00000 -0.15459 -0.15389 0.55934 D15 0.05609 0.00002 0.00000 -0.00563 -0.00586 0.05023 D16 -3.13351 -0.00007 0.00000 -0.00454 -0.00451 -3.13802 D17 3.08212 -0.00085 0.00000 -0.02205 -0.02292 3.05920 D18 -0.10747 -0.00093 0.00000 -0.02095 -0.02158 -0.12905 D19 -0.99312 0.00567 0.00000 0.10660 0.10711 -0.88601 D20 0.22884 0.00246 0.00000 0.07390 0.07417 0.30301 D21 2.27267 0.00628 0.00000 0.14878 0.14832 2.42099 D22 2.27368 0.00673 0.00000 0.12544 0.12655 2.40023 D23 -2.78754 0.00353 0.00000 0.09274 0.09361 -2.69393 D24 -0.74371 0.00735 0.00000 0.16762 0.16776 -0.57595 D25 -0.07040 -0.00029 0.00000 -0.00013 -0.00026 -0.07066 D26 3.06928 -0.00021 0.00000 0.00203 0.00213 3.07141 D27 3.12096 -0.00019 0.00000 -0.00083 -0.00122 3.11974 D28 -0.02255 -0.00011 0.00000 0.00133 0.00117 -0.02138 D29 0.00551 0.00007 0.00000 0.00132 0.00153 0.00704 D30 3.13876 0.00010 0.00000 0.00339 0.00351 -3.14091 D31 -3.13422 -0.00002 0.00000 -0.00080 -0.00079 -3.13501 D32 -0.00097 0.00002 0.00000 0.00127 0.00119 0.00022 D33 0.07318 0.00040 0.00000 0.00299 0.00308 0.07626 D34 -3.13006 0.00012 0.00000 0.00096 0.00078 -3.12928 D35 -3.05984 0.00037 0.00000 0.00096 0.00111 -3.05873 D36 0.02010 0.00009 0.00000 -0.00107 -0.00118 0.01892 D37 0.28840 0.00310 0.00000 0.09328 0.09421 0.38261 D38 -1.76171 0.00050 0.00000 0.03467 0.03486 -1.72685 D39 2.01985 0.00159 0.00000 0.05081 0.05126 2.07111 D40 -1.85203 0.00247 0.00000 0.07962 0.07988 -1.77215 D41 2.38105 -0.00014 0.00000 0.02101 0.02052 2.40157 D42 -0.12058 0.00096 0.00000 0.03715 0.03692 -0.08366 D43 2.43836 0.00385 0.00000 0.10853 0.10865 2.54702 D44 0.38825 0.00125 0.00000 0.04991 0.04930 0.43755 D45 -2.11337 0.00234 0.00000 0.06605 0.06570 -2.04767 D46 -0.26685 -0.00311 0.00000 -0.08962 -0.09118 -0.35803 D47 1.61361 -0.00116 0.00000 -0.04380 -0.04384 1.56978 D48 -1.97906 -0.00277 0.00000 -0.08973 -0.08991 -2.06897 D49 1.90266 -0.00150 0.00000 -0.05352 -0.05434 1.84832 D50 -2.50006 0.00045 0.00000 -0.00770 -0.00699 -2.50706 D51 0.19045 -0.00115 0.00000 -0.05363 -0.05307 0.13738 D52 -2.42560 -0.00420 0.00000 -0.11189 -0.11294 -2.53854 D53 -0.54514 -0.00225 0.00000 -0.06607 -0.06559 -0.61074 D54 2.14537 -0.00386 0.00000 -0.11200 -0.11166 2.03370 Item Value Threshold Converged? Maximum Force 0.009717 0.000450 NO RMS Force 0.002552 0.000300 NO Maximum Displacement 0.350520 0.001800 NO RMS Displacement 0.086999 0.001200 NO Predicted change in Energy=-1.477104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787382 -0.657310 -0.235103 2 6 0 0.858299 0.792741 -0.228459 3 6 0 2.172117 1.405591 0.036488 4 6 0 3.289582 0.674075 0.210382 5 6 0 3.212505 -0.775293 0.227084 6 6 0 2.025060 -1.392131 0.060683 7 6 0 -0.365862 -1.410001 -0.341702 8 6 0 -0.213520 1.639070 -0.287057 9 1 0 2.206420 2.496192 0.041163 10 1 0 4.266936 1.136572 0.341827 11 1 0 4.135972 -1.335340 0.370601 12 1 0 1.951824 -2.480876 0.082594 13 1 0 -0.988549 -1.454920 -1.227205 14 1 0 -1.018108 1.610400 -1.001499 15 16 0 -2.108973 -0.094457 0.388848 16 8 0 -2.515981 -0.335120 1.727487 17 8 0 -2.892199 -0.040882 -0.802527 18 1 0 -0.422155 -2.302756 0.283263 19 1 0 -0.199707 2.518417 0.350434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451800 0.000000 3 C 2.499362 1.473737 0.000000 4 C 2.869155 2.473419 1.346879 0.000000 5 C 2.471590 2.865055 2.423838 1.451512 0.000000 6 C 1.469454 2.493712 2.801689 2.427063 1.348409 7 C 1.381260 2.522591 3.809452 4.243871 3.678462 8 C 2.505567 1.366931 2.418771 3.667476 4.222693 9 H 3.469088 2.189035 1.091151 2.126496 3.427738 10 H 3.957039 3.473076 2.133980 1.089221 2.186371 11 H 3.469820 3.953573 3.388371 2.186274 1.089514 12 H 2.186835 3.465418 3.892978 3.429234 2.125843 13 H 2.185035 3.075763 4.446262 4.990159 4.497300 14 H 2.998277 2.187935 3.361086 4.571822 5.009894 15 S 3.015791 3.157988 4.549948 5.455904 5.367293 16 O 3.855876 4.059995 5.278997 6.084788 5.938057 17 O 3.773761 3.884677 5.333247 6.304885 6.234331 18 H 2.106936 3.388735 4.532437 4.758554 3.942976 19 H 3.376750 2.105338 2.638653 3.949221 4.744147 6 7 8 9 10 6 C 0.000000 7 C 2.424611 0.000000 8 C 3.784223 3.053364 0.000000 9 H 3.892600 4.692715 2.588145 0.000000 10 H 3.391076 5.330579 4.552196 2.486904 0.000000 11 H 2.134297 4.558449 5.310151 4.302597 2.475546 12 H 1.091425 2.588139 4.668973 4.983748 4.302660 13 H 3.277870 1.083453 3.325255 5.237163 6.066121 14 H 4.405031 3.159681 1.076389 3.502764 5.473640 15 S 4.345328 2.302781 2.656070 5.045292 6.493833 16 O 4.951420 3.171739 3.641036 5.758567 7.077705 17 O 5.172083 2.910194 3.203634 5.757124 7.345010 18 H 2.620618 1.091221 3.988331 5.477037 5.815496 19 H 4.508429 3.992384 1.086202 2.426024 4.675518 11 12 13 14 15 11 H 0.000000 12 H 2.483084 0.000000 13 H 5.369171 3.378454 0.000000 14 H 6.092994 5.170521 3.073760 0.000000 15 S 6.367061 4.720048 2.391200 2.455522 0.000000 16 O 6.862220 5.222185 3.509587 3.670973 1.419693 17 O 7.242033 5.495595 2.409095 2.505702 1.426776 18 H 4.660477 2.389094 1.822400 4.161558 2.780843 19 H 5.800858 5.449197 4.347254 1.822635 3.236338 16 17 18 19 16 O 0.000000 17 O 2.574702 0.000000 18 H 3.215817 3.520814 0.000000 19 H 3.924803 3.889582 4.826770 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735140 -0.632896 -0.358515 2 6 0 0.863877 0.808737 -0.245184 3 6 0 2.189219 1.344501 0.113042 4 6 0 3.268311 0.555265 0.276594 5 6 0 3.132490 -0.887058 0.186346 6 6 0 1.929095 -1.439132 -0.069118 7 6 0 -0.442026 -1.326023 -0.562811 8 6 0 -0.169780 1.702358 -0.283843 9 1 0 2.267055 2.429611 0.197230 10 1 0 4.257205 0.964996 0.478119 11 1 0 4.026038 -1.494942 0.324507 12 1 0 1.811370 -2.522582 -0.128163 13 1 0 -1.029037 -1.281991 -1.472399 14 1 0 -0.944781 1.758413 -1.028722 15 16 0 -2.159512 0.008773 0.193071 16 8 0 -2.630609 -0.307385 1.494470 17 8 0 -2.890252 0.179295 -1.020448 18 1 0 -0.559790 -2.257129 -0.006092 19 1 0 -0.146930 2.533468 0.415135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2157320 0.5806232 0.5227618 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.1408950445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007736 -0.003831 -0.003211 Ang= -1.06 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) = 0.339695899105E-01 A.U. after 17 cycles NFock= 16 Conv=0.98D-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 0.004448875 -0.002004284 -0.002009029 2 6 0.006199160 0.000865434 -0.001841311 3 6 -0.007948486 0.001176885 0.004210495 4 6 0.004489433 -0.006068242 0.001116374 5 6 0.004983196 0.005350047 0.000552778 6 6 -0.007935049 -0.000299633 0.004518183 7 6 -0.002512299 -0.000031089 0.000385224 8 6 -0.006707358 -0.004608532 0.002741663 9 1 -0.000217470 -0.000048793 -0.000342379 10 1 0.000134430 -0.000318663 0.000039834 11 1 0.000142316 0.000313232 0.000104907 12 1 -0.000287048 0.000073122 0.000100569 13 1 -0.001807163 0.004550508 0.000163380 14 1 -0.001997364 -0.003358376 0.001335736 15 16 0.011502285 0.002300724 0.002380752 16 8 0.000789009 -0.000451469 0.000280520 17 8 -0.003339770 0.001203069 0.000902069 18 1 0.000065707 -0.004445802 -0.006643598 19 1 -0.000002405 0.005801862 -0.007996167 ------------------------------------------------------------------- Cartesian Forces: Max 0.011502285 RMS 0.003720556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006510044 RMS 0.002157029 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 --- -0.06993 -0.00087 0.00417 0.00730 0.00951 Eigenvalues --- 0.01117 0.01231 0.01459 0.01724 0.02135 Eigenvalues --- 0.02162 0.02597 0.02638 0.02757 0.02959 Eigenvalues --- 0.03291 0.03356 0.03506 0.03783 0.04262 Eigenvalues --- 0.04601 0.04831 0.05248 0.06030 0.08684 Eigenvalues --- 0.10248 0.10903 0.11077 0.11288 0.12021 Eigenvalues --- 0.14978 0.15216 0.16222 0.23806 0.25710 Eigenvalues --- 0.25799 0.26182 0.26522 0.27061 0.27113 Eigenvalues --- 0.27768 0.28118 0.38907 0.39557 0.47206 Eigenvalues --- 0.50206 0.51345 0.52413 0.53578 0.54218 Eigenvalues --- 0.68411 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.59524 -0.58901 -0.20765 -0.18982 0.17806 D12 D9 A28 A22 D53 1 0.17679 0.15801 0.14767 0.12658 0.08939 RFO step: Lambda0=9.425521820D-05 Lambda=-1.82942776D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.10990703 RMS(Int)= 0.00728138 Iteration 2 RMS(Cart)= 0.00971158 RMS(Int)= 0.00164504 Iteration 3 RMS(Cart)= 0.00003226 RMS(Int)= 0.00164493 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00164493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74350 0.00110 0.00000 0.01794 0.01686 2.76036 R2 2.77687 -0.00268 0.00000 -0.01511 -0.01524 2.76162 R3 2.61020 0.00167 0.00000 -0.00546 -0.00516 2.60504 R4 2.78496 -0.00278 0.00000 -0.01353 -0.01390 2.77106 R5 2.58313 0.00370 0.00000 0.00922 0.00840 2.59153 R6 2.54523 0.00572 0.00000 0.02341 0.02351 2.56874 R7 2.06198 -0.00006 0.00000 -0.00057 -0.00057 2.06141 R8 2.74296 -0.00354 0.00000 -0.01366 -0.01313 2.72983 R9 2.05833 -0.00001 0.00000 -0.00047 -0.00047 2.05786 R10 2.54812 0.00537 0.00000 0.02253 0.02296 2.57108 R11 2.05888 -0.00003 0.00000 -0.00077 -0.00077 2.05811 R12 2.06249 -0.00005 0.00000 -0.00063 -0.00063 2.06187 R13 2.04743 0.00072 0.00000 0.00177 0.00177 2.04920 R14 4.35162 -0.00227 0.00000 0.06794 0.06717 4.41880 R15 2.06211 -0.00017 0.00000 -0.00238 -0.00238 2.05972 R16 2.03408 0.00070 0.00000 0.00379 0.00379 2.03787 R17 5.01924 -0.00651 0.00000 -0.23426 -0.23294 4.78631 R18 2.05263 0.00000 0.00000 0.00398 0.00398 2.05661 R19 2.68283 0.00011 0.00000 0.00197 0.00197 2.68480 R20 2.69622 0.00113 0.00000 0.00653 0.00653 2.70274 A1 2.04586 0.00041 0.00000 0.00442 0.00422 2.05008 A2 2.19618 -0.00028 0.00000 -0.01925 -0.02221 2.17398 A3 2.03338 -0.00021 0.00000 0.01419 0.01731 2.05069 A4 2.04847 0.00020 0.00000 -0.00275 -0.00154 2.04694 A5 2.18940 0.00014 0.00000 -0.00275 -0.00666 2.18274 A6 2.03673 -0.00043 0.00000 0.00459 0.00707 2.04380 A7 2.13767 0.00011 0.00000 0.00063 -0.00022 2.13745 A8 2.03134 -0.00035 0.00000 0.00653 0.00692 2.03826 A9 2.11322 0.00024 0.00000 -0.00685 -0.00640 2.10682 A10 2.09410 -0.00039 0.00000 0.00083 0.00075 2.09485 A11 2.12872 0.00055 0.00000 -0.00510 -0.00507 2.12365 A12 2.06036 -0.00016 0.00000 0.00427 0.00431 2.06467 A13 2.09685 -0.00046 0.00000 -0.00089 -0.00061 2.09624 A14 2.05984 -0.00012 0.00000 0.00494 0.00480 2.06464 A15 2.12648 0.00059 0.00000 -0.00403 -0.00417 2.12231 A16 2.13863 0.00011 0.00000 -0.00152 -0.00204 2.13659 A17 2.03349 -0.00033 0.00000 0.00659 0.00684 2.04033 A18 2.10941 0.00022 0.00000 -0.00466 -0.00445 2.10496 A19 2.17186 0.00048 0.00000 0.01591 0.01671 2.18857 A20 1.87152 -0.00293 0.00000 -0.09175 -0.09450 1.77701 A21 2.03163 0.00044 0.00000 0.02087 0.02054 2.05216 A22 1.41813 0.00116 0.00000 0.03095 0.02962 1.44775 A23 1.98725 -0.00093 0.00000 -0.02006 -0.02083 1.96642 A24 1.82001 0.00197 0.00000 0.02898 0.03375 1.85376 A25 2.21189 0.00067 0.00000 0.03341 0.03238 2.24427 A26 1.71586 -0.00198 0.00000 -0.01233 -0.01765 1.69821 A27 2.05568 0.00018 0.00000 -0.00574 -0.00458 2.05110 A28 1.17894 0.00077 0.00000 0.06334 0.06613 1.24506 A29 2.00492 -0.00102 0.00000 -0.03887 -0.04128 1.96364 A30 1.96936 0.00268 0.00000 0.02907 0.03014 1.99951 A31 1.32012 0.00261 0.00000 0.02654 0.02111 1.34123 A32 2.00347 0.00041 0.00000 0.02493 0.02588 2.02935 A33 1.74373 -0.00051 0.00000 0.00640 0.00713 1.75087 A34 2.15937 0.00137 0.00000 0.02913 0.03019 2.18956 A35 1.72617 -0.00180 0.00000 -0.03736 -0.03794 1.68823 A36 2.26053 -0.00070 0.00000 -0.02372 -0.02461 2.23592 D1 0.02932 0.00028 0.00000 0.00884 0.01028 0.03961 D2 -2.96674 0.00111 0.00000 0.01611 0.01883 -2.94792 D3 3.03218 -0.00050 0.00000 0.00438 0.00596 3.03814 D4 0.03611 0.00032 0.00000 0.01165 0.01451 0.05062 D5 -0.09283 -0.00030 0.00000 0.00099 -0.00028 -0.09312 D6 3.11010 -0.00039 0.00000 -0.00631 -0.00691 3.10319 D7 -3.10881 0.00042 0.00000 0.00767 0.00685 -3.10196 D8 0.09412 0.00034 0.00000 0.00037 0.00023 0.09434 D9 1.17492 -0.00361 0.00000 -0.15051 -0.14991 1.02501 D10 -0.41547 -0.00320 0.00000 -0.13102 -0.12513 -0.54060 D11 -2.44440 -0.00388 0.00000 -0.11512 -0.11270 -2.55709 D12 -2.10452 -0.00435 0.00000 -0.15560 -0.15516 -2.25968 D13 2.58827 -0.00394 0.00000 -0.13611 -0.13038 2.45789 D14 0.55934 -0.00461 0.00000 -0.12022 -0.11794 0.44140 D15 0.05023 -0.00010 0.00000 -0.01393 -0.01456 0.03567 D16 -3.13802 0.00000 0.00000 -0.00673 -0.00662 3.13854 D17 3.05920 -0.00081 0.00000 -0.02112 -0.02352 3.03568 D18 -0.12905 -0.00071 0.00000 -0.01392 -0.01558 -0.14463 D19 -0.88601 0.00334 0.00000 0.05827 0.05895 -0.82707 D20 0.30301 0.00274 0.00000 0.12388 0.12498 0.42799 D21 2.42099 0.00473 0.00000 0.14819 0.14741 2.56840 D22 2.40023 0.00412 0.00000 0.06605 0.06812 2.46834 D23 -2.69393 0.00351 0.00000 0.13165 0.13415 -2.55978 D24 -0.57595 0.00551 0.00000 0.15596 0.15658 -0.41937 D25 -0.07066 -0.00004 0.00000 0.00881 0.00847 -0.06219 D26 3.07141 0.00006 0.00000 0.01196 0.01222 3.08363 D27 3.11974 -0.00013 0.00000 0.00091 -0.00013 3.11961 D28 -0.02138 -0.00003 0.00000 0.00406 0.00362 -0.01776 D29 0.00704 0.00005 0.00000 0.00166 0.00225 0.00928 D30 -3.14091 0.00016 0.00000 0.00570 0.00611 -3.13480 D31 -3.13501 -0.00005 0.00000 -0.00137 -0.00138 -3.13639 D32 0.00022 0.00006 0.00000 0.00267 0.00249 0.00271 D33 0.07626 0.00010 0.00000 -0.00668 -0.00639 0.06987 D34 -3.12928 0.00017 0.00000 0.00132 0.00086 -3.12841 D35 -3.05873 0.00000 0.00000 -0.01091 -0.01042 -3.06915 D36 0.01892 0.00006 0.00000 -0.00291 -0.00317 0.01575 D37 0.38261 0.00357 0.00000 0.13915 0.14025 0.52286 D38 -1.72685 0.00107 0.00000 0.09740 0.09785 -1.62901 D39 2.07111 0.00219 0.00000 0.10255 0.10239 2.17350 D40 -1.77215 0.00281 0.00000 0.11601 0.11723 -1.65493 D41 2.40157 0.00031 0.00000 0.07426 0.07482 2.47639 D42 -0.08366 0.00144 0.00000 0.07941 0.07937 -0.00429 D43 2.54702 0.00365 0.00000 0.13196 0.13311 2.68013 D44 0.43755 0.00114 0.00000 0.09021 0.09071 0.52826 D45 -2.04767 0.00227 0.00000 0.09536 0.09526 -1.95242 D46 -0.35803 -0.00339 0.00000 -0.13762 -0.13840 -0.49643 D47 1.56978 -0.00131 0.00000 -0.09198 -0.09300 1.47678 D48 -2.06897 -0.00360 0.00000 -0.15635 -0.15655 -2.22552 D49 1.84832 -0.00194 0.00000 -0.10404 -0.10466 1.74366 D50 -2.50706 0.00013 0.00000 -0.05840 -0.05926 -2.56631 D51 0.13738 -0.00216 0.00000 -0.12277 -0.12281 0.01457 D52 -2.53854 -0.00364 0.00000 -0.13697 -0.13607 -2.67461 D53 -0.61074 -0.00156 0.00000 -0.09133 -0.09067 -0.70140 D54 2.03370 -0.00386 0.00000 -0.15570 -0.15422 1.87948 Item Value Threshold Converged? Maximum Force 0.006510 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.480796 0.001800 NO RMS Displacement 0.112972 0.001200 NO Predicted change in Energy=-1.318967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792052 -0.691721 -0.294885 2 6 0 0.838964 0.768163 -0.279459 3 6 0 2.124213 1.395954 0.043486 4 6 0 3.250342 0.672677 0.281071 5 6 0 3.192709 -0.770661 0.296029 6 6 0 2.014277 -1.409065 0.061823 7 6 0 -0.356372 -1.435477 -0.463071 8 6 0 -0.253024 1.592491 -0.372841 9 1 0 2.150791 2.486461 0.049828 10 1 0 4.209757 1.152957 0.467391 11 1 0 4.110544 -1.321928 0.495616 12 1 0 1.958880 -2.498540 0.083274 13 1 0 -1.018404 -1.383551 -1.320342 14 1 0 -1.073527 1.545436 -1.071050 15 16 0 -1.971075 -0.048546 0.504880 16 8 0 -2.261555 -0.283132 1.875676 17 8 0 -2.890417 0.072921 -0.583978 18 1 0 -0.421090 -2.389274 0.060469 19 1 0 -0.216020 2.538807 0.163382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460719 0.000000 3 C 2.499507 1.466383 0.000000 4 C 2.869929 2.477510 1.359318 0.000000 5 C 2.473573 2.870415 2.428926 1.444565 0.000000 6 C 1.461389 2.497630 2.807233 2.430962 1.360557 7 C 1.378527 2.513677 3.798276 4.243400 3.689741 8 C 2.513143 1.371377 2.421406 3.680656 4.231424 9 H 3.473592 2.186748 1.090849 2.133612 3.428564 10 H 3.957854 3.473917 2.142018 1.088973 2.182672 11 H 3.469069 3.958846 3.396589 2.182756 1.089106 12 H 2.183824 3.472339 3.898205 3.429812 2.133815 13 H 2.192702 3.027066 4.411544 5.001479 4.552116 14 H 3.014579 2.210970 3.389701 4.613652 5.043211 15 S 2.947570 3.029608 4.367018 5.275741 5.218211 16 O 3.768660 3.919573 5.040953 5.816987 5.699295 17 O 3.772112 3.805835 5.224044 6.230324 6.204068 18 H 2.116525 3.416533 4.561448 4.785772 3.966729 19 H 3.415044 2.108146 2.607139 3.938522 4.752852 6 7 8 9 10 6 C 0.000000 7 C 2.428207 0.000000 8 C 3.786678 3.031075 0.000000 9 H 3.897936 4.683005 2.599261 0.000000 10 H 3.398320 5.330599 4.562411 2.488360 0.000000 11 H 2.142453 4.570045 5.318720 4.306181 2.477034 12 H 1.091093 2.605569 4.673018 4.988806 4.306672 13 H 3.332895 1.084388 3.215648 5.186344 6.079765 14 H 4.421200 3.125667 1.078395 3.540921 5.516696 15 S 4.234423 2.338327 2.532805 4.860361 6.296642 16 O 4.779176 3.229142 3.550773 5.520250 6.776688 17 O 5.164239 2.951486 3.051150 5.625003 7.258397 18 H 2.625228 1.089959 4.008798 5.512484 5.844462 19 H 4.535442 4.025801 1.088309 2.370111 4.647634 11 12 13 14 15 11 H 0.000000 12 H 2.486785 0.000000 13 H 5.441287 3.475278 0.000000 14 H 6.127871 5.184756 2.940094 0.000000 15 S 6.213507 4.650244 2.453824 2.414525 0.000000 16 O 6.602068 5.092427 3.601510 3.665824 1.420736 17 O 7.219735 5.529315 2.483541 2.388855 1.430229 18 H 4.675926 2.382586 1.809669 4.145836 2.842351 19 H 5.808167 5.487392 4.269678 1.801645 3.145033 16 17 18 19 16 O 0.000000 17 O 2.563618 0.000000 18 H 3.334385 3.546166 0.000000 19 H 3.883234 3.713696 4.933419 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727412 -0.655857 -0.452559 2 6 0 0.800980 0.797597 -0.327023 3 6 0 2.078545 1.370808 0.108332 4 6 0 3.176349 0.606704 0.350647 5 6 0 3.090750 -0.832215 0.256028 6 6 0 1.914835 -1.424892 -0.086133 7 6 0 -0.424097 -1.359062 -0.735170 8 6 0 -0.268615 1.651200 -0.416479 9 1 0 2.125328 2.457082 0.196503 10 1 0 4.133204 1.050187 0.621963 11 1 0 3.985899 -1.417300 0.462266 12 1 0 1.837800 -2.511499 -0.148059 13 1 0 -1.037787 -1.229902 -1.619816 14 1 0 -1.050973 1.673718 -1.158332 15 16 0 -2.062222 -0.009707 0.246440 16 8 0 -2.430656 -0.336609 1.579062 17 8 0 -2.918986 0.211486 -0.877208 18 1 0 -0.534981 -2.346660 -0.287548 19 1 0 -0.242751 2.554956 0.189304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1458006 0.6072328 0.5489398 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 331.5886926725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.000477 -0.006606 -0.007474 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223896874791E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-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 0.000711173 0.004247060 -0.001400941 2 6 0.000508753 -0.002668342 -0.001831083 3 6 0.004923655 -0.004538983 0.004975634 4 6 -0.006184184 0.003182476 -0.000892521 5 6 -0.006404376 -0.002898881 -0.001214737 6 6 0.005714225 0.003747232 0.005195808 7 6 -0.003259047 0.001585009 0.001361308 8 6 -0.001776319 -0.004068599 0.003381905 9 1 0.000007902 -0.000280245 -0.000337977 10 1 -0.000143749 -0.000132829 -0.000068428 11 1 -0.000164035 0.000145814 0.000052866 12 1 -0.000098088 0.000293368 0.000046773 13 1 -0.001494367 0.005471937 0.001696616 14 1 0.000593601 -0.003847424 -0.000984674 15 16 0.008089726 -0.000541619 -0.001849710 16 8 0.001966302 -0.000033783 0.000489878 17 8 -0.001832983 0.000000503 0.002171491 18 1 -0.000029413 -0.002649432 -0.005390508 19 1 -0.001128777 0.002986738 -0.005401701 ------------------------------------------------------------------- Cartesian Forces: Max 0.008089726 RMS 0.003046660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007604310 RMS 0.001910055 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 --- -0.06958 0.00057 0.00438 0.00707 0.01036 Eigenvalues --- 0.01124 0.01236 0.01473 0.01722 0.02150 Eigenvalues --- 0.02171 0.02622 0.02643 0.02759 0.02959 Eigenvalues --- 0.03286 0.03333 0.03537 0.03793 0.04325 Eigenvalues --- 0.04624 0.04821 0.05251 0.06034 0.08737 Eigenvalues --- 0.10258 0.10886 0.10915 0.11298 0.11797 Eigenvalues --- 0.14976 0.15217 0.16202 0.24122 0.25710 Eigenvalues --- 0.25798 0.26179 0.26541 0.27060 0.27097 Eigenvalues --- 0.27774 0.28119 0.38778 0.39256 0.47045 Eigenvalues --- 0.50208 0.51346 0.52320 0.53573 0.54221 Eigenvalues --- 0.68629 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.60358 -0.58150 -0.20645 -0.19143 0.18310 D12 D9 A28 A22 D53 1 0.17403 0.15837 0.14494 0.12135 0.08857 RFO step: Lambda0=9.528525574D-05 Lambda=-1.47056985D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14757442 RMS(Int)= 0.00945582 Iteration 2 RMS(Cart)= 0.01216788 RMS(Int)= 0.00236360 Iteration 3 RMS(Cart)= 0.00007226 RMS(Int)= 0.00236296 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00236296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76036 -0.00501 0.00000 -0.02344 -0.02547 2.73489 R2 2.76162 -0.00022 0.00000 0.02927 0.02874 2.79036 R3 2.60504 -0.00004 0.00000 -0.01358 -0.01514 2.58990 R4 2.77106 -0.00078 0.00000 0.02783 0.02748 2.79854 R5 2.59153 -0.00125 0.00000 -0.02138 -0.02104 2.57049 R6 2.56874 -0.00726 0.00000 -0.03965 -0.03905 2.52969 R7 2.06141 -0.00028 0.00000 0.00016 0.00016 2.06157 R8 2.72983 -0.00065 0.00000 0.02992 0.03089 2.76072 R9 2.05786 -0.00020 0.00000 0.00115 0.00115 2.05901 R10 2.57108 -0.00760 0.00000 -0.04025 -0.03986 2.53122 R11 2.05811 -0.00020 0.00000 0.00075 0.00075 2.05886 R12 2.06187 -0.00029 0.00000 0.00003 0.00003 2.06190 R13 2.04920 -0.00017 0.00000 0.00473 0.00473 2.05393 R14 4.41880 -0.00598 0.00000 -0.14704 -0.14564 4.27316 R15 2.05972 -0.00027 0.00000 0.00251 0.00251 2.06224 R16 2.03787 0.00035 0.00000 0.00615 0.00615 2.04402 R17 4.78631 -0.00432 0.00000 -0.07249 -0.07248 4.71383 R18 2.05661 -0.00010 0.00000 0.00074 0.00074 2.05735 R19 2.68480 0.00008 0.00000 0.00322 0.00322 2.68802 R20 2.70274 -0.00047 0.00000 0.00485 0.00485 2.70759 A1 2.05008 -0.00015 0.00000 0.00271 0.00419 2.05427 A2 2.17398 0.00019 0.00000 -0.01274 -0.02008 2.15390 A3 2.05069 -0.00011 0.00000 0.00855 0.01412 2.06481 A4 2.04694 -0.00041 0.00000 -0.00121 -0.00089 2.04604 A5 2.18274 -0.00015 0.00000 -0.01773 -0.02346 2.15928 A6 2.04380 0.00052 0.00000 0.01960 0.02481 2.06862 A7 2.13745 0.00005 0.00000 -0.00311 -0.00414 2.13331 A8 2.03826 -0.00009 0.00000 -0.01015 -0.00965 2.02861 A9 2.10682 0.00004 0.00000 0.01338 0.01389 2.12071 A10 2.09485 0.00038 0.00000 0.00462 0.00493 2.09978 A11 2.12365 -0.00014 0.00000 0.01006 0.00991 2.13356 A12 2.06467 -0.00024 0.00000 -0.01468 -0.01483 2.04984 A13 2.09624 0.00018 0.00000 0.00278 0.00286 2.09910 A14 2.06464 -0.00014 0.00000 -0.01405 -0.01410 2.05054 A15 2.12231 -0.00004 0.00000 0.01128 0.01123 2.13354 A16 2.13659 -0.00005 0.00000 -0.00427 -0.00562 2.13097 A17 2.04033 -0.00008 0.00000 -0.00933 -0.00873 2.03160 A18 2.10496 0.00014 0.00000 0.01432 0.01499 2.11994 A19 2.18857 0.00036 0.00000 0.01202 0.01043 2.19900 A20 1.77701 -0.00148 0.00000 -0.07583 -0.08337 1.69364 A21 2.05216 0.00004 0.00000 0.00477 0.00850 2.06066 A22 1.44775 -0.00037 0.00000 0.00947 0.01186 1.45961 A23 1.96642 -0.00011 0.00000 -0.01291 -0.01419 1.95223 A24 1.85376 0.00136 0.00000 0.06631 0.07040 1.92416 A25 2.24427 -0.00058 0.00000 -0.00147 0.00021 2.24448 A26 1.69821 -0.00142 0.00000 -0.08298 -0.09060 1.60761 A27 2.05110 0.00056 0.00000 0.02771 0.02870 2.07980 A28 1.24506 0.00138 0.00000 0.09925 0.09976 1.34482 A29 1.96364 -0.00020 0.00000 -0.03425 -0.03658 1.92706 A30 1.99951 0.00092 0.00000 0.02338 0.03014 2.02964 A31 1.34123 0.00018 0.00000 0.00670 -0.00216 1.33907 A32 2.02935 0.00118 0.00000 0.04534 0.04917 2.07852 A33 1.75087 -0.00082 0.00000 -0.01941 -0.01961 1.73126 A34 2.18956 0.00062 0.00000 0.01744 0.01814 2.20770 A35 1.68823 -0.00051 0.00000 -0.01032 -0.00876 1.67947 A36 2.23592 -0.00052 0.00000 -0.02830 -0.02944 2.20648 D1 0.03961 -0.00012 0.00000 -0.00335 -0.00395 0.03566 D2 -2.94792 0.00013 0.00000 -0.01033 -0.00990 -2.95782 D3 3.03814 -0.00069 0.00000 -0.01506 -0.01675 3.02140 D4 0.05062 -0.00044 0.00000 -0.02204 -0.02270 0.02792 D5 -0.09312 0.00012 0.00000 0.01462 0.01442 -0.07869 D6 3.10319 -0.00014 0.00000 -0.00093 -0.00135 3.10184 D7 -3.10196 0.00062 0.00000 0.02724 0.02938 -3.07258 D8 0.09434 0.00036 0.00000 0.01169 0.01361 0.10795 D9 1.02501 -0.00382 0.00000 -0.20175 -0.20219 0.82282 D10 -0.54060 -0.00238 0.00000 -0.16219 -0.15886 -0.69946 D11 -2.55709 -0.00306 0.00000 -0.19434 -0.19227 -2.74937 D12 -2.25968 -0.00438 0.00000 -0.21390 -0.21583 -2.47551 D13 2.45789 -0.00295 0.00000 -0.17434 -0.17250 2.28539 D14 0.44140 -0.00362 0.00000 -0.20650 -0.20591 0.23549 D15 0.03567 0.00001 0.00000 -0.01079 -0.00974 0.02593 D16 3.13854 -0.00007 0.00000 -0.00690 -0.00619 3.13235 D17 3.03568 -0.00027 0.00000 -0.00759 -0.00832 3.02736 D18 -0.14463 -0.00035 0.00000 -0.00370 -0.00477 -0.14941 D19 -0.82707 0.00177 0.00000 0.10318 0.10313 -0.72393 D20 0.42799 0.00248 0.00000 0.16477 0.15845 0.58644 D21 2.56840 0.00289 0.00000 0.14879 0.14521 2.71361 D22 2.46834 0.00209 0.00000 0.09786 0.09922 2.56757 D23 -2.55978 0.00281 0.00000 0.15945 0.15454 -2.40525 D24 -0.41937 0.00321 0.00000 0.14348 0.14130 -0.27808 D25 -0.06219 0.00004 0.00000 0.01389 0.01329 -0.04889 D26 3.08363 -0.00003 0.00000 0.01180 0.01144 3.09507 D27 3.11961 0.00013 0.00000 0.01037 0.01009 3.12970 D28 -0.01776 0.00006 0.00000 0.00829 0.00824 -0.00952 D29 0.00928 -0.00006 0.00000 -0.00265 -0.00290 0.00639 D30 -3.13480 0.00004 0.00000 0.00247 0.00276 -3.13204 D31 -3.13639 0.00000 0.00000 -0.00058 -0.00107 -3.13746 D32 0.00271 0.00011 0.00000 0.00454 0.00459 0.00730 D33 0.06987 -0.00003 0.00000 -0.01201 -0.01142 0.05845 D34 -3.12841 0.00023 0.00000 0.00335 0.00438 -3.12403 D35 -3.06915 -0.00014 0.00000 -0.01726 -0.01732 -3.08647 D36 0.01575 0.00012 0.00000 -0.00190 -0.00152 0.01423 D37 0.52286 0.00241 0.00000 0.17595 0.17516 0.69802 D38 -1.62901 0.00159 0.00000 0.15154 0.15220 -1.47681 D39 2.17350 0.00209 0.00000 0.17059 0.17008 2.34358 D40 -1.65493 0.00209 0.00000 0.16167 0.16090 -1.49403 D41 2.47639 0.00127 0.00000 0.13726 0.13794 2.61433 D42 -0.00429 0.00177 0.00000 0.15631 0.15582 0.15153 D43 2.68013 0.00232 0.00000 0.17380 0.17205 2.85219 D44 0.52826 0.00151 0.00000 0.14939 0.14910 0.67736 D45 -1.95242 0.00201 0.00000 0.16844 0.16698 -1.78544 D46 -0.49643 -0.00284 0.00000 -0.18687 -0.18801 -0.68444 D47 1.47678 -0.00123 0.00000 -0.12580 -0.12723 1.34955 D48 -2.22552 -0.00212 0.00000 -0.16967 -0.16957 -2.39508 D49 1.74366 -0.00313 0.00000 -0.17141 -0.17303 1.57063 D50 -2.56631 -0.00152 0.00000 -0.11033 -0.11225 -2.67856 D51 0.01457 -0.00241 0.00000 -0.15421 -0.15459 -0.14001 D52 -2.67461 -0.00303 0.00000 -0.17755 -0.17753 -2.85214 D53 -0.70140 -0.00142 0.00000 -0.11647 -0.11675 -0.81815 D54 1.87948 -0.00231 0.00000 -0.16035 -0.15909 1.72040 Item Value Threshold Converged? Maximum Force 0.007604 0.000450 NO RMS Force 0.001910 0.000300 NO Maximum Displacement 0.761862 0.001800 NO RMS Displacement 0.151889 0.001200 NO Predicted change in Energy=-1.362266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771228 -0.677765 -0.361251 2 6 0 0.821479 0.768474 -0.341956 3 6 0 2.099411 1.396727 0.064648 4 6 0 3.182813 0.674567 0.375641 5 6 0 3.119230 -0.784947 0.381496 6 6 0 1.977915 -1.412313 0.068493 7 6 0 -0.378400 -1.390008 -0.583466 8 6 0 -0.268769 1.564206 -0.510587 9 1 0 2.121917 2.487429 0.064834 10 1 0 4.135145 1.136815 0.633665 11 1 0 4.025492 -1.326694 0.650225 12 1 0 1.904066 -2.500832 0.082361 13 1 0 -1.100494 -1.206686 -1.374859 14 1 0 -1.086202 1.449622 -1.209617 15 16 0 -1.758016 -0.076525 0.635024 16 8 0 -1.858395 -0.292326 2.037411 17 8 0 -2.847514 0.030721 -0.289315 18 1 0 -0.422167 -2.419499 -0.224097 19 1 0 -0.257696 2.573005 -0.101348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447241 0.000000 3 C 2.499796 1.480925 0.000000 4 C 2.861391 2.469750 1.338653 0.000000 5 C 2.465010 2.866384 2.429017 1.460911 0.000000 6 C 1.476595 2.502328 2.811669 2.429236 1.339462 7 C 1.370516 2.481347 3.784903 4.226653 3.678405 8 C 2.475950 1.360245 2.442790 3.672912 4.218159 9 H 3.467616 2.193495 1.090934 2.123339 3.435600 10 H 3.949493 3.473887 2.129682 1.089580 2.188343 11 H 3.469067 3.954726 3.386696 2.188733 1.089503 12 H 2.191731 3.469928 3.902491 3.435749 2.123762 13 H 2.193286 2.943149 4.369134 4.995006 4.590067 14 H 2.948821 2.203644 3.431426 4.619334 5.021015 15 S 2.784085 2.884841 4.168399 5.004320 4.934943 16 O 3.580092 3.737433 4.733806 5.395382 5.268916 17 O 3.688146 3.742801 5.144252 6.100946 6.059482 18 H 2.115807 3.423991 4.583155 4.788404 3.947150 19 H 3.419611 2.116328 2.639534 3.958370 4.786712 6 7 8 9 10 6 C 0.000000 7 C 2.444947 0.000000 8 C 3.773935 2.957146 0.000000 9 H 3.902401 4.659012 2.626563 0.000000 10 H 3.386904 5.313975 4.570168 2.490143 0.000000 11 H 2.130332 4.573868 5.305231 4.302768 2.466004 12 H 1.091109 2.624292 4.647293 4.993046 4.302804 13 H 3.406193 1.086890 3.019366 5.109123 6.077671 14 H 4.383269 2.992749 1.081651 3.604622 5.545990 15 S 4.007800 2.261259 2.494450 4.685388 6.016772 16 O 4.455141 3.203792 3.530710 5.240322 6.319452 17 O 5.049270 2.863829 3.008398 5.554825 7.129716 18 H 2.619241 1.091289 3.996938 5.534779 5.843990 19 H 4.572697 3.994055 1.088703 2.386944 4.679737 11 12 13 14 15 11 H 0.000000 12 H 2.490284 0.000000 13 H 5.512813 3.581297 0.000000 14 H 6.107075 5.120254 2.661481 0.000000 15 S 5.917104 4.426460 2.397755 2.486596 0.000000 16 O 6.133053 4.780778 3.613039 3.764818 1.422440 17 O 7.068488 5.396704 2.400346 2.441814 1.432797 18 H 4.662653 2.347742 1.804244 4.047504 2.830566 19 H 5.841080 5.518223 4.076543 1.782322 3.132605 16 17 18 19 16 O 0.000000 17 O 2.548797 0.000000 18 H 3.420824 3.448208 0.000000 19 H 3.917479 3.633964 4.996720 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659182 -0.611319 -0.580643 2 6 0 0.744278 0.823040 -0.407790 3 6 0 2.008180 1.365604 0.141131 4 6 0 3.050460 0.581462 0.442400 5 6 0 2.950086 -0.868246 0.292295 6 6 0 1.816358 -1.423830 -0.155081 7 6 0 -0.490910 -1.260315 -0.947260 8 6 0 -0.312311 1.665988 -0.560520 9 1 0 2.057943 2.449303 0.256269 10 1 0 3.995134 0.984489 0.806196 11 1 0 3.822950 -1.463078 0.559316 12 1 0 1.714514 -2.505170 -0.259253 13 1 0 -1.154814 -0.974224 -1.758872 14 1 0 -1.084831 1.649458 -1.317428 15 16 0 -1.914012 -0.035300 0.312666 16 8 0 -2.111379 -0.390116 1.675929 17 8 0 -2.937616 0.200390 -0.661805 18 1 0 -0.583891 -2.319256 -0.700462 19 1 0 -0.302790 2.626779 -0.048599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0601329 0.6538122 0.5968394 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 334.6801518674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.015129 -0.012534 -0.000281 Ang= -2.25 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) = 0.126693921494E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-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 0.014585896 -0.005783635 0.001095088 2 6 0.015298322 0.002568390 0.002016165 3 6 -0.018479631 0.004835112 -0.003245216 4 6 0.011115237 -0.014087452 0.003290660 5 6 0.012181568 0.013088933 0.003678315 6 6 -0.017954791 -0.002905094 -0.004077227 7 6 -0.004779368 -0.004871552 0.000991940 8 6 -0.008574511 0.005225330 0.001995012 9 1 -0.000370751 -0.000035638 -0.000080239 10 1 0.000130001 -0.000202443 0.000120707 11 1 0.000141604 0.000194828 0.000219884 12 1 -0.000260922 0.000066761 -0.000161077 13 1 0.001046909 0.002232079 -0.001586538 14 1 -0.000022291 -0.005065352 0.000231147 15 16 -0.003266645 0.004121148 -0.001078909 16 8 0.003766225 -0.000298127 0.001062452 17 8 -0.002351210 0.000563922 0.001614298 18 1 -0.001779183 -0.000753362 -0.003324446 19 1 -0.000426460 0.001106151 -0.002762017 ------------------------------------------------------------------- Cartesian Forces: Max 0.018479631 RMS 0.006133891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014234035 RMS 0.002768193 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 --- -0.06901 0.00037 0.00428 0.00888 0.01069 Eigenvalues --- 0.01120 0.01236 0.01564 0.01719 0.02158 Eigenvalues --- 0.02180 0.02621 0.02642 0.02756 0.02960 Eigenvalues --- 0.03238 0.03339 0.03544 0.03800 0.04307 Eigenvalues --- 0.04629 0.04797 0.05271 0.06019 0.09002 Eigenvalues --- 0.10243 0.10453 0.10904 0.11311 0.11617 Eigenvalues --- 0.14975 0.15215 0.16186 0.24706 0.25708 Eigenvalues --- 0.25795 0.26173 0.26613 0.27050 0.27072 Eigenvalues --- 0.27787 0.28120 0.38290 0.39284 0.46723 Eigenvalues --- 0.50208 0.51347 0.52182 0.53578 0.54227 Eigenvalues --- 0.68627 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.60061 -0.58276 -0.20522 -0.19436 0.18604 D12 D9 A28 A22 D53 1 0.17158 0.15937 0.14104 0.11349 0.08875 RFO step: Lambda0=2.445698741D-05 Lambda=-1.15917327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.10168767 RMS(Int)= 0.00437936 Iteration 2 RMS(Cart)= 0.00529635 RMS(Int)= 0.00136458 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00136457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73489 0.00361 0.00000 0.02901 0.02880 2.76369 R2 2.79036 -0.00693 0.00000 -0.04931 -0.04924 2.74112 R3 2.58990 0.00798 0.00000 0.02023 0.02152 2.61142 R4 2.79854 -0.00746 0.00000 -0.05003 -0.05028 2.74826 R5 2.57049 0.00880 0.00000 0.03305 0.03180 2.60229 R6 2.52969 0.01412 0.00000 0.05081 0.05071 2.58040 R7 2.06157 -0.00004 0.00000 -0.00182 -0.00182 2.05975 R8 2.76072 -0.00682 0.00000 -0.03949 -0.03931 2.72141 R9 2.05901 0.00006 0.00000 -0.00084 -0.00084 2.05817 R10 2.53122 0.01423 0.00000 0.05066 0.05094 2.58216 R11 2.05886 0.00008 0.00000 -0.00083 -0.00083 2.05804 R12 2.06190 -0.00005 0.00000 -0.00210 -0.00210 2.05980 R13 2.05393 0.00084 0.00000 0.00033 0.00033 2.05426 R14 4.27316 0.00398 0.00000 0.13056 0.12908 4.40224 R15 2.06224 -0.00031 0.00000 -0.00936 -0.00936 2.05288 R16 2.04402 0.00040 0.00000 0.00464 0.00464 2.04866 R17 4.71383 -0.00241 0.00000 -0.19245 -0.19100 4.52283 R18 2.05735 -0.00002 0.00000 -0.00290 -0.00290 2.05445 R19 2.68802 0.00083 0.00000 0.00250 0.00250 2.69052 R20 2.70759 0.00079 0.00000 0.00151 0.00151 2.70910 A1 2.05427 0.00096 0.00000 0.00714 0.00637 2.06065 A2 2.15390 -0.00243 0.00000 -0.04801 -0.04846 2.10544 A3 2.06481 0.00137 0.00000 0.03975 0.04093 2.10574 A4 2.04604 0.00171 0.00000 0.00707 0.00833 2.05437 A5 2.15928 -0.00139 0.00000 -0.02938 -0.03211 2.12718 A6 2.06862 -0.00043 0.00000 0.02204 0.02335 2.09197 A7 2.13331 -0.00051 0.00000 -0.00807 -0.00868 2.12463 A8 2.02861 -0.00014 0.00000 0.01867 0.01894 2.04755 A9 2.12071 0.00066 0.00000 -0.01026 -0.00996 2.11076 A10 2.09978 -0.00093 0.00000 0.00170 0.00147 2.10125 A11 2.13356 0.00072 0.00000 -0.01457 -0.01446 2.11910 A12 2.04984 0.00021 0.00000 0.01286 0.01297 2.06281 A13 2.09910 -0.00085 0.00000 0.00131 0.00148 2.10059 A14 2.05054 0.00015 0.00000 0.01294 0.01285 2.06339 A15 2.13354 0.00070 0.00000 -0.01426 -0.01434 2.11919 A16 2.13097 -0.00039 0.00000 -0.00787 -0.00791 2.12306 A17 2.03160 -0.00012 0.00000 0.01699 0.01697 2.04857 A18 2.11994 0.00051 0.00000 -0.00865 -0.00869 2.11125 A19 2.19900 -0.00017 0.00000 -0.00477 -0.00442 2.19458 A20 1.69364 0.00009 0.00000 -0.06108 -0.06218 1.63147 A21 2.06066 -0.00001 0.00000 0.01952 0.01886 2.07952 A22 1.45961 0.00031 0.00000 0.01774 0.01512 1.47473 A23 1.95223 -0.00020 0.00000 -0.00230 -0.00235 1.94988 A24 1.92416 0.00053 0.00000 0.01585 0.01955 1.94371 A25 2.24448 -0.00042 0.00000 -0.02436 -0.02588 2.21860 A26 1.60761 0.00125 0.00000 0.00428 0.00020 1.60781 A27 2.07980 -0.00074 0.00000 -0.00363 -0.00227 2.07753 A28 1.34482 -0.00169 0.00000 0.04138 0.04486 1.38968 A29 1.92706 0.00119 0.00000 0.01899 0.01874 1.94580 A30 2.02964 0.00020 0.00000 -0.02078 -0.02014 2.00950 A31 1.33907 0.00114 0.00000 -0.01545 -0.02019 1.31888 A32 2.07852 -0.00074 0.00000 0.00708 0.00787 2.08639 A33 1.73126 0.00052 0.00000 0.03262 0.03333 1.76459 A34 2.20770 -0.00029 0.00000 -0.02889 -0.02671 2.18099 A35 1.67947 -0.00040 0.00000 0.02705 0.02707 1.70654 A36 2.20648 0.00022 0.00000 -0.01363 -0.01481 2.19168 D1 0.03566 0.00020 0.00000 -0.00267 -0.00142 0.03424 D2 -2.95782 0.00110 0.00000 -0.00258 -0.00026 -2.95808 D3 3.02140 -0.00043 0.00000 -0.00731 -0.00590 3.01549 D4 0.02792 0.00047 0.00000 -0.00722 -0.00474 0.02318 D5 -0.07869 -0.00013 0.00000 0.01620 0.01508 -0.06361 D6 3.10184 -0.00032 0.00000 0.00280 0.00221 3.10405 D7 -3.07258 0.00081 0.00000 0.02849 0.02774 -3.04484 D8 0.10795 0.00063 0.00000 0.01509 0.01487 0.12282 D9 0.82282 0.00042 0.00000 -0.08165 -0.08044 0.74238 D10 -0.69946 -0.00001 0.00000 -0.05916 -0.05421 -0.75367 D11 -2.74937 -0.00071 0.00000 -0.04581 -0.04388 -2.79325 D12 -2.47551 -0.00025 0.00000 -0.08911 -0.08820 -2.56371 D13 2.28539 -0.00068 0.00000 -0.06662 -0.06197 2.22343 D14 0.23549 -0.00137 0.00000 -0.05327 -0.05164 0.18385 D15 0.02593 -0.00001 0.00000 -0.01011 -0.01077 0.01516 D16 3.13235 0.00027 0.00000 0.00065 0.00071 3.13306 D17 3.02736 -0.00095 0.00000 -0.01466 -0.01675 3.01061 D18 -0.14941 -0.00068 0.00000 -0.00390 -0.00527 -0.15468 D19 -0.72393 0.00153 0.00000 0.05147 0.05227 -0.67167 D20 0.58644 0.00044 0.00000 0.11266 0.11335 0.69979 D21 2.71361 0.00123 0.00000 0.08901 0.08833 2.80194 D22 2.56757 0.00227 0.00000 0.05283 0.05478 2.62234 D23 -2.40525 0.00118 0.00000 0.11401 0.11586 -2.28939 D24 -0.27808 0.00198 0.00000 0.09037 0.09084 -0.18723 D25 -0.04889 -0.00007 0.00000 0.01122 0.01091 -0.03798 D26 3.09507 0.00017 0.00000 0.01498 0.01516 3.11023 D27 3.12970 -0.00034 0.00000 -0.00068 -0.00155 3.12815 D28 -0.00952 -0.00010 0.00000 0.00309 0.00270 -0.00682 D29 0.00639 0.00015 0.00000 0.00229 0.00280 0.00918 D30 -3.13204 0.00022 0.00000 0.00452 0.00487 -3.12716 D31 -3.13746 -0.00008 0.00000 -0.00133 -0.00136 -3.13882 D32 0.00730 0.00000 0.00000 0.00090 0.00072 0.00802 D33 0.05845 -0.00006 0.00000 -0.01611 -0.01585 0.04260 D34 -3.12403 0.00012 0.00000 -0.00147 -0.00195 -3.12599 D35 -3.08647 -0.00014 0.00000 -0.01839 -0.01794 -3.10441 D36 0.01423 0.00004 0.00000 -0.00376 -0.00405 0.01019 D37 0.69802 0.00194 0.00000 0.10993 0.11102 0.80904 D38 -1.47681 0.00176 0.00000 0.15035 0.15143 -1.32538 D39 2.34358 0.00157 0.00000 0.12844 0.12828 2.47186 D40 -1.49403 0.00209 0.00000 0.11048 0.11103 -1.38300 D41 2.61433 0.00192 0.00000 0.15090 0.15144 2.76577 D42 0.15153 0.00173 0.00000 0.12899 0.12829 0.27982 D43 2.85219 0.00218 0.00000 0.10634 0.10731 2.95950 D44 0.67736 0.00201 0.00000 0.14675 0.14772 0.82508 D45 -1.78544 0.00182 0.00000 0.12485 0.12457 -1.66087 D46 -0.68444 -0.00135 0.00000 -0.11085 -0.11047 -0.79491 D47 1.34955 -0.00150 0.00000 -0.11601 -0.11667 1.23289 D48 -2.39508 -0.00207 0.00000 -0.13724 -0.13694 -2.53202 D49 1.57063 -0.00189 0.00000 -0.14302 -0.14233 1.42830 D50 -2.67856 -0.00204 0.00000 -0.14818 -0.14853 -2.82709 D51 -0.14001 -0.00260 0.00000 -0.16940 -0.16880 -0.30881 D52 -2.85214 -0.00133 0.00000 -0.10134 -0.10052 -2.95267 D53 -0.81815 -0.00148 0.00000 -0.10650 -0.10672 -0.92487 D54 1.72040 -0.00204 0.00000 -0.12773 -0.12699 1.59341 Item Value Threshold Converged? Maximum Force 0.014234 0.000450 NO RMS Force 0.002768 0.000300 NO Maximum Displacement 0.509827 0.001800 NO RMS Displacement 0.102501 0.001200 NO Predicted change in Energy=-8.293658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796461 -0.713551 -0.406781 2 6 0 0.824885 0.748125 -0.367388 3 6 0 2.050212 1.388703 0.083466 4 6 0 3.149565 0.663082 0.443260 5 6 0 3.108906 -0.776389 0.429541 6 6 0 1.972772 -1.431473 0.045923 7 6 0 -0.378118 -1.387825 -0.681328 8 6 0 -0.308184 1.503346 -0.572621 9 1 0 2.067187 2.478374 0.102552 10 1 0 4.074034 1.148764 0.752601 11 1 0 4.001493 -1.319788 0.736247 12 1 0 1.926273 -2.520481 0.045623 13 1 0 -1.101840 -1.117113 -1.445958 14 1 0 -1.104505 1.308672 -1.282029 15 16 0 -1.656200 -0.012404 0.697660 16 8 0 -1.588606 -0.176912 2.110271 17 8 0 -2.860128 0.107484 -0.071351 18 1 0 -0.468925 -2.431335 -0.393285 19 1 0 -0.324238 2.534689 -0.229098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462483 0.000000 3 C 2.496339 1.454317 0.000000 4 C 2.855659 2.463437 1.365487 0.000000 5 C 2.459834 2.859369 2.434795 1.440111 0.000000 6 C 1.450538 2.497823 2.821489 2.435134 1.366418 7 C 1.381904 2.471448 3.767069 4.232667 3.710421 8 C 2.482413 1.377071 2.450638 3.700552 4.228241 9 H 3.473119 2.181266 1.089970 2.140773 3.433013 10 H 3.943966 3.460037 2.145034 1.089138 2.177625 11 H 3.456338 3.947799 3.401404 2.177935 1.089066 12 H 2.178564 3.473819 3.911332 3.433604 2.141932 13 H 2.201431 2.890449 4.307399 4.981233 4.622117 14 H 2.910175 2.207561 3.438492 4.635787 5.002978 15 S 2.779738 2.805087 4.009716 4.859668 4.833404 16 O 3.508857 3.580423 4.449729 5.092621 5.025022 17 O 3.762613 3.751983 5.077098 6.057220 6.054873 18 H 2.133580 3.432722 4.600656 4.834117 4.027004 19 H 3.440727 2.128712 2.654994 4.002785 4.814927 6 7 8 9 10 6 C 0.000000 7 C 2.461196 0.000000 8 C 3.768092 2.894059 0.000000 9 H 3.911397 4.641280 2.654982 0.000000 10 H 3.401811 5.320911 4.591925 2.493564 0.000000 11 H 2.145864 4.603819 5.315688 4.309193 2.469672 12 H 1.090000 2.668630 4.643943 5.001165 4.309994 13 H 3.431876 1.087067 2.873919 5.036680 6.062799 14 H 4.329144 2.856497 1.084106 3.653068 5.566198 15 S 3.950691 2.329567 2.393378 4.519042 5.846957 16 O 4.303357 3.274846 3.414771 4.944321 5.972117 17 O 5.073368 2.961147 2.951630 5.470813 7.060153 18 H 2.674792 1.086337 3.942044 5.548240 5.896493 19 H 4.591550 3.948864 1.087168 2.414970 4.714798 11 12 13 14 15 11 H 0.000000 12 H 2.495028 0.000000 13 H 5.554017 3.655643 0.000000 14 H 6.087156 5.060701 2.431319 0.000000 15 S 5.806913 4.421506 2.474428 2.443108 0.000000 16 O 5.868844 4.702070 3.710483 3.734838 1.423763 17 O 7.054868 5.461640 2.545734 2.447612 1.433594 18 H 4.742997 2.436711 1.798855 3.896342 2.907062 19 H 5.873742 5.540308 3.926967 1.794603 3.020047 16 17 18 19 16 O 0.000000 17 O 2.541087 0.000000 18 H 3.550198 3.502441 0.000000 19 H 3.797901 3.513822 4.970843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679117 -0.672370 -0.618880 2 6 0 0.698968 0.785434 -0.503684 3 6 0 1.887533 1.402819 0.063050 4 6 0 2.962138 0.660335 0.461166 5 6 0 2.928212 -0.776601 0.371823 6 6 0 1.824020 -1.411848 -0.122461 7 6 0 -0.470918 -1.332336 -1.008139 8 6 0 -0.420108 1.549619 -0.748656 9 1 0 1.898841 2.490124 0.138392 10 1 0 3.860999 1.130080 0.858169 11 1 0 3.799514 -1.334490 0.711905 12 1 0 1.781953 -2.499457 -0.181103 13 1 0 -1.140922 -1.023466 -1.806518 14 1 0 -1.164530 1.390869 -1.520615 15 16 0 -1.846994 -0.029228 0.346561 16 8 0 -1.876898 -0.265200 1.750315 17 8 0 -2.995144 0.129032 -0.497179 18 1 0 -0.577365 -2.389160 -0.780281 19 1 0 -0.464024 2.562188 -0.355324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0167057 0.6733079 0.6233068 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 335.7176752212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 0.030987 -0.009339 -0.010559 Ang= 3.90 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) = 0.745150824656E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004938633 0.006145150 -0.003215218 2 6 -0.000688391 -0.004529747 -0.003389991 3 6 0.009302754 -0.004891436 0.004491964 4 6 -0.008342285 0.006935087 -0.002510536 5 6 -0.009110931 -0.006606688 -0.002779162 6 6 0.010121373 0.003863662 0.004434806 7 6 0.001274485 0.002443417 0.005578603 8 6 0.000678735 -0.003052237 0.005551480 9 1 0.000203847 -0.000186156 -0.000054214 10 1 -0.000165480 0.000126534 -0.000139259 11 1 -0.000203842 -0.000131023 -0.000103436 12 1 0.000280690 0.000132607 -0.000156009 13 1 0.001555420 0.002345135 0.000863036 14 1 0.001904781 -0.001923348 -0.001322177 15 16 -0.004082669 0.000253044 -0.005479100 16 8 0.004706158 0.000111994 0.000137052 17 8 -0.000151809 -0.000579568 0.001418568 18 1 -0.000937453 -0.000677315 -0.001798845 19 1 -0.001406752 0.000220885 -0.001527560 ------------------------------------------------------------------- Cartesian Forces: Max 0.010121373 RMS 0.003766546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010838539 RMS 0.001825854 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 --- -0.06870 0.00054 0.00427 0.00876 0.01100 Eigenvalues --- 0.01134 0.01238 0.01603 0.01712 0.02159 Eigenvalues --- 0.02240 0.02630 0.02644 0.02760 0.02960 Eigenvalues --- 0.03225 0.03342 0.03539 0.03804 0.04330 Eigenvalues --- 0.04633 0.04780 0.05242 0.06042 0.09216 Eigenvalues --- 0.10137 0.10385 0.10904 0.11337 0.11573 Eigenvalues --- 0.14968 0.15224 0.16158 0.25504 0.25724 Eigenvalues --- 0.25804 0.26167 0.26826 0.27054 0.27073 Eigenvalues --- 0.27841 0.28120 0.37869 0.39452 0.46586 Eigenvalues --- 0.50209 0.51348 0.52101 0.53588 0.54231 Eigenvalues --- 0.69004 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.60681 0.57685 0.20410 0.19493 -0.18327 D12 D9 A28 A22 D53 1 -0.17010 -0.16007 -0.14163 -0.10853 -0.08448 RFO step: Lambda0=2.911733878D-05 Lambda=-6.74047108D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.11649741 RMS(Int)= 0.01236428 Iteration 2 RMS(Cart)= 0.01294703 RMS(Int)= 0.00148238 Iteration 3 RMS(Cart)= 0.00018740 RMS(Int)= 0.00147018 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00147018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76369 -0.00632 0.00000 -0.04424 -0.04558 2.71811 R2 2.74112 0.00184 0.00000 0.03339 0.03325 2.77437 R3 2.61142 -0.00339 0.00000 -0.01011 -0.00958 2.60184 R4 2.74826 0.00139 0.00000 0.02505 0.02475 2.77301 R5 2.60229 -0.00184 0.00000 -0.00304 -0.00446 2.59783 R6 2.58040 -0.01040 0.00000 -0.05142 -0.05126 2.52913 R7 2.05975 -0.00018 0.00000 -0.00023 -0.00023 2.05952 R8 2.72141 0.00183 0.00000 0.03304 0.03351 2.75493 R9 2.05817 -0.00012 0.00000 0.00156 0.00156 2.05973 R10 2.58216 -0.01084 0.00000 -0.05280 -0.05247 2.52968 R11 2.05804 -0.00013 0.00000 0.00178 0.00178 2.05981 R12 2.05980 -0.00014 0.00000 0.00017 0.00017 2.05997 R13 2.05426 -0.00106 0.00000 -0.00256 -0.00256 2.05170 R14 4.40224 -0.00366 0.00000 0.03739 0.03734 4.43958 R15 2.05288 0.00025 0.00000 -0.00394 -0.00394 2.04894 R16 2.04866 -0.00019 0.00000 0.00752 0.00752 2.05618 R17 4.52283 -0.00236 0.00000 -0.10060 -0.09949 4.42334 R18 2.05445 -0.00025 0.00000 -0.00575 -0.00575 2.04870 R19 2.69052 0.00035 0.00000 0.00142 0.00142 2.69194 R20 2.70910 -0.00068 0.00000 -0.00514 -0.00514 2.70396 A1 2.06065 -0.00055 0.00000 -0.00146 -0.00185 2.05880 A2 2.10544 0.00129 0.00000 -0.00558 -0.00758 2.09786 A3 2.10574 -0.00080 0.00000 0.00412 0.00635 2.11209 A4 2.05437 -0.00026 0.00000 0.00980 0.01080 2.06517 A5 2.12718 -0.00096 0.00000 -0.03905 -0.04270 2.08447 A6 2.09197 0.00116 0.00000 0.02775 0.03030 2.12227 A7 2.12463 -0.00013 0.00000 -0.00996 -0.01071 2.11392 A8 2.04755 0.00024 0.00000 -0.00859 -0.00822 2.03933 A9 2.11076 -0.00012 0.00000 0.01860 0.01899 2.12974 A10 2.10125 0.00045 0.00000 0.00412 0.00409 2.10534 A11 2.11910 -0.00043 0.00000 0.01073 0.01074 2.12984 A12 2.06281 -0.00001 0.00000 -0.01483 -0.01482 2.04799 A13 2.10059 0.00051 0.00000 0.00574 0.00591 2.10650 A14 2.06339 -0.00002 0.00000 -0.01580 -0.01589 2.04750 A15 2.11919 -0.00049 0.00000 0.01005 0.00997 2.12916 A16 2.12306 -0.00001 0.00000 -0.00666 -0.00715 2.11592 A17 2.04857 0.00021 0.00000 -0.00956 -0.00935 2.03922 A18 2.11125 -0.00020 0.00000 0.01651 0.01671 2.12796 A19 2.19458 -0.00086 0.00000 -0.03392 -0.03469 2.15989 A20 1.63147 0.00073 0.00000 -0.04807 -0.04847 1.58300 A21 2.07952 0.00029 0.00000 0.03674 0.03677 2.11629 A22 1.47473 -0.00075 0.00000 -0.00408 -0.00604 1.46869 A23 1.94988 0.00044 0.00000 0.00954 0.00969 1.95956 A24 1.94371 0.00009 0.00000 0.01309 0.01462 1.95832 A25 2.21860 -0.00104 0.00000 -0.04947 -0.05103 2.16757 A26 1.60781 0.00076 0.00000 -0.01916 -0.02168 1.58613 A27 2.07753 0.00047 0.00000 0.03652 0.03720 2.11472 A28 1.38968 0.00018 0.00000 0.07923 0.08259 1.47226 A29 1.94580 0.00029 0.00000 0.00201 0.00261 1.94841 A30 2.00950 -0.00049 0.00000 -0.04206 -0.04105 1.96846 A31 1.31888 -0.00131 0.00000 -0.03132 -0.03589 1.28299 A32 2.08639 -0.00049 0.00000 -0.04061 -0.04881 2.03758 A33 1.76459 0.00057 0.00000 0.06919 0.07043 1.83502 A34 2.18099 -0.00150 0.00000 -0.12788 -0.13004 2.05095 A35 1.70654 0.00144 0.00000 0.12726 0.12785 1.83440 A36 2.19168 0.00072 0.00000 0.00964 0.01281 2.20449 D1 0.03424 -0.00034 0.00000 -0.03085 -0.03026 0.00398 D2 -2.95808 0.00001 0.00000 -0.02198 -0.02138 -2.97946 D3 3.01549 -0.00084 0.00000 -0.05092 -0.04984 2.96565 D4 0.02318 -0.00048 0.00000 -0.04205 -0.04097 -0.01779 D5 -0.06361 0.00021 0.00000 0.03306 0.03245 -0.03116 D6 3.10405 0.00014 0.00000 0.02027 0.02011 3.12416 D7 -3.04484 0.00051 0.00000 0.05406 0.05354 -2.99130 D8 0.12282 0.00044 0.00000 0.04127 0.04121 0.16403 D9 0.74238 -0.00035 0.00000 -0.07270 -0.07192 0.67046 D10 -0.75367 0.00006 0.00000 -0.03296 -0.03197 -0.78564 D11 -2.79325 -0.00063 0.00000 -0.02999 -0.02939 -2.82264 D12 -2.56371 -0.00083 0.00000 -0.09384 -0.09292 -2.65662 D13 2.22343 -0.00042 0.00000 -0.05410 -0.05297 2.17046 D14 0.18385 -0.00111 0.00000 -0.05112 -0.05038 0.13347 D15 0.01516 0.00023 0.00000 0.01102 0.01082 0.02598 D16 3.13306 0.00015 0.00000 0.01372 0.01385 -3.13627 D17 3.01061 -0.00030 0.00000 -0.00358 -0.00478 3.00583 D18 -0.15468 -0.00038 0.00000 -0.00089 -0.00175 -0.15642 D19 -0.67167 -0.00069 0.00000 0.02010 0.02119 -0.65048 D20 0.69979 0.00023 0.00000 0.11093 0.11179 0.81158 D21 2.80194 0.00032 0.00000 0.06111 0.06057 2.86251 D22 2.62234 -0.00021 0.00000 0.03082 0.03226 2.65461 D23 -2.28939 0.00071 0.00000 0.12164 0.12286 -2.16652 D24 -0.18723 0.00080 0.00000 0.07182 0.07165 -0.11559 D25 -0.03798 -0.00006 0.00000 0.00841 0.00832 -0.02967 D26 3.11023 -0.00012 0.00000 0.00638 0.00656 3.11679 D27 3.12815 0.00002 0.00000 0.00599 0.00552 3.13367 D28 -0.00682 -0.00004 0.00000 0.00396 0.00376 -0.00306 D29 0.00918 -0.00008 0.00000 -0.00756 -0.00722 0.00197 D30 -3.12716 -0.00005 0.00000 -0.00545 -0.00522 -3.13238 D31 -3.13882 -0.00003 0.00000 -0.00550 -0.00545 3.13892 D32 0.00802 0.00001 0.00000 -0.00338 -0.00345 0.00457 D33 0.04260 0.00000 0.00000 -0.01380 -0.01368 0.02892 D34 -3.12599 0.00008 0.00000 -0.00096 -0.00112 -3.12710 D35 -3.10441 -0.00003 0.00000 -0.01606 -0.01585 -3.12026 D36 0.01019 0.00005 0.00000 -0.00322 -0.00329 0.00690 D37 0.80904 -0.00083 0.00000 0.07220 0.07323 0.88227 D38 -1.32538 0.00159 0.00000 0.23743 0.23593 -1.08944 D39 2.47186 0.00031 0.00000 0.18338 0.18401 2.65587 D40 -1.38300 0.00009 0.00000 0.10269 0.10333 -1.27966 D41 2.76577 0.00251 0.00000 0.26792 0.26603 3.03181 D42 0.27982 0.00123 0.00000 0.21388 0.21412 0.49394 D43 2.95950 -0.00010 0.00000 0.09337 0.09451 3.05401 D44 0.82508 0.00232 0.00000 0.25860 0.25721 1.08229 D45 -1.66087 0.00104 0.00000 0.20456 0.20529 -1.45558 D46 -0.79491 0.00026 0.00000 -0.09754 -0.09879 -0.89370 D47 1.23289 -0.00128 0.00000 -0.17487 -0.17141 1.06147 D48 -2.53202 0.00014 0.00000 -0.13600 -0.13609 -2.66811 D49 1.42830 -0.00097 0.00000 -0.15156 -0.15287 1.27543 D50 -2.82709 -0.00251 0.00000 -0.22889 -0.22549 -3.05258 D51 -0.30881 -0.00110 0.00000 -0.19003 -0.19017 -0.49898 D52 -2.95267 -0.00056 0.00000 -0.11366 -0.11567 -3.06833 D53 -0.92487 -0.00209 0.00000 -0.19099 -0.18829 -1.11316 D54 1.59341 -0.00068 0.00000 -0.15212 -0.15297 1.44044 Item Value Threshold Converged? Maximum Force 0.010839 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.758844 0.001800 NO RMS Displacement 0.124114 0.001200 NO Predicted change in Energy=-5.814228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792308 -0.702682 -0.460075 2 6 0 0.822417 0.734127 -0.400380 3 6 0 2.025663 1.383811 0.131986 4 6 0 3.083463 0.664507 0.525519 5 6 0 3.053611 -0.791954 0.469470 6 6 0 1.969187 -1.436448 0.021542 7 6 0 -0.381744 -1.359161 -0.753858 8 6 0 -0.325173 1.445191 -0.659714 9 1 0 2.020538 2.472951 0.170990 10 1 0 3.993095 1.132463 0.901827 11 1 0 3.941366 -1.323942 0.811510 12 1 0 1.920147 -2.524772 -0.016481 13 1 0 -1.104522 -1.005501 -1.482752 14 1 0 -1.058816 1.168233 -1.414030 15 16 0 -1.561814 0.026280 0.731847 16 8 0 -1.187044 -0.039553 2.104601 17 8 0 -2.896970 0.072278 0.219361 18 1 0 -0.511005 -2.410802 -0.523768 19 1 0 -0.413663 2.488944 -0.380293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438364 0.000000 3 C 2.495026 1.467414 0.000000 4 C 2.844292 2.444272 1.338360 0.000000 5 C 2.446532 2.839681 2.429922 1.457845 0.000000 6 C 1.468133 2.490883 2.822985 2.430971 1.338651 7 C 1.376834 2.440657 3.755559 4.211853 3.690518 8 C 2.429399 1.374711 2.481328 3.692296 4.206668 9 H 3.462865 2.187571 1.089850 2.127432 3.437431 10 H 3.932884 3.450741 2.127585 1.089963 2.184706 11 H 3.452457 3.928380 3.385793 2.184427 1.090005 12 H 2.188335 3.460175 3.912824 3.437815 2.126863 13 H 2.176127 2.812638 4.256084 4.935717 4.598570 14 H 2.799466 2.180589 3.456971 4.601528 4.929702 15 S 2.737509 2.732681 3.882360 4.693454 4.694731 16 O 3.306832 3.303247 4.029722 4.607215 4.606834 17 O 3.830531 3.828310 5.095102 6.017479 6.018211 18 H 2.149501 3.418160 4.611267 4.845486 4.039020 19 H 3.412801 2.146551 2.726547 4.047092 4.848544 6 7 8 9 10 6 C 0.000000 7 C 2.476711 0.000000 8 C 3.745937 2.806502 0.000000 9 H 3.912591 4.616426 2.692345 0.000000 10 H 3.386799 5.299877 4.602570 2.494395 0.000000 11 H 2.127486 4.597923 5.294899 4.303050 2.458609 12 H 1.090091 2.683483 4.606063 5.002245 4.302995 13 H 3.449102 1.085711 2.700124 4.959888 6.020200 14 H 4.244294 2.698514 1.088085 3.700945 5.557541 15 S 3.887426 2.349326 2.340733 4.374244 5.666529 16 O 4.031408 3.249718 3.254032 4.510001 5.445560 17 O 5.098517 3.053283 3.044963 5.472427 7.004480 18 H 2.719942 1.084250 3.862861 5.544586 5.905418 19 H 4.609572 3.866327 1.084125 2.495897 4.785748 11 12 13 14 15 11 H 0.000000 12 H 2.492566 0.000000 13 H 5.552119 3.688734 0.000000 14 H 6.013799 4.946276 2.175301 0.000000 15 S 5.666960 4.380858 2.485586 2.482308 0.000000 16 O 5.442640 4.508874 3.716043 3.722359 1.424514 17 O 7.004492 5.477674 2.696603 2.692192 1.430873 18 H 4.773661 2.486128 1.801883 3.728559 2.936007 19 H 5.909718 5.542236 3.728787 1.796972 2.935953 16 17 18 19 16 O 0.000000 17 O 2.547643 0.000000 18 H 3.603911 3.522890 0.000000 19 H 3.628514 3.516628 4.902812 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653235 -0.719582 -0.637293 2 6 0 0.652830 0.718771 -0.631766 3 6 0 1.806085 1.413119 -0.047653 4 6 0 2.848657 0.731476 0.441849 5 6 0 2.849440 -0.726368 0.440740 6 6 0 1.809053 -1.409862 -0.051620 7 6 0 -0.486533 -1.411124 -0.981342 8 6 0 -0.488036 1.395353 -0.993001 9 1 0 1.778308 2.502609 -0.051518 10 1 0 3.722651 1.232235 0.858255 11 1 0 3.722315 -1.226374 0.860496 12 1 0 1.782712 -2.499634 -0.050347 13 1 0 -1.165971 -1.100389 -1.769109 14 1 0 -1.165002 1.074872 -1.782265 15 16 0 -1.787540 0.004233 0.369021 16 8 0 -1.503140 -0.001994 1.764843 17 8 0 -3.086537 0.002904 -0.230981 18 1 0 -0.611298 -2.455834 -0.719400 19 1 0 -0.614029 2.446803 -0.760823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066172 0.7028603 0.6580788 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 338.0418614737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998615 0.049978 -0.015529 -0.005475 Ang= 6.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.529369876898E-02 A.U. after 18 cycles NFock= 17 Conv=0.46D-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 0.007731622 -0.014680428 0.001501361 2 6 0.007984234 0.011636132 -0.000773791 3 6 -0.019307708 0.007503752 -0.007292746 4 6 0.014923627 -0.013710938 0.005456101 5 6 0.015169269 0.012406927 0.006552462 6 6 -0.019078708 -0.006203634 -0.007308603 7 6 -0.002878543 0.000895042 0.004533692 8 6 -0.004586961 0.002305155 0.003486047 9 1 -0.000344770 0.000277146 -0.000046269 10 1 0.000333473 -0.000172492 0.000166182 11 1 0.000379657 0.000145361 0.000072146 12 1 -0.000241084 -0.000184255 -0.000342965 13 1 -0.000426889 -0.000448196 -0.000437751 14 1 0.000593601 0.000131710 0.000206757 15 16 -0.005621625 -0.000292348 -0.004572185 16 8 0.002914880 0.000137527 -0.000001594 17 8 0.001839921 0.000048653 0.000267427 18 1 0.000509237 -0.000115848 -0.001228682 19 1 0.000106769 0.000320734 -0.000237588 ------------------------------------------------------------------- Cartesian Forces: Max 0.019307708 RMS 0.006514920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019197392 RMS 0.003016424 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 --- -0.06833 0.00165 0.00462 0.00880 0.01115 Eigenvalues --- 0.01153 0.01240 0.01598 0.01707 0.02156 Eigenvalues --- 0.02248 0.02631 0.02643 0.02756 0.02957 Eigenvalues --- 0.03169 0.03344 0.03536 0.03801 0.04346 Eigenvalues --- 0.04648 0.04782 0.05215 0.06062 0.09344 Eigenvalues --- 0.09965 0.10457 0.10904 0.11355 0.11547 Eigenvalues --- 0.14951 0.15231 0.16094 0.25689 0.25790 Eigenvalues --- 0.25954 0.26163 0.26951 0.27053 0.27299 Eigenvalues --- 0.27980 0.28121 0.37477 0.39488 0.46426 Eigenvalues --- 0.50212 0.51349 0.52012 0.53581 0.54233 Eigenvalues --- 0.69385 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.61389 0.57133 0.20204 0.19599 -0.17877 D12 D9 A28 A22 D51 1 -0.16468 -0.15765 -0.14635 -0.10334 0.08193 RFO step: Lambda0=2.394897811D-04 Lambda=-5.37933694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04927301 RMS(Int)= 0.00281253 Iteration 2 RMS(Cart)= 0.00253317 RMS(Int)= 0.00094811 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00094809 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71811 0.01137 0.00000 0.07439 0.07400 2.79212 R2 2.77437 -0.00463 0.00000 -0.04807 -0.04808 2.72629 R3 2.60184 0.00238 0.00000 -0.00454 -0.00429 2.59755 R4 2.77301 -0.00492 0.00000 -0.04860 -0.04862 2.72439 R5 2.59783 0.00400 0.00000 0.00443 0.00383 2.60165 R6 2.52913 0.01920 0.00000 0.06503 0.06504 2.59417 R7 2.05952 0.00028 0.00000 -0.00087 -0.00087 2.05865 R8 2.75493 -0.00405 0.00000 -0.04407 -0.04404 2.71089 R9 2.05973 0.00026 0.00000 -0.00155 -0.00155 2.05818 R10 2.52968 0.01870 0.00000 0.06354 0.06356 2.59324 R11 2.05981 0.00026 0.00000 -0.00150 -0.00150 2.05831 R12 2.05997 0.00021 0.00000 -0.00140 -0.00140 2.05857 R13 2.05170 0.00043 0.00000 0.00467 0.00467 2.05637 R14 4.43958 -0.00063 0.00000 -0.02786 -0.02760 4.41198 R15 2.04894 -0.00021 0.00000 -0.00117 -0.00117 2.04777 R16 2.05618 -0.00058 0.00000 -0.00047 -0.00047 2.05572 R17 4.42334 -0.00054 0.00000 0.10014 0.10031 4.52366 R18 2.04870 0.00024 0.00000 -0.00227 -0.00227 2.04643 R19 2.69194 0.00076 0.00000 -0.00012 -0.00012 2.69182 R20 2.70396 -0.00181 0.00000 -0.01031 -0.01031 2.69365 A1 2.05880 0.00124 0.00000 0.00013 0.00001 2.05881 A2 2.09786 -0.00180 0.00000 -0.02196 -0.02180 2.07606 A3 2.11209 0.00046 0.00000 0.01872 0.01856 2.13065 A4 2.06517 0.00052 0.00000 -0.00591 -0.00585 2.05932 A5 2.08447 -0.00030 0.00000 -0.01228 -0.01329 2.07118 A6 2.12227 -0.00037 0.00000 0.01154 0.01157 2.13384 A7 2.11392 0.00015 0.00000 0.00542 0.00537 2.11929 A8 2.03933 -0.00043 0.00000 0.01388 0.01390 2.05323 A9 2.12974 0.00028 0.00000 -0.01930 -0.01928 2.11047 A10 2.10534 -0.00084 0.00000 -0.00104 -0.00105 2.10430 A11 2.12984 0.00075 0.00000 -0.01585 -0.01585 2.11399 A12 2.04799 0.00010 0.00000 0.01688 0.01688 2.06487 A13 2.10650 -0.00103 0.00000 -0.00213 -0.00213 2.10437 A14 2.04750 0.00020 0.00000 0.01727 0.01727 2.06477 A15 2.12916 0.00084 0.00000 -0.01514 -0.01514 2.11401 A16 2.11592 -0.00005 0.00000 0.00348 0.00345 2.11937 A17 2.03922 -0.00033 0.00000 0.01413 0.01414 2.05336 A18 2.12796 0.00038 0.00000 -0.01765 -0.01763 2.11033 A19 2.15989 0.00073 0.00000 -0.01075 -0.01016 2.14973 A20 1.58300 0.00132 0.00000 0.03887 0.03902 1.62202 A21 2.11629 -0.00103 0.00000 0.00510 0.00323 2.11952 A22 1.46869 -0.00129 0.00000 -0.04355 -0.04299 1.42571 A23 1.95956 -0.00006 0.00000 -0.00604 -0.00558 1.95398 A24 1.95832 0.00121 0.00000 0.03335 0.03208 1.99040 A25 2.16757 -0.00019 0.00000 -0.02486 -0.02512 2.14245 A26 1.58613 0.00051 0.00000 0.01226 0.01288 1.59901 A27 2.11472 -0.00016 0.00000 0.01790 0.01799 2.13272 A28 1.47226 -0.00119 0.00000 -0.01586 -0.01565 1.45661 A29 1.94841 0.00019 0.00000 0.00372 0.00374 1.95215 A30 1.96846 0.00106 0.00000 0.00412 0.00310 1.97155 A31 1.28299 0.00295 0.00000 -0.01298 -0.01397 1.26902 A32 2.03758 -0.00228 0.00000 -0.06805 -0.07303 1.96455 A33 1.83502 0.00015 0.00000 0.04973 0.04930 1.88432 A34 2.05095 -0.00204 0.00000 -0.11855 -0.12118 1.92978 A35 1.83440 -0.00026 0.00000 0.10040 0.09969 1.93408 A36 2.20449 0.00185 0.00000 0.03531 0.03844 2.24293 D1 0.00398 -0.00012 0.00000 -0.01762 -0.01762 -0.01364 D2 -2.97946 0.00091 0.00000 0.02760 0.02676 -2.95270 D3 2.96565 -0.00068 0.00000 -0.03474 -0.03426 2.93140 D4 -0.01779 0.00035 0.00000 0.01049 0.01013 -0.00766 D5 -0.03116 -0.00016 0.00000 0.01039 0.01037 -0.02080 D6 3.12416 -0.00011 0.00000 0.01380 0.01380 3.13796 D7 -2.99130 0.00065 0.00000 0.03207 0.03198 -2.95932 D8 0.16403 0.00071 0.00000 0.03548 0.03541 0.19944 D9 0.67046 0.00108 0.00000 -0.04461 -0.04490 0.62556 D10 -0.78564 0.00180 0.00000 -0.01894 -0.01970 -0.80534 D11 -2.82264 -0.00025 0.00000 -0.08765 -0.08807 -2.91070 D12 -2.65662 0.00058 0.00000 -0.06437 -0.06442 -2.72104 D13 2.17046 0.00129 0.00000 -0.03870 -0.03921 2.13125 D14 0.13347 -0.00075 0.00000 -0.10741 -0.10758 0.02588 D15 0.02598 0.00033 0.00000 0.01527 0.01518 0.04116 D16 -3.13627 0.00039 0.00000 0.01465 0.01455 -3.12172 D17 3.00583 -0.00071 0.00000 -0.03329 -0.03333 2.97250 D18 -0.15642 -0.00066 0.00000 -0.03391 -0.03396 -0.19038 D19 -0.65048 -0.00120 0.00000 -0.01443 -0.01418 -0.66466 D20 0.81158 -0.00227 0.00000 -0.02381 -0.02309 0.78849 D21 2.86251 -0.00068 0.00000 -0.00440 -0.00377 2.85875 D22 2.65461 -0.00022 0.00000 0.03404 0.03395 2.68856 D23 -2.16652 -0.00129 0.00000 0.02466 0.02505 -2.14148 D24 -0.11559 0.00030 0.00000 0.04407 0.04437 -0.07122 D25 -0.02967 -0.00023 0.00000 -0.00469 -0.00476 -0.03442 D26 3.11679 -0.00007 0.00000 -0.00204 -0.00212 3.11467 D27 3.13367 -0.00028 0.00000 -0.00445 -0.00451 3.12915 D28 -0.00306 -0.00012 0.00000 -0.00180 -0.00188 -0.00494 D29 0.00197 -0.00004 0.00000 -0.00330 -0.00336 -0.00139 D30 -3.13238 0.00007 0.00000 -0.00236 -0.00240 -3.13479 D31 3.13892 -0.00019 0.00000 -0.00592 -0.00601 3.13291 D32 0.00457 -0.00008 0.00000 -0.00498 -0.00505 -0.00049 D33 0.02892 0.00022 0.00000 0.00028 0.00021 0.02913 D34 -3.12710 0.00015 0.00000 -0.00305 -0.00308 -3.13019 D35 -3.12026 0.00010 0.00000 -0.00057 -0.00064 -3.12090 D36 0.00690 0.00003 0.00000 -0.00389 -0.00393 0.00297 D37 0.88227 0.00016 0.00000 0.00764 0.00837 0.89064 D38 -1.08944 0.00096 0.00000 0.13914 0.13682 -0.95263 D39 2.65587 0.00048 0.00000 0.09951 0.10012 2.75599 D40 -1.27966 -0.00049 0.00000 0.02059 0.02171 -1.25795 D41 3.03181 0.00031 0.00000 0.15209 0.15016 -3.10122 D42 0.49394 -0.00017 0.00000 0.11246 0.11346 0.60740 D43 3.05401 0.00003 0.00000 0.04274 0.04440 3.09841 D44 1.08229 0.00083 0.00000 0.17424 0.17285 1.25514 D45 -1.45558 0.00035 0.00000 0.13460 0.13615 -1.31942 D46 -0.89370 0.00085 0.00000 0.00122 0.00077 -0.89293 D47 1.06147 -0.00021 0.00000 -0.06871 -0.06592 0.99555 D48 -2.66811 -0.00001 0.00000 -0.02419 -0.02484 -2.69295 D49 1.27543 0.00066 0.00000 -0.02435 -0.02528 1.25015 D50 -3.05258 -0.00039 0.00000 -0.09429 -0.09197 3.13863 D51 -0.49898 -0.00020 0.00000 -0.04976 -0.05089 -0.54987 D52 -3.06833 0.00044 0.00000 -0.02661 -0.02750 -3.09584 D53 -1.11316 -0.00062 0.00000 -0.09655 -0.09419 -1.20735 D54 1.44044 -0.00042 0.00000 -0.05202 -0.05311 1.38733 Item Value Threshold Converged? Maximum Force 0.019197 0.000450 NO RMS Force 0.003016 0.000300 NO Maximum Displacement 0.272026 0.001800 NO RMS Displacement 0.049360 0.001200 NO Predicted change in Energy=-3.256937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800231 -0.717040 -0.473604 2 6 0 0.840305 0.759317 -0.430692 3 6 0 2.014521 1.388578 0.120407 4 6 0 3.088362 0.648825 0.549527 5 6 0 3.053748 -0.784414 0.499236 6 6 0 1.946027 -1.439545 0.022874 7 6 0 -0.390825 -1.342365 -0.756067 8 6 0 -0.317730 1.459169 -0.684781 9 1 0 2.030098 2.476871 0.166728 10 1 0 3.982919 1.130406 0.942052 11 1 0 3.923669 -1.334805 0.855165 12 1 0 1.909637 -2.527850 -0.007963 13 1 0 -1.120646 -0.943940 -1.458039 14 1 0 -1.038162 1.150912 -1.439331 15 16 0 -1.587787 0.003827 0.729182 16 8 0 -1.043094 -0.016034 2.045228 17 8 0 -2.957499 -0.016853 0.335119 18 1 0 -0.523552 -2.405468 -0.593424 19 1 0 -0.429175 2.504379 -0.424315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477524 0.000000 3 C 2.502194 1.441688 0.000000 4 C 2.854458 2.454954 1.372776 0.000000 5 C 2.455463 2.854330 2.438319 1.434539 0.000000 6 C 1.442690 2.502666 2.830634 2.437947 1.372284 7 C 1.374565 2.457359 3.743253 4.215941 3.708392 8 C 2.455670 1.376735 2.468340 3.712363 4.219292 9 H 3.481905 2.173133 1.089389 2.146673 3.434297 10 H 3.942923 3.449370 2.148568 1.089141 2.173933 11 H 3.450091 3.942830 3.406102 2.173923 1.089210 12 H 2.174083 3.482476 3.919935 3.433869 2.146115 13 H 2.170337 2.793180 4.214428 4.927776 4.613235 14 H 2.793128 2.167796 3.436298 4.608238 4.924151 15 S 2.769291 2.794942 3.907015 4.723841 4.713603 16 O 3.199026 3.206015 3.876452 4.443882 4.445741 17 O 3.907022 3.951230 5.171297 6.086175 6.062274 18 H 2.148849 3.449993 4.620191 4.866310 4.076616 19 H 3.448392 2.157976 2.741055 4.094449 4.878510 6 7 8 9 10 6 C 0.000000 7 C 2.465171 0.000000 8 C 3.745386 2.803394 0.000000 9 H 3.919959 4.615081 2.696865 0.000000 10 H 3.405653 5.303568 4.609799 2.495516 0.000000 11 H 2.148196 4.605538 5.307277 4.311429 2.467453 12 H 1.089349 2.693911 4.616878 5.009217 4.310901 13 H 3.441397 1.088185 2.649063 4.926358 6.009137 14 H 4.213538 2.665019 1.087838 3.708344 5.557217 15 S 3.882015 2.334720 2.393816 4.418302 5.687465 16 O 3.879580 3.167311 3.186742 4.380393 5.271823 17 O 5.115282 3.087958 3.191742 5.578811 7.060734 18 H 2.722435 1.083632 3.871193 5.562032 5.930294 19 H 4.625592 3.861214 1.082925 2.529449 4.818852 11 12 13 14 15 11 H 0.000000 12 H 2.494930 0.000000 13 H 5.563165 3.714041 0.000000 14 H 6.005270 4.926624 2.096559 0.000000 15 S 5.673091 4.380040 2.429077 2.514029 0.000000 16 O 5.274859 4.386733 3.624900 3.674771 1.424452 17 O 7.025518 5.487423 2.729273 2.862901 1.425420 18 H 4.798178 2.505624 1.800040 3.691643 2.947302 19 H 5.943370 5.564775 3.665736 1.798054 2.987590 16 17 18 19 16 O 0.000000 17 O 2.566986 0.000000 18 H 3.597472 3.534370 0.000000 19 H 3.581622 3.650448 4.913665 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650124 -0.726374 -0.663895 2 6 0 0.677057 0.750888 -0.656886 3 6 0 1.809895 1.404092 -0.049872 4 6 0 2.859832 0.684804 0.464688 5 6 0 2.838508 -0.749497 0.449541 6 6 0 1.767520 -1.426084 -0.078074 7 6 0 -0.516419 -1.368949 -1.004046 8 6 0 -0.467617 1.434018 -1.001054 9 1 0 1.814892 2.493305 -0.030926 10 1 0 3.724566 1.183929 0.899817 11 1 0 3.688199 -1.283114 0.873398 12 1 0 1.740780 -2.515095 -0.082875 13 1 0 -1.203490 -0.994843 -1.760436 14 1 0 -1.137054 1.100441 -1.790973 15 16 0 -1.813725 0.004236 0.367914 16 8 0 -1.352638 0.022593 1.715551 17 8 0 -3.155803 -0.038297 -0.110458 18 1 0 -0.651633 -2.428674 -0.822498 19 1 0 -0.602537 2.484520 -0.775289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130662 0.7023641 0.6562225 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 337.8719134261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.005052 -0.005323 0.003547 Ang= -0.93 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) = 0.550086873164E-02 A.U. after 18 cycles NFock= 17 Conv=0.71D-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 -0.002847856 0.014251820 0.000259050 2 6 -0.008948189 -0.012555487 0.000543302 3 6 0.018192599 -0.005345705 0.006422222 4 6 -0.012372294 0.013566221 -0.004760875 5 6 -0.012601724 -0.012282931 -0.005527393 6 6 0.017619473 0.004169166 0.006297437 7 6 -0.002085315 -0.000254634 -0.002674705 8 6 -0.000461849 -0.001772081 -0.002131862 9 1 0.000284082 0.000010566 0.000142600 10 1 -0.000281737 0.000232866 -0.000020556 11 1 -0.000262908 -0.000203742 -0.000087313 12 1 0.000274806 -0.000028436 0.000130880 13 1 0.000540534 -0.002094528 -0.001765913 14 1 -0.000510660 0.000664875 0.001437433 15 16 0.003569217 0.001729921 -0.000265687 16 8 -0.001009896 -0.000264767 0.000440099 17 8 0.000511803 0.000401116 -0.000376972 18 1 -0.000476314 0.000351209 0.001267313 19 1 0.000866230 -0.000575451 0.000670941 ------------------------------------------------------------------- Cartesian Forces: Max 0.018192599 RMS 0.005877703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016066031 RMS 0.002611049 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 --- -0.06854 -0.00165 0.00462 0.00885 0.01115 Eigenvalues --- 0.01178 0.01245 0.01607 0.01702 0.02162 Eigenvalues --- 0.02247 0.02639 0.02670 0.02763 0.02959 Eigenvalues --- 0.03199 0.03424 0.03530 0.03801 0.04483 Eigenvalues --- 0.04657 0.04818 0.05253 0.06109 0.09576 Eigenvalues --- 0.10208 0.10450 0.10903 0.11408 0.11534 Eigenvalues --- 0.14908 0.15247 0.15958 0.25706 0.25794 Eigenvalues --- 0.26148 0.26251 0.26969 0.27050 0.27638 Eigenvalues --- 0.28121 0.29714 0.37503 0.39565 0.46886 Eigenvalues --- 0.50212 0.51350 0.51964 0.53568 0.54226 Eigenvalues --- 0.70145 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.61183 -0.57337 -0.20454 -0.19788 0.17715 D12 D9 A28 A22 D51 1 0.16464 0.15754 0.14663 0.09949 -0.08229 RFO step: Lambda0=2.747385073D-08 Lambda=-2.85265863D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.10080327 RMS(Int)= 0.00807698 Iteration 2 RMS(Cart)= 0.00849748 RMS(Int)= 0.00109171 Iteration 3 RMS(Cart)= 0.00008909 RMS(Int)= 0.00108862 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00108862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79212 -0.00924 0.00000 -0.05334 -0.05436 2.73776 R2 2.72629 0.00591 0.00000 0.03866 0.03860 2.76488 R3 2.59755 0.00245 0.00000 0.00448 0.00455 2.60210 R4 2.72439 0.00652 0.00000 0.04259 0.04242 2.76682 R5 2.60165 -0.00140 0.00000 0.00682 0.00611 2.60776 R6 2.59417 -0.01607 0.00000 -0.05256 -0.05249 2.54168 R7 2.05865 0.00002 0.00000 0.00120 0.00120 2.05985 R8 2.71089 0.00549 0.00000 0.04129 0.04154 2.75242 R9 2.05818 -0.00014 0.00000 0.00115 0.00115 2.05933 R10 2.59324 -0.01547 0.00000 -0.05271 -0.05253 2.54071 R11 2.05831 -0.00014 0.00000 0.00113 0.00113 2.05944 R12 2.05857 0.00002 0.00000 0.00073 0.00073 2.05931 R13 2.05637 0.00001 0.00000 -0.00059 -0.00059 2.05578 R14 4.41198 0.00010 0.00000 0.07614 0.07560 4.48758 R15 2.04777 -0.00010 0.00000 -0.00583 -0.00583 2.04194 R16 2.05572 -0.00085 0.00000 -0.00592 -0.00592 2.04979 R17 4.52366 -0.00310 0.00000 -0.08743 -0.08602 4.43764 R18 2.04643 -0.00048 0.00000 -0.00182 -0.00182 2.04461 R19 2.69182 0.00002 0.00000 0.00124 0.00124 2.69307 R20 2.69365 -0.00039 0.00000 -0.00801 -0.00801 2.68564 A1 2.05881 -0.00077 0.00000 0.00814 0.00810 2.06691 A2 2.07606 0.00044 0.00000 -0.01998 -0.02160 2.05446 A3 2.13065 0.00043 0.00000 0.01533 0.01681 2.14746 A4 2.05932 -0.00079 0.00000 -0.00141 -0.00095 2.05837 A5 2.07118 0.00185 0.00000 0.00505 0.00260 2.07378 A6 2.13384 -0.00094 0.00000 -0.01142 -0.01031 2.12353 A7 2.11929 0.00005 0.00000 -0.00427 -0.00474 2.11455 A8 2.05323 0.00030 0.00000 -0.00955 -0.00936 2.04387 A9 2.11047 -0.00035 0.00000 0.01407 0.01427 2.12474 A10 2.10430 0.00073 0.00000 0.00355 0.00350 2.10780 A11 2.11399 -0.00070 0.00000 0.00987 0.00989 2.12388 A12 2.06487 -0.00002 0.00000 -0.01344 -0.01342 2.05145 A13 2.10437 0.00078 0.00000 0.00233 0.00239 2.10676 A14 2.06477 -0.00007 0.00000 -0.01278 -0.01283 2.05194 A15 2.11401 -0.00071 0.00000 0.01052 0.01047 2.12449 A16 2.11937 0.00002 0.00000 -0.00736 -0.00761 2.11176 A17 2.05336 0.00031 0.00000 -0.00969 -0.00957 2.04379 A18 2.11033 -0.00033 0.00000 0.01698 0.01709 2.12742 A19 2.14973 -0.00008 0.00000 -0.00662 -0.00545 2.14428 A20 1.62202 -0.00221 0.00000 -0.06543 -0.06655 1.55547 A21 2.11952 0.00097 0.00000 0.03957 0.03939 2.15891 A22 1.42571 0.00260 0.00000 0.06154 0.06116 1.48686 A23 1.95398 -0.00086 0.00000 -0.03344 -0.03403 1.91995 A24 1.99040 -0.00028 0.00000 0.00739 0.00962 2.00002 A25 2.14245 0.00068 0.00000 -0.01046 -0.01086 2.13159 A26 1.59901 -0.00108 0.00000 -0.02009 -0.02074 1.57827 A27 2.13272 -0.00027 0.00000 0.00020 0.00042 2.13313 A28 1.45661 0.00047 0.00000 0.02408 0.02476 1.48137 A29 1.95215 -0.00008 0.00000 0.01540 0.01550 1.96765 A30 1.97155 0.00001 0.00000 -0.01747 -0.01791 1.95364 A31 1.26902 -0.00047 0.00000 -0.02042 -0.02328 1.24574 A32 1.96455 0.00033 0.00000 -0.07536 -0.08031 1.88425 A33 1.88432 0.00011 0.00000 0.06517 0.06471 1.94903 A34 1.92978 0.00060 0.00000 -0.13948 -0.14151 1.78827 A35 1.93408 -0.00027 0.00000 0.11815 0.11723 2.05132 A36 2.24293 -0.00034 0.00000 0.02953 0.03272 2.27565 D1 -0.01364 0.00036 0.00000 0.00595 0.00633 -0.00731 D2 -2.95270 -0.00015 0.00000 0.04863 0.04927 -2.90343 D3 2.93140 0.00098 0.00000 0.02696 0.02722 2.95862 D4 -0.00766 0.00047 0.00000 0.06964 0.07016 0.06250 D5 -0.02080 0.00006 0.00000 0.01433 0.01401 -0.00679 D6 3.13796 0.00011 0.00000 0.01867 0.01853 -3.12669 D7 -2.95932 -0.00057 0.00000 -0.00315 -0.00344 -2.96276 D8 0.19944 -0.00052 0.00000 0.00119 0.00109 0.20052 D9 0.62556 0.00080 0.00000 -0.04646 -0.04633 0.57923 D10 -0.80534 -0.00087 0.00000 -0.07758 -0.07630 -0.88164 D11 -2.91070 0.00071 0.00000 -0.05498 -0.05387 -2.96457 D12 -2.72104 0.00130 0.00000 -0.02562 -0.02571 -2.74675 D13 2.13125 -0.00037 0.00000 -0.05673 -0.05567 2.07557 D14 0.02588 0.00121 0.00000 -0.03414 -0.03324 -0.00736 D15 0.04116 -0.00054 0.00000 -0.01941 -0.01960 0.02156 D16 -3.12172 -0.00035 0.00000 -0.00580 -0.00587 -3.12759 D17 2.97250 0.00033 0.00000 -0.06164 -0.06220 2.91030 D18 -0.19038 0.00053 0.00000 -0.04803 -0.04846 -0.23885 D19 -0.66466 0.00121 0.00000 0.01092 0.01112 -0.65354 D20 0.78849 0.00104 0.00000 0.02712 0.02783 0.81632 D21 2.85875 0.00015 0.00000 -0.00919 -0.00903 2.84972 D22 2.68856 0.00064 0.00000 0.05418 0.05451 2.74307 D23 -2.14148 0.00046 0.00000 0.07039 0.07122 -2.07026 D24 -0.07122 -0.00042 0.00000 0.03408 0.03436 -0.03686 D25 -0.03442 0.00032 0.00000 0.01300 0.01298 -0.02144 D26 3.11467 0.00024 0.00000 0.01661 0.01678 3.13146 D27 3.12915 0.00011 0.00000 -0.00076 -0.00110 3.12806 D28 -0.00494 0.00004 0.00000 0.00285 0.00271 -0.00223 D29 -0.00139 0.00009 0.00000 0.00789 0.00806 0.00667 D30 -3.13479 -0.00009 0.00000 -0.00030 -0.00015 -3.13493 D31 3.13291 0.00016 0.00000 0.00448 0.00451 3.13741 D32 -0.00049 -0.00002 0.00000 -0.00371 -0.00370 -0.00419 D33 0.02913 -0.00024 0.00000 -0.02154 -0.02145 0.00768 D34 -3.13019 -0.00029 0.00000 -0.02630 -0.02647 3.12653 D35 -3.12090 -0.00006 0.00000 -0.01322 -0.01301 -3.13391 D36 0.00297 -0.00010 0.00000 -0.01798 -0.01803 -0.01506 D37 0.89064 0.00001 0.00000 0.07360 0.07444 0.96508 D38 -0.95263 -0.00042 0.00000 0.21880 0.21644 -0.73619 D39 2.75599 -0.00042 0.00000 0.18089 0.18157 2.93757 D40 -1.25795 -0.00013 0.00000 0.07317 0.07486 -1.18309 D41 -3.10122 -0.00056 0.00000 0.21837 0.21685 -2.88437 D42 0.60740 -0.00056 0.00000 0.18046 0.18199 0.78939 D43 3.09841 -0.00029 0.00000 0.08377 0.08497 -3.09980 D44 1.25514 -0.00071 0.00000 0.22897 0.22697 1.48211 D45 -1.31942 -0.00071 0.00000 0.19106 0.19210 -1.12732 D46 -0.89293 -0.00029 0.00000 -0.04358 -0.04392 -0.93685 D47 0.99555 -0.00020 0.00000 -0.10301 -0.09986 0.89569 D48 -2.69295 -0.00033 0.00000 -0.08114 -0.08163 -2.77458 D49 1.25015 0.00050 0.00000 -0.05271 -0.05366 1.19648 D50 3.13863 0.00060 0.00000 -0.11214 -0.10961 3.02902 D51 -0.54987 0.00047 0.00000 -0.09027 -0.09137 -0.64125 D52 -3.09584 0.00061 0.00000 -0.02681 -0.02784 -3.12368 D53 -1.20735 0.00070 0.00000 -0.08624 -0.08379 -1.29114 D54 1.38733 0.00057 0.00000 -0.06436 -0.06555 1.32178 Item Value Threshold Converged? Maximum Force 0.016066 0.000450 NO RMS Force 0.002611 0.000300 NO Maximum Displacement 0.641195 0.001800 NO RMS Displacement 0.104017 0.001200 NO Predicted change in Energy=-1.891372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794217 -0.715656 -0.500770 2 6 0 0.825844 0.732488 -0.472856 3 6 0 1.998499 1.381742 0.116249 4 6 0 3.027166 0.659108 0.594440 5 6 0 2.992802 -0.796690 0.564120 6 6 0 1.934766 -1.447939 0.050239 7 6 0 -0.391392 -1.323660 -0.848208 8 6 0 -0.340192 1.428190 -0.719156 9 1 0 2.002126 2.471447 0.142394 10 1 0 3.908178 1.133430 1.026178 11 1 0 3.851608 -1.330047 0.971141 12 1 0 1.894751 -2.536011 0.005239 13 1 0 -1.088929 -0.891907 -1.562698 14 1 0 -1.064961 1.097190 -1.455181 15 16 0 -1.510177 0.024060 0.755313 16 8 0 -0.703788 0.070809 1.929404 17 8 0 -2.921961 -0.050575 0.610243 18 1 0 -0.572722 -2.384277 -0.749255 19 1 0 -0.454792 2.472269 -0.459533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448758 0.000000 3 C 2.496013 1.464136 0.000000 4 C 2.841747 2.447514 1.344999 0.000000 5 C 2.444245 2.847703 2.436143 1.456520 0.000000 6 C 1.463114 2.501519 2.831168 2.434983 1.344484 7 C 1.376971 2.418738 3.736436 4.207035 3.704745 8 C 2.435293 1.379965 2.483855 3.695419 4.207819 9 H 3.468477 2.187728 1.090025 2.130639 3.440932 10 H 3.930323 3.450890 2.129907 1.089752 2.185584 11 H 3.448425 3.936296 3.393914 2.185943 1.089809 12 H 2.186530 3.471919 3.920698 3.440685 2.131502 13 H 2.169100 2.737292 4.185755 4.899095 4.603580 14 H 2.766560 2.161738 3.454728 4.597648 4.912209 15 S 2.726748 2.732629 3.816085 4.584392 4.581158 16 O 2.961130 2.923772 3.508337 4.006026 4.035013 17 O 3.935310 3.978986 5.148445 5.991328 5.961815 18 H 2.171305 3.427333 4.641462 4.901725 4.118051 19 H 3.424119 2.160334 2.745798 4.064781 4.860027 6 7 8 9 10 6 C 0.000000 7 C 2.496731 0.000000 8 C 3.746935 2.755350 0.000000 9 H 3.921048 4.594895 2.705016 0.000000 10 H 3.392680 5.294989 4.602360 2.490862 0.000000 11 H 2.129845 4.616613 5.294918 4.307988 2.464741 12 H 1.089737 2.724815 4.608102 5.010487 4.308248 13 H 3.471811 1.087872 2.579732 4.875870 5.981249 14 H 4.212165 2.585078 1.084704 3.721270 5.557927 15 S 3.812026 2.374723 2.348298 4.324540 5.537385 16 O 3.577684 3.123662 2.998258 4.034654 4.818216 17 O 5.084686 3.186159 3.258769 5.552127 6.944470 18 H 2.793460 1.080547 3.819670 5.568028 5.966983 19 H 4.619295 3.816303 1.081961 2.529578 4.799513 11 12 13 14 15 11 H 0.000000 12 H 2.493312 0.000000 13 H 5.569669 3.750180 0.000000 14 H 5.995929 4.908449 1.992145 0.000000 15 S 5.534341 4.325519 2.527770 2.497220 0.000000 16 O 4.861306 4.153351 3.642791 3.555182 1.425110 17 O 6.902792 5.453819 2.964712 3.005294 1.421179 18 H 4.862701 2.584707 1.776325 3.586258 2.990424 19 H 5.920263 5.551507 3.596773 1.804013 2.929746 16 17 18 19 16 O 0.000000 17 O 2.583643 0.000000 18 H 3.635910 3.579571 0.000000 19 H 3.396473 3.687287 4.866609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616074 -0.762057 -0.671851 2 6 0 0.628708 0.684472 -0.751201 3 6 0 1.756126 1.394885 -0.144624 4 6 0 2.762825 0.726788 0.446329 5 6 0 2.747695 -0.727597 0.523698 6 6 0 1.730197 -1.432524 -0.001101 7 6 0 -0.539249 -1.413566 -1.041735 8 6 0 -0.528680 1.340725 -1.117383 9 1 0 1.745191 2.483427 -0.200404 10 1 0 3.610662 1.246290 0.892256 11 1 0 3.586860 -1.215046 1.019559 12 1 0 1.705923 -2.521436 0.033645 13 1 0 -1.197808 -1.047667 -1.826517 14 1 0 -1.204037 0.944041 -1.867794 15 16 0 -1.768111 0.031256 0.387145 16 8 0 -1.034152 0.178456 1.599818 17 8 0 -3.167673 -0.077078 0.165244 18 1 0 -0.713529 -2.466704 -0.874079 19 1 0 -0.671071 2.399214 -0.944280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102298 0.7354466 0.6886257 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 340.4442779751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 0.029741 -0.013139 -0.001037 Ang= 3.73 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) = 0.800539384187E-02 A.U. after 18 cycles NFock= 17 Conv=0.29D-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 -0.001734724 -0.011322200 -0.003685937 2 6 0.000119196 0.013482198 0.006775417 3 6 -0.010241365 0.004390755 -0.006728895 4 6 0.007952753 -0.008614223 0.004288538 5 6 0.009127997 0.008428748 0.003719946 6 6 -0.011765429 -0.003856844 -0.007476142 7 6 0.003084761 -0.002972126 -0.002635720 8 6 0.004133918 0.000243675 -0.002308569 9 1 -0.000371056 -0.000061710 -0.000266154 10 1 0.000281467 -0.000419699 0.000099744 11 1 0.000273563 0.000402553 0.000210652 12 1 -0.000788749 0.000033812 0.000457260 13 1 -0.000572236 -0.000073063 0.000808864 14 1 -0.001688349 0.001902526 -0.000923075 15 16 0.004783048 -0.000711853 -0.001270287 16 8 -0.005312104 -0.001213742 0.005459378 17 8 -0.000343718 0.000704085 0.000014749 18 1 0.001929101 -0.000334005 0.003640640 19 1 0.001131925 -0.000008885 -0.000180409 ------------------------------------------------------------------- Cartesian Forces: Max 0.013482198 RMS 0.004657276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011655407 RMS 0.002324721 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 --- -0.06806 0.00429 0.00555 0.00896 0.01118 Eigenvalues --- 0.01188 0.01249 0.01607 0.01724 0.02185 Eigenvalues --- 0.02271 0.02639 0.02674 0.02763 0.02954 Eigenvalues --- 0.03140 0.03464 0.03548 0.03805 0.04483 Eigenvalues --- 0.04662 0.04793 0.05310 0.06241 0.09416 Eigenvalues --- 0.10319 0.10478 0.10904 0.11431 0.11522 Eigenvalues --- 0.14870 0.15257 0.15922 0.25710 0.25793 Eigenvalues --- 0.26145 0.26301 0.26938 0.27056 0.27657 Eigenvalues --- 0.28121 0.30988 0.37217 0.39572 0.46802 Eigenvalues --- 0.50213 0.51355 0.51907 0.53579 0.54230 Eigenvalues --- 0.70581 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.60649 0.57429 0.20849 0.20047 -0.17813 D12 D9 A28 A22 D13 1 -0.16768 -0.16337 -0.14218 -0.09181 -0.08671 RFO step: Lambda0=5.157015599D-05 Lambda=-5.83193750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07929974 RMS(Int)= 0.00491819 Iteration 2 RMS(Cart)= 0.00490882 RMS(Int)= 0.00077080 Iteration 3 RMS(Cart)= 0.00001059 RMS(Int)= 0.00077075 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73776 0.01076 0.00000 0.02069 0.02001 2.75777 R2 2.76488 -0.00452 0.00000 -0.01233 -0.01241 2.75247 R3 2.60210 -0.00435 0.00000 -0.00071 -0.00094 2.60116 R4 2.76682 -0.00365 0.00000 -0.01339 -0.01344 2.75338 R5 2.60776 -0.00258 0.00000 -0.00530 -0.00561 2.60215 R6 2.54168 0.01099 0.00000 0.01790 0.01798 2.55966 R7 2.05985 -0.00007 0.00000 -0.00037 -0.00037 2.05948 R8 2.75242 -0.00317 0.00000 -0.01530 -0.01517 2.73726 R9 2.05933 0.00008 0.00000 -0.00038 -0.00038 2.05895 R10 2.54071 0.01166 0.00000 0.01894 0.01900 2.55971 R11 2.05944 0.00010 0.00000 -0.00042 -0.00042 2.05902 R12 2.05931 -0.00002 0.00000 -0.00001 -0.00001 2.05929 R13 2.05578 -0.00019 0.00000 -0.00100 -0.00100 2.05478 R14 4.48758 0.00213 0.00000 -0.02209 -0.02202 4.46555 R15 2.04194 0.00034 0.00000 0.00330 0.00330 2.04524 R16 2.04979 0.00117 0.00000 0.00283 0.00283 2.05262 R17 4.43764 0.00429 0.00000 0.02710 0.02769 4.46532 R18 2.04461 -0.00017 0.00000 0.00182 0.00182 2.04643 R19 2.69307 0.00145 0.00000 0.00051 0.00051 2.69358 R20 2.68564 0.00030 0.00000 0.00707 0.00707 2.69271 A1 2.06691 0.00004 0.00000 -0.00560 -0.00536 2.06155 A2 2.05446 0.00132 0.00000 0.02335 0.02214 2.07659 A3 2.14746 -0.00142 0.00000 -0.01894 -0.01799 2.12947 A4 2.05837 0.00037 0.00000 0.00064 0.00074 2.05912 A5 2.07378 -0.00102 0.00000 0.00978 0.00829 2.08208 A6 2.12353 0.00087 0.00000 -0.00096 -0.00039 2.12314 A7 2.11455 -0.00015 0.00000 0.00306 0.00288 2.11744 A8 2.04387 -0.00039 0.00000 0.00130 0.00138 2.04525 A9 2.12474 0.00054 0.00000 -0.00441 -0.00433 2.12041 A10 2.10780 -0.00021 0.00000 -0.00209 -0.00208 2.10572 A11 2.12388 0.00063 0.00000 -0.00161 -0.00162 2.12226 A12 2.05145 -0.00041 0.00000 0.00374 0.00373 2.05518 A13 2.10676 -0.00001 0.00000 -0.00114 -0.00116 2.10560 A14 2.05194 -0.00052 0.00000 0.00332 0.00333 2.05527 A15 2.12449 0.00054 0.00000 -0.00218 -0.00218 2.12231 A16 2.11176 -0.00003 0.00000 0.00503 0.00480 2.11656 A17 2.04379 -0.00051 0.00000 0.00140 0.00151 2.04530 A18 2.12742 0.00054 0.00000 -0.00635 -0.00624 2.12118 A19 2.14428 -0.00104 0.00000 0.00443 0.00455 2.14883 A20 1.55547 0.00021 0.00000 0.03037 0.02977 1.58525 A21 2.15891 0.00022 0.00000 -0.02272 -0.02246 2.13645 A22 1.48686 -0.00114 0.00000 -0.02412 -0.02404 1.46282 A23 1.91995 0.00114 0.00000 0.02261 0.02230 1.94226 A24 2.00002 -0.00029 0.00000 -0.01936 -0.01887 1.98114 A25 2.13159 0.00034 0.00000 0.01746 0.01726 2.14885 A26 1.57827 -0.00021 0.00000 0.01063 0.01066 1.58894 A27 2.13313 -0.00001 0.00000 -0.00793 -0.00788 2.12526 A28 1.48137 0.00013 0.00000 -0.02087 -0.02064 1.46073 A29 1.96765 -0.00058 0.00000 -0.01098 -0.01084 1.95681 A30 1.95364 0.00093 0.00000 0.01727 0.01710 1.97074 A31 1.24574 0.00120 0.00000 0.02439 0.02254 1.26828 A32 1.88425 0.00305 0.00000 0.07921 0.07528 1.95952 A33 1.94903 -0.00064 0.00000 -0.05214 -0.05237 1.89666 A34 1.78827 0.00338 0.00000 0.12675 0.12455 1.91281 A35 2.05132 -0.00084 0.00000 -0.09797 -0.09840 1.95291 A36 2.27565 -0.00347 0.00000 -0.04069 -0.03813 2.23752 D1 -0.00731 0.00032 0.00000 0.00576 0.00584 -0.00147 D2 -2.90343 -0.00079 0.00000 -0.03557 -0.03572 -2.93915 D3 2.95862 -0.00018 0.00000 -0.00341 -0.00329 2.95533 D4 0.06250 -0.00129 0.00000 -0.04474 -0.04485 0.01765 D5 -0.00679 -0.00023 0.00000 -0.01243 -0.01252 -0.01931 D6 -3.12669 -0.00051 0.00000 -0.01614 -0.01617 3.14033 D7 -2.96276 0.00000 0.00000 -0.00735 -0.00743 -2.97019 D8 0.20052 -0.00028 0.00000 -0.01106 -0.01108 0.18945 D9 0.57923 0.00020 0.00000 0.04845 0.04837 0.62760 D10 -0.88164 0.00134 0.00000 0.05784 0.05798 -0.82366 D11 -2.96457 0.00145 0.00000 0.06727 0.06746 -2.89711 D12 -2.74675 -0.00015 0.00000 0.04055 0.04045 -2.70629 D13 2.07557 0.00098 0.00000 0.04994 0.05006 2.12563 D14 -0.00736 0.00110 0.00000 0.05936 0.05954 0.05218 D15 0.02156 -0.00035 0.00000 0.00122 0.00120 0.02276 D16 -3.12759 -0.00034 0.00000 -0.00577 -0.00572 -3.13331 D17 2.91030 0.00051 0.00000 0.04538 0.04508 2.95538 D18 -0.23885 0.00052 0.00000 0.03839 0.03816 -0.20069 D19 -0.65354 -0.00017 0.00000 0.00398 0.00411 -0.64943 D20 0.81632 -0.00016 0.00000 -0.01496 -0.01457 0.80175 D21 2.84972 0.00082 0.00000 0.01117 0.01131 2.86103 D22 2.74307 -0.00124 0.00000 -0.03926 -0.03925 2.70381 D23 -2.07026 -0.00123 0.00000 -0.05820 -0.05793 -2.12819 D24 -0.03686 -0.00025 0.00000 -0.03208 -0.03205 -0.06891 D25 -0.02144 0.00023 0.00000 -0.00219 -0.00222 -0.02366 D26 3.13146 0.00009 0.00000 -0.00642 -0.00637 3.12508 D27 3.12806 0.00022 0.00000 0.00510 0.00497 3.13303 D28 -0.00223 0.00008 0.00000 0.00087 0.00082 -0.00141 D29 0.00667 -0.00012 0.00000 -0.00448 -0.00441 0.00226 D30 -3.13493 0.00005 0.00000 -0.00017 -0.00010 -3.13503 D31 3.13741 0.00003 0.00000 -0.00044 -0.00044 3.13697 D32 -0.00419 0.00020 0.00000 0.00386 0.00386 -0.00032 D33 0.00768 0.00010 0.00000 0.01176 0.01183 0.01950 D34 3.12653 0.00037 0.00000 0.01576 0.01573 -3.14093 D35 -3.13391 -0.00008 0.00000 0.00727 0.00735 -3.12656 D36 -0.01506 0.00020 0.00000 0.01127 0.01126 -0.00380 D37 0.96508 -0.00087 0.00000 -0.05540 -0.05470 0.91038 D38 -0.73619 -0.00400 0.00000 -0.17721 -0.17881 -0.91500 D39 2.93757 -0.00132 0.00000 -0.14525 -0.14449 2.79307 D40 -1.18309 0.00011 0.00000 -0.05827 -0.05738 -1.24047 D41 -2.88437 -0.00301 0.00000 -0.18007 -0.18149 -3.06586 D42 0.78939 -0.00033 0.00000 -0.14812 -0.14717 0.64222 D43 -3.09980 -0.00060 0.00000 -0.07072 -0.07011 3.11328 D44 1.48211 -0.00373 0.00000 -0.19253 -0.19421 1.28789 D45 -1.12732 -0.00104 0.00000 -0.16058 -0.15990 -1.28722 D46 -0.93685 0.00008 0.00000 0.03491 0.03431 -0.90254 D47 0.89569 0.00251 0.00000 0.08588 0.08812 0.98381 D48 -2.77458 0.00010 0.00000 0.06350 0.06299 -2.71159 D49 1.19648 0.00043 0.00000 0.05238 0.05150 1.24799 D50 3.02902 0.00286 0.00000 0.10334 0.10531 3.13434 D51 -0.64125 0.00046 0.00000 0.08096 0.08019 -0.56106 D52 -3.12368 -0.00008 0.00000 0.03339 0.03240 -3.09128 D53 -1.29114 0.00235 0.00000 0.08436 0.08621 -1.20493 D54 1.32178 -0.00005 0.00000 0.06198 0.06109 1.38286 Item Value Threshold Converged? Maximum Force 0.011655 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.496980 0.001800 NO RMS Displacement 0.079586 0.001200 NO Predicted change in Energy=-3.772321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797027 -0.715352 -0.482060 2 6 0 0.828413 0.742987 -0.437841 3 6 0 2.012191 1.384658 0.118798 4 6 0 3.066359 0.656852 0.558952 5 6 0 3.034150 -0.790615 0.514995 6 6 0 1.950229 -1.442644 0.030484 7 6 0 -0.385446 -1.347862 -0.792500 8 6 0 -0.327048 1.449608 -0.686276 9 1 0 2.018557 2.473935 0.152825 10 1 0 3.959947 1.132457 0.961967 11 1 0 3.905287 -1.329118 0.886924 12 1 0 1.910186 -2.530931 -0.008766 13 1 0 -1.099160 -0.953445 -1.511776 14 1 0 -1.060477 1.146152 -1.427781 15 16 0 -1.558266 0.020031 0.736375 16 8 0 -0.966778 0.010987 2.033206 17 8 0 -2.942507 -0.001742 0.399035 18 1 0 -0.537212 -2.406876 -0.628749 19 1 0 -0.424405 2.494888 -0.420508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459347 0.000000 3 C 2.499539 1.457024 0.000000 4 C 2.848950 2.451411 1.354513 0.000000 5 C 2.450408 2.850457 2.435813 1.448493 0.000000 6 C 1.456547 2.500956 2.829359 2.435756 1.354539 7 C 1.376476 2.443540 3.747772 4.214292 3.703202 8 C 2.447918 1.376998 2.474753 3.700576 4.214179 9 H 3.473726 2.182089 1.089827 2.136497 3.438006 10 H 3.937470 3.452195 2.137356 1.089550 2.180617 11 H 3.451391 3.939007 3.396824 2.180698 1.089585 12 H 2.181618 3.474605 3.918994 3.438168 2.136895 13 H 2.170836 2.783299 4.219716 4.922653 4.606361 14 H 2.794621 2.170352 3.448199 4.606223 4.928632 15 S 2.751868 2.756389 3.871920 4.671635 4.668665 16 O 3.156762 3.140798 3.798182 4.342437 4.353729 17 O 3.907645 3.933805 5.152637 6.046965 6.029610 18 H 2.159390 3.438461 4.629688 4.876760 4.083512 19 H 3.435306 2.153836 2.731384 4.064868 4.861204 6 7 8 9 10 6 C 0.000000 7 C 2.478238 0.000000 8 C 3.750314 2.800095 0.000000 9 H 3.919085 4.612917 2.693548 0.000000 10 H 3.396729 5.302129 4.603869 2.494648 0.000000 11 H 2.137435 4.607733 5.301786 4.308348 2.463325 12 H 1.089731 2.698855 4.616159 5.008647 4.308625 13 H 3.452051 1.087340 2.655611 4.923209 6.005410 14 H 4.229982 2.660706 1.086201 3.706990 5.560192 15 S 3.866165 2.363069 2.362948 4.376738 5.633742 16 O 3.825294 3.188893 3.142367 4.302810 5.165062 17 O 5.113794 3.125757 3.181972 5.549933 7.017633 18 H 2.748035 1.082293 3.862635 5.564632 5.939839 19 H 4.620220 3.860910 1.082923 2.509425 4.794788 11 12 13 14 15 11 H 0.000000 12 H 2.495404 0.000000 13 H 5.562318 3.715328 0.000000 14 H 6.011957 4.935522 2.101633 0.000000 15 S 5.629678 4.369531 2.492512 2.489882 0.000000 16 O 5.181396 4.348324 3.676215 3.643599 1.425381 17 O 6.992299 5.487416 2.820437 2.863033 1.424920 18 H 4.816080 2.527751 1.791084 3.679167 2.965803 19 H 5.922722 5.556861 3.679288 1.799521 2.957860 16 17 18 19 16 O 0.000000 17 O 2.564017 0.000000 18 H 3.621684 3.553372 0.000000 19 H 3.533362 3.639458 4.907482 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643195 -0.743354 -0.657301 2 6 0 0.652414 0.715627 -0.688661 3 6 0 1.790306 1.404932 -0.094542 4 6 0 2.824316 0.718594 0.448109 5 6 0 2.814115 -0.729531 0.479103 6 6 0 1.771483 -1.423767 -0.036389 7 6 0 -0.508973 -1.410657 -1.006447 8 6 0 -0.494435 1.389130 -1.045388 9 1 0 1.780088 2.494458 -0.118030 10 1 0 3.684462 1.229274 0.879938 11 1 0 3.667246 -1.233433 0.932366 12 1 0 1.748409 -2.513134 -0.020247 13 1 0 -1.181290 -1.066128 -1.788494 14 1 0 -1.175784 1.035345 -1.813784 15 16 0 -1.793478 0.015490 0.372048 16 8 0 -1.284498 0.083843 1.701701 17 8 0 -3.153403 -0.046729 -0.048821 18 1 0 -0.656672 -2.462060 -0.796460 19 1 0 -0.622127 2.445090 -0.842002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049964 0.7119979 0.6658677 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 338.5035889955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.014606 0.010143 -0.001005 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.448170656296E-02 A.U. after 18 cycles NFock= 17 Conv=0.22D-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 -0.001272383 -0.001216508 -0.000496544 2 6 -0.000851359 0.001504278 0.002259703 3 6 -0.000782653 0.000336003 -0.001132754 4 6 0.000595044 -0.000771096 0.000389689 5 6 0.000724894 0.000706835 0.000150207 6 6 -0.000963171 -0.000244656 -0.001205952 7 6 0.000584599 0.000790395 -0.000947282 8 6 0.000483218 -0.001202957 -0.000792483 9 1 -0.000050964 -0.000014529 0.000002599 10 1 0.000030798 -0.000034717 -0.000001280 11 1 0.000026331 0.000035043 0.000002668 12 1 -0.000146825 0.000003011 0.000195069 13 1 -0.000334681 -0.000576880 0.000214955 14 1 -0.000487297 0.000938835 -0.000060331 15 16 0.001755604 -0.000304713 0.000006352 16 8 -0.001061554 -0.000383801 0.000660225 17 8 0.000246474 0.000521833 -0.000880527 18 1 0.000977199 0.000008018 0.001415074 19 1 0.000526725 -0.000094394 0.000220613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259703 RMS 0.000762917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001663061 RMS 0.000372028 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06777 0.00419 0.00689 0.00899 0.01121 Eigenvalues --- 0.01149 0.01237 0.01569 0.01725 0.02157 Eigenvalues --- 0.02250 0.02618 0.02662 0.02763 0.02957 Eigenvalues --- 0.03125 0.03474 0.03594 0.03812 0.04360 Eigenvalues --- 0.04664 0.04838 0.05341 0.06267 0.09635 Eigenvalues --- 0.10269 0.10469 0.10904 0.11439 0.11535 Eigenvalues --- 0.14913 0.15292 0.15993 0.25713 0.25794 Eigenvalues --- 0.26152 0.26327 0.26965 0.27058 0.27668 Eigenvalues --- 0.28121 0.31966 0.37542 0.39637 0.47311 Eigenvalues --- 0.50215 0.51362 0.51990 0.53660 0.54233 Eigenvalues --- 0.70944 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.61117 0.56691 0.20797 0.19734 -0.17997 D12 D9 A28 A22 D13 1 -0.17047 -0.16461 -0.14172 -0.09708 -0.08632 RFO step: Lambda0=4.922069485D-06 Lambda=-7.61492317D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03799554 RMS(Int)= 0.00108919 Iteration 2 RMS(Cart)= 0.00110926 RMS(Int)= 0.00010683 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00010683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75777 0.00092 0.00000 -0.00118 -0.00129 2.75648 R2 2.75247 -0.00067 0.00000 0.00180 0.00179 2.75427 R3 2.60116 -0.00166 0.00000 -0.00543 -0.00546 2.59570 R4 2.75338 -0.00052 0.00000 0.00163 0.00163 2.75500 R5 2.60215 -0.00092 0.00000 -0.00484 -0.00492 2.59723 R6 2.55966 0.00087 0.00000 -0.00061 -0.00060 2.55906 R7 2.05948 -0.00001 0.00000 0.00013 0.00013 2.05960 R8 2.73726 -0.00033 0.00000 0.00009 0.00010 2.73736 R9 2.05895 0.00001 0.00000 -0.00001 -0.00001 2.05894 R10 2.55971 0.00085 0.00000 -0.00087 -0.00087 2.55884 R11 2.05902 0.00000 0.00000 -0.00005 -0.00005 2.05897 R12 2.05929 0.00000 0.00000 0.00026 0.00026 2.05955 R13 2.05478 -0.00013 0.00000 -0.00285 -0.00285 2.05193 R14 4.46555 -0.00043 0.00000 -0.00351 -0.00349 4.46207 R15 2.04524 0.00007 0.00000 0.00373 0.00373 2.04897 R16 2.05262 0.00011 0.00000 -0.00083 -0.00083 2.05179 R17 4.46532 -0.00017 0.00000 0.01879 0.01890 4.48422 R18 2.04643 -0.00008 0.00000 0.00177 0.00177 2.04820 R19 2.69358 0.00016 0.00000 -0.00240 -0.00240 2.69118 R20 2.69271 -0.00004 0.00000 0.00123 0.00123 2.69394 A1 2.06155 0.00004 0.00000 -0.00133 -0.00131 2.06024 A2 2.07659 0.00034 0.00000 0.00816 0.00803 2.08462 A3 2.12947 -0.00037 0.00000 -0.00728 -0.00717 2.12230 A4 2.05912 0.00002 0.00000 -0.00060 -0.00058 2.05854 A5 2.08208 -0.00006 0.00000 0.00764 0.00744 2.08952 A6 2.12314 0.00012 0.00000 -0.00380 -0.00377 2.11937 A7 2.11744 -0.00003 0.00000 0.00144 0.00142 2.11886 A8 2.04525 -0.00003 0.00000 -0.00077 -0.00076 2.04449 A9 2.12041 0.00006 0.00000 -0.00073 -0.00072 2.11969 A10 2.10572 -0.00002 0.00000 -0.00078 -0.00079 2.10492 A11 2.12226 0.00006 0.00000 0.00032 0.00032 2.12259 A12 2.05518 -0.00003 0.00000 0.00047 0.00048 2.05566 A13 2.10560 -0.00001 0.00000 -0.00084 -0.00086 2.10475 A14 2.05527 -0.00004 0.00000 0.00045 0.00046 2.05572 A15 2.12231 0.00005 0.00000 0.00039 0.00040 2.12271 A16 2.11656 0.00001 0.00000 0.00186 0.00183 2.11839 A17 2.04530 -0.00006 0.00000 -0.00083 -0.00081 2.04449 A18 2.12118 0.00005 0.00000 -0.00104 -0.00102 2.12016 A19 2.14883 0.00005 0.00000 0.01932 0.01935 2.16818 A20 1.58525 -0.00009 0.00000 0.01390 0.01380 1.59904 A21 2.13645 -0.00022 0.00000 -0.02290 -0.02292 2.11353 A22 1.46282 -0.00008 0.00000 -0.00775 -0.00789 1.45493 A23 1.94226 0.00026 0.00000 0.00753 0.00749 1.94975 A24 1.98114 -0.00005 0.00000 -0.01212 -0.01204 1.96910 A25 2.14885 0.00034 0.00000 0.01507 0.01502 2.16386 A26 1.58894 -0.00027 0.00000 0.00347 0.00346 1.59239 A27 2.12526 -0.00016 0.00000 -0.00844 -0.00846 2.11679 A28 1.46073 0.00023 0.00000 -0.01876 -0.01864 1.44210 A29 1.95681 -0.00022 0.00000 -0.00392 -0.00386 1.95294 A30 1.97074 0.00026 0.00000 0.01073 0.01077 1.98151 A31 1.26828 0.00018 0.00000 0.00566 0.00538 1.27366 A32 1.95952 0.00027 0.00000 0.00944 0.00892 1.96844 A33 1.89666 -0.00019 0.00000 -0.01834 -0.01855 1.87811 A34 1.91281 0.00051 0.00000 0.05443 0.05446 1.96727 A35 1.95291 -0.00054 0.00000 -0.06424 -0.06431 1.88860 A36 2.23752 -0.00010 0.00000 0.00936 0.00979 2.24732 D1 -0.00147 0.00010 0.00000 0.00172 0.00174 0.00027 D2 -2.93915 -0.00032 0.00000 -0.01512 -0.01513 -2.95427 D3 2.95533 0.00011 0.00000 -0.00172 -0.00170 2.95363 D4 0.01765 -0.00030 0.00000 -0.01856 -0.01857 -0.00092 D5 -0.01931 -0.00004 0.00000 -0.00837 -0.00840 -0.02772 D6 3.14033 -0.00011 0.00000 -0.00812 -0.00813 3.13219 D7 -2.97019 -0.00013 0.00000 -0.00657 -0.00659 -2.97679 D8 0.18945 -0.00020 0.00000 -0.00632 -0.00633 0.18312 D9 0.62760 0.00005 0.00000 0.02212 0.02218 0.64978 D10 -0.82366 0.00021 0.00000 0.02351 0.02359 -0.80007 D11 -2.89711 0.00042 0.00000 0.03671 0.03676 -2.86035 D12 -2.70629 0.00012 0.00000 0.01928 0.01933 -2.68696 D13 2.12563 0.00027 0.00000 0.02067 0.02074 2.14638 D14 0.05218 0.00049 0.00000 0.03388 0.03391 0.08610 D15 0.02276 -0.00013 0.00000 0.00491 0.00491 0.02767 D16 -3.13331 -0.00012 0.00000 0.00112 0.00114 -3.13217 D17 2.95538 0.00027 0.00000 0.02358 0.02347 2.97885 D18 -0.20069 0.00028 0.00000 0.01979 0.01970 -0.18099 D19 -0.64943 0.00003 0.00000 0.01528 0.01532 -0.63411 D20 0.80175 0.00011 0.00000 -0.00578 -0.00578 0.79597 D21 2.86103 0.00018 0.00000 0.00690 0.00687 2.86790 D22 2.70381 -0.00039 0.00000 -0.00264 -0.00260 2.70122 D23 -2.12819 -0.00031 0.00000 -0.02370 -0.02370 -2.15189 D24 -0.06891 -0.00023 0.00000 -0.01103 -0.01105 -0.07996 D25 -0.02366 0.00010 0.00000 -0.00520 -0.00522 -0.02888 D26 3.12508 0.00003 0.00000 -0.00706 -0.00706 3.11802 D27 3.13303 0.00009 0.00000 -0.00124 -0.00129 3.13174 D28 -0.00141 0.00002 0.00000 -0.00311 -0.00313 -0.00454 D29 0.00226 -0.00003 0.00000 -0.00155 -0.00153 0.00072 D30 -3.13503 -0.00002 0.00000 -0.00136 -0.00134 -3.13638 D31 3.13697 0.00004 0.00000 0.00024 0.00024 3.13720 D32 -0.00032 0.00005 0.00000 0.00044 0.00043 0.00011 D33 0.01950 -0.00001 0.00000 0.00842 0.00843 0.02794 D34 -3.14093 0.00007 0.00000 0.00816 0.00816 -3.13277 D35 -3.12656 -0.00001 0.00000 0.00822 0.00823 -3.11833 D36 -0.00380 0.00006 0.00000 0.00796 0.00796 0.00415 D37 0.91038 -0.00011 0.00000 -0.02354 -0.02351 0.88687 D38 -0.91500 -0.00068 0.00000 -0.08341 -0.08352 -0.99852 D39 2.79307 -0.00061 0.00000 -0.08734 -0.08717 2.70590 D40 -1.24047 -0.00018 0.00000 -0.04175 -0.04172 -1.28220 D41 -3.06586 -0.00075 0.00000 -0.10162 -0.10174 3.11559 D42 0.64222 -0.00068 0.00000 -0.10554 -0.10539 0.53683 D43 3.11328 -0.00043 0.00000 -0.04611 -0.04610 3.06717 D44 1.28789 -0.00100 0.00000 -0.10598 -0.10612 1.18178 D45 -1.28722 -0.00093 0.00000 -0.10991 -0.10977 -1.39699 D46 -0.90254 0.00004 0.00000 0.01775 0.01769 -0.88486 D47 0.98381 0.00028 0.00000 0.01797 0.01824 1.00204 D48 -2.71159 0.00007 0.00000 0.02166 0.02148 -2.69011 D49 1.24799 0.00041 0.00000 0.03347 0.03343 1.28142 D50 3.13434 0.00065 0.00000 0.03368 0.03398 -3.11487 D51 -0.56106 0.00044 0.00000 0.03738 0.03722 -0.52384 D52 -3.09128 0.00028 0.00000 0.02201 0.02191 -3.06937 D53 -1.20493 0.00051 0.00000 0.02222 0.02246 -1.18247 D54 1.38286 0.00030 0.00000 0.02591 0.02570 1.40856 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.203361 0.001800 NO RMS Displacement 0.037932 0.001200 NO Predicted change in Energy=-4.120884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796774 -0.713552 -0.472954 2 6 0 0.826295 0.743958 -0.422978 3 6 0 2.016658 1.384892 0.122613 4 6 0 3.079746 0.658408 0.542025 5 6 0 3.049497 -0.788981 0.492650 6 6 0 1.957920 -1.439922 0.025462 7 6 0 -0.381238 -1.355235 -0.768370 8 6 0 -0.321467 1.457681 -0.672391 9 1 0 2.021031 2.474062 0.162098 10 1 0 3.979574 1.134594 0.930185 11 1 0 3.928058 -1.327704 0.846275 12 1 0 1.916497 -2.528410 -0.010503 13 1 0 -1.110378 -0.993249 -1.486950 14 1 0 -1.068622 1.168630 -1.405253 15 16 0 -1.582840 0.018029 0.730187 16 8 0 -1.074392 -0.039125 2.059214 17 8 0 -2.939779 0.047937 0.294216 18 1 0 -0.509342 -2.412498 -0.564857 19 1 0 -0.402948 2.504456 -0.403369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458665 0.000000 3 C 2.499256 1.457885 0.000000 4 C 2.850336 2.452874 1.354194 0.000000 5 C 2.452110 2.851474 2.435037 1.448546 0.000000 6 C 1.457496 2.500201 2.827094 2.434814 1.354079 7 C 1.373587 2.446230 3.748606 4.213111 3.698751 8 C 2.450406 1.374397 2.470660 3.698905 4.215236 9 H 3.473180 2.182423 1.089895 2.135843 3.437216 10 H 3.938865 3.453522 2.137256 1.089547 2.180967 11 H 3.452895 3.940015 3.396367 2.181018 1.089560 12 H 2.182052 3.473768 3.916845 3.437185 2.135993 13 H 2.177992 2.810805 4.245539 4.939823 4.611410 14 H 2.809180 2.176217 3.449651 4.610984 4.938945 15 S 2.765018 2.767796 3.897929 4.710117 4.708103 16 O 3.219937 3.222904 3.915717 4.477196 4.474692 17 O 3.889762 3.896425 5.136454 6.055474 6.050722 18 H 2.144949 3.430345 4.612316 4.851516 4.052094 19 H 3.435077 2.147273 2.717458 4.053495 4.854787 6 7 8 9 10 6 C 0.000000 7 C 2.471640 0.000000 8 C 3.752161 2.815188 0.000000 9 H 3.916877 4.615212 2.686391 0.000000 10 H 3.396136 5.301039 4.601260 2.493998 0.000000 11 H 2.137234 4.601942 5.303129 4.307932 2.464265 12 H 1.089869 2.688919 4.619037 5.006540 4.307990 13 H 3.449835 1.085834 2.700545 4.954526 6.023111 14 H 4.243990 2.692213 1.085761 3.702255 5.562348 15 S 3.893487 2.361223 2.372948 4.398035 5.676898 16 O 3.910665 3.194971 3.204527 4.415518 5.309887 17 O 5.125760 3.105497 3.126862 5.523873 7.032974 18 H 2.716940 1.084267 3.876229 5.550651 5.913322 19 H 4.616895 3.876972 1.083859 2.489247 4.781359 11 12 13 14 15 11 H 0.000000 12 H 2.494422 0.000000 13 H 5.562521 3.701160 0.000000 14 H 6.022281 4.952208 2.163825 0.000000 15 S 5.674017 4.390710 2.482257 2.479598 0.000000 16 O 5.306238 4.407458 3.672455 3.668956 1.424113 17 O 7.025976 5.505800 2.757413 2.765027 1.425569 18 H 4.781066 2.491071 1.796042 3.720691 2.955842 19 H 5.916475 5.555530 3.729416 1.797588 2.976477 16 17 18 19 16 O 0.000000 17 O 2.569526 0.000000 18 H 3.583006 3.563534 0.000000 19 H 3.603465 3.599531 4.920756 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653090 -0.724908 -0.658171 2 6 0 0.656857 0.733737 -0.651502 3 6 0 1.800755 1.411267 -0.053270 4 6 0 2.846696 0.716215 0.453436 5 6 0 2.842007 -0.732309 0.447011 6 6 0 1.791950 -1.415783 -0.066578 7 6 0 -0.494095 -1.395501 -1.006040 8 6 0 -0.484003 1.419641 -0.993469 9 1 0 1.785786 2.501042 -0.047249 10 1 0 3.713044 1.219345 0.881705 11 1 0 3.705005 -1.244883 0.870856 12 1 0 1.769715 -2.505414 -0.071404 13 1 0 -1.182452 -1.067860 -1.779249 14 1 0 -1.179363 1.095893 -1.761934 15 16 0 -1.808063 0.000814 0.372063 16 8 0 -1.382785 -0.007782 1.731168 17 8 0 -3.135425 -0.005896 -0.147852 18 1 0 -0.618271 -2.448282 -0.778297 19 1 0 -0.598326 2.472409 -0.762472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0068753 0.7035894 0.6574477 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 337.9368120389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.013601 0.003992 -0.000720 Ang= -1.63 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) = 0.404893055776E-02 A.U. after 17 cycles NFock= 16 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 0.000247850 0.000054943 0.000702579 2 6 0.000047978 0.001375483 0.000754866 3 6 -0.000557371 0.000431379 -0.000784561 4 6 0.000564725 -0.000531372 0.000220220 5 6 0.000765743 0.000595634 0.000234082 6 6 -0.000795682 -0.000417879 -0.000785568 7 6 -0.000717187 -0.001916185 -0.000270282 8 6 0.000285297 0.000095305 -0.000299088 9 1 -0.000040263 0.000003269 -0.000009522 10 1 -0.000002328 -0.000055402 0.000089995 11 1 0.000005845 0.000050398 0.000086392 12 1 -0.000041727 -0.000012950 0.000013772 13 1 0.000016518 0.000105081 -0.000013096 14 1 -0.000034650 0.000351534 -0.000168384 15 16 0.000538724 -0.000063114 -0.000025264 16 8 -0.000541422 0.000018355 0.000149313 17 8 0.000344022 0.000123747 0.000055862 18 1 -0.000046438 -0.000073054 -0.000092440 19 1 -0.000039635 -0.000135174 0.000141125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916185 RMS 0.000470851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266227 RMS 0.000264969 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 --- -0.06354 0.00436 0.00634 0.00820 0.01086 Eigenvalues --- 0.01126 0.01228 0.01542 0.01729 0.02158 Eigenvalues --- 0.02304 0.02616 0.02703 0.02785 0.02958 Eigenvalues --- 0.03160 0.03485 0.03670 0.03806 0.04143 Eigenvalues --- 0.04606 0.04768 0.05315 0.05947 0.09720 Eigenvalues --- 0.10055 0.10475 0.10904 0.11441 0.11542 Eigenvalues --- 0.14929 0.15301 0.16021 0.25714 0.25794 Eigenvalues --- 0.26155 0.26334 0.26976 0.27061 0.27671 Eigenvalues --- 0.28121 0.32268 0.37611 0.39628 0.47405 Eigenvalues --- 0.50212 0.51358 0.52013 0.53670 0.54232 Eigenvalues --- 0.71054 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 0.62323 0.55316 0.19765 0.19020 -0.18202 A31 D9 A28 A22 D13 1 -0.18108 -0.17781 -0.13102 -0.10789 -0.08554 RFO step: Lambda0=1.095103825D-06 Lambda=-1.17707381D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01527695 RMS(Int)= 0.00017096 Iteration 2 RMS(Cart)= 0.00017465 RMS(Int)= 0.00003611 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75648 0.00127 0.00000 0.00094 0.00093 2.75741 R2 2.75427 -0.00023 0.00000 -0.00067 -0.00067 2.75360 R3 2.59570 0.00107 0.00000 0.00339 0.00340 2.59910 R4 2.75500 -0.00022 0.00000 -0.00098 -0.00098 2.75402 R5 2.59723 -0.00021 0.00000 -0.00034 -0.00035 2.59688 R6 2.55906 0.00076 0.00000 0.00146 0.00146 2.56052 R7 2.05960 0.00000 0.00000 0.00004 0.00004 2.05964 R8 2.73736 -0.00015 0.00000 -0.00132 -0.00132 2.73604 R9 2.05894 0.00001 0.00000 -0.00001 -0.00001 2.05893 R10 2.55884 0.00098 0.00000 0.00177 0.00177 2.56061 R11 2.05897 0.00001 0.00000 -0.00006 -0.00006 2.05891 R12 2.05955 0.00001 0.00000 0.00014 0.00014 2.05970 R13 2.05193 0.00003 0.00000 -0.00051 -0.00051 2.05142 R14 4.46207 0.00025 0.00000 0.02504 0.02507 4.48713 R15 2.04897 0.00006 0.00000 -0.00160 -0.00160 2.04737 R16 2.05179 0.00004 0.00000 -0.00010 -0.00010 2.05169 R17 4.48422 0.00024 0.00000 -0.00483 -0.00485 4.47938 R18 2.04820 -0.00009 0.00000 0.00044 0.00044 2.04863 R19 2.69118 -0.00005 0.00000 -0.00073 -0.00073 2.69045 R20 2.69394 -0.00034 0.00000 0.00001 0.00001 2.69395 A1 2.06024 -0.00012 0.00000 -0.00068 -0.00069 2.05955 A2 2.08462 0.00037 0.00000 0.00908 0.00904 2.09366 A3 2.12230 -0.00023 0.00000 -0.00610 -0.00613 2.11617 A4 2.05854 0.00006 0.00000 0.00015 0.00016 2.05870 A5 2.08952 -0.00001 0.00000 0.00275 0.00270 2.09222 A6 2.11937 -0.00004 0.00000 -0.00206 -0.00203 2.11734 A7 2.11886 -0.00002 0.00000 0.00057 0.00056 2.11942 A8 2.04449 -0.00003 0.00000 -0.00063 -0.00063 2.04386 A9 2.11969 0.00005 0.00000 0.00009 0.00010 2.11979 A10 2.10492 0.00003 0.00000 -0.00033 -0.00033 2.10459 A11 2.12259 0.00005 0.00000 0.00072 0.00072 2.12331 A12 2.05566 -0.00008 0.00000 -0.00039 -0.00039 2.05527 A13 2.10475 0.00006 0.00000 -0.00032 -0.00032 2.10442 A14 2.05572 -0.00009 0.00000 -0.00031 -0.00031 2.05541 A15 2.12271 0.00004 0.00000 0.00063 0.00064 2.12334 A16 2.11839 -0.00001 0.00000 0.00076 0.00076 2.11915 A17 2.04449 -0.00003 0.00000 -0.00022 -0.00022 2.04427 A18 2.12016 0.00004 0.00000 -0.00054 -0.00054 2.11962 A19 2.16818 -0.00034 0.00000 -0.00890 -0.00901 2.15917 A20 1.59904 -0.00068 0.00000 -0.00804 -0.00804 1.59100 A21 2.11353 0.00042 0.00000 0.00602 0.00602 2.11956 A22 1.45493 0.00013 0.00000 -0.01273 -0.01279 1.44213 A23 1.94975 -0.00004 0.00000 0.00753 0.00754 1.95729 A24 1.96910 0.00038 0.00000 0.00512 0.00510 1.97420 A25 2.16386 0.00014 0.00000 0.00723 0.00721 2.17108 A26 1.59239 -0.00025 0.00000 0.00492 0.00489 1.59728 A27 2.11679 -0.00001 0.00000 -0.00448 -0.00447 2.11232 A28 1.44210 0.00016 0.00000 0.00108 0.00106 1.44316 A29 1.95294 -0.00012 0.00000 -0.00234 -0.00234 1.95060 A30 1.98151 0.00011 0.00000 -0.00561 -0.00560 1.97591 A31 1.27366 0.00061 0.00000 0.00478 0.00472 1.27838 A32 1.96844 0.00019 0.00000 0.01488 0.01474 1.98318 A33 1.87811 -0.00023 0.00000 -0.01318 -0.01318 1.86493 A34 1.96727 0.00006 0.00000 0.01848 0.01837 1.98564 A35 1.88860 -0.00020 0.00000 -0.02159 -0.02161 1.86699 A36 2.24732 -0.00011 0.00000 -0.00123 -0.00114 2.24618 D1 0.00027 -0.00003 0.00000 0.00474 0.00473 0.00500 D2 -2.95427 -0.00012 0.00000 0.00005 0.00001 -2.95426 D3 2.95363 0.00007 0.00000 0.01743 0.01748 2.97111 D4 -0.00092 -0.00002 0.00000 0.01274 0.01276 0.01184 D5 -0.02772 0.00010 0.00000 -0.00009 -0.00009 -0.02781 D6 3.13219 0.00004 0.00000 -0.00028 -0.00029 3.13190 D7 -2.97679 -0.00007 0.00000 -0.01481 -0.01475 -2.99153 D8 0.18312 -0.00013 0.00000 -0.01499 -0.01494 0.16818 D9 0.64978 -0.00014 0.00000 -0.01943 -0.01941 0.63037 D10 -0.80007 0.00015 0.00000 0.00099 0.00090 -0.79916 D11 -2.86035 0.00000 0.00000 -0.00178 -0.00180 -2.86215 D12 -2.68696 -0.00003 0.00000 -0.00560 -0.00556 -2.69252 D13 2.14638 0.00026 0.00000 0.01482 0.01475 2.16113 D14 0.08610 0.00012 0.00000 0.01205 0.01205 0.09814 D15 0.02767 -0.00007 0.00000 -0.00648 -0.00647 0.02120 D16 -3.13217 -0.00001 0.00000 -0.00431 -0.00431 -3.13648 D17 2.97885 0.00003 0.00000 -0.00116 -0.00114 2.97771 D18 -0.18099 0.00009 0.00000 0.00101 0.00102 -0.17998 D19 -0.63411 -0.00012 0.00000 -0.01373 -0.01373 -0.64784 D20 0.79597 -0.00011 0.00000 -0.00963 -0.00962 0.78635 D21 2.86790 -0.00015 0.00000 -0.01463 -0.01463 2.85327 D22 2.70122 -0.00022 0.00000 -0.01886 -0.01888 2.68234 D23 -2.15189 -0.00021 0.00000 -0.01476 -0.01476 -2.16666 D24 -0.07996 -0.00025 0.00000 -0.01976 -0.01977 -0.09973 D25 -0.02888 0.00010 0.00000 0.00342 0.00341 -0.02547 D26 3.11802 0.00010 0.00000 0.00383 0.00382 3.12184 D27 3.13174 0.00003 0.00000 0.00116 0.00117 3.13291 D28 -0.00454 0.00003 0.00000 0.00157 0.00158 -0.00296 D29 0.00072 -0.00002 0.00000 0.00152 0.00152 0.00224 D30 -3.13638 0.00000 0.00000 0.00134 0.00134 -3.13503 D31 3.13720 -0.00002 0.00000 0.00113 0.00112 3.13833 D32 0.00011 0.00000 0.00000 0.00094 0.00095 0.00106 D33 0.02794 -0.00008 0.00000 -0.00314 -0.00313 0.02480 D34 -3.13277 -0.00001 0.00000 -0.00295 -0.00292 -3.13569 D35 -3.11833 -0.00010 0.00000 -0.00295 -0.00295 -3.12128 D36 0.00415 -0.00003 0.00000 -0.00275 -0.00274 0.00141 D37 0.88687 -0.00022 0.00000 -0.00798 -0.00792 0.87895 D38 -0.99852 -0.00047 0.00000 -0.02719 -0.02722 -1.02574 D39 2.70590 -0.00023 0.00000 -0.02690 -0.02683 2.67906 D40 -1.28220 0.00005 0.00000 -0.00057 -0.00058 -1.28278 D41 3.11559 -0.00020 0.00000 -0.01978 -0.01988 3.09571 D42 0.53683 0.00004 0.00000 -0.01948 -0.01949 0.51733 D43 3.06717 0.00002 0.00000 -0.00375 -0.00372 3.06345 D44 1.18178 -0.00022 0.00000 -0.02297 -0.02302 1.15875 D45 -1.39699 0.00002 0.00000 -0.02267 -0.02264 -1.41963 D46 -0.88486 -0.00023 0.00000 0.00856 0.00853 -0.87632 D47 1.00204 0.00018 0.00000 0.02313 0.02321 1.02525 D48 -2.69011 -0.00019 0.00000 0.01641 0.01638 -2.67373 D49 1.28142 -0.00006 0.00000 0.01510 0.01507 1.29649 D50 -3.11487 0.00035 0.00000 0.02968 0.02975 -3.08512 D51 -0.52384 -0.00002 0.00000 0.02295 0.02292 -0.50092 D52 -3.06937 -0.00012 0.00000 0.01285 0.01282 -3.05655 D53 -1.18247 0.00029 0.00000 0.02743 0.02749 -1.15498 D54 1.40856 -0.00008 0.00000 0.02070 0.02067 1.42923 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.091762 0.001800 NO RMS Displacement 0.015268 0.001200 NO Predicted change in Energy=-5.907325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795396 -0.714948 -0.464355 2 6 0 0.825141 0.743125 -0.416618 3 6 0 2.020595 1.385008 0.115164 4 6 0 3.086449 0.659386 0.531532 5 6 0 3.054825 -0.787471 0.488300 6 6 0 1.959693 -1.439503 0.028287 7 6 0 -0.376598 -1.368496 -0.765997 8 6 0 -0.322107 1.459508 -0.659661 9 1 0 2.026006 2.474386 0.148972 10 1 0 3.988967 1.136065 0.912765 11 1 0 3.934709 -1.325141 0.840134 12 1 0 1.918477 -2.528147 -0.005416 13 1 0 -1.106022 -0.998857 -1.479970 14 1 0 -1.072673 1.184683 -1.394428 15 16 0 -1.591455 0.018628 0.730064 16 8 0 -1.122951 -0.042754 2.073095 17 8 0 -2.935220 0.060590 0.255930 18 1 0 -0.502616 -2.425331 -0.563462 19 1 0 -0.399575 2.503237 -0.377033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459158 0.000000 3 C 2.499355 1.457366 0.000000 4 C 2.851230 2.453470 1.354967 0.000000 5 C 2.453127 2.851858 2.434857 1.447849 0.000000 6 C 1.457142 2.499803 2.826503 2.434783 1.355017 7 C 1.375385 2.454625 3.755631 4.217651 3.699394 8 C 2.452594 1.374210 2.468634 3.698295 4.215496 9 H 3.473100 2.181566 1.089916 2.136614 3.437052 10 H 3.939747 3.454194 2.138371 1.089541 2.180087 11 H 3.453883 3.940376 3.396222 2.180167 1.089528 12 H 2.181656 3.473570 3.916344 3.436981 2.136585 13 H 2.174274 2.809735 4.242994 4.936874 4.607756 14 H 2.821935 2.180088 3.447797 4.613411 4.946747 15 S 2.768002 2.771230 3.910500 4.725757 4.721882 16 O 3.251239 3.257505 3.969116 4.537451 4.529900 17 O 3.877856 3.880528 5.131667 6.057641 6.054242 18 H 2.149434 3.438549 4.620153 4.857559 4.055142 19 H 3.433992 2.144643 2.711073 4.046930 4.848757 6 7 8 9 10 6 C 0.000000 7 C 2.468641 0.000000 8 C 3.752886 2.830527 0.000000 9 H 3.916311 4.623571 2.682815 0.000000 10 H 3.396145 5.305584 4.600271 2.495537 0.000000 11 H 2.138425 4.600968 5.303219 4.307814 2.462874 12 H 1.089945 2.681537 4.620568 5.006070 4.307718 13 H 3.444941 1.085564 2.707580 4.952420 6.020132 14 H 4.255081 2.719958 1.085707 3.694215 5.562886 15 S 3.902473 2.374488 2.370384 4.410719 5.694134 16 O 3.954092 3.221036 3.219643 4.467009 5.372865 17 O 5.124673 3.103734 3.102200 5.518298 7.037929 18 H 2.717534 1.083421 3.890220 5.559561 5.919215 19 H 4.612551 3.891290 1.084090 2.482127 4.774101 11 12 13 14 15 11 H 0.000000 12 H 2.495470 0.000000 13 H 5.558625 3.696029 0.000000 14 H 6.030453 4.966029 2.185470 0.000000 15 S 5.688262 4.398479 2.480963 2.478364 0.000000 16 O 5.361402 4.443834 3.679496 3.678701 1.423726 17 O 7.032601 5.507107 2.735278 2.730632 1.425576 18 H 4.782296 2.486700 1.799698 3.748022 2.971821 19 H 5.909652 5.552143 3.739011 1.796313 2.969769 16 17 18 19 16 O 0.000000 17 O 2.568480 0.000000 18 H 3.607343 3.573341 0.000000 19 H 3.606725 3.577243 4.933169 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656228 -0.725058 -0.648030 2 6 0 0.659105 0.734086 -0.642327 3 6 0 1.807789 1.412709 -0.055888 4 6 0 2.856772 0.718930 0.448334 5 6 0 2.851552 -0.728908 0.446671 6 6 0 1.798586 -1.413773 -0.061556 7 6 0 -0.483457 -1.408251 -1.003063 8 6 0 -0.481942 1.422169 -0.978491 9 1 0 1.793280 2.502527 -0.054539 10 1 0 3.725394 1.222764 0.871118 11 1 0 3.715993 -1.240092 0.869168 12 1 0 1.777347 -2.503506 -0.065075 13 1 0 -1.172048 -1.072747 -1.772302 14 1 0 -1.179803 1.112600 -1.750448 15 16 0 -1.813233 -0.000713 0.371246 16 8 0 -1.429934 -0.014675 1.742334 17 8 0 -3.124718 0.003083 -0.187557 18 1 0 -0.604820 -2.460897 -0.777211 19 1 0 -0.594193 2.472061 -0.732772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029516 0.7000951 0.6538032 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 337.6205276345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000304 0.001986 -0.000239 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401620845730E-02 A.U. after 16 cycles NFock= 15 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 -0.001405909 -0.001958799 -0.000719633 2 6 -0.000732551 0.000462212 0.000214687 3 6 0.000263273 0.000058972 0.000259960 4 6 -0.000164523 0.000305421 0.000010664 5 6 -0.000177014 -0.000315219 -0.000120089 6 6 0.000526789 -0.000046730 0.000166484 7 6 0.001530051 0.001765132 0.000445892 8 6 0.000490343 0.000286091 -0.000085879 9 1 0.000071246 -0.000004963 -0.000003364 10 1 -0.000018508 0.000057385 -0.000043850 11 1 -0.000029859 -0.000047465 -0.000021060 12 1 0.000016264 0.000011827 0.000057730 13 1 -0.000389751 -0.000429622 -0.000142584 14 1 0.000110789 -0.000227525 0.000051738 15 16 -0.000188959 -0.000197484 0.000274898 16 8 0.000039985 0.000052088 -0.000027739 17 8 -0.000042291 0.000054761 0.000029411 18 1 0.000155928 0.000035844 -0.000148853 19 1 -0.000055302 0.000138075 -0.000198411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958799 RMS 0.000505029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706461 RMS 0.000215940 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 --- -0.06073 0.00382 0.00616 0.00831 0.01030 Eigenvalues --- 0.01125 0.01221 0.01527 0.01740 0.02161 Eigenvalues --- 0.02342 0.02605 0.02711 0.02796 0.02953 Eigenvalues --- 0.03164 0.03484 0.03617 0.03876 0.03983 Eigenvalues --- 0.04603 0.04779 0.05310 0.05816 0.09723 Eigenvalues --- 0.10193 0.10446 0.10904 0.11441 0.11551 Eigenvalues --- 0.14941 0.15303 0.16070 0.25720 0.25796 Eigenvalues --- 0.26161 0.26331 0.26996 0.27077 0.27672 Eigenvalues --- 0.28121 0.32196 0.37751 0.39740 0.47450 Eigenvalues --- 0.50207 0.51357 0.52046 0.53682 0.54235 Eigenvalues --- 0.71070 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.61995 0.55851 0.19184 -0.18778 0.18560 D12 A31 A28 A22 D51 1 -0.18227 -0.17651 -0.12275 -0.11063 0.09055 RFO step: Lambda0=4.293952853D-06 Lambda=-4.13905578D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00470988 RMS(Int)= 0.00002891 Iteration 2 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75741 0.00068 0.00000 0.00156 0.00155 2.75896 R2 2.75360 0.00035 0.00000 0.00054 0.00054 2.75414 R3 2.59910 -0.00171 0.00000 -0.00379 -0.00379 2.59531 R4 2.75402 0.00024 0.00000 0.00028 0.00028 2.75430 R5 2.59688 -0.00034 0.00000 -0.00031 -0.00031 2.59657 R6 2.56052 -0.00019 0.00000 -0.00002 -0.00002 2.56050 R7 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R8 2.73604 0.00032 0.00000 0.00027 0.00027 2.73630 R9 2.05893 -0.00001 0.00000 -0.00004 -0.00004 2.05889 R10 2.56061 -0.00023 0.00000 -0.00012 -0.00012 2.56049 R11 2.05891 -0.00001 0.00000 -0.00002 -0.00002 2.05889 R12 2.05970 -0.00001 0.00000 -0.00008 -0.00008 2.05962 R13 2.05142 0.00021 0.00000 0.00085 0.00085 2.05227 R14 4.48713 0.00013 0.00000 -0.01484 -0.01484 4.47229 R15 2.04737 -0.00008 0.00000 0.00160 0.00160 2.04897 R16 2.05169 -0.00005 0.00000 0.00012 0.00012 2.05181 R17 4.47938 0.00020 0.00000 0.00310 0.00311 4.48248 R18 2.04863 0.00009 0.00000 -0.00011 -0.00011 2.04852 R19 2.69045 -0.00002 0.00000 -0.00017 -0.00017 2.69028 R20 2.69395 0.00003 0.00000 0.00023 0.00023 2.69418 A1 2.05955 -0.00012 0.00000 -0.00061 -0.00061 2.05894 A2 2.09366 -0.00007 0.00000 -0.00232 -0.00232 2.09134 A3 2.11617 0.00018 0.00000 0.00235 0.00235 2.11852 A4 2.05870 -0.00006 0.00000 0.00008 0.00008 2.05878 A5 2.09222 0.00007 0.00000 0.00107 0.00106 2.09328 A6 2.11734 0.00000 0.00000 -0.00026 -0.00026 2.11708 A7 2.11942 -0.00001 0.00000 0.00003 0.00003 2.11946 A8 2.04386 0.00007 0.00000 0.00061 0.00060 2.04446 A9 2.11979 -0.00006 0.00000 -0.00066 -0.00066 2.11912 A10 2.10459 0.00010 0.00000 0.00004 0.00004 2.10463 A11 2.12331 -0.00012 0.00000 -0.00061 -0.00061 2.12270 A12 2.05527 0.00002 0.00000 0.00057 0.00057 2.05585 A13 2.10442 0.00010 0.00000 0.00017 0.00017 2.10459 A14 2.05541 0.00001 0.00000 0.00045 0.00045 2.05586 A15 2.12334 -0.00011 0.00000 -0.00062 -0.00062 2.12272 A16 2.11915 -0.00001 0.00000 0.00028 0.00028 2.11943 A17 2.04427 0.00004 0.00000 0.00008 0.00008 2.04434 A18 2.11962 -0.00003 0.00000 -0.00033 -0.00033 2.11929 A19 2.15917 0.00043 0.00000 0.01161 0.01157 2.17074 A20 1.59100 0.00020 0.00000 0.00501 0.00499 1.59599 A21 2.11956 -0.00031 0.00000 -0.00647 -0.00647 2.11308 A22 1.44213 0.00004 0.00000 0.00696 0.00690 1.44904 A23 1.95729 -0.00017 0.00000 -0.00838 -0.00838 1.94891 A24 1.97420 0.00003 0.00000 0.00101 0.00102 1.97522 A25 2.17108 -0.00020 0.00000 -0.00448 -0.00449 2.16659 A26 1.59728 -0.00021 0.00000 -0.00397 -0.00398 1.59330 A27 2.11232 0.00019 0.00000 0.00357 0.00357 2.11589 A28 1.44316 0.00009 0.00000 -0.00308 -0.00309 1.44007 A29 1.95060 0.00001 0.00000 0.00118 0.00119 1.95179 A30 1.97591 0.00008 0.00000 0.00527 0.00527 1.98118 A31 1.27838 -0.00015 0.00000 0.00100 0.00100 1.27938 A32 1.98318 0.00002 0.00000 -0.00001 -0.00001 1.98317 A33 1.86493 0.00007 0.00000 -0.00007 -0.00007 1.86486 A34 1.98564 0.00000 0.00000 0.00383 0.00383 1.98947 A35 1.86699 0.00003 0.00000 -0.00427 -0.00427 1.86272 A36 2.24618 -0.00002 0.00000 -0.00010 -0.00009 2.24608 D1 0.00500 0.00000 0.00000 -0.00230 -0.00230 0.00271 D2 -2.95426 -0.00011 0.00000 -0.00767 -0.00767 -2.96193 D3 2.97111 -0.00001 0.00000 -0.00567 -0.00567 2.96544 D4 0.01184 -0.00012 0.00000 -0.01105 -0.01104 0.00080 D5 -0.02781 0.00000 0.00000 0.00093 0.00093 -0.02688 D6 3.13190 -0.00003 0.00000 -0.00045 -0.00045 3.13145 D7 -2.99153 0.00004 0.00000 0.00485 0.00485 -2.98668 D8 0.16818 0.00001 0.00000 0.00347 0.00347 0.17165 D9 0.63037 0.00011 0.00000 0.01630 0.01633 0.64670 D10 -0.79916 -0.00003 0.00000 0.00542 0.00540 -0.79376 D11 -2.86215 -0.00011 0.00000 0.00294 0.00294 -2.85921 D12 -2.69252 0.00007 0.00000 0.01249 0.01252 -2.68000 D13 2.16113 -0.00008 0.00000 0.00161 0.00159 2.16272 D14 0.09814 -0.00015 0.00000 -0.00088 -0.00087 0.09727 D15 0.02120 -0.00001 0.00000 0.00179 0.00179 0.02299 D16 -3.13648 -0.00005 0.00000 0.00003 0.00003 -3.13645 D17 2.97771 0.00011 0.00000 0.00739 0.00738 2.98509 D18 -0.17998 0.00007 0.00000 0.00563 0.00563 -0.17435 D19 -0.64784 0.00018 0.00000 0.01021 0.01020 -0.63764 D20 0.78635 0.00016 0.00000 0.00404 0.00405 0.79040 D21 2.85327 0.00018 0.00000 0.00897 0.00897 2.86224 D22 2.68234 0.00008 0.00000 0.00460 0.00460 2.68694 D23 -2.16666 0.00005 0.00000 -0.00156 -0.00155 -2.16821 D24 -0.09973 0.00007 0.00000 0.00336 0.00336 -0.09637 D25 -0.02547 0.00001 0.00000 0.00016 0.00016 -0.02531 D26 3.12184 -0.00003 0.00000 -0.00090 -0.00090 3.12095 D27 3.13291 0.00006 0.00000 0.00198 0.00198 3.13489 D28 -0.00296 0.00002 0.00000 0.00092 0.00092 -0.00204 D29 0.00224 -0.00002 0.00000 -0.00163 -0.00163 0.00061 D30 -3.13503 -0.00001 0.00000 -0.00082 -0.00082 -3.13585 D31 3.13833 0.00002 0.00000 -0.00062 -0.00062 3.13771 D32 0.00106 0.00003 0.00000 0.00020 0.00020 0.00125 D33 0.02480 0.00001 0.00000 0.00105 0.00105 0.02585 D34 -3.13569 0.00004 0.00000 0.00250 0.00250 -3.13319 D35 -3.12128 0.00000 0.00000 0.00021 0.00021 -3.12107 D36 0.00141 0.00003 0.00000 0.00166 0.00166 0.00307 D37 0.87895 0.00021 0.00000 -0.00057 -0.00056 0.87839 D38 -1.02574 0.00027 0.00000 -0.00516 -0.00515 -1.03089 D39 2.67906 0.00019 0.00000 -0.00489 -0.00488 2.67418 D40 -1.28278 -0.00018 0.00000 -0.01115 -0.01116 -1.29394 D41 3.09571 -0.00013 0.00000 -0.01574 -0.01575 3.07996 D42 0.51733 -0.00021 0.00000 -0.01547 -0.01548 0.50185 D43 3.06345 -0.00002 0.00000 -0.00490 -0.00490 3.05855 D44 1.15875 0.00004 0.00000 -0.00949 -0.00949 1.14926 D45 -1.41963 -0.00004 0.00000 -0.00922 -0.00922 -1.42884 D46 -0.87632 0.00012 0.00000 -0.00075 -0.00076 -0.87708 D47 1.02525 0.00009 0.00000 -0.00104 -0.00104 1.02421 D48 -2.67373 0.00008 0.00000 -0.00193 -0.00194 -2.67567 D49 1.29649 -0.00007 0.00000 -0.00455 -0.00455 1.29194 D50 -3.08512 -0.00009 0.00000 -0.00484 -0.00483 -3.08996 D51 -0.50092 -0.00010 0.00000 -0.00573 -0.00573 -0.50664 D52 -3.05655 -0.00001 0.00000 -0.00440 -0.00441 -3.06095 D53 -1.15498 -0.00004 0.00000 -0.00469 -0.00469 -1.15967 D54 1.42923 -0.00005 0.00000 -0.00559 -0.00559 1.42364 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.018682 0.001800 NO RMS Displacement 0.004710 0.001200 NO Predicted change in Energy=-1.859316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794593 -0.714885 -0.464039 2 6 0 0.824085 0.743914 -0.413268 3 6 0 2.019421 1.385089 0.120033 4 6 0 3.086218 0.659032 0.533185 5 6 0 3.056046 -0.787834 0.484772 6 6 0 1.960762 -1.439545 0.024853 7 6 0 -0.378590 -1.364456 -0.760457 8 6 0 -0.320941 1.461932 -0.660991 9 1 0 2.025142 2.474383 0.156334 10 1 0 3.988557 1.135836 0.914619 11 1 0 3.936749 -1.326264 0.833349 12 1 0 1.920261 -2.528127 -0.010348 13 1 0 -1.112021 -1.008743 -1.478074 14 1 0 -1.069607 1.180659 -1.395351 15 16 0 -1.590620 0.018860 0.728964 16 8 0 -1.126620 -0.045891 2.073305 17 8 0 -2.932910 0.064727 0.250662 18 1 0 -0.500003 -2.422110 -0.554871 19 1 0 -0.399479 2.507393 -0.385374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459980 0.000000 3 C 2.500248 1.457513 0.000000 4 C 2.851956 2.453615 1.354958 0.000000 5 C 2.453515 2.852083 2.434999 1.447990 0.000000 6 C 1.457428 2.500295 2.826846 2.434970 1.354954 7 C 1.373376 2.451977 3.753095 4.215793 3.698623 8 C 2.453924 1.374046 2.468441 3.698573 4.216428 9 H 3.474269 2.182088 1.089913 2.136212 3.436960 10 H 3.940466 3.454095 2.137988 1.089518 2.180562 11 H 3.454005 3.940605 3.396529 2.180574 1.089519 12 H 2.181929 3.474219 3.916644 3.436985 2.136299 13 H 2.179403 2.820306 4.253271 4.944881 4.612412 14 H 2.817032 2.177453 3.446777 4.611098 4.942756 15 S 2.766022 2.767886 3.907656 4.724507 4.722488 16 O 3.252187 3.257619 3.969956 4.540582 4.535263 17 O 3.874644 3.875191 5.126988 6.054992 6.053863 18 H 2.144491 3.434671 4.614949 4.851627 4.049345 19 H 3.437306 2.146567 2.714053 4.050960 4.853486 6 7 8 9 10 6 C 0.000000 7 C 2.468788 0.000000 8 C 3.754347 2.828726 0.000000 9 H 3.916665 4.621160 2.682756 0.000000 10 H 3.396502 5.303708 4.600072 2.494334 0.000000 11 H 2.137995 4.600416 5.304246 4.307843 2.463986 12 H 1.089905 2.683563 4.622435 5.006386 4.307905 13 H 3.447662 1.086014 2.719866 4.964398 6.028275 14 H 4.250362 2.712602 1.085771 3.695797 5.560845 15 S 3.903207 2.366634 2.372027 4.408087 5.692918 16 O 3.958578 3.213778 3.224752 4.467680 5.376250 17 O 5.124631 3.096689 3.099302 5.513403 7.035255 18 H 2.712356 1.084268 3.889615 5.554981 5.913167 19 H 4.617071 3.890031 1.084030 2.484618 4.777658 11 12 13 14 15 11 H 0.000000 12 H 2.494499 0.000000 13 H 5.561796 3.695603 0.000000 14 H 6.026224 4.961113 2.191375 0.000000 15 S 5.689646 4.400002 2.481137 2.476680 0.000000 16 O 5.367918 4.448212 3.679618 3.679571 1.423637 17 O 7.033250 5.508565 2.730660 2.725171 1.425699 18 H 4.776275 2.483027 1.795682 3.743100 2.965807 19 H 5.914820 5.556826 3.750323 1.797038 2.975460 16 17 18 19 16 O 0.000000 17 O 2.568453 0.000000 18 H 3.598106 3.571033 0.000000 19 H 3.618439 3.576231 4.933440 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655518 -0.724640 -0.648482 2 6 0 0.657337 0.735305 -0.638490 3 6 0 1.805767 1.413215 -0.050364 4 6 0 2.856385 0.718914 0.449694 5 6 0 2.853540 -0.729051 0.441663 6 6 0 1.800497 -1.413579 -0.066690 7 6 0 -0.485602 -1.403890 -0.998661 8 6 0 -0.481642 1.424759 -0.978172 9 1 0 1.790959 2.503017 -0.045528 10 1 0 3.724769 1.222859 0.872775 11 1 0 3.719394 -1.241089 0.860191 12 1 0 1.780518 -2.503284 -0.072625 13 1 0 -1.178169 -1.082081 -1.770812 14 1 0 -1.177696 1.109190 -1.749421 15 16 0 -1.812123 -0.002071 0.371085 16 8 0 -1.432805 -0.020511 1.743134 17 8 0 -3.122158 0.005493 -0.191384 18 1 0 -0.602025 -2.457434 -0.770345 19 1 0 -0.594887 2.475898 -0.738585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043116 0.7003848 0.6539265 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 337.6527686275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000860 0.000012 -0.000109 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400760708294E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 0.000403178 0.000551036 0.000060368 2 6 0.000067184 0.000426877 -0.000094942 3 6 0.000204516 -0.000059452 0.000119137 4 6 -0.000132076 0.000129024 -0.000079993 5 6 -0.000160770 -0.000099363 -0.000013856 6 6 0.000113022 0.000013837 0.000145706 7 6 -0.000507360 -0.000880666 -0.000235314 8 6 0.000283783 -0.000293875 -0.000088431 9 1 -0.000027959 -0.000006057 0.000030296 10 1 0.000004359 -0.000008273 -0.000001703 11 1 0.000012153 0.000005687 -0.000019262 12 1 0.000010584 -0.000002684 -0.000024656 13 1 0.000119745 0.000273191 0.000177901 14 1 -0.000054697 0.000088798 -0.000075459 15 16 -0.000277243 -0.000033388 0.000020357 16 8 0.000079742 0.000046955 0.000070309 17 8 -0.000075735 -0.000008916 0.000110965 18 1 -0.000064165 -0.000070010 -0.000084795 19 1 0.000001737 -0.000072721 -0.000016625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880666 RMS 0.000203949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703055 RMS 0.000098675 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06141 0.00201 0.00693 0.00875 0.00992 Eigenvalues --- 0.01136 0.01222 0.01543 0.01738 0.02223 Eigenvalues --- 0.02366 0.02599 0.02716 0.02800 0.02945 Eigenvalues --- 0.03110 0.03459 0.03556 0.03941 0.04168 Eigenvalues --- 0.04586 0.04749 0.05321 0.05820 0.09843 Eigenvalues --- 0.10286 0.10439 0.10904 0.11443 0.11561 Eigenvalues --- 0.14948 0.15299 0.16090 0.25739 0.25800 Eigenvalues --- 0.26173 0.26328 0.27027 0.27094 0.27674 Eigenvalues --- 0.28121 0.32218 0.37927 0.39843 0.47536 Eigenvalues --- 0.50206 0.51360 0.52072 0.53689 0.54236 Eigenvalues --- 0.71067 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 0.62529 0.54738 0.20010 0.18405 -0.18148 A31 D12 A28 A22 R3 1 -0.17287 -0.17224 -0.12637 -0.10833 -0.09588 RFO step: Lambda0=7.177545144D-07 Lambda=-1.21360537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377366 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75896 0.00004 0.00000 -0.00019 -0.00019 2.75877 R2 2.75414 0.00003 0.00000 -0.00027 -0.00027 2.75387 R3 2.59531 0.00070 0.00000 0.00252 0.00252 2.59783 R4 2.75430 0.00006 0.00000 -0.00029 -0.00029 2.75401 R5 2.59657 -0.00019 0.00000 -0.00028 -0.00028 2.59629 R6 2.56050 -0.00017 0.00000 -0.00008 -0.00008 2.56042 R7 2.05964 -0.00001 0.00000 -0.00003 -0.00003 2.05961 R8 2.73630 0.00006 0.00000 -0.00008 -0.00008 2.73622 R9 2.05889 0.00000 0.00000 0.00002 0.00002 2.05892 R10 2.56049 -0.00014 0.00000 0.00005 0.00005 2.56055 R11 2.05889 0.00000 0.00000 0.00002 0.00002 2.05891 R12 2.05962 0.00000 0.00000 0.00000 0.00000 2.05962 R13 2.05227 -0.00011 0.00000 -0.00027 -0.00027 2.05200 R14 4.47229 0.00016 0.00000 0.00115 0.00115 4.47344 R15 2.04897 0.00006 0.00000 -0.00048 -0.00048 2.04849 R16 2.05181 0.00007 0.00000 0.00013 0.00013 2.05194 R17 4.48248 0.00023 0.00000 -0.00227 -0.00227 4.48022 R18 2.04852 -0.00007 0.00000 -0.00013 -0.00013 2.04839 R19 2.69028 0.00009 0.00000 0.00036 0.00036 2.69064 R20 2.69418 0.00003 0.00000 -0.00009 -0.00009 2.69409 A1 2.05894 -0.00002 0.00000 0.00000 0.00000 2.05894 A2 2.09134 0.00007 0.00000 0.00053 0.00053 2.09187 A3 2.11852 -0.00005 0.00000 -0.00082 -0.00082 2.11771 A4 2.05878 0.00000 0.00000 0.00032 0.00032 2.05910 A5 2.09328 -0.00010 0.00000 -0.00191 -0.00192 2.09136 A6 2.11708 0.00010 0.00000 0.00139 0.00139 2.11847 A7 2.11946 -0.00003 0.00000 -0.00029 -0.00029 2.11916 A8 2.04446 0.00000 0.00000 -0.00007 -0.00007 2.04439 A9 2.11912 0.00003 0.00000 0.00037 0.00037 2.11950 A10 2.10463 0.00002 0.00000 0.00005 0.00005 2.10468 A11 2.12270 0.00000 0.00000 0.00010 0.00010 2.12280 A12 2.05585 -0.00002 0.00000 -0.00015 -0.00015 2.05570 A13 2.10459 0.00004 0.00000 0.00014 0.00014 2.10473 A14 2.05586 -0.00003 0.00000 -0.00017 -0.00017 2.05569 A15 2.12272 -0.00001 0.00000 0.00003 0.00003 2.12275 A16 2.11943 -0.00002 0.00000 -0.00021 -0.00021 2.11921 A17 2.04434 0.00001 0.00000 0.00014 0.00014 2.04448 A18 2.11929 0.00001 0.00000 0.00007 0.00007 2.11936 A19 2.17074 -0.00018 0.00000 -0.00446 -0.00446 2.16628 A20 1.59599 -0.00010 0.00000 -0.00100 -0.00100 1.59499 A21 2.11308 0.00013 0.00000 0.00218 0.00218 2.11526 A22 1.44904 -0.00008 0.00000 -0.00162 -0.00163 1.44741 A23 1.94891 0.00007 0.00000 0.00256 0.00256 1.95147 A24 1.97522 0.00005 0.00000 0.00064 0.00064 1.97585 A25 2.16659 0.00014 0.00000 0.00092 0.00092 2.16751 A26 1.59330 0.00015 0.00000 0.00036 0.00035 1.59365 A27 2.11589 -0.00014 0.00000 -0.00038 -0.00038 2.11551 A28 1.44007 0.00000 0.00000 0.00335 0.00335 1.44341 A29 1.95179 -0.00003 0.00000 -0.00114 -0.00114 1.95066 A30 1.98118 -0.00006 0.00000 -0.00164 -0.00164 1.97954 A31 1.27938 -0.00001 0.00000 -0.00042 -0.00042 1.27895 A32 1.98317 0.00004 0.00000 -0.00219 -0.00219 1.98097 A33 1.86486 0.00002 0.00000 0.00345 0.00345 1.86830 A34 1.98947 -0.00007 0.00000 -0.00553 -0.00553 1.98394 A35 1.86272 0.00009 0.00000 0.00608 0.00608 1.86880 A36 2.24608 -0.00004 0.00000 -0.00085 -0.00085 2.24523 D1 0.00271 -0.00003 0.00000 -0.00189 -0.00189 0.00082 D2 -2.96193 -0.00001 0.00000 -0.00076 -0.00076 -2.96269 D3 2.96544 -0.00005 0.00000 -0.00371 -0.00371 2.96173 D4 0.00080 -0.00003 0.00000 -0.00258 -0.00258 -0.00178 D5 -0.02688 0.00001 0.00000 0.00122 0.00122 -0.02566 D6 3.13145 0.00002 0.00000 0.00151 0.00151 3.13295 D7 -2.98668 0.00002 0.00000 0.00292 0.00292 -2.98376 D8 0.17165 0.00003 0.00000 0.00321 0.00321 0.17485 D9 0.64670 -0.00014 0.00000 -0.00132 -0.00132 0.64538 D10 -0.79376 0.00002 0.00000 0.00105 0.00105 -0.79271 D11 -2.85921 -0.00003 0.00000 0.00020 0.00020 -2.85901 D12 -2.68000 -0.00015 0.00000 -0.00312 -0.00311 -2.68312 D13 2.16272 0.00001 0.00000 -0.00074 -0.00074 2.16198 D14 0.09727 -0.00004 0.00000 -0.00159 -0.00159 0.09568 D15 0.02299 0.00004 0.00000 0.00140 0.00140 0.02439 D16 -3.13645 0.00004 0.00000 0.00190 0.00190 -3.13455 D17 2.98509 0.00000 0.00000 -0.00010 -0.00010 2.98499 D18 -0.17435 0.00000 0.00000 0.00040 0.00040 -0.17395 D19 -0.63764 -0.00008 0.00000 -0.00126 -0.00126 -0.63890 D20 0.79040 0.00001 0.00000 0.00297 0.00297 0.79336 D21 2.86224 -0.00001 0.00000 0.00108 0.00108 2.86331 D22 2.68694 -0.00005 0.00000 0.00003 0.00003 2.68697 D23 -2.16821 0.00004 0.00000 0.00426 0.00426 -2.16395 D24 -0.09637 0.00002 0.00000 0.00237 0.00237 -0.09400 D25 -0.02531 -0.00002 0.00000 -0.00014 -0.00014 -0.02545 D26 3.12095 -0.00001 0.00000 0.00010 0.00010 3.12104 D27 3.13489 -0.00002 0.00000 -0.00066 -0.00066 3.13424 D28 -0.00204 -0.00001 0.00000 -0.00042 -0.00042 -0.00246 D29 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D30 -3.13585 -0.00001 0.00000 -0.00087 -0.00087 -3.13672 D31 3.13771 -0.00001 0.00000 -0.00084 -0.00084 3.13687 D32 0.00125 -0.00002 0.00000 -0.00110 -0.00110 0.00015 D33 0.02585 0.00001 0.00000 0.00004 0.00004 0.02589 D34 -3.13319 0.00000 0.00000 -0.00026 -0.00026 -3.13345 D35 -3.12107 0.00001 0.00000 0.00031 0.00031 -3.12076 D36 0.00307 0.00000 0.00000 0.00002 0.00002 0.00308 D37 0.87839 -0.00013 0.00000 0.00024 0.00024 0.87863 D38 -1.03089 -0.00004 0.00000 0.00613 0.00613 -1.02477 D39 2.67418 -0.00004 0.00000 0.00583 0.00583 2.68002 D40 -1.29394 0.00003 0.00000 0.00452 0.00452 -1.28941 D41 3.07996 0.00012 0.00000 0.01042 0.01041 3.09037 D42 0.50185 0.00012 0.00000 0.01011 0.01012 0.51197 D43 3.05855 -0.00002 0.00000 0.00238 0.00238 3.06093 D44 1.14926 0.00007 0.00000 0.00828 0.00827 1.15754 D45 -1.42884 0.00007 0.00000 0.00797 0.00798 -1.42087 D46 -0.87708 -0.00014 0.00000 -0.00262 -0.00262 -0.87970 D47 1.02421 -0.00010 0.00000 -0.00428 -0.00428 1.01992 D48 -2.67567 -0.00014 0.00000 -0.00476 -0.00477 -2.68044 D49 1.29194 -0.00002 0.00000 -0.00194 -0.00194 1.29000 D50 -3.08996 0.00003 0.00000 -0.00361 -0.00361 -3.09356 D51 -0.50664 -0.00001 0.00000 -0.00409 -0.00409 -0.51074 D52 -3.06095 -0.00005 0.00000 -0.00183 -0.00183 -3.06279 D53 -1.15967 0.00000 0.00000 -0.00350 -0.00349 -1.16316 D54 1.42364 -0.00004 0.00000 -0.00398 -0.00398 1.41966 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.020184 0.001800 NO RMS Displacement 0.003775 0.001200 NO Predicted change in Energy=-5.709636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795019 -0.714741 -0.465875 2 6 0 0.824650 0.743937 -0.414599 3 6 0 2.018445 1.385079 0.121769 4 6 0 3.084677 0.658822 0.535889 5 6 0 3.055102 -0.787947 0.485537 6 6 0 1.960680 -1.439636 0.023456 7 6 0 -0.379351 -1.365412 -0.761365 8 6 0 -0.321124 1.459880 -0.664036 9 1 0 2.023156 2.474297 0.159929 10 1 0 3.986147 1.135297 0.919819 11 1 0 3.935770 -1.326348 0.834281 12 1 0 1.920787 -2.528184 -0.013420 13 1 0 -1.111462 -1.005442 -1.477989 14 1 0 -1.068284 1.178625 -1.400040 15 16 0 -1.589004 0.020094 0.728918 16 8 0 -1.115938 -0.039842 2.070520 17 8 0 -2.934849 0.062868 0.260569 18 1 0 -0.502266 -2.422797 -0.556643 19 1 0 -0.401109 2.505423 -0.389418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459880 0.000000 3 C 2.500268 1.457360 0.000000 4 C 2.851797 2.453242 1.354916 0.000000 5 C 2.453268 2.851637 2.434960 1.447947 0.000000 6 C 1.457286 2.500090 2.827015 2.435053 1.354982 7 C 1.374711 2.453410 3.754271 4.216620 3.699149 8 C 2.452350 1.373896 2.469143 3.698784 4.215822 9 H 3.474178 2.181890 1.089896 2.136380 3.437029 10 H 3.940316 3.453824 2.138020 1.089531 2.180439 11 H 3.453808 3.940159 3.396417 2.180435 1.089529 12 H 2.181891 3.474081 3.916816 3.437062 2.136365 13 H 2.177969 2.817739 4.250898 4.942982 4.611182 14 H 2.815918 2.177899 3.447668 4.611410 4.942178 15 S 2.766058 2.767184 3.904549 4.721073 4.720158 16 O 3.246621 3.249001 3.956310 4.526411 4.524313 17 O 3.878700 3.879889 5.128609 6.055218 6.054256 18 H 2.146775 3.436436 4.616725 4.853470 4.051388 19 H 3.435989 2.146147 2.714907 4.051769 4.853579 6 7 8 9 10 6 C 0.000000 7 C 2.469251 0.000000 8 C 3.753195 2.827568 0.000000 9 H 3.916809 4.622141 2.683954 0.000000 10 H 3.396507 5.304479 4.600711 2.494732 0.000000 11 H 2.138048 4.600857 5.303694 4.307870 2.463646 12 H 1.089904 2.683672 4.621053 5.006530 4.307870 13 H 3.446871 1.085870 2.713848 4.961571 6.026431 14 H 4.249265 2.711947 1.085842 3.697198 5.561555 15 S 3.902402 2.367241 2.370828 4.403926 5.688799 16 O 3.951642 3.212362 3.218493 4.452546 5.360629 17 O 5.126397 3.100791 3.104528 5.514248 7.034551 18 H 2.714632 1.084012 3.888384 5.556326 5.914882 19 H 4.616492 3.888725 1.083961 2.485923 4.779054 11 12 13 14 15 11 H 0.000000 12 H 2.494627 0.000000 13 H 5.560946 3.695705 0.000000 14 H 6.025582 4.959606 2.185884 0.000000 15 S 5.687454 4.400388 2.479961 2.479073 0.000000 16 O 5.357531 4.444812 3.677543 3.678548 1.423826 17 O 7.033098 5.510519 2.736533 2.736165 1.425650 18 H 4.778392 2.485434 1.796912 3.741916 2.966712 19 H 5.915102 5.556057 3.743763 1.796349 2.972984 16 17 18 19 16 O 0.000000 17 O 2.568056 0.000000 18 H 3.599591 3.572650 0.000000 19 H 3.611184 3.578882 4.932094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655502 -0.727289 -0.647864 2 6 0 0.656951 0.732583 -0.643161 3 6 0 1.803474 1.413238 -0.054863 4 6 0 2.853739 0.721096 0.448804 5 6 0 2.852085 -0.726844 0.444632 6 6 0 1.800223 -1.413764 -0.063015 7 6 0 -0.486648 -1.409393 -0.994358 8 6 0 -0.482884 1.418163 -0.987179 9 1 0 1.787186 2.503010 -0.052566 10 1 0 3.720972 1.226739 0.872254 11 1 0 3.718093 -1.236896 0.865287 12 1 0 1.781311 -2.503499 -0.066248 13 1 0 -1.178198 -1.086573 -1.766795 14 1 0 -1.177289 1.099296 -1.758657 15 16 0 -1.811240 -0.000312 0.370844 16 8 0 -1.422671 -0.008273 1.740600 17 8 0 -3.125443 0.001745 -0.181736 18 1 0 -0.604155 -2.461847 -0.762810 19 1 0 -0.597836 2.470232 -0.752854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045980 0.7009934 0.6545275 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 337.6949119706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002273 -0.000404 -0.000102 Ang= 0.26 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) = 0.400255909597E-02 A.U. after 16 cycles NFock= 15 Conv=0.17D-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 -0.000421424 -0.000370248 0.000085521 2 6 0.000008143 -0.000071043 -0.000134201 3 6 0.000092454 0.000002530 0.000033781 4 6 -0.000050000 0.000079244 -0.000032420 5 6 -0.000090917 -0.000101197 -0.000030240 6 6 0.000132105 0.000016288 0.000058832 7 6 0.000468386 0.000301555 0.000005030 8 6 -0.000068595 0.000120526 -0.000096011 9 1 -0.000002066 -0.000001462 0.000018282 10 1 -0.000001883 0.000004619 -0.000002933 11 1 -0.000001939 -0.000004668 -0.000003053 12 1 0.000005495 0.000001308 -0.000004160 13 1 -0.000036545 0.000011436 0.000043191 14 1 0.000010324 -0.000006161 -0.000019241 15 16 -0.000041529 -0.000055599 0.000039936 16 8 -0.000008003 0.000030448 0.000040256 17 8 -0.000023185 0.000019220 0.000025357 18 1 0.000040315 0.000014333 -0.000064223 19 1 -0.000011138 0.000008872 0.000036294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468386 RMS 0.000115955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469974 RMS 0.000055600 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06102 0.00232 0.00626 0.00870 0.00966 Eigenvalues --- 0.01136 0.01221 0.01540 0.01838 0.02180 Eigenvalues --- 0.02384 0.02594 0.02686 0.02762 0.02934 Eigenvalues --- 0.03069 0.03447 0.03547 0.03911 0.04238 Eigenvalues --- 0.04578 0.04737 0.05317 0.05833 0.09844 Eigenvalues --- 0.10449 0.10475 0.10904 0.11447 0.11576 Eigenvalues --- 0.14951 0.15300 0.16098 0.25745 0.25805 Eigenvalues --- 0.26182 0.26326 0.27045 0.27100 0.27675 Eigenvalues --- 0.28121 0.32256 0.38244 0.39929 0.47639 Eigenvalues --- 0.50204 0.51361 0.52121 0.53704 0.54236 Eigenvalues --- 0.71089 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 0.63464 0.53875 0.20862 0.18697 -0.17282 D12 A31 A28 A22 R5 1 -0.17192 -0.17128 -0.12248 -0.11427 -0.08818 RFO step: Lambda0=3.371457780D-07 Lambda=-4.91722539D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471162 RMS(Int)= 0.00001417 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75877 0.00005 0.00000 0.00013 0.00013 2.75890 R2 2.75387 0.00005 0.00000 -0.00034 -0.00034 2.75353 R3 2.59783 -0.00047 0.00000 -0.00294 -0.00294 2.59489 R4 2.75401 0.00005 0.00000 -0.00027 -0.00027 2.75374 R5 2.59629 0.00008 0.00000 0.00142 0.00142 2.59771 R6 2.56042 -0.00006 0.00000 0.00027 0.00027 2.56069 R7 2.05961 0.00000 0.00000 0.00001 0.00001 2.05961 R8 2.73622 0.00007 0.00000 0.00001 0.00001 2.73624 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56055 -0.00011 0.00000 0.00002 0.00002 2.56056 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05962 0.00000 0.00000 -0.00003 -0.00003 2.05959 R13 2.05200 0.00000 0.00000 0.00031 0.00031 2.05231 R14 4.47344 0.00007 0.00000 0.00332 0.00331 4.47675 R15 2.04849 -0.00003 0.00000 -0.00030 -0.00030 2.04819 R16 2.05194 0.00001 0.00000 -0.00009 -0.00009 2.05185 R17 4.48022 0.00004 0.00000 -0.00474 -0.00473 4.47549 R18 2.04839 0.00002 0.00000 0.00007 0.00007 2.04846 R19 2.69064 0.00003 0.00000 0.00032 0.00032 2.69096 R20 2.69409 0.00001 0.00000 -0.00015 -0.00015 2.69394 A1 2.05894 0.00000 0.00000 0.00063 0.00063 2.05957 A2 2.09187 -0.00002 0.00000 -0.00275 -0.00275 2.08912 A3 2.11771 0.00002 0.00000 0.00265 0.00265 2.12036 A4 2.05910 -0.00002 0.00000 -0.00036 -0.00036 2.05874 A5 2.09136 0.00001 0.00000 0.00012 0.00012 2.09148 A6 2.11847 0.00001 0.00000 -0.00022 -0.00022 2.11825 A7 2.11916 -0.00001 0.00000 -0.00004 -0.00005 2.11912 A8 2.04439 0.00001 0.00000 0.00016 0.00016 2.04455 A9 2.11950 0.00000 0.00000 -0.00010 -0.00010 2.11940 A10 2.10468 0.00002 0.00000 0.00018 0.00018 2.10486 A11 2.12280 -0.00002 0.00000 -0.00011 -0.00011 2.12269 A12 2.05570 0.00000 0.00000 -0.00007 -0.00007 2.05563 A13 2.10473 0.00001 0.00000 -0.00003 -0.00003 2.10470 A14 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 A15 2.12275 -0.00001 0.00000 0.00003 0.00003 2.12278 A16 2.11921 -0.00001 0.00000 -0.00034 -0.00034 2.11888 A17 2.04448 0.00001 0.00000 -0.00002 -0.00002 2.04447 A18 2.11936 0.00000 0.00000 0.00035 0.00035 2.11971 A19 2.16628 0.00006 0.00000 -0.00018 -0.00018 2.16610 A20 1.59499 0.00008 0.00000 -0.00192 -0.00193 1.59306 A21 2.11526 -0.00007 0.00000 0.00136 0.00136 2.11661 A22 1.44741 -0.00004 0.00000 0.00001 0.00001 1.44742 A23 1.95147 0.00000 0.00000 -0.00071 -0.00071 1.95076 A24 1.97585 0.00000 0.00000 0.00053 0.00054 1.97639 A25 2.16751 -0.00004 0.00000 -0.00135 -0.00135 2.16616 A26 1.59365 -0.00005 0.00000 -0.00054 -0.00054 1.59311 A27 2.11551 0.00004 0.00000 0.00031 0.00032 2.11583 A28 1.44341 0.00004 0.00000 0.00317 0.00318 1.44659 A29 1.95066 0.00000 0.00000 0.00077 0.00077 1.95143 A30 1.97954 -0.00002 0.00000 -0.00208 -0.00208 1.97746 A31 1.27895 -0.00006 0.00000 -0.00158 -0.00159 1.27736 A32 1.98097 0.00001 0.00000 -0.00055 -0.00056 1.98041 A33 1.86830 0.00006 0.00000 0.00242 0.00242 1.87072 A34 1.98394 0.00004 0.00000 -0.00540 -0.00540 1.97854 A35 1.86880 -0.00002 0.00000 0.00634 0.00634 1.87514 A36 2.24523 -0.00003 0.00000 -0.00111 -0.00111 2.24413 D1 0.00082 -0.00002 0.00000 -0.00048 -0.00048 0.00034 D2 -2.96269 -0.00002 0.00000 0.00235 0.00236 -2.96034 D3 2.96173 0.00002 0.00000 0.00303 0.00303 2.96476 D4 -0.00178 0.00002 0.00000 0.00587 0.00587 0.00408 D5 -0.02566 0.00001 0.00000 0.00140 0.00140 -0.02426 D6 3.13295 0.00002 0.00000 0.00154 0.00154 3.13449 D7 -2.98376 -0.00002 0.00000 -0.00157 -0.00158 -2.98534 D8 0.17485 -0.00002 0.00000 -0.00144 -0.00144 0.17341 D9 0.64538 -0.00005 0.00000 -0.00684 -0.00684 0.63854 D10 -0.79271 -0.00004 0.00000 -0.00556 -0.00555 -0.79826 D11 -2.85901 -0.00007 0.00000 -0.00534 -0.00533 -2.86434 D12 -2.68312 -0.00001 0.00000 -0.00345 -0.00345 -2.68656 D13 2.16198 -0.00001 0.00000 -0.00216 -0.00216 2.15982 D14 0.09568 -0.00004 0.00000 -0.00194 -0.00194 0.09375 D15 0.02439 0.00001 0.00000 -0.00053 -0.00053 0.02385 D16 -3.13455 0.00001 0.00000 0.00047 0.00047 -3.13408 D17 2.98499 0.00001 0.00000 -0.00338 -0.00338 2.98161 D18 -0.17395 0.00001 0.00000 -0.00237 -0.00238 -0.17632 D19 -0.63890 0.00000 0.00000 -0.00346 -0.00346 -0.64237 D20 0.79336 0.00002 0.00000 0.00011 0.00011 0.79347 D21 2.86331 -0.00002 0.00000 -0.00270 -0.00270 2.86062 D22 2.68697 0.00001 0.00000 -0.00051 -0.00051 2.68646 D23 -2.16395 0.00002 0.00000 0.00306 0.00306 -2.16089 D24 -0.09400 -0.00001 0.00000 0.00025 0.00025 -0.09375 D25 -0.02545 0.00000 0.00000 0.00068 0.00068 -0.02477 D26 3.12104 0.00000 0.00000 0.00092 0.00092 3.12196 D27 3.13424 0.00000 0.00000 -0.00037 -0.00037 3.13387 D28 -0.00246 0.00000 0.00000 -0.00013 -0.00013 -0.00259 D29 0.00000 0.00000 0.00000 0.00024 0.00024 0.00023 D30 -3.13672 0.00000 0.00000 -0.00027 -0.00027 -3.13700 D31 3.13687 0.00000 0.00000 0.00001 0.00001 3.13688 D32 0.00015 0.00000 0.00000 -0.00050 -0.00050 -0.00035 D33 0.02589 0.00000 0.00000 -0.00130 -0.00130 0.02459 D34 -3.13345 -0.00001 0.00000 -0.00145 -0.00145 -3.13490 D35 -3.12076 0.00000 0.00000 -0.00078 -0.00078 -3.12154 D36 0.00308 0.00000 0.00000 -0.00092 -0.00092 0.00216 D37 0.87863 0.00008 0.00000 0.00550 0.00550 0.88414 D38 -1.02477 0.00006 0.00000 0.01193 0.01193 -1.01283 D39 2.68002 0.00004 0.00000 0.01134 0.01134 2.69136 D40 -1.28941 0.00003 0.00000 0.00542 0.00543 -1.28399 D41 3.09037 0.00000 0.00000 0.01185 0.01185 3.10223 D42 0.51197 -0.00002 0.00000 0.01126 0.01126 0.52323 D43 3.06093 0.00004 0.00000 0.00618 0.00618 3.06711 D44 1.15754 0.00002 0.00000 0.01261 0.01261 1.17014 D45 -1.42087 -0.00001 0.00000 0.01202 0.01202 -1.40885 D46 -0.87970 0.00006 0.00000 -0.00164 -0.00163 -0.88133 D47 1.01992 0.00004 0.00000 -0.00191 -0.00190 1.01802 D48 -2.68044 0.00001 0.00000 -0.00234 -0.00234 -2.68277 D49 1.29000 0.00003 0.00000 -0.00311 -0.00311 1.28689 D50 -3.09356 0.00000 0.00000 -0.00339 -0.00338 -3.09694 D51 -0.51074 -0.00002 0.00000 -0.00382 -0.00382 -0.51455 D52 -3.06279 0.00004 0.00000 -0.00101 -0.00101 -3.06380 D53 -1.16316 0.00002 0.00000 -0.00128 -0.00128 -1.16444 D54 1.41966 -0.00001 0.00000 -0.00171 -0.00172 1.41795 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.024528 0.001800 NO RMS Displacement 0.004715 0.001200 NO Predicted change in Energy=-2.299621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795122 -0.716195 -0.466045 2 6 0 0.824243 0.742628 -0.416746 3 6 0 2.017211 1.384347 0.120385 4 6 0 3.082706 0.658427 0.537442 5 6 0 3.053394 -0.788411 0.488754 6 6 0 1.960033 -1.440743 0.025047 7 6 0 -0.378247 -1.363463 -0.765727 8 6 0 -0.322734 1.458308 -0.665553 9 1 0 2.021876 2.473598 0.157692 10 1 0 3.983315 1.135392 0.922778 11 1 0 3.933544 -1.326288 0.839619 12 1 0 1.920473 -2.529281 -0.012018 13 1 0 -1.109227 -0.998949 -1.481457 14 1 0 -1.068568 1.176367 -1.402565 15 16 0 -1.585691 0.020958 0.730129 16 8 0 -1.102959 -0.033873 2.068681 17 8 0 -2.935347 0.058810 0.272698 18 1 0 -0.504270 -2.421232 -0.565758 19 1 0 -0.403831 2.503570 -0.390053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459947 0.000000 3 C 2.499936 1.457219 0.000000 4 C 2.851248 2.453207 1.355056 0.000000 5 C 2.452886 2.851864 2.435210 1.447954 0.000000 6 C 1.457106 2.500462 2.827277 2.435048 1.354991 7 C 1.373157 2.450182 3.751516 4.214794 3.698725 8 C 2.453135 1.374648 2.469516 3.699193 4.216445 9 H 3.474011 2.181871 1.089900 2.136450 3.437199 10 H 3.939769 3.453741 2.138078 1.089530 2.180401 11 H 3.453500 3.940383 3.396641 2.180442 1.089533 12 H 2.181705 3.474323 3.917062 3.437176 2.136565 13 H 2.176592 2.811584 4.245069 4.939145 4.610148 14 H 2.816417 2.177774 3.447414 4.611396 4.942470 15 S 2.764507 2.764762 3.900194 4.715658 4.715342 16 O 3.239308 3.239508 3.942418 4.510406 4.510074 17 O 3.881079 3.882970 5.129140 6.053643 6.052229 18 H 2.146046 3.434700 4.616394 4.854663 4.054020 19 H 3.436590 2.147043 2.715631 4.052252 4.854055 6 7 8 9 10 6 C 0.000000 7 C 2.469585 0.000000 8 C 3.753991 2.824095 0.000000 9 H 3.917076 4.619127 2.684351 0.000000 10 H 3.396478 5.302692 4.600992 2.494673 0.000000 11 H 2.138077 4.601093 5.304283 4.307973 2.463587 12 H 1.089887 2.685390 4.621683 5.006784 4.308015 13 H 3.447476 1.086035 2.705990 4.954715 6.022436 14 H 4.249678 2.707923 1.085793 3.697033 5.561513 15 S 3.899470 2.368993 2.368325 4.399735 5.682684 16 O 3.941782 3.213548 3.211136 4.438905 5.343262 17 O 5.125889 3.104827 3.108803 5.515296 7.032035 18 H 2.717204 1.083856 3.885066 5.555552 5.916395 19 H 4.617117 3.885323 1.083998 2.486961 4.779381 11 12 13 14 15 11 H 0.000000 12 H 2.494981 0.000000 13 H 5.560942 3.698682 0.000000 14 H 6.025927 4.959820 2.177126 0.000000 15 S 5.682342 4.398601 2.481600 2.480074 0.000000 16 O 5.342966 4.438188 3.678980 3.676331 1.423994 17 O 7.030046 5.509834 2.744199 2.745961 1.425569 18 H 4.782069 2.489515 1.796486 3.736495 2.968684 19 H 5.915465 5.556518 3.735825 1.796810 2.969000 16 17 18 19 16 O 0.000000 17 O 2.567449 0.000000 18 H 3.605299 3.572639 0.000000 19 H 3.601773 3.581154 4.928959 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654832 -0.730176 -0.647016 2 6 0 0.655305 0.729770 -0.648005 3 6 0 1.800637 1.412954 -0.060671 4 6 0 2.850225 0.722932 0.447670 5 6 0 2.849312 -0.725021 0.448829 6 6 0 1.798929 -1.414321 -0.058675 7 6 0 -0.485821 -1.410337 -0.996092 8 6 0 -0.486021 1.413756 -0.993252 9 1 0 1.783918 2.502725 -0.061980 10 1 0 3.716274 1.230512 0.871223 11 1 0 3.714842 -1.233074 0.872882 12 1 0 1.780801 -2.504057 -0.059329 13 1 0 -1.176463 -1.085151 -1.768580 14 1 0 -1.178855 1.091970 -1.764860 15 16 0 -1.809186 0.000802 0.371211 16 8 0 -1.410943 0.001639 1.738384 17 8 0 -3.127763 -0.003681 -0.170619 18 1 0 -0.605713 -2.462859 -0.766818 19 1 0 -0.602572 2.466095 -0.760767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044491 0.7020230 0.6556822 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 337.7753375490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001630 -0.000479 -0.000178 Ang= 0.20 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) = 0.400645089468E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.000597497 0.000566869 -0.000135797 2 6 -0.000224808 0.000532687 0.000123014 3 6 0.000191637 -0.000026087 0.000112835 4 6 -0.000137892 0.000145139 -0.000038557 5 6 -0.000090843 -0.000099058 -0.000076264 6 6 0.000189472 -0.000030965 0.000100443 7 6 -0.000801115 -0.000705255 -0.000261066 8 6 0.000443362 -0.000226502 -0.000005926 9 1 0.000010287 -0.000005461 -0.000003133 10 1 0.000001333 0.000006750 -0.000017695 11 1 -0.000004905 -0.000004874 -0.000002809 12 1 0.000000960 0.000001256 0.000030630 13 1 -0.000064054 -0.000054021 0.000058779 14 1 -0.000046976 0.000037379 -0.000012309 15 16 -0.000082454 -0.000075214 0.000186927 16 8 -0.000044695 0.000001969 0.000041873 17 8 -0.000018596 0.000062518 -0.000089879 18 1 0.000017514 -0.000087656 0.000017574 19 1 0.000064277 -0.000039473 -0.000028640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801115 RMS 0.000219968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969107 RMS 0.000120684 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05739 0.00170 0.00593 0.00778 0.00965 Eigenvalues --- 0.01132 0.01222 0.01560 0.01848 0.02150 Eigenvalues --- 0.02376 0.02566 0.02608 0.02744 0.02921 Eigenvalues --- 0.03043 0.03402 0.03507 0.03848 0.04291 Eigenvalues --- 0.04551 0.04730 0.05288 0.05768 0.09853 Eigenvalues --- 0.10441 0.10704 0.10905 0.11441 0.11606 Eigenvalues --- 0.14955 0.15302 0.16119 0.25751 0.25808 Eigenvalues --- 0.26194 0.26323 0.27068 0.27092 0.27673 Eigenvalues --- 0.28121 0.32119 0.38658 0.39795 0.47755 Eigenvalues --- 0.50204 0.51363 0.52211 0.53735 0.54238 Eigenvalues --- 0.71060 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.61772 0.55566 0.21214 -0.18546 0.18085 A31 D12 A22 A28 D20 1 -0.17439 -0.16826 -0.11721 -0.11102 0.08777 RFO step: Lambda0=4.979562389D-07 Lambda=-1.01567655D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544299 RMS(Int)= 0.00002151 Iteration 2 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75890 0.00019 0.00000 -0.00022 -0.00022 2.75868 R2 2.75353 0.00013 0.00000 0.00036 0.00036 2.75389 R3 2.59489 0.00097 0.00000 0.00123 0.00123 2.59612 R4 2.75374 0.00008 0.00000 0.00027 0.00027 2.75401 R5 2.59771 -0.00036 0.00000 -0.00065 -0.00065 2.59705 R6 2.56069 -0.00017 0.00000 -0.00020 -0.00020 2.56049 R7 2.05961 -0.00001 0.00000 -0.00001 -0.00001 2.05961 R8 2.73624 0.00009 0.00000 0.00000 0.00000 2.73624 R9 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56056 -0.00011 0.00000 -0.00010 -0.00010 2.56046 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00002 0.00002 2.05961 R13 2.05231 -0.00001 0.00000 -0.00026 -0.00026 2.05205 R14 4.47675 0.00012 0.00000 -0.00115 -0.00115 4.47560 R15 2.04819 0.00009 0.00000 0.00028 0.00028 2.04847 R16 2.05185 0.00003 0.00000 0.00002 0.00002 2.05187 R17 4.47549 0.00022 0.00000 0.00121 0.00122 4.47670 R18 2.04846 -0.00005 0.00000 0.00011 0.00011 2.04857 R19 2.69096 0.00002 0.00000 -0.00028 -0.00028 2.69068 R20 2.69394 0.00005 0.00000 0.00027 0.00027 2.69421 A1 2.05957 -0.00007 0.00000 -0.00038 -0.00038 2.05918 A2 2.08912 0.00005 0.00000 0.00202 0.00201 2.09113 A3 2.12036 0.00001 0.00000 -0.00182 -0.00182 2.11854 A4 2.05874 0.00000 0.00000 0.00016 0.00016 2.05890 A5 2.09148 -0.00004 0.00000 0.00050 0.00050 2.09198 A6 2.11825 0.00004 0.00000 -0.00032 -0.00032 2.11794 A7 2.11912 -0.00001 0.00000 0.00008 0.00008 2.11920 A8 2.04455 0.00001 0.00000 -0.00015 -0.00015 2.04440 A9 2.11940 0.00000 0.00000 0.00006 0.00006 2.11946 A10 2.10486 0.00004 0.00000 -0.00012 -0.00013 2.10473 A11 2.12269 -0.00003 0.00000 0.00010 0.00010 2.12279 A12 2.05563 -0.00001 0.00000 0.00002 0.00002 2.05565 A13 2.10470 0.00005 0.00000 -0.00002 -0.00002 2.10469 A14 2.05569 -0.00002 0.00000 -0.00002 -0.00002 2.05567 A15 2.12278 -0.00003 0.00000 0.00003 0.00003 2.12281 A16 2.11888 -0.00002 0.00000 0.00024 0.00024 2.11911 A17 2.04447 0.00002 0.00000 -0.00006 -0.00006 2.04440 A18 2.11971 -0.00001 0.00000 -0.00018 -0.00017 2.11953 A19 2.16610 -0.00009 0.00000 0.00118 0.00118 2.16728 A20 1.59306 -0.00016 0.00000 0.00145 0.00145 1.59450 A21 2.11661 0.00013 0.00000 -0.00188 -0.00188 2.11473 A22 1.44742 0.00001 0.00000 -0.00087 -0.00087 1.44654 A23 1.95076 -0.00003 0.00000 0.00074 0.00073 1.95150 A24 1.97639 0.00009 0.00000 -0.00036 -0.00036 1.97603 A25 2.16616 0.00010 0.00000 0.00168 0.00168 2.16783 A26 1.59311 0.00014 0.00000 0.00119 0.00119 1.59430 A27 2.11583 -0.00013 0.00000 -0.00099 -0.00099 2.11484 A28 1.44659 -0.00007 0.00000 -0.00186 -0.00186 1.44473 A29 1.95143 0.00001 0.00000 -0.00057 -0.00057 1.95086 A30 1.97746 0.00001 0.00000 0.00066 0.00066 1.97812 A31 1.27736 0.00009 0.00000 0.00159 0.00158 1.27894 A32 1.98041 0.00007 0.00000 0.00253 0.00252 1.98293 A33 1.87072 -0.00010 0.00000 -0.00356 -0.00356 1.86717 A34 1.97854 -0.00009 0.00000 0.00729 0.00728 1.98583 A35 1.87514 0.00002 0.00000 -0.00800 -0.00800 1.86714 A36 2.24413 0.00003 0.00000 0.00036 0.00037 2.24450 D1 0.00034 0.00000 0.00000 0.00099 0.00099 0.00133 D2 -2.96034 -0.00002 0.00000 -0.00108 -0.00108 -2.96142 D3 2.96476 -0.00003 0.00000 -0.00036 -0.00036 2.96439 D4 0.00408 -0.00005 0.00000 -0.00244 -0.00244 0.00165 D5 -0.02426 -0.00002 0.00000 -0.00180 -0.00180 -0.02605 D6 3.13449 -0.00002 0.00000 -0.00175 -0.00175 3.13275 D7 -2.98534 0.00001 0.00000 -0.00083 -0.00083 -2.98617 D8 0.17341 0.00001 0.00000 -0.00078 -0.00078 0.17263 D9 0.63854 -0.00002 0.00000 0.00395 0.00395 0.64249 D10 -0.79826 0.00007 0.00000 0.00410 0.00410 -0.79416 D11 -2.86434 0.00003 0.00000 0.00419 0.00419 -2.86015 D12 -2.68656 -0.00006 0.00000 0.00271 0.00271 -2.68385 D13 2.15982 0.00003 0.00000 0.00286 0.00286 2.16268 D14 0.09375 -0.00001 0.00000 0.00295 0.00295 0.09670 D15 0.02385 0.00001 0.00000 0.00040 0.00040 0.02425 D16 -3.13408 -0.00001 0.00000 -0.00038 -0.00038 -3.13446 D17 2.98161 0.00002 0.00000 0.00259 0.00259 2.98420 D18 -0.17632 0.00000 0.00000 0.00181 0.00181 -0.17451 D19 -0.64237 -0.00003 0.00000 -0.00005 -0.00005 -0.64242 D20 0.79347 -0.00003 0.00000 -0.00161 -0.00161 0.79186 D21 2.86062 0.00003 0.00000 -0.00032 -0.00032 2.86030 D22 2.68646 -0.00004 0.00000 -0.00225 -0.00225 2.68421 D23 -2.16089 -0.00004 0.00000 -0.00381 -0.00381 -2.16470 D24 -0.09375 0.00002 0.00000 -0.00252 -0.00252 -0.09626 D25 -0.02477 -0.00001 0.00000 -0.00107 -0.00107 -0.02583 D26 3.12196 -0.00002 0.00000 -0.00125 -0.00125 3.12071 D27 3.13387 0.00001 0.00000 -0.00025 -0.00025 3.13362 D28 -0.00259 0.00000 0.00000 -0.00044 -0.00044 -0.00303 D29 0.00023 0.00000 0.00000 0.00028 0.00028 0.00051 D30 -3.13700 0.00001 0.00000 0.00055 0.00055 -3.13644 D31 3.13688 0.00000 0.00000 0.00046 0.00046 3.13734 D32 -0.00035 0.00001 0.00000 0.00073 0.00073 0.00039 D33 0.02459 0.00002 0.00000 0.00119 0.00119 0.02578 D34 -3.13490 0.00002 0.00000 0.00114 0.00114 -3.13376 D35 -3.12154 0.00001 0.00000 0.00090 0.00090 -3.12063 D36 0.00216 0.00001 0.00000 0.00085 0.00085 0.00301 D37 0.88414 -0.00020 0.00000 -0.00444 -0.00444 0.87970 D38 -1.01283 -0.00012 0.00000 -0.01261 -0.01262 -1.02545 D39 2.69136 -0.00014 0.00000 -0.01179 -0.01179 2.67957 D40 -1.28399 -0.00013 0.00000 -0.00549 -0.00548 -1.28947 D41 3.10223 -0.00005 0.00000 -0.01366 -0.01366 3.08857 D42 0.52323 -0.00007 0.00000 -0.01284 -0.01284 0.51040 D43 3.06711 -0.00011 0.00000 -0.00592 -0.00591 3.06120 D44 1.17014 -0.00003 0.00000 -0.01409 -0.01409 1.15605 D45 -1.40885 -0.00004 0.00000 -0.01327 -0.01327 -1.42212 D46 -0.88133 -0.00016 0.00000 0.00269 0.00268 -0.87865 D47 1.01802 -0.00003 0.00000 0.00479 0.00480 1.02282 D48 -2.68277 -0.00007 0.00000 0.00421 0.00421 -2.67856 D49 1.28689 -0.00007 0.00000 0.00432 0.00432 1.29121 D50 -3.09694 0.00006 0.00000 0.00643 0.00643 -3.09051 D51 -0.51455 0.00002 0.00000 0.00585 0.00585 -0.50870 D52 -3.06380 -0.00008 0.00000 0.00295 0.00295 -3.06085 D53 -1.16444 0.00004 0.00000 0.00505 0.00506 -1.15938 D54 1.41795 0.00000 0.00000 0.00448 0.00448 1.42242 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.031768 0.001800 NO RMS Displacement 0.005442 0.001200 NO Predicted change in Energy=-4.840127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795092 -0.715532 -0.464841 2 6 0 0.824336 0.743137 -0.414467 3 6 0 2.018457 1.384694 0.120672 4 6 0 3.085071 0.658785 0.534541 5 6 0 3.055491 -0.788042 0.485616 6 6 0 1.960912 -1.440119 0.024591 7 6 0 -0.378285 -1.365308 -0.762048 8 6 0 -0.321956 1.459500 -0.662548 9 1 0 2.023052 2.473929 0.158344 10 1 0 3.986872 1.135609 0.917255 11 1 0 3.936391 -1.326072 0.834353 12 1 0 1.920906 -2.528683 -0.011563 13 1 0 -1.110695 -1.004851 -1.478160 14 1 0 -1.068952 1.180101 -1.399364 15 16 0 -1.589081 0.020551 0.728796 16 8 0 -1.119769 -0.039393 2.071735 17 8 0 -2.934005 0.063916 0.257673 18 1 0 -0.501234 -2.422772 -0.557806 19 1 0 -0.401559 2.504522 -0.385479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500079 1.457359 0.000000 4 C 2.851582 2.453295 1.354952 0.000000 5 C 2.453167 2.851791 2.435036 1.447956 0.000000 6 C 1.457295 2.500237 2.827032 2.434992 1.354936 7 C 1.373810 2.452070 3.753142 4.215795 3.698745 8 C 2.453089 1.374302 2.469122 3.698919 4.216263 9 H 3.474033 2.181897 1.089896 2.136389 3.437076 10 H 3.940098 3.453860 2.138046 1.089530 2.180416 11 H 3.453755 3.940313 3.396478 2.180434 1.089532 12 H 2.181842 3.474133 3.916825 3.437072 2.136423 13 H 2.177739 2.816247 4.249445 4.941974 4.610914 14 H 2.818052 2.178417 3.447385 4.611688 4.943457 15 S 2.766020 2.766543 3.904489 4.721523 4.720700 16 O 3.249320 3.251631 3.960194 4.531126 4.528692 17 O 3.877593 3.877917 5.127388 6.054734 6.054077 18 H 2.145640 3.435208 4.615839 4.852916 4.051094 19 H 3.436134 2.146191 2.714164 4.050898 4.852935 6 7 8 9 10 6 C 0.000000 7 C 2.469056 0.000000 8 C 3.753857 2.827121 0.000000 9 H 3.916826 4.620961 2.683653 0.000000 10 H 3.396431 5.303700 4.600726 2.494721 0.000000 11 H 2.138046 4.600702 5.304116 4.307884 2.463594 12 H 1.089898 2.683830 4.621668 5.006539 4.307895 13 H 3.447099 1.085896 2.712998 4.959882 6.025344 14 H 4.251268 2.713356 1.085801 3.696070 5.561480 15 S 3.902808 2.368385 2.368969 4.403632 5.689474 16 O 3.955177 3.215303 3.218616 4.455915 5.365747 17 O 5.126076 3.100680 3.101171 5.512753 7.034352 18 H 2.714213 1.084002 3.887820 5.555409 5.914471 19 H 4.616234 3.888178 1.084055 2.485039 4.778008 11 12 13 14 15 11 H 0.000000 12 H 2.494800 0.000000 13 H 5.560933 3.696427 0.000000 14 H 6.026927 4.961887 2.186771 0.000000 15 S 5.688179 4.400765 2.480112 2.478740 0.000000 16 O 5.362035 4.447741 3.678851 3.679440 1.423845 17 O 7.033276 5.510373 2.734929 2.733141 1.425713 18 H 4.778427 2.485228 1.796940 3.743155 2.967926 19 H 5.914326 5.555790 3.743330 1.796515 2.970172 16 17 18 19 16 O 0.000000 17 O 2.567673 0.000000 18 H 3.602439 3.573093 0.000000 19 H 3.609049 3.575400 4.931313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656009 -0.727860 -0.646610 2 6 0 0.656606 0.731966 -0.642885 3 6 0 1.803245 1.413435 -0.055763 4 6 0 2.854118 0.722037 0.447756 5 6 0 2.852889 -0.725916 0.445063 6 6 0 1.801087 -1.413590 -0.061564 7 6 0 -0.484791 -1.409528 -0.994827 8 6 0 -0.484064 1.417578 -0.985690 9 1 0 1.786480 2.503201 -0.054002 10 1 0 3.721545 1.228323 0.870036 11 1 0 3.719280 -1.235267 0.865785 12 1 0 1.782409 -2.503326 -0.064045 13 1 0 -1.176750 -1.086488 -1.766843 14 1 0 -1.178126 1.100265 -1.758060 15 16 0 -1.811153 -0.000521 0.370718 16 8 0 -1.426494 -0.008331 1.741597 17 8 0 -3.124240 0.001562 -0.184671 18 1 0 -0.601937 -2.462110 -0.763725 19 1 0 -0.599173 2.469180 -0.748927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046942 0.7008345 0.6544080 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 337.6893285982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001535 0.000626 0.000042 Ang= -0.19 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) = 0.400272962230E-02 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 0.000218372 0.000195682 -0.000025902 2 6 -0.000063795 0.000217645 -0.000044566 3 6 0.000081780 -0.000019361 0.000079441 4 6 -0.000066669 0.000086088 -0.000026594 5 6 -0.000054041 -0.000069096 -0.000035837 6 6 0.000106012 -0.000002884 0.000072257 7 6 -0.000278352 -0.000258187 -0.000016847 8 6 0.000193963 -0.000045819 0.000057526 9 1 0.000010093 -0.000000844 0.000003112 10 1 -0.000004021 0.000007346 -0.000001427 11 1 -0.000004515 -0.000006475 -0.000000200 12 1 0.000011076 -0.000000836 0.000003495 13 1 -0.000013440 0.000008718 0.000030740 14 1 0.000013057 -0.000042711 -0.000019967 15 16 -0.000142739 -0.000065058 0.000029493 16 8 0.000058796 0.000035406 0.000005995 17 8 -0.000035332 0.000017052 0.000021105 18 1 -0.000035077 -0.000055241 -0.000089730 19 1 0.000004830 -0.000001424 -0.000042094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278352 RMS 0.000086777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387634 RMS 0.000051144 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05481 0.00457 0.00665 0.00669 0.00980 Eigenvalues --- 0.01122 0.01221 0.01559 0.01760 0.02081 Eigenvalues --- 0.02371 0.02545 0.02614 0.02749 0.02939 Eigenvalues --- 0.03138 0.03379 0.03533 0.03882 0.04291 Eigenvalues --- 0.04570 0.04754 0.05294 0.05722 0.09933 Eigenvalues --- 0.10449 0.10823 0.10907 0.11446 0.11634 Eigenvalues --- 0.14963 0.15300 0.16144 0.25756 0.25807 Eigenvalues --- 0.26209 0.26326 0.27072 0.27148 0.27675 Eigenvalues --- 0.28121 0.32250 0.39056 0.40233 0.47761 Eigenvalues --- 0.50202 0.51363 0.52408 0.53813 0.54244 Eigenvalues --- 0.71087 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 A31 1 -0.59193 -0.58682 0.20642 -0.19757 0.17593 D12 D22 A22 R3 A28 1 0.17441 -0.16387 0.13022 0.10503 0.09784 RFO step: Lambda0=1.545297403D-07 Lambda=-2.31868666D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179182 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00008 0.00000 0.00014 0.00014 2.75882 R2 2.75389 0.00008 0.00000 0.00001 0.00001 2.75390 R3 2.59612 0.00039 0.00000 0.00124 0.00124 2.59736 R4 2.75401 0.00004 0.00000 -0.00006 -0.00006 2.75395 R5 2.59705 -0.00014 0.00000 -0.00015 -0.00015 2.59690 R6 2.56049 -0.00009 0.00000 -0.00014 -0.00014 2.56035 R7 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05959 R8 2.73624 0.00006 0.00000 0.00006 0.00006 2.73630 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56046 -0.00007 0.00000 -0.00009 -0.00009 2.56036 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05959 R13 2.05205 -0.00001 0.00000 0.00002 0.00002 2.05206 R14 4.47560 0.00006 0.00000 -0.00035 -0.00035 4.47525 R15 2.04847 0.00004 0.00000 -0.00002 -0.00002 2.04845 R16 2.05187 0.00002 0.00000 0.00014 0.00014 2.05200 R17 4.47670 0.00011 0.00000 -0.00148 -0.00148 4.47522 R18 2.04857 -0.00001 0.00000 -0.00009 -0.00009 2.04847 R19 2.69068 0.00002 0.00000 0.00016 0.00016 2.69084 R20 2.69421 0.00003 0.00000 0.00001 0.00001 2.69422 A1 2.05918 -0.00003 0.00000 -0.00006 -0.00006 2.05912 A2 2.09113 0.00002 0.00000 0.00008 0.00008 2.09121 A3 2.11854 0.00002 0.00000 -0.00004 -0.00004 2.11850 A4 2.05890 0.00000 0.00000 0.00013 0.00013 2.05903 A5 2.09198 -0.00002 0.00000 -0.00079 -0.00079 2.09119 A6 2.11794 0.00002 0.00000 0.00059 0.00059 2.11853 A7 2.11920 0.00000 0.00000 -0.00014 -0.00014 2.11905 A8 2.04440 0.00001 0.00000 0.00012 0.00012 2.04452 A9 2.11946 -0.00001 0.00000 0.00003 0.00003 2.11948 A10 2.10473 0.00002 0.00000 0.00006 0.00006 2.10479 A11 2.12279 -0.00002 0.00000 -0.00009 -0.00009 2.12271 A12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A13 2.10469 0.00002 0.00000 0.00010 0.00010 2.10478 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12281 -0.00002 0.00000 -0.00010 -0.00010 2.12271 A16 2.11911 0.00000 0.00000 -0.00009 -0.00009 2.11902 A17 2.04440 0.00001 0.00000 0.00013 0.00013 2.04454 A18 2.11953 -0.00001 0.00000 -0.00004 -0.00004 2.11950 A19 2.16728 -0.00003 0.00000 -0.00062 -0.00062 2.16666 A20 1.59450 -0.00006 0.00000 -0.00049 -0.00049 1.59402 A21 2.11473 0.00006 0.00000 0.00082 0.00082 2.11555 A22 1.44654 -0.00001 0.00000 -0.00024 -0.00024 1.44630 A23 1.95150 -0.00003 0.00000 -0.00066 -0.00066 1.95083 A24 1.97603 0.00006 0.00000 0.00197 0.00197 1.97800 A25 2.16783 0.00002 0.00000 -0.00069 -0.00069 2.16714 A26 1.59430 0.00006 0.00000 0.00011 0.00011 1.59441 A27 2.11484 -0.00005 0.00000 0.00013 0.00013 2.11497 A28 1.44473 -0.00003 0.00000 0.00145 0.00145 1.44618 A29 1.95086 0.00002 0.00000 0.00013 0.00013 1.95098 A30 1.97812 0.00000 0.00000 -0.00041 -0.00041 1.97771 A31 1.27894 0.00002 0.00000 0.00005 0.00005 1.27899 A32 1.98293 0.00002 0.00000 -0.00013 -0.00013 1.98280 A33 1.86717 -0.00001 0.00000 0.00139 0.00139 1.86856 A34 1.98583 -0.00008 0.00000 -0.00362 -0.00362 1.98220 A35 1.86714 0.00004 0.00000 0.00309 0.00309 1.87022 A36 2.24450 0.00001 0.00000 -0.00041 -0.00041 2.24409 D1 0.00133 -0.00001 0.00000 -0.00096 -0.00096 0.00037 D2 -2.96142 -0.00001 0.00000 -0.00062 -0.00062 -2.96204 D3 2.96439 -0.00002 0.00000 -0.00113 -0.00113 2.96327 D4 0.00165 -0.00002 0.00000 -0.00079 -0.00079 0.00086 D5 -0.02605 0.00000 0.00000 0.00050 0.00050 -0.02555 D6 3.13275 0.00000 0.00000 0.00043 0.00043 3.13317 D7 -2.98617 0.00001 0.00000 0.00066 0.00066 -2.98551 D8 0.17263 0.00001 0.00000 0.00058 0.00058 0.17322 D9 0.64249 -0.00002 0.00000 -0.00029 -0.00029 0.64219 D10 -0.79416 0.00002 0.00000 0.00029 0.00029 -0.79388 D11 -2.86015 -0.00003 0.00000 -0.00206 -0.00206 -2.86221 D12 -2.68385 -0.00003 0.00000 -0.00047 -0.00047 -2.68432 D13 2.16268 0.00001 0.00000 0.00011 0.00011 2.16279 D14 0.09670 -0.00004 0.00000 -0.00224 -0.00224 0.09446 D15 0.02425 0.00001 0.00000 0.00080 0.00080 0.02505 D16 -3.13446 0.00001 0.00000 0.00081 0.00081 -3.13365 D17 2.98420 0.00001 0.00000 0.00031 0.00031 2.98451 D18 -0.17451 0.00000 0.00000 0.00032 0.00032 -0.17419 D19 -0.64242 -0.00001 0.00000 -0.00091 -0.00091 -0.64333 D20 0.79186 -0.00001 0.00000 0.00097 0.00097 0.79283 D21 2.86030 0.00002 0.00000 0.00059 0.00059 2.86088 D22 2.68421 -0.00001 0.00000 -0.00051 -0.00051 2.68370 D23 -2.16470 0.00000 0.00000 0.00137 0.00137 -2.16333 D24 -0.09626 0.00003 0.00000 0.00099 0.00099 -0.09527 D25 -0.02583 -0.00001 0.00000 -0.00014 -0.00014 -0.02597 D26 3.12071 -0.00001 0.00000 -0.00014 -0.00014 3.12057 D27 3.13362 0.00000 0.00000 -0.00016 -0.00016 3.13346 D28 -0.00303 0.00000 0.00000 -0.00016 -0.00016 -0.00318 D29 0.00051 -0.00001 0.00000 -0.00036 -0.00036 0.00015 D30 -3.13644 0.00000 0.00000 -0.00021 -0.00021 -3.13665 D31 3.13734 -0.00001 0.00000 -0.00035 -0.00035 3.13699 D32 0.00039 0.00000 0.00000 -0.00021 -0.00021 0.00018 D33 0.02578 0.00001 0.00000 0.00016 0.00016 0.02594 D34 -3.13376 0.00001 0.00000 0.00025 0.00025 -3.13351 D35 -3.12063 0.00000 0.00000 0.00001 0.00001 -3.12062 D36 0.00301 0.00000 0.00000 0.00010 0.00010 0.00311 D37 0.87970 -0.00008 0.00000 0.00022 0.00022 0.87992 D38 -1.02545 0.00000 0.00000 0.00419 0.00419 -1.02126 D39 2.67957 -0.00002 0.00000 0.00321 0.00321 2.68278 D40 -1.28947 -0.00005 0.00000 0.00077 0.00077 -1.28870 D41 3.08857 0.00003 0.00000 0.00474 0.00474 3.09330 D42 0.51040 0.00000 0.00000 0.00376 0.00376 0.51416 D43 3.06120 -0.00002 0.00000 0.00154 0.00154 3.06274 D44 1.15605 0.00006 0.00000 0.00550 0.00550 1.16155 D45 -1.42212 0.00003 0.00000 0.00453 0.00453 -1.41759 D46 -0.87865 -0.00006 0.00000 -0.00112 -0.00112 -0.87977 D47 1.02282 -0.00002 0.00000 -0.00064 -0.00064 1.02218 D48 -2.67856 -0.00004 0.00000 -0.00189 -0.00189 -2.68045 D49 1.29121 -0.00005 0.00000 -0.00191 -0.00191 1.28929 D50 -3.09051 -0.00001 0.00000 -0.00144 -0.00144 -3.09195 D51 -0.50870 -0.00003 0.00000 -0.00269 -0.00269 -0.51139 D52 -3.06085 -0.00005 0.00000 -0.00119 -0.00119 -3.06204 D53 -1.15938 -0.00001 0.00000 -0.00071 -0.00071 -1.16010 D54 1.42242 -0.00003 0.00000 -0.00196 -0.00196 1.42046 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.008893 0.001800 NO RMS Displacement 0.001792 0.001200 NO Predicted change in Energy=-1.082062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795092 -0.715509 -0.465134 2 6 0 0.824461 0.743222 -0.414542 3 6 0 2.018052 1.384730 0.121746 4 6 0 3.084493 0.658713 0.535636 5 6 0 3.055196 -0.788117 0.485753 6 6 0 1.960909 -1.440193 0.024179 7 6 0 -0.378904 -1.365551 -0.762341 8 6 0 -0.322085 1.458773 -0.663346 9 1 0 2.022409 2.473927 0.160277 10 1 0 3.986010 1.135477 0.919107 11 1 0 3.936096 -1.326218 0.834391 12 1 0 1.921166 -2.528739 -0.012431 13 1 0 -1.111193 -1.004323 -1.478202 14 1 0 -1.067689 1.178663 -1.401406 15 16 0 -1.588456 0.021006 0.728570 16 8 0 -1.115063 -0.034889 2.070343 17 8 0 -2.934999 0.062558 0.261910 18 1 0 -0.501967 -2.423411 -0.560285 19 1 0 -0.402482 2.503854 -0.386924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459903 0.000000 3 C 2.500212 1.457325 0.000000 4 C 2.851558 2.453105 1.354881 0.000000 5 C 2.453065 2.851616 2.435043 1.447986 0.000000 6 C 1.457300 2.500258 2.827184 2.435043 1.354886 7 C 1.374465 2.452749 3.753805 4.216338 3.699217 8 C 2.452524 1.374221 2.469431 3.698976 4.216037 9 H 3.474183 2.181934 1.089888 2.136333 3.437080 10 H 3.940080 3.453676 2.137936 1.089535 2.180464 11 H 3.453641 3.940139 3.396468 2.180466 1.089535 12 H 2.181923 3.474218 3.916967 3.437085 2.136346 13 H 2.177991 2.816388 4.249656 4.942167 4.611145 14 H 2.816814 2.178012 3.447354 4.611192 4.942446 15 S 2.765625 2.765947 3.903187 4.720205 4.719866 16 O 3.246626 3.246824 3.953322 4.524674 4.524306 17 O 3.879119 3.880004 5.128401 6.055131 6.054436 18 H 2.146706 3.436309 4.617098 4.854196 4.052381 19 H 3.435782 2.146153 2.714805 4.051501 4.853264 6 7 8 9 10 6 C 0.000000 7 C 2.469596 0.000000 8 C 3.753499 2.826630 0.000000 9 H 3.916968 4.621593 2.684315 0.000000 10 H 3.396469 5.304232 4.600909 2.494594 0.000000 11 H 2.137942 4.601122 5.303913 4.307868 2.463658 12 H 1.089887 2.684342 4.621269 5.006671 4.307879 13 H 3.447454 1.085906 2.711739 4.960071 6.025555 14 H 4.250070 2.712168 1.085873 3.696657 5.561161 15 S 3.902468 2.368200 2.368184 4.402059 5.687971 16 O 3.952628 3.215073 3.214482 4.448173 5.358735 17 O 5.126860 3.101969 3.103681 5.513704 7.034446 18 H 2.715525 1.083992 3.887716 5.556582 5.915760 19 H 4.616289 3.887646 1.084005 2.486045 4.778811 11 12 13 14 15 11 H 0.000000 12 H 2.494615 0.000000 13 H 5.561190 3.696963 0.000000 14 H 6.025867 4.960578 2.184769 0.000000 15 S 5.687431 4.400878 2.479702 2.479549 0.000000 16 O 5.358107 4.447014 3.678586 3.678042 1.423932 17 O 7.033376 5.511119 2.737242 2.738459 1.425720 18 H 4.779681 2.486526 1.796535 3.741986 2.969306 19 H 5.914754 5.555770 3.741719 1.796610 2.969072 16 17 18 19 16 O 0.000000 17 O 2.567507 0.000000 18 H 3.605708 3.574310 0.000000 19 H 3.604324 3.576948 4.931317 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655795 -0.729807 -0.645185 2 6 0 0.656286 0.730096 -0.645252 3 6 0 1.802283 1.413326 -0.059006 4 6 0 2.853136 0.723358 0.446321 5 6 0 2.852464 -0.724627 0.446671 6 6 0 1.801039 -1.413858 -0.058487 7 6 0 -0.485553 -1.412877 -0.991442 8 6 0 -0.484712 1.413753 -0.990535 9 1 0 1.785068 2.503077 -0.059398 10 1 0 3.720201 1.230892 0.867859 11 1 0 3.718979 -1.232765 0.868610 12 1 0 1.782813 -2.503593 -0.058408 13 1 0 -1.177545 -1.091281 -1.764043 14 1 0 -1.177324 1.093488 -1.763088 15 16 0 -1.810760 0.000409 0.370476 16 8 0 -1.421889 0.000512 1.740280 17 8 0 -3.125768 -0.000916 -0.180368 18 1 0 -0.602490 -2.465311 -0.759607 19 1 0 -0.600705 2.466006 -0.757349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051159 0.7011126 0.6546294 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 337.7078429941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001556 -0.000198 -0.000039 Ang= 0.18 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) = 0.400188310965E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 -0.000172292 -0.000098649 -0.000092394 2 6 0.000029279 -0.000089019 0.000022579 3 6 -0.000032657 0.000009282 0.000005414 4 6 0.000028231 -0.000006803 0.000000898 5 6 0.000024254 0.000004155 0.000004076 6 6 -0.000033940 -0.000004885 -0.000004455 7 6 0.000188026 0.000136173 0.000040393 8 6 -0.000028372 0.000042985 -0.000005025 9 1 -0.000000898 0.000003310 -0.000001891 10 1 0.000000706 -0.000001708 0.000005411 11 1 0.000001628 0.000000996 0.000004091 12 1 -0.000001315 -0.000003084 -0.000002201 13 1 -0.000000119 -0.000000854 0.000016647 14 1 -0.000001524 -0.000016258 0.000010498 15 16 -0.000031881 -0.000033839 -0.000000374 16 8 0.000012105 0.000000938 0.000003274 17 8 0.000004494 0.000021594 -0.000006575 18 1 0.000022341 0.000018190 0.000017814 19 1 -0.000008069 0.000017475 -0.000018182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188026 RMS 0.000046779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228743 RMS 0.000025445 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 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05294 0.00326 0.00562 0.00646 0.00992 Eigenvalues --- 0.01129 0.01221 0.01558 0.01813 0.02061 Eigenvalues --- 0.02361 0.02531 0.02614 0.02742 0.02914 Eigenvalues --- 0.03050 0.03348 0.03508 0.03805 0.04242 Eigenvalues --- 0.04559 0.04719 0.05291 0.05760 0.09926 Eigenvalues --- 0.10455 0.10900 0.10969 0.11444 0.11674 Eigenvalues --- 0.14970 0.15301 0.16171 0.25760 0.25809 Eigenvalues --- 0.26222 0.26328 0.27069 0.27182 0.27677 Eigenvalues --- 0.28121 0.32340 0.39239 0.40702 0.48083 Eigenvalues --- 0.50203 0.51360 0.52610 0.53951 0.54269 Eigenvalues --- 0.71097 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 A31 1 -0.60077 -0.58001 0.20403 -0.19403 0.17444 D12 D22 A22 D20 R3 1 0.16569 -0.15668 0.13263 -0.09601 0.09589 RFO step: Lambda0=1.436458068D-08 Lambda=-3.74893525D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104345 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75882 -0.00003 0.00000 -0.00009 -0.00009 2.75872 R2 2.75390 -0.00001 0.00000 0.00002 0.00002 2.75392 R3 2.59736 -0.00023 0.00000 -0.00056 -0.00056 2.59680 R4 2.75395 0.00000 0.00000 -0.00006 -0.00006 2.75389 R5 2.59690 0.00005 0.00000 0.00026 0.00026 2.59716 R6 2.56035 0.00003 0.00000 0.00005 0.00005 2.56040 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56036 0.00003 0.00000 0.00003 0.00003 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05893 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05206 -0.00001 0.00000 -0.00003 -0.00003 2.05203 R14 4.47525 -0.00001 0.00000 0.00018 0.00018 4.47543 R15 2.04845 -0.00002 0.00000 -0.00002 -0.00002 2.04842 R16 2.05200 0.00000 0.00000 0.00003 0.00003 2.05204 R17 4.47522 -0.00001 0.00000 -0.00165 -0.00165 4.47357 R18 2.04847 0.00001 0.00000 -0.00001 -0.00001 2.04847 R19 2.69084 0.00001 0.00000 0.00004 0.00004 2.69089 R20 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 A1 2.05912 0.00000 0.00000 -0.00004 -0.00004 2.05908 A2 2.09121 0.00001 0.00000 -0.00009 -0.00009 2.09112 A3 2.11850 -0.00002 0.00000 0.00005 0.00005 2.11855 A4 2.05903 0.00001 0.00000 0.00009 0.00009 2.05912 A5 2.09119 -0.00001 0.00000 -0.00007 -0.00007 2.09112 A6 2.11853 0.00000 0.00000 0.00001 0.00001 2.11854 A7 2.11905 0.00000 0.00000 -0.00004 -0.00004 2.11901 A8 2.04452 0.00000 0.00000 0.00003 0.00003 2.04454 A9 2.11948 0.00000 0.00000 0.00002 0.00002 2.11950 A10 2.10479 -0.00001 0.00000 -0.00001 -0.00001 2.10478 A11 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A13 2.10478 -0.00001 0.00000 0.00000 0.00000 2.10479 A14 2.05568 0.00000 0.00000 -0.00002 -0.00002 2.05566 A15 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A16 2.11902 0.00000 0.00000 0.00000 0.00000 2.11902 A17 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A19 2.16666 0.00002 0.00000 0.00010 0.00010 2.16676 A20 1.59402 0.00005 0.00000 0.00035 0.00035 1.59437 A21 2.11555 -0.00003 0.00000 -0.00029 -0.00029 2.11526 A22 1.44630 -0.00002 0.00000 -0.00083 -0.00083 1.44548 A23 1.95083 0.00001 0.00000 0.00027 0.00027 1.95110 A24 1.97800 -0.00002 0.00000 0.00025 0.00025 1.97825 A25 2.16714 -0.00002 0.00000 -0.00047 -0.00047 2.16667 A26 1.59441 -0.00001 0.00000 -0.00002 -0.00002 1.59439 A27 2.11497 0.00002 0.00000 0.00034 0.00034 2.11530 A28 1.44618 0.00000 0.00000 0.00055 0.00055 1.44673 A29 1.95098 0.00000 0.00000 -0.00005 -0.00005 1.95093 A30 1.97771 0.00000 0.00000 -0.00011 -0.00011 1.97761 A31 1.27899 -0.00003 0.00000 0.00008 0.00008 1.27907 A32 1.98280 -0.00001 0.00000 -0.00038 -0.00038 1.98242 A33 1.86856 0.00002 0.00000 0.00089 0.00089 1.86945 A34 1.98220 0.00001 0.00000 -0.00039 -0.00039 1.98181 A35 1.87022 -0.00001 0.00000 -0.00018 -0.00018 1.87004 A36 2.24409 0.00000 0.00000 0.00002 0.00002 2.24411 D1 0.00037 0.00000 0.00000 -0.00096 -0.00096 -0.00059 D2 -2.96204 0.00000 0.00000 -0.00116 -0.00116 -2.96320 D3 2.96327 -0.00001 0.00000 -0.00145 -0.00145 2.96182 D4 0.00086 -0.00001 0.00000 -0.00165 -0.00165 -0.00079 D5 -0.02555 0.00000 0.00000 0.00048 0.00048 -0.02507 D6 3.13317 0.00000 0.00000 0.00051 0.00051 3.13368 D7 -2.98551 0.00000 0.00000 0.00099 0.00099 -2.98452 D8 0.17322 0.00000 0.00000 0.00102 0.00102 0.17423 D9 0.64219 0.00000 0.00000 0.00060 0.00060 0.64279 D10 -0.79388 0.00000 0.00000 0.00137 0.00137 -0.79251 D11 -2.86221 0.00000 0.00000 0.00092 0.00092 -2.86130 D12 -2.68432 0.00000 0.00000 0.00008 0.00008 -2.68424 D13 2.16279 0.00000 0.00000 0.00085 0.00085 2.16365 D14 0.09446 0.00000 0.00000 0.00040 0.00040 0.09486 D15 0.02505 0.00000 0.00000 0.00083 0.00083 0.02588 D16 -3.13365 0.00000 0.00000 0.00084 0.00084 -3.13280 D17 2.98451 0.00000 0.00000 0.00102 0.00102 2.98553 D18 -0.17419 0.00000 0.00000 0.00104 0.00104 -0.17315 D19 -0.64333 0.00002 0.00000 0.00041 0.00041 -0.64292 D20 0.79283 0.00001 0.00000 0.00109 0.00109 0.79391 D21 2.86088 0.00002 0.00000 0.00107 0.00107 2.86195 D22 2.68370 0.00001 0.00000 0.00019 0.00019 2.68389 D23 -2.16333 0.00001 0.00000 0.00087 0.00087 -2.16246 D24 -0.09527 0.00001 0.00000 0.00085 0.00085 -0.09442 D25 -0.02597 0.00000 0.00000 -0.00017 -0.00017 -0.02615 D26 3.12057 0.00000 0.00000 0.00003 0.00003 3.12060 D27 3.13346 0.00000 0.00000 -0.00019 -0.00019 3.13327 D28 -0.00318 0.00000 0.00000 0.00002 0.00002 -0.00317 D29 0.00015 0.00000 0.00000 -0.00035 -0.00035 -0.00019 D30 -3.13665 0.00000 0.00000 -0.00022 -0.00022 -3.13687 D31 3.13699 0.00000 0.00000 -0.00055 -0.00055 3.13644 D32 0.00018 0.00000 0.00000 -0.00042 -0.00042 -0.00024 D33 0.02594 0.00000 0.00000 0.00018 0.00018 0.02612 D34 -3.13351 0.00000 0.00000 0.00015 0.00015 -3.13336 D35 -3.12062 0.00000 0.00000 0.00005 0.00005 -3.12057 D36 0.00311 0.00000 0.00000 0.00002 0.00002 0.00313 D37 0.87992 0.00002 0.00000 -0.00024 -0.00024 0.87968 D38 -1.02126 0.00002 0.00000 0.00010 0.00010 -1.02117 D39 2.68278 -0.00001 0.00000 -0.00062 -0.00062 2.68216 D40 -1.28870 0.00001 0.00000 -0.00034 -0.00034 -1.28904 D41 3.09330 0.00001 0.00000 0.00000 0.00000 3.09330 D42 0.51416 -0.00002 0.00000 -0.00072 -0.00072 0.51344 D43 3.06274 0.00000 0.00000 -0.00030 -0.00030 3.06244 D44 1.16155 0.00000 0.00000 0.00004 0.00004 1.16159 D45 -1.41759 -0.00002 0.00000 -0.00068 -0.00068 -1.41827 D46 -0.87977 0.00003 0.00000 -0.00009 -0.00009 -0.87986 D47 1.02218 0.00001 0.00000 -0.00042 -0.00042 1.02176 D48 -2.68045 0.00001 0.00000 -0.00111 -0.00111 -2.68156 D49 1.28929 0.00001 0.00000 -0.00060 -0.00059 1.28870 D50 -3.09195 -0.00001 0.00000 -0.00092 -0.00092 -3.09287 D51 -0.51139 -0.00001 0.00000 -0.00161 -0.00161 -0.51301 D52 -3.06204 0.00001 0.00000 -0.00043 -0.00043 -3.06247 D53 -1.16010 -0.00001 0.00000 -0.00075 -0.00075 -1.16085 D54 1.42046 -0.00001 0.00000 -0.00144 -0.00144 1.41901 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004009 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-1.802615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795193 -0.715814 -0.465387 2 6 0 0.824325 0.742855 -0.414317 3 6 0 2.017451 1.384465 0.122795 4 6 0 3.084191 0.658551 0.536178 5 6 0 3.055511 -0.788241 0.485069 6 6 0 1.961374 -1.440410 0.023218 7 6 0 -0.378747 -1.365730 -0.761712 8 6 0 -0.322297 1.458318 -0.663791 9 1 0 2.021245 2.473628 0.162399 10 1 0 3.985404 1.135358 0.920312 11 1 0 3.936699 -1.326243 0.833138 12 1 0 1.922039 -2.528946 -0.014179 13 1 0 -1.111519 -1.004677 -1.477140 14 1 0 -1.067201 1.177661 -1.402376 15 16 0 -1.588410 0.021899 0.728264 16 8 0 -1.114512 -0.033232 2.069916 17 8 0 -2.935086 0.064455 0.262097 18 1 0 -0.501521 -2.423494 -0.559046 19 1 0 -0.403097 2.503567 -0.388137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500209 1.457293 0.000000 4 C 2.851583 2.453068 1.354906 0.000000 5 C 2.453090 2.851551 2.435049 1.447979 0.000000 6 C 1.457310 2.500193 2.827186 2.435053 1.354904 7 C 1.374167 2.452387 3.753358 4.215944 3.698931 8 C 2.452549 1.374360 2.469533 3.699150 4.216218 9 H 3.474171 2.181925 1.089890 2.136369 3.437094 10 H 3.940107 3.453652 2.137972 1.089535 2.180452 11 H 3.453672 3.940074 3.396474 2.180450 1.089536 12 H 2.181931 3.474158 3.916970 3.437096 2.136366 13 H 2.177759 2.816195 4.249500 4.942040 4.610992 14 H 2.816328 2.177885 3.447317 4.611022 4.942061 15 S 2.765969 2.765241 3.901976 4.719685 4.720326 16 O 3.246637 3.245429 3.950992 4.523276 4.524474 17 O 3.879823 3.879553 5.127324 6.054731 6.055085 18 H 2.146255 3.435780 4.616350 4.853437 4.051753 19 H 3.436027 2.146475 2.715234 4.052113 4.853912 6 7 8 9 10 6 C 0.000000 7 C 2.469385 0.000000 8 C 3.753633 2.826310 0.000000 9 H 3.916969 4.621106 2.684331 0.000000 10 H 3.396476 5.303816 4.601083 2.494658 0.000000 11 H 2.137969 4.600889 5.304114 4.307885 2.463625 12 H 1.089889 2.684306 4.621398 5.006673 4.307885 13 H 3.447261 1.085887 2.711227 4.959930 6.025458 14 H 4.249574 2.711689 1.085891 3.696830 5.561068 15 S 3.903384 2.368297 2.367311 4.400090 5.687185 16 O 3.953504 3.214812 3.213328 4.444766 5.356896 17 O 5.128060 3.102980 3.102707 5.511739 7.033723 18 H 2.715021 1.083979 3.887359 5.555776 5.914932 19 H 4.616805 3.887366 1.084001 2.486247 4.779433 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 5.561051 3.696773 0.000000 14 H 6.025451 4.959998 2.184068 0.000000 15 S 5.688173 4.402419 2.478929 2.479329 0.000000 16 O 5.358752 4.448897 3.677678 3.677677 1.423955 17 O 7.034312 5.513050 2.737405 2.738374 1.425713 18 H 4.779114 2.486291 1.796674 3.741593 2.969587 19 H 5.915470 5.556285 3.741065 1.796592 2.968163 16 17 18 19 16 O 0.000000 17 O 2.567536 0.000000 18 H 3.605628 3.575809 0.000000 19 H 3.603260 3.575337 4.931007 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656233 -0.731018 -0.644331 2 6 0 0.655676 0.728834 -0.646052 3 6 0 1.800829 1.413652 -0.060089 4 6 0 2.852416 0.725073 0.445674 5 6 0 2.853211 -0.722906 0.446940 6 6 0 1.802291 -1.413532 -0.057408 7 6 0 -0.484775 -1.415043 -0.988637 8 6 0 -0.485745 1.411264 -0.992916 9 1 0 1.782400 2.503385 -0.061024 10 1 0 3.718891 1.233742 0.867056 11 1 0 3.720350 -1.229882 0.869001 12 1 0 1.785105 -2.503285 -0.056505 13 1 0 -1.177498 -1.095108 -1.761248 14 1 0 -1.177497 1.088956 -1.765415 15 16 0 -1.810717 0.000542 0.370342 16 8 0 -1.421253 0.003610 1.739997 17 8 0 -3.125943 -0.001269 -0.179963 18 1 0 -0.600882 -2.467078 -0.754646 19 1 0 -0.602643 2.463924 -0.762047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055417 0.7011728 0.6546616 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 337.7180884657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000778 -0.000032 -0.000176 Ang= 0.09 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) = 0.400181525026E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.000111316 0.000078408 0.000054021 2 6 0.000000262 0.000026010 -0.000029761 3 6 -0.000021773 0.000000390 -0.000008889 4 6 0.000011811 -0.000006942 0.000008542 5 6 0.000012771 0.000003058 0.000001602 6 6 -0.000004065 -0.000000314 0.000000466 7 6 -0.000118411 -0.000023018 -0.000027072 8 6 0.000021001 -0.000033035 0.000018159 9 1 0.000002245 0.000000932 -0.000005431 10 1 -0.000000109 0.000000600 0.000000036 11 1 -0.000000863 -0.000000374 0.000002038 12 1 0.000000037 -0.000000356 -0.000000875 13 1 -0.000008949 -0.000026163 -0.000016930 14 1 -0.000006709 0.000005327 -0.000008789 15 16 0.000013246 -0.000016865 0.000021897 16 8 -0.000009134 -0.000000661 -0.000004420 17 8 -0.000000908 0.000007939 -0.000006124 18 1 -0.000007752 -0.000011462 -0.000005454 19 1 0.000005984 -0.000003475 0.000006983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118411 RMS 0.000027745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136950 RMS 0.000015200 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05579 0.00283 0.00568 0.00651 0.00985 Eigenvalues --- 0.01134 0.01224 0.01557 0.01845 0.02037 Eigenvalues --- 0.02369 0.02522 0.02613 0.02736 0.02909 Eigenvalues --- 0.03023 0.03417 0.03528 0.03807 0.04233 Eigenvalues --- 0.04543 0.04719 0.05304 0.05774 0.09934 Eigenvalues --- 0.10455 0.10902 0.11013 0.11444 0.11698 Eigenvalues --- 0.14972 0.15301 0.16185 0.25762 0.25811 Eigenvalues --- 0.26229 0.26327 0.27072 0.27205 0.27678 Eigenvalues --- 0.28121 0.32353 0.39319 0.41145 0.48342 Eigenvalues --- 0.50204 0.51362 0.52753 0.54065 0.54333 Eigenvalues --- 0.71116 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 A31 1 -0.59412 -0.58611 0.21195 -0.19346 0.16998 D12 D22 A22 R3 A28 1 0.16864 -0.15469 0.13159 0.10467 0.09857 RFO step: Lambda0=6.209588149D-09 Lambda=-1.58640151D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046694 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00002 0.00000 -0.00002 -0.00002 2.75870 R2 2.75392 0.00001 0.00000 0.00000 0.00000 2.75392 R3 2.59680 0.00014 0.00000 0.00029 0.00029 2.59709 R4 2.75389 -0.00001 0.00000 0.00002 0.00002 2.75391 R5 2.59716 -0.00003 0.00000 -0.00015 -0.00015 2.59701 R6 2.56040 0.00002 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00000 0.00000 0.00002 0.00002 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00001 0.00000 0.00000 0.00000 2.56040 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05203 0.00001 0.00000 -0.00001 -0.00001 2.05202 R14 4.47543 0.00000 0.00000 -0.00062 -0.00062 4.47482 R15 2.04842 0.00001 0.00000 0.00008 0.00008 2.04850 R16 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 R17 4.47357 0.00001 0.00000 0.00128 0.00128 4.47485 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04846 R19 2.69089 -0.00001 0.00000 -0.00004 -0.00004 2.69085 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69420 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05911 A2 2.09112 -0.00001 0.00000 0.00003 0.00003 2.09115 A3 2.11855 0.00001 0.00000 -0.00002 -0.00002 2.11853 A4 2.05912 0.00000 0.00000 -0.00003 -0.00003 2.05910 A5 2.09112 0.00000 0.00000 -0.00003 -0.00003 2.09109 A6 2.11854 0.00000 0.00000 0.00003 0.00003 2.11857 A7 2.11901 0.00000 0.00000 0.00002 0.00002 2.11903 A8 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10479 -0.00001 0.00000 -0.00001 -0.00001 2.10477 A14 2.05566 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12272 A16 2.11902 0.00000 0.00000 0.00000 0.00000 2.11903 A17 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 A18 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16676 0.00000 0.00000 0.00029 0.00029 2.16705 A20 1.59437 -0.00001 0.00000 0.00006 0.00006 1.59443 A21 2.11526 0.00001 0.00000 -0.00013 -0.00013 2.11513 A22 1.44548 0.00002 0.00000 0.00066 0.00066 1.44614 A23 1.95110 -0.00001 0.00000 -0.00031 -0.00031 1.95079 A24 1.97825 0.00000 0.00000 -0.00018 -0.00018 1.97807 A25 2.16667 0.00001 0.00000 0.00025 0.00025 2.16691 A26 1.59439 0.00002 0.00000 -0.00003 -0.00003 1.59436 A27 2.11530 -0.00002 0.00000 -0.00011 -0.00011 2.11520 A28 1.44673 -0.00001 0.00000 -0.00038 -0.00038 1.44634 A29 1.95093 0.00000 0.00000 -0.00005 -0.00005 1.95089 A30 1.97761 0.00000 0.00000 0.00021 0.00021 1.97781 A31 1.27907 0.00000 0.00000 -0.00010 -0.00010 1.27897 A32 1.98242 0.00001 0.00000 -0.00017 -0.00017 1.98225 A33 1.86945 -0.00001 0.00000 0.00002 0.00002 1.86948 A34 1.98181 0.00000 0.00000 0.00067 0.00067 1.98248 A35 1.87004 0.00000 0.00000 -0.00062 -0.00062 1.86942 A36 2.24411 0.00000 0.00000 0.00009 0.00009 2.24420 D1 -0.00059 0.00000 0.00000 0.00014 0.00014 -0.00045 D2 -2.96320 0.00001 0.00000 0.00030 0.00030 -2.96290 D3 2.96182 0.00001 0.00000 0.00032 0.00032 2.96214 D4 -0.00079 0.00001 0.00000 0.00048 0.00048 -0.00030 D5 -0.02507 0.00000 0.00000 0.00000 0.00000 -0.02507 D6 3.13368 0.00000 0.00000 0.00001 0.00001 3.13369 D7 -2.98452 0.00000 0.00000 -0.00019 -0.00019 -2.98470 D8 0.17423 0.00000 0.00000 -0.00018 -0.00018 0.17405 D9 0.64279 0.00001 0.00000 0.00025 0.00025 0.64304 D10 -0.79251 -0.00001 0.00000 -0.00057 -0.00057 -0.79308 D11 -2.86130 0.00000 0.00000 -0.00034 -0.00034 -2.86164 D12 -2.68424 0.00001 0.00000 0.00044 0.00044 -2.68379 D13 2.16365 -0.00001 0.00000 -0.00038 -0.00038 2.16327 D14 0.09486 0.00000 0.00000 -0.00015 -0.00015 0.09471 D15 0.02588 0.00000 0.00000 -0.00018 -0.00018 0.02570 D16 -3.13280 0.00000 0.00000 -0.00021 -0.00021 -3.13301 D17 2.98553 -0.00001 0.00000 -0.00035 -0.00035 2.98518 D18 -0.17315 -0.00001 0.00000 -0.00038 -0.00038 -0.17354 D19 -0.64292 -0.00001 0.00000 0.00004 0.00004 -0.64288 D20 0.79391 -0.00001 0.00000 -0.00046 -0.00046 0.79345 D21 2.86195 -0.00001 0.00000 -0.00027 -0.00027 2.86168 D22 2.68389 0.00000 0.00000 0.00022 0.00022 2.68411 D23 -2.16246 0.00000 0.00000 -0.00029 -0.00029 -2.16275 D24 -0.09442 0.00000 0.00000 -0.00010 -0.00010 -0.09452 D25 -0.02615 0.00000 0.00000 0.00008 0.00008 -0.02607 D26 3.12060 0.00000 0.00000 0.00006 0.00006 3.12066 D27 3.13327 0.00000 0.00000 0.00011 0.00011 3.13338 D28 -0.00317 0.00000 0.00000 0.00009 0.00009 -0.00307 D29 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D30 -3.13687 0.00000 0.00000 0.00004 0.00004 -3.13683 D31 3.13644 0.00000 0.00000 0.00008 0.00008 3.13652 D32 -0.00024 0.00000 0.00000 0.00005 0.00005 -0.00019 D33 0.02612 0.00000 0.00000 -0.00011 -0.00011 0.02601 D34 -3.13336 0.00000 0.00000 -0.00012 -0.00012 -3.13348 D35 -3.12057 0.00000 0.00000 -0.00008 -0.00008 -3.12065 D36 0.00313 0.00000 0.00000 -0.00009 -0.00009 0.00304 D37 0.87968 -0.00001 0.00000 0.00004 0.00004 0.87972 D38 -1.02117 -0.00001 0.00000 -0.00069 -0.00069 -1.02186 D39 2.68216 -0.00001 0.00000 -0.00065 -0.00065 2.68150 D40 -1.28904 -0.00001 0.00000 -0.00020 -0.00020 -1.28924 D41 3.09330 -0.00001 0.00000 -0.00094 -0.00094 3.09236 D42 0.51344 -0.00001 0.00000 -0.00090 -0.00090 0.51254 D43 3.06244 0.00000 0.00000 -0.00013 -0.00013 3.06231 D44 1.16159 0.00000 0.00000 -0.00087 -0.00087 1.16073 D45 -1.41827 0.00000 0.00000 -0.00083 -0.00083 -1.41910 D46 -0.87986 -0.00002 0.00000 0.00000 0.00000 -0.87986 D47 1.02176 -0.00001 0.00000 -0.00033 -0.00033 1.02143 D48 -2.68156 -0.00001 0.00000 -0.00015 -0.00015 -2.68171 D49 1.28870 -0.00001 0.00000 0.00027 0.00027 1.28897 D50 -3.09287 0.00001 0.00000 -0.00006 -0.00006 -3.09293 D51 -0.51301 0.00000 0.00000 0.00013 0.00013 -0.51288 D52 -3.06247 -0.00001 0.00000 0.00007 0.00007 -3.06240 D53 -1.16085 0.00000 0.00000 -0.00026 -0.00026 -1.16111 D54 1.41901 0.00000 0.00000 -0.00008 -0.00008 1.41894 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003274 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-7.621726D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795149 -0.715603 -0.465259 2 6 0 0.824437 0.743062 -0.414473 3 6 0 2.017713 1.384623 0.122398 4 6 0 3.084340 0.658659 0.535995 5 6 0 3.055432 -0.788154 0.485280 6 6 0 1.961222 -1.440260 0.023515 7 6 0 -0.378916 -1.365551 -0.761733 8 6 0 -0.322137 1.458513 -0.663763 9 1 0 2.021719 2.473801 0.161612 10 1 0 3.985621 1.135440 0.919995 11 1 0 3.936508 -1.326213 0.833539 12 1 0 1.921760 -2.528801 -0.013690 13 1 0 -1.111575 -1.004943 -1.477491 14 1 0 -1.067427 1.177955 -1.402007 15 16 0 -1.588489 0.021358 0.728469 16 8 0 -1.114965 -0.034964 2.070183 17 8 0 -2.934988 0.064676 0.261866 18 1 0 -0.501589 -2.423377 -0.559108 19 1 0 -0.402772 2.503752 -0.388025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459843 0.000000 3 C 2.500191 1.457306 0.000000 4 C 2.851579 2.453094 1.354909 0.000000 5 C 2.453094 2.851582 2.435058 1.447991 0.000000 6 C 1.457311 2.500202 2.827178 2.435055 1.354904 7 C 1.374320 2.452529 3.753529 4.216119 3.699078 8 C 2.452451 1.374281 2.469496 3.699090 4.216135 9 H 3.474153 2.181929 1.089891 2.136367 3.437103 10 H 3.940102 3.453672 2.137969 1.089534 2.180469 11 H 3.453673 3.940104 3.396488 2.180468 1.089535 12 H 2.181938 3.474166 3.916965 3.437098 2.136360 13 H 2.178056 2.816678 4.249955 4.942408 4.611228 14 H 2.816425 2.177959 3.447406 4.611148 4.942207 15 S 2.765832 2.765752 3.902628 4.720013 4.720218 16 O 3.246577 3.246555 3.952565 4.524268 4.524536 17 O 3.879622 3.879552 5.127471 6.054772 6.054946 18 H 2.146353 3.435928 4.616514 4.853564 4.051803 19 H 3.435873 2.146339 2.715093 4.051929 4.853709 6 7 8 9 10 6 C 0.000000 7 C 2.469502 0.000000 8 C 3.753528 2.826334 0.000000 9 H 3.916964 4.621281 2.684346 0.000000 10 H 3.396483 5.303993 4.601026 2.494647 0.000000 11 H 2.137966 4.601013 5.304024 4.307901 2.463660 12 H 1.089891 2.684367 4.621293 5.006670 4.307894 13 H 3.447405 1.085881 2.711823 4.960429 6.025827 14 H 4.249692 2.711720 1.085898 3.696883 5.561186 15 S 3.903042 2.367971 2.367989 4.401069 5.687579 16 O 3.953054 3.214339 3.214578 4.446946 5.358055 17 O 5.127818 3.102710 3.102671 5.512067 7.033811 18 H 2.715034 1.084021 3.887445 5.555977 5.915064 19 H 4.616608 3.887381 1.084000 2.486193 4.779246 11 12 13 14 15 11 H 0.000000 12 H 2.494639 0.000000 13 H 5.561225 3.696753 0.000000 14 H 6.025603 4.960111 2.184650 0.000000 15 S 5.687933 4.401813 2.479315 2.479546 0.000000 16 O 5.358543 4.447858 3.677888 3.678251 1.423936 17 O 7.034119 5.512717 2.737568 2.737818 1.425712 18 H 4.779115 2.486206 1.796515 3.741690 2.969164 19 H 5.915252 5.556092 3.741694 1.796569 2.968966 16 17 18 19 16 O 0.000000 17 O 2.567571 0.000000 18 H 3.604708 3.575728 0.000000 19 H 3.604869 3.575411 4.931088 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656080 -0.730054 -0.645070 2 6 0 0.656000 0.729790 -0.645369 3 6 0 1.801437 1.413633 -0.058792 4 6 0 2.852733 0.724203 0.446422 5 6 0 2.852976 -0.723788 0.446386 6 6 0 1.801853 -1.413546 -0.058729 7 6 0 -0.485170 -1.413479 -0.990375 8 6 0 -0.485227 1.412855 -0.991301 9 1 0 1.783471 2.503375 -0.058838 10 1 0 3.719374 1.232173 0.868303 11 1 0 3.719869 -1.231487 0.868078 12 1 0 1.784302 -2.503295 -0.058910 13 1 0 -1.177654 -1.092957 -1.762948 14 1 0 -1.177422 1.091693 -1.763890 15 16 0 -1.810787 0.000092 0.370450 16 8 0 -1.421736 0.000293 1.740206 17 8 0 -3.125800 -0.000056 -0.180363 18 1 0 -0.601403 -2.465822 -0.757643 19 1 0 -0.601757 2.465266 -0.759119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053379 0.7011202 0.6546338 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 337.7119335525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000652 0.000023 0.000073 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) = 0.400175109348E-02 A.U. after 12 cycles NFock= 11 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 -0.000018134 -0.000011600 -0.000017908 2 6 0.000000416 -0.000018120 0.000001541 3 6 -0.000007936 0.000000792 -0.000004054 4 6 0.000002097 -0.000006579 0.000005673 5 6 0.000009524 0.000009277 0.000000417 6 6 -0.000016669 0.000000556 0.000000122 7 6 0.000027540 -0.000003633 0.000004908 8 6 -0.000006655 0.000013223 0.000003543 9 1 0.000001300 0.000000123 -0.000003583 10 1 0.000000723 -0.000000662 -0.000000737 11 1 0.000000236 0.000000776 0.000000939 12 1 -0.000001891 0.000000158 0.000000917 13 1 0.000004725 0.000011266 0.000002560 14 1 0.000001551 -0.000004722 0.000007716 15 16 0.000009548 -0.000004269 -0.000009204 16 8 -0.000002060 0.000003218 0.000000348 17 8 -0.000002235 0.000000372 -0.000000367 18 1 -0.000000269 0.000006352 0.000004920 19 1 -0.000001810 0.000003473 0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027540 RMS 0.000007630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031502 RMS 0.000004376 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05579 0.00209 0.00570 0.00663 0.00932 Eigenvalues --- 0.01131 0.01224 0.01545 0.01890 0.02052 Eigenvalues --- 0.02367 0.02539 0.02614 0.02731 0.02894 Eigenvalues --- 0.03006 0.03486 0.03671 0.03848 0.04335 Eigenvalues --- 0.04555 0.04736 0.05314 0.05781 0.09949 Eigenvalues --- 0.10462 0.10902 0.11032 0.11444 0.11713 Eigenvalues --- 0.14975 0.15301 0.16197 0.25765 0.25817 Eigenvalues --- 0.26234 0.26326 0.27076 0.27214 0.27680 Eigenvalues --- 0.28122 0.32408 0.39347 0.41416 0.48539 Eigenvalues --- 0.50205 0.51364 0.52875 0.54126 0.54495 Eigenvalues --- 0.71129 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 A31 1 -0.59753 -0.58306 0.21058 -0.19121 0.17177 D12 D22 A22 R3 A28 1 0.16632 -0.14990 0.13167 0.09988 0.09374 RFO step: Lambda0=4.016424034D-10 Lambda=-4.25997723D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059517 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00004 0.00004 2.75874 R2 2.75392 -0.00001 0.00000 0.00000 0.00000 2.75392 R3 2.59709 -0.00003 0.00000 -0.00014 -0.00014 2.59695 R4 2.75391 0.00000 0.00000 0.00005 0.00005 2.75395 R5 2.59701 0.00000 0.00000 -0.00004 -0.00004 2.59698 R6 2.56041 0.00000 0.00000 -0.00002 -0.00002 2.56039 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 -0.00001 0.00000 -0.00002 -0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00001 0.00000 0.00001 0.00001 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00004 0.00004 2.05205 R14 4.47482 0.00000 0.00000 -0.00079 -0.00079 4.47402 R15 2.04850 -0.00001 0.00000 -0.00002 -0.00002 2.04848 R16 2.05205 -0.00001 0.00000 -0.00005 -0.00005 2.05200 R17 4.47485 -0.00001 0.00000 0.00089 0.00089 4.47574 R18 2.04846 0.00000 0.00000 -0.00001 -0.00001 2.04846 R19 2.69085 0.00000 0.00000 -0.00002 -0.00002 2.69083 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05911 0.00000 0.00000 -0.00003 -0.00003 2.05907 A2 2.09115 0.00000 0.00000 0.00011 0.00011 2.09125 A3 2.11853 0.00000 0.00000 -0.00011 -0.00011 2.11841 A4 2.05910 0.00000 0.00000 -0.00003 -0.00003 2.05907 A5 2.09109 0.00000 0.00000 0.00021 0.00021 2.09130 A6 2.11857 0.00000 0.00000 -0.00017 -0.00017 2.11840 A7 2.11903 0.00000 0.00000 0.00004 0.00004 2.11907 A8 2.04453 0.00000 0.00000 -0.00003 -0.00003 2.04450 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A11 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12274 A16 2.11903 0.00000 0.00000 0.00005 0.00004 2.11907 A17 2.04454 0.00000 0.00000 -0.00003 -0.00003 2.04451 A18 2.11949 0.00000 0.00000 -0.00002 -0.00002 2.11947 A19 2.16705 0.00000 0.00000 -0.00025 -0.00025 2.16679 A20 1.59443 0.00000 0.00000 0.00006 0.00006 1.59449 A21 2.11513 0.00000 0.00000 0.00005 0.00005 2.11518 A22 1.44614 0.00000 0.00000 0.00025 0.00025 1.44638 A23 1.95079 0.00001 0.00000 0.00020 0.00020 1.95099 A24 1.97807 0.00000 0.00000 -0.00039 -0.00039 1.97768 A25 2.16691 -0.00001 0.00000 -0.00002 -0.00002 2.16689 A26 1.59436 0.00000 0.00000 -0.00019 -0.00019 1.59418 A27 2.11520 0.00001 0.00000 0.00010 0.00010 2.11529 A28 1.44634 0.00000 0.00000 -0.00082 -0.00082 1.44552 A29 1.95089 0.00000 0.00000 0.00010 0.00010 1.95099 A30 1.97781 0.00000 0.00000 0.00044 0.00044 1.97826 A31 1.27897 0.00000 0.00000 0.00017 0.00017 1.27914 A32 1.98225 0.00000 0.00000 -0.00025 -0.00025 1.98201 A33 1.86948 0.00000 0.00000 -0.00016 -0.00016 1.86932 A34 1.98248 0.00000 0.00000 0.00044 0.00044 1.98292 A35 1.86942 0.00000 0.00000 -0.00028 -0.00028 1.86914 A36 2.24420 0.00000 0.00000 0.00010 0.00010 2.24430 D1 -0.00045 0.00000 0.00000 0.00073 0.00073 0.00028 D2 -2.96290 0.00000 0.00000 0.00070 0.00070 -2.96220 D3 2.96214 0.00000 0.00000 0.00046 0.00046 2.96260 D4 -0.00030 0.00000 0.00000 0.00043 0.00043 0.00012 D5 -0.02507 0.00000 0.00000 -0.00045 -0.00045 -0.02551 D6 3.13369 0.00000 0.00000 -0.00046 -0.00046 3.13323 D7 -2.98470 0.00000 0.00000 -0.00020 -0.00020 -2.98490 D8 0.17405 0.00000 0.00000 -0.00021 -0.00021 0.17385 D9 0.64304 0.00000 0.00000 0.00005 0.00005 0.64309 D10 -0.79308 0.00000 0.00000 -0.00031 -0.00031 -0.79339 D11 -2.86164 0.00000 0.00000 0.00010 0.00010 -2.86154 D12 -2.68379 0.00000 0.00000 -0.00022 -0.00022 -2.68402 D13 2.16327 0.00000 0.00000 -0.00058 -0.00058 2.16269 D14 0.09471 0.00000 0.00000 -0.00017 -0.00017 0.09454 D15 0.02570 0.00000 0.00000 -0.00059 -0.00059 0.02511 D16 -3.13301 0.00000 0.00000 -0.00065 -0.00065 -3.13366 D17 2.98518 0.00000 0.00000 -0.00051 -0.00051 2.98466 D18 -0.17354 0.00000 0.00000 -0.00057 -0.00057 -0.17411 D19 -0.64288 0.00000 0.00000 0.00050 0.00050 -0.64238 D20 0.79345 0.00000 0.00000 -0.00061 -0.00061 0.79284 D21 2.86168 0.00000 0.00000 -0.00017 -0.00017 2.86151 D22 2.68411 0.00000 0.00000 0.00045 0.00045 2.68456 D23 -2.16275 0.00000 0.00000 -0.00066 -0.00066 -2.16341 D24 -0.09452 0.00000 0.00000 -0.00022 -0.00022 -0.09474 D25 -0.02607 0.00000 0.00000 0.00013 0.00013 -0.02594 D26 3.12066 0.00000 0.00000 0.00003 0.00003 3.12070 D27 3.13338 0.00000 0.00000 0.00019 0.00019 3.13357 D28 -0.00307 0.00000 0.00000 0.00009 0.00009 -0.00298 D29 -0.00012 0.00000 0.00000 0.00019 0.00019 0.00006 D30 -3.13683 0.00000 0.00000 0.00020 0.00020 -3.13663 D31 3.13652 0.00000 0.00000 0.00028 0.00028 3.13680 D32 -0.00019 0.00000 0.00000 0.00029 0.00029 0.00010 D33 0.02601 0.00000 0.00000 -0.00002 -0.00002 0.02600 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D35 -3.12065 0.00000 0.00000 -0.00003 -0.00003 -3.12068 D36 0.00304 0.00000 0.00000 -0.00002 -0.00002 0.00302 D37 0.87972 0.00000 0.00000 -0.00011 -0.00011 0.87961 D38 -1.02186 0.00000 0.00000 -0.00070 -0.00070 -1.02255 D39 2.68150 0.00000 0.00000 -0.00033 -0.00033 2.68117 D40 -1.28924 0.00001 0.00000 0.00017 0.00017 -1.28908 D41 3.09236 0.00000 0.00000 -0.00042 -0.00042 3.09194 D42 0.51254 0.00000 0.00000 -0.00006 -0.00006 0.51248 D43 3.06231 0.00000 0.00000 -0.00015 -0.00015 3.06216 D44 1.16073 0.00000 0.00000 -0.00073 -0.00073 1.15999 D45 -1.41910 0.00000 0.00000 -0.00037 -0.00037 -1.41947 D46 -0.87986 0.00001 0.00000 0.00032 0.00032 -0.87954 D47 1.02143 0.00001 0.00000 0.00003 0.00003 1.02146 D48 -2.68171 0.00000 0.00000 0.00038 0.00038 -2.68133 D49 1.28897 0.00000 0.00000 0.00037 0.00037 1.28934 D50 -3.09293 0.00000 0.00000 0.00008 0.00008 -3.09285 D51 -0.51288 0.00000 0.00000 0.00043 0.00043 -0.51245 D52 -3.06240 0.00000 0.00000 0.00016 0.00016 -3.06224 D53 -1.16111 0.00000 0.00000 -0.00013 -0.00013 -1.16124 D54 1.41894 0.00000 0.00000 0.00022 0.00022 1.41916 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003266 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-2.110617D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795061 -0.715450 -0.465316 2 6 0 0.824438 0.743238 -0.414593 3 6 0 2.017979 1.384736 0.121829 4 6 0 3.084461 0.658729 0.535689 5 6 0 3.055229 -0.788090 0.485583 6 6 0 1.960927 -1.440127 0.023927 7 6 0 -0.378890 -1.365430 -0.761839 8 6 0 -0.322023 1.458971 -0.663479 9 1 0 2.022295 2.473936 0.160424 10 1 0 3.985900 1.135467 0.919373 11 1 0 3.936125 -1.326204 0.834210 12 1 0 1.921229 -2.528677 -0.012826 13 1 0 -1.111332 -1.004698 -1.477787 14 1 0 -1.067826 1.178359 -1.401145 15 16 0 -1.588436 0.020748 0.728397 16 8 0 -1.115217 -0.036693 2.070159 17 8 0 -2.934795 0.064185 0.261389 18 1 0 -0.501627 -2.423212 -0.559088 19 1 0 -0.402456 2.504184 -0.387603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459865 0.000000 3 C 2.500210 1.457329 0.000000 4 C 2.851619 2.453137 1.354899 0.000000 5 C 2.453130 2.851615 2.435031 1.447981 0.000000 6 C 1.457313 2.500198 2.827135 2.435041 1.354908 7 C 1.374249 2.452562 3.753567 4.216112 3.698994 8 C 2.452601 1.374260 2.469379 3.698990 4.216095 9 H 3.474167 2.181931 1.089892 2.136352 3.437076 10 H 3.940141 3.453715 2.137972 1.089534 2.180457 11 H 3.453704 3.940138 3.396463 2.180459 1.089534 12 H 2.181924 3.474160 3.916924 3.437082 2.136354 13 H 2.177865 2.816534 4.249795 4.942242 4.611070 14 H 2.816493 2.177907 3.447351 4.611164 4.942291 15 S 2.765501 2.765932 3.903155 4.720183 4.719831 16 O 3.246306 3.247236 3.953906 4.524987 4.524168 17 O 3.879143 3.879419 5.127700 6.054764 6.054504 18 H 2.146309 3.435947 4.616550 4.853548 4.051690 19 H 3.436005 2.146376 2.714994 4.051761 4.853566 6 7 8 9 10 6 C 0.000000 7 C 2.469363 0.000000 8 C 3.753553 2.826685 0.000000 9 H 3.916923 4.621363 2.684176 0.000000 10 H 3.396472 5.303994 4.600900 2.494644 0.000000 11 H 2.137976 4.600898 5.303969 4.307876 2.463646 12 H 1.089893 2.684159 4.621348 5.006632 4.307877 13 H 3.447248 1.085901 2.712152 4.960267 6.025650 14 H 4.249781 2.711864 1.085871 3.696737 5.561186 15 S 3.902361 2.367551 2.368460 4.402057 5.687908 16 O 3.952133 3.213710 3.215422 4.449081 5.359073 17 O 5.127127 3.102168 3.102802 5.512697 7.033961 18 H 2.714873 1.084009 3.887737 5.556073 5.915061 19 H 4.616550 3.887740 1.083997 2.486095 4.779042 11 12 13 14 15 11 H 0.000000 12 H 2.494637 0.000000 13 H 5.561071 3.696626 0.000000 14 H 6.025708 4.960241 2.184835 0.000000 15 S 5.687376 4.400765 2.479196 2.479122 0.000000 16 O 5.357841 4.446214 3.677631 3.678117 1.423925 17 O 7.033551 5.511723 2.737199 2.736965 1.425715 18 H 4.778948 2.485912 1.796644 3.741785 2.968453 19 H 5.915064 5.556047 3.742093 1.796607 2.969758 16 17 18 19 16 O 0.000000 17 O 2.567623 0.000000 18 H 3.603458 3.575001 0.000000 19 H 3.606200 3.575965 4.931377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655774 -0.729069 -0.646006 2 6 0 0.656188 0.730795 -0.644539 3 6 0 1.802116 1.413517 -0.057556 4 6 0 2.853070 0.723130 0.447036 5 6 0 2.852552 -0.724850 0.445779 6 6 0 1.801132 -1.413617 -0.060080 7 6 0 -0.485552 -1.411780 -0.992186 8 6 0 -0.484774 1.414903 -0.989200 9 1 0 1.784798 2.503271 -0.056839 10 1 0 3.720035 1.230285 0.869233 11 1 0 3.719109 -1.233360 0.867182 12 1 0 1.783017 -2.503358 -0.061186 13 1 0 -1.177732 -1.089981 -1.764528 14 1 0 -1.177616 1.094852 -1.761633 15 16 0 -1.810722 -0.000273 0.370484 16 8 0 -1.421937 -0.003013 1.740301 17 8 0 -3.125580 0.000736 -0.180708 18 1 0 -0.602144 -2.464335 -0.760646 19 1 0 -0.600816 2.467040 -0.755552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052382 0.7011503 0.6546496 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 337.7131509033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000697 0.000007 0.000088 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) = 0.400177301577E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 0.000044544 0.000021307 0.000018741 2 6 0.000004102 0.000013555 0.000001859 3 6 -0.000002659 0.000002070 -0.000001163 4 6 0.000005067 0.000003183 -0.000001686 5 6 -0.000001173 -0.000006418 0.000001247 6 6 0.000008977 0.000000083 -0.000000986 7 6 -0.000028973 -0.000006332 -0.000028534 8 6 0.000009162 -0.000033521 -0.000002902 9 1 -0.000000860 0.000000353 0.000001821 10 1 -0.000000189 0.000000639 0.000000824 11 1 0.000000024 -0.000000653 0.000000009 12 1 0.000000205 -0.000000681 -0.000000343 13 1 -0.000005613 -0.000005651 -0.000002615 14 1 -0.000003752 0.000009563 -0.000012233 15 16 -0.000023080 -0.000003364 0.000022986 16 8 0.000000093 0.000008700 0.000004389 17 8 -0.000003022 0.000001172 0.000004367 18 1 -0.000004686 -0.000002237 -0.000004510 19 1 0.000001835 -0.000001769 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044544 RMS 0.000011596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050182 RMS 0.000007448 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 18 19 20 21 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 --- -0.05455 0.00107 0.00614 0.00653 0.00847 Eigenvalues --- 0.01126 0.01226 0.01574 0.01912 0.02060 Eigenvalues --- 0.02362 0.02521 0.02614 0.02726 0.02876 Eigenvalues --- 0.02993 0.03488 0.03706 0.04049 0.04308 Eigenvalues --- 0.04532 0.04745 0.05315 0.05820 0.10031 Eigenvalues --- 0.10464 0.10902 0.11039 0.11442 0.11720 Eigenvalues --- 0.14977 0.15301 0.16208 0.25768 0.25821 Eigenvalues --- 0.26239 0.26326 0.27077 0.27228 0.27680 Eigenvalues --- 0.28122 0.32389 0.39352 0.41722 0.48668 Eigenvalues --- 0.50206 0.51364 0.52960 0.54154 0.54732 Eigenvalues --- 0.71140 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 A31 1 -0.61524 -0.55933 -0.21158 0.19167 0.16646 D22 D12 A28 A22 D42 1 -0.16524 0.15713 0.11781 0.11751 0.11056 RFO step: Lambda0=5.475531726D-09 Lambda=-7.86235566D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060273 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 -0.00001 0.00000 0.00001 0.00001 2.75875 R2 2.75392 0.00001 0.00000 0.00000 0.00000 2.75392 R3 2.59695 0.00005 0.00000 -0.00002 -0.00002 2.59693 R4 2.75395 0.00000 0.00000 -0.00004 -0.00004 2.75391 R5 2.59698 -0.00001 0.00000 0.00005 0.00005 2.59703 R6 2.56039 0.00001 0.00000 0.00001 0.00001 2.56040 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 R14 4.47402 0.00002 0.00000 0.00111 0.00111 4.47514 R15 2.04848 0.00000 0.00000 -0.00003 -0.00003 2.04845 R16 2.05200 0.00001 0.00000 0.00002 0.00002 2.05202 R17 4.47574 0.00001 0.00000 -0.00113 -0.00113 4.47461 R18 2.04846 0.00000 0.00000 0.00002 0.00002 2.04847 R19 2.69083 0.00000 0.00000 0.00002 0.00002 2.69085 R20 2.69421 0.00000 0.00000 -0.00001 -0.00001 2.69420 A1 2.05907 0.00000 0.00000 0.00001 0.00001 2.05909 A2 2.09125 -0.00001 0.00000 -0.00006 -0.00006 2.09120 A3 2.11841 0.00001 0.00000 0.00009 0.00009 2.11850 A4 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 A5 2.09130 -0.00001 0.00000 -0.00011 -0.00011 2.09118 A6 2.11840 0.00001 0.00000 0.00008 0.00008 2.11848 A7 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A8 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A19 2.16679 0.00001 0.00000 -0.00001 -0.00001 2.16678 A20 1.59449 0.00001 0.00000 -0.00026 -0.00026 1.59422 A21 2.11518 0.00000 0.00000 0.00018 0.00018 2.11537 A22 1.44638 0.00000 0.00000 -0.00045 -0.00045 1.44593 A23 1.95099 0.00000 0.00000 -0.00007 -0.00007 1.95092 A24 1.97768 0.00000 0.00000 0.00042 0.00042 1.97810 A25 2.16689 0.00001 0.00000 -0.00005 -0.00005 2.16684 A26 1.59418 0.00002 0.00000 0.00015 0.00015 1.59433 A27 2.11529 -0.00001 0.00000 -0.00008 -0.00008 2.11521 A28 1.44552 0.00000 0.00000 0.00071 0.00071 1.44624 A29 1.95099 0.00000 0.00000 -0.00001 -0.00001 1.95098 A30 1.97826 -0.00001 0.00000 -0.00043 -0.00043 1.97783 A31 1.27914 -0.00002 0.00000 -0.00009 -0.00009 1.27904 A32 1.98201 0.00001 0.00000 0.00035 0.00035 1.98236 A33 1.86932 0.00000 0.00000 -0.00005 -0.00005 1.86927 A34 1.98292 0.00000 0.00000 -0.00095 -0.00094 1.98198 A35 1.86914 0.00000 0.00000 0.00077 0.00077 1.86991 A36 2.24430 -0.00001 0.00000 -0.00003 -0.00003 2.24426 D1 0.00028 0.00000 0.00000 -0.00050 -0.00050 -0.00022 D2 -2.96220 0.00000 0.00000 -0.00035 -0.00035 -2.96255 D3 2.96260 0.00000 0.00000 -0.00022 -0.00022 2.96239 D4 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D5 -0.02551 0.00000 0.00000 0.00029 0.00029 -0.02522 D6 3.13323 0.00000 0.00000 0.00032 0.00032 3.13355 D7 -2.98490 0.00000 0.00000 0.00002 0.00002 -2.98488 D8 0.17385 0.00000 0.00000 0.00004 0.00004 0.17389 D9 0.64309 0.00000 0.00000 -0.00058 -0.00058 0.64250 D10 -0.79339 0.00000 0.00000 0.00014 0.00014 -0.79325 D11 -2.86154 0.00000 0.00000 -0.00026 -0.00026 -2.86179 D12 -2.68402 0.00000 0.00000 -0.00030 -0.00030 -2.68431 D13 2.16269 0.00000 0.00000 0.00043 0.00043 2.16312 D14 0.09454 0.00000 0.00000 0.00003 0.00003 0.09457 D15 0.02511 0.00000 0.00000 0.00041 0.00041 0.02552 D16 -3.13366 0.00000 0.00000 0.00047 0.00047 -3.13319 D17 2.98466 0.00000 0.00000 0.00023 0.00023 2.98490 D18 -0.17411 0.00000 0.00000 0.00030 0.00030 -0.17381 D19 -0.64238 -0.00001 0.00000 -0.00051 -0.00051 -0.64289 D20 0.79284 0.00001 0.00000 0.00046 0.00046 0.79330 D21 2.86151 0.00000 0.00000 0.00001 0.00001 2.86152 D22 2.68456 -0.00001 0.00000 -0.00035 -0.00035 2.68421 D23 -2.16341 0.00001 0.00000 0.00062 0.00062 -2.16279 D24 -0.09474 0.00000 0.00000 0.00017 0.00017 -0.09456 D25 -0.02594 0.00000 0.00000 -0.00009 -0.00009 -0.02603 D26 3.12070 0.00000 0.00000 -0.00002 -0.00002 3.12067 D27 3.13357 0.00000 0.00000 -0.00016 -0.00016 3.13341 D28 -0.00298 0.00000 0.00000 -0.00010 -0.00010 -0.00308 D29 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D30 -3.13663 0.00000 0.00000 -0.00016 -0.00016 -3.13679 D31 3.13680 0.00000 0.00000 -0.00020 -0.00020 3.13660 D32 0.00010 0.00000 0.00000 -0.00021 -0.00021 -0.00011 D33 0.02600 0.00000 0.00000 0.00003 0.00003 0.02603 D34 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D35 -3.12068 0.00000 0.00000 0.00004 0.00004 -3.12064 D36 0.00302 0.00000 0.00000 0.00002 0.00002 0.00304 D37 0.87961 0.00000 0.00000 0.00019 0.00019 0.87980 D38 -1.02255 0.00001 0.00000 0.00132 0.00132 -1.02123 D39 2.68117 0.00000 0.00000 0.00100 0.00100 2.68217 D40 -1.28908 0.00000 0.00000 0.00014 0.00014 -1.28894 D41 3.09194 0.00000 0.00000 0.00127 0.00127 3.09322 D42 0.51248 0.00000 0.00000 0.00095 0.00095 0.51343 D43 3.06216 0.00000 0.00000 0.00039 0.00039 3.06255 D44 1.15999 0.00001 0.00000 0.00153 0.00153 1.16152 D45 -1.41947 0.00000 0.00000 0.00120 0.00120 -1.41826 D46 -0.87954 -0.00001 0.00000 -0.00022 -0.00022 -0.87976 D47 1.02146 0.00000 0.00000 0.00029 0.00029 1.02175 D48 -2.68133 -0.00001 0.00000 0.00004 0.00004 -2.68129 D49 1.28934 0.00000 0.00000 -0.00034 -0.00034 1.28900 D50 -3.09285 0.00000 0.00000 0.00017 0.00017 -3.09267 D51 -0.51245 0.00000 0.00000 -0.00008 -0.00008 -0.51253 D52 -3.06224 -0.00001 0.00000 -0.00006 -0.00006 -3.06230 D53 -1.16124 0.00000 0.00000 0.00045 0.00045 -1.16079 D54 1.41916 0.00000 0.00000 0.00019 0.00019 1.41935 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004325 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-3.657916D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795102 -0.715651 -0.465338 2 6 0 0.824385 0.743042 -0.414567 3 6 0 2.017700 1.384592 0.122242 4 6 0 3.084271 0.658637 0.535987 5 6 0 3.055299 -0.788173 0.485455 6 6 0 1.961098 -1.440281 0.023662 7 6 0 -0.378803 -1.365621 -0.762006 8 6 0 -0.322177 1.458599 -0.663651 9 1 0 2.021776 2.473776 0.161296 10 1 0 3.985567 1.135423 0.919946 11 1 0 3.936315 -1.326230 0.833868 12 1 0 1.921588 -2.528824 -0.013406 13 1 0 -1.111407 -1.004588 -1.477628 14 1 0 -1.067559 1.178061 -1.401784 15 16 0 -1.588346 0.021350 0.728432 16 8 0 -1.114399 -0.034404 2.070019 17 8 0 -2.934971 0.063898 0.262137 18 1 0 -0.501654 -2.423442 -0.559606 19 1 0 -0.402743 2.503807 -0.387757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459870 0.000000 3 C 2.500203 1.457309 0.000000 4 C 2.851598 2.453113 1.354906 0.000000 5 C 2.453112 2.851603 2.435045 1.447982 0.000000 6 C 1.457311 2.500212 2.827159 2.435046 1.354907 7 C 1.374237 2.452516 3.753504 4.216075 3.699009 8 C 2.452551 1.374289 2.469439 3.699049 4.216133 9 H 3.474168 2.181927 1.089892 2.136357 3.437086 10 H 3.940121 3.453688 2.137971 1.089534 2.180459 11 H 3.453688 3.940125 3.396476 2.180460 1.089534 12 H 2.181928 3.474175 3.916945 3.437088 2.136359 13 H 2.177841 2.816309 4.249596 4.942133 4.611070 14 H 2.816484 2.177910 3.447337 4.611123 4.942237 15 S 2.765697 2.765602 3.902494 4.719801 4.719937 16 O 3.246279 3.245993 3.951889 4.523537 4.523869 17 O 3.879479 3.879680 5.127646 6.054749 6.054687 18 H 2.146395 3.435991 4.616620 4.853699 4.051935 19 H 3.435951 2.146359 2.715011 4.051818 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469410 0.000000 8 C 3.753565 2.826499 0.000000 9 H 3.916946 4.621281 2.684258 0.000000 10 H 3.396476 5.303953 4.600966 2.494637 0.000000 11 H 2.137972 4.600936 5.304017 4.307883 2.463650 12 H 1.089891 2.684259 4.621346 5.006652 4.307884 13 H 3.447316 1.085895 2.711592 4.960033 6.025542 14 H 4.249749 2.711829 1.085881 3.696768 5.561145 15 S 3.902770 2.368140 2.367860 4.401025 5.687385 16 O 3.952562 3.214592 3.213973 4.446323 5.357314 17 O 5.127466 3.102641 3.103057 5.512443 7.033827 18 H 2.715135 1.083994 3.887580 5.556091 5.915214 19 H 4.616583 3.887557 1.084005 2.486093 4.779104 11 12 13 14 15 11 H 0.000000 12 H 2.494641 0.000000 13 H 5.561112 3.696796 0.000000 14 H 6.025642 4.960200 2.184406 0.000000 15 S 5.687615 4.401516 2.479258 2.479319 0.000000 16 O 5.357854 4.447472 3.677916 3.677728 1.423934 17 O 7.033769 5.512195 2.737486 2.738105 1.425707 18 H 4.779249 2.486271 1.796583 3.741702 2.969334 19 H 5.915148 5.556080 3.741504 1.796617 2.968859 16 17 18 19 16 O 0.000000 17 O 2.567603 0.000000 18 H 3.605258 3.575353 0.000000 19 H 3.604113 3.575988 4.931236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655940 -0.730260 -0.644991 2 6 0 0.655924 0.729610 -0.645646 3 6 0 1.801448 1.413523 -0.059313 4 6 0 2.852658 0.724175 0.446183 5 6 0 2.852758 -0.723807 0.446662 6 6 0 1.801602 -1.413635 -0.058295 7 6 0 -0.485178 -1.413737 -0.990294 8 6 0 -0.485283 1.412761 -0.991510 9 1 0 1.783614 2.503270 -0.059768 10 1 0 3.719350 1.232208 0.867885 11 1 0 3.719567 -1.231441 0.868603 12 1 0 1.783943 -2.503383 -0.058089 13 1 0 -1.177624 -1.092932 -1.762803 14 1 0 -1.177609 1.091473 -1.763906 15 16 0 -1.810684 0.000283 0.370466 16 8 0 -1.421183 0.001357 1.740092 17 8 0 -3.125841 -0.000693 -0.179992 18 1 0 -0.601619 -2.466028 -0.757549 19 1 0 -0.601698 2.465208 -0.759410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053069 0.7011883 0.6546874 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 337.7163646162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000842 -0.000030 -0.000076 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175861324E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000036749 0.000014220 -0.000003719 2 6 0.000000365 -0.000000690 0.000011366 3 6 -0.000001807 0.000002450 -0.000001858 4 6 0.000002986 0.000002606 0.000002014 5 6 0.000001412 -0.000004613 -0.000001649 6 6 0.000004954 -0.000000468 0.000001986 7 6 -0.000026969 0.000005431 -0.000022878 8 6 0.000009791 -0.000008209 -0.000006530 9 1 0.000000681 0.000000471 -0.000002465 10 1 0.000000304 0.000000137 0.000000174 11 1 -0.000000282 -0.000000146 0.000001557 12 1 -0.000001100 -0.000000461 0.000000705 13 1 -0.000006471 -0.000010013 -0.000003250 14 1 -0.000005257 0.000003128 -0.000004739 15 16 -0.000011281 -0.000012604 0.000022279 16 8 -0.000006408 -0.000000492 0.000005842 17 8 -0.000001065 0.000008123 -0.000001978 18 1 0.000003433 0.000000853 0.000006031 19 1 -0.000000032 0.000000280 -0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036749 RMS 0.000008865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032846 RMS 0.000005354 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 12 13 15 16 17 18 19 20 21 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 --- -0.05360 0.00504 0.00597 0.00663 0.00784 Eigenvalues --- 0.01118 0.01226 0.01574 0.01903 0.02097 Eigenvalues --- 0.02362 0.02499 0.02616 0.02725 0.02868 Eigenvalues --- 0.02996 0.03479 0.03717 0.04125 0.04420 Eigenvalues --- 0.04523 0.04761 0.05316 0.05844 0.09980 Eigenvalues --- 0.10490 0.10902 0.11065 0.11443 0.11728 Eigenvalues --- 0.14978 0.15304 0.16215 0.25773 0.25828 Eigenvalues --- 0.26243 0.26331 0.27079 0.27234 0.27683 Eigenvalues --- 0.28122 0.32517 0.39358 0.41909 0.48832 Eigenvalues --- 0.50207 0.51366 0.53027 0.54168 0.55016 Eigenvalues --- 0.71126 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.60896 -0.56400 0.20785 -0.20377 0.17154 A31 D22 A22 A28 D11 1 0.16263 -0.16044 0.12799 0.11396 0.10062 RFO step: Lambda0=4.203298893D-09 Lambda=-4.81432608D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026357 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75875 -0.00001 0.00000 -0.00005 -0.00005 2.75870 R2 2.75392 0.00001 0.00000 -0.00003 -0.00003 2.75389 R3 2.59693 0.00003 0.00000 0.00012 0.00012 2.59706 R4 2.75391 0.00000 0.00000 -0.00002 -0.00002 2.75390 R5 2.59703 0.00000 0.00000 -0.00001 -0.00001 2.59702 R6 2.56040 0.00000 0.00000 0.00002 0.00002 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00002 0.00002 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 4.47514 0.00001 0.00000 -0.00033 -0.00033 4.47481 R15 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R16 2.05202 0.00001 0.00000 0.00002 0.00002 2.05204 R17 4.47461 0.00002 0.00000 0.00022 0.00022 4.47483 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05909 0.00000 0.00000 0.00002 0.00002 2.05911 A2 2.09120 -0.00001 0.00000 -0.00008 -0.00008 2.09112 A3 2.11850 0.00001 0.00000 0.00003 0.00003 2.11853 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09118 0.00000 0.00000 -0.00006 -0.00006 2.09112 A6 2.11848 0.00000 0.00000 0.00007 0.00007 2.11854 A7 2.11905 0.00000 0.00000 -0.00002 -0.00002 2.11903 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00002 -0.00002 2.11903 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16678 0.00001 0.00000 0.00015 0.00015 2.16693 A20 1.59422 0.00001 0.00000 0.00017 0.00017 1.59439 A21 2.11537 0.00000 0.00000 -0.00019 -0.00019 2.11518 A22 1.44593 0.00000 0.00000 0.00026 0.00026 1.44619 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95091 A24 1.97810 -0.00001 0.00000 -0.00024 -0.00024 1.97787 A25 2.16684 0.00001 0.00000 0.00008 0.00008 2.16692 A26 1.59433 0.00001 0.00000 0.00008 0.00008 1.59441 A27 2.11521 -0.00001 0.00000 -0.00002 -0.00002 2.11519 A28 1.44624 0.00000 0.00000 -0.00005 -0.00005 1.44619 A29 1.95098 0.00000 0.00000 -0.00008 -0.00008 1.95090 A30 1.97783 0.00000 0.00000 0.00004 0.00004 1.97787 A31 1.27904 -0.00001 0.00000 -0.00007 -0.00007 1.27897 A32 1.98236 0.00001 0.00000 -0.00004 -0.00004 1.98231 A33 1.86927 0.00000 0.00000 0.00017 0.00017 1.86944 A34 1.98198 0.00001 0.00000 0.00049 0.00049 1.98247 A35 1.86991 0.00000 0.00000 -0.00047 -0.00047 1.86944 A36 2.24426 0.00000 0.00000 -0.00008 -0.00008 2.24418 D1 -0.00022 0.00000 0.00000 0.00029 0.00029 0.00007 D2 -2.96255 0.00000 0.00000 0.00015 0.00015 -2.96240 D3 2.96239 0.00000 0.00000 0.00012 0.00012 2.96251 D4 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D5 -0.02522 0.00000 0.00000 -0.00017 -0.00017 -0.02539 D6 3.13355 0.00000 0.00000 -0.00018 -0.00018 3.13336 D7 -2.98488 0.00000 0.00000 0.00001 0.00001 -2.98487 D8 0.17389 0.00000 0.00000 -0.00001 -0.00001 0.17388 D9 0.64250 0.00000 0.00000 0.00038 0.00038 0.64288 D10 -0.79325 0.00000 0.00000 -0.00004 -0.00004 -0.79329 D11 -2.86179 0.00000 0.00000 0.00020 0.00020 -2.86160 D12 -2.68431 0.00000 0.00000 0.00020 0.00020 -2.68411 D13 2.16312 0.00000 0.00000 -0.00021 -0.00021 2.16291 D14 0.09457 0.00000 0.00000 0.00003 0.00003 0.09460 D15 0.02552 0.00000 0.00000 -0.00023 -0.00023 0.02529 D16 -3.13319 0.00000 0.00000 -0.00027 -0.00027 -3.13346 D17 2.98490 0.00000 0.00000 -0.00010 -0.00010 2.98479 D18 -0.17381 0.00000 0.00000 -0.00015 -0.00015 -0.17395 D19 -0.64289 0.00000 0.00000 -0.00006 -0.00006 -0.64296 D20 0.79330 0.00000 0.00000 -0.00007 -0.00007 0.79323 D21 2.86152 0.00000 0.00000 0.00003 0.00003 2.86156 D22 2.68421 0.00000 0.00000 -0.00020 -0.00020 2.68401 D23 -2.16279 0.00000 0.00000 -0.00021 -0.00021 -2.16299 D24 -0.09456 0.00000 0.00000 -0.00010 -0.00010 -0.09467 D25 -0.02603 0.00000 0.00000 0.00004 0.00004 -0.02599 D26 3.12067 0.00000 0.00000 0.00003 0.00003 3.12071 D27 3.13341 0.00000 0.00000 0.00008 0.00008 3.13349 D28 -0.00308 0.00000 0.00000 0.00008 0.00008 -0.00300 D29 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D30 -3.13679 0.00000 0.00000 0.00013 0.00013 -3.13666 D31 3.13660 0.00000 0.00000 0.00010 0.00010 3.13670 D32 -0.00011 0.00000 0.00000 0.00014 0.00014 0.00003 D33 0.02603 0.00000 0.00000 -0.00002 -0.00002 0.02601 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D35 -3.12064 0.00000 0.00000 -0.00006 -0.00006 -3.12070 D36 0.00304 0.00000 0.00000 -0.00005 -0.00005 0.00299 D37 0.87980 0.00000 0.00000 -0.00001 -0.00001 0.87978 D38 -1.02123 0.00000 0.00000 -0.00054 -0.00054 -1.02177 D39 2.68217 0.00000 0.00000 -0.00058 -0.00058 2.68159 D40 -1.28894 0.00000 0.00000 -0.00012 -0.00012 -1.28906 D41 3.09322 0.00000 0.00000 -0.00065 -0.00065 3.09257 D42 0.51343 -0.00001 0.00000 -0.00069 -0.00069 0.51274 D43 3.06255 0.00000 0.00000 -0.00021 -0.00021 3.06234 D44 1.16152 0.00000 0.00000 -0.00074 -0.00074 1.16078 D45 -1.41826 -0.00001 0.00000 -0.00078 -0.00078 -1.41904 D46 -0.87976 -0.00001 0.00000 -0.00001 -0.00001 -0.87978 D47 1.02175 0.00000 0.00000 -0.00017 -0.00017 1.02158 D48 -2.68129 0.00000 0.00000 -0.00029 -0.00029 -2.68158 D49 1.28900 0.00000 0.00000 0.00006 0.00006 1.28906 D50 -3.09267 0.00000 0.00000 -0.00010 -0.00010 -3.09277 D51 -0.51253 0.00000 0.00000 -0.00022 -0.00022 -0.51275 D52 -3.06230 0.00000 0.00000 -0.00005 -0.00005 -3.06236 D53 -1.16079 0.00000 0.00000 -0.00021 -0.00021 -1.16100 D54 1.41935 0.00000 0.00000 -0.00033 -0.00033 1.41902 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001759 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.197002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8168 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.381 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.816 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3798 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4129 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4371 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4126 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1473 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3423 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.2016 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8457 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7796 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.337 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1507 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3482 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1926 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8633 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7831 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3212 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2837 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5807 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1012 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.559 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1379 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5867 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0124 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7414 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7323 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.445 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5392 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.021 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9632 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8127 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4498 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9687 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7999 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9376 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4187 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.462 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5183 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0219 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9583 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.835 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4526 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9531 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7938 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9186 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.418 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4912 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8014 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5312 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1762 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0045 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7249 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7139 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0065 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4912 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7993 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1742 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4086 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5124 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6768 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8508 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.2282 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.4173 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4713 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 66.5503 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -81.2606 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4067 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5419 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6268 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8544 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.1971 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3657 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4571 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -66.5085 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 81.3228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795102 -0.715651 -0.465338 2 6 0 0.824385 0.743042 -0.414567 3 6 0 2.017700 1.384592 0.122242 4 6 0 3.084271 0.658637 0.535987 5 6 0 3.055299 -0.788173 0.485455 6 6 0 1.961098 -1.440281 0.023662 7 6 0 -0.378803 -1.365621 -0.762006 8 6 0 -0.322177 1.458599 -0.663651 9 1 0 2.021776 2.473776 0.161296 10 1 0 3.985567 1.135423 0.919946 11 1 0 3.936315 -1.326230 0.833868 12 1 0 1.921588 -2.528824 -0.013406 13 1 0 -1.111407 -1.004588 -1.477628 14 1 0 -1.067559 1.178061 -1.401784 15 16 0 -1.588346 0.021350 0.728432 16 8 0 -1.114399 -0.034404 2.070019 17 8 0 -2.934971 0.063898 0.262137 18 1 0 -0.501654 -2.423442 -0.559606 19 1 0 -0.402743 2.503807 -0.387757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459870 0.000000 3 C 2.500203 1.457309 0.000000 4 C 2.851598 2.453113 1.354906 0.000000 5 C 2.453112 2.851603 2.435045 1.447982 0.000000 6 C 1.457311 2.500212 2.827159 2.435046 1.354907 7 C 1.374237 2.452516 3.753504 4.216075 3.699009 8 C 2.452551 1.374289 2.469439 3.699049 4.216133 9 H 3.474168 2.181927 1.089892 2.136357 3.437086 10 H 3.940121 3.453688 2.137971 1.089534 2.180459 11 H 3.453688 3.940125 3.396476 2.180460 1.089534 12 H 2.181928 3.474175 3.916945 3.437088 2.136359 13 H 2.177841 2.816309 4.249596 4.942133 4.611070 14 H 2.816484 2.177910 3.447337 4.611123 4.942237 15 S 2.765697 2.765602 3.902494 4.719801 4.719937 16 O 3.246279 3.245993 3.951889 4.523537 4.523869 17 O 3.879479 3.879680 5.127646 6.054749 6.054687 18 H 2.146395 3.435991 4.616620 4.853699 4.051935 19 H 3.435951 2.146359 2.715011 4.051818 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469410 0.000000 8 C 3.753565 2.826499 0.000000 9 H 3.916946 4.621281 2.684258 0.000000 10 H 3.396476 5.303953 4.600966 2.494637 0.000000 11 H 2.137972 4.600936 5.304017 4.307883 2.463650 12 H 1.089891 2.684259 4.621346 5.006652 4.307884 13 H 3.447316 1.085895 2.711592 4.960033 6.025542 14 H 4.249749 2.711829 1.085881 3.696768 5.561145 15 S 3.902770 2.368140 2.367860 4.401025 5.687385 16 O 3.952562 3.214592 3.213973 4.446323 5.357314 17 O 5.127466 3.102641 3.103057 5.512443 7.033827 18 H 2.715135 1.083994 3.887580 5.556091 5.915214 19 H 4.616583 3.887557 1.084005 2.486093 4.779104 11 12 13 14 15 11 H 0.000000 12 H 2.494641 0.000000 13 H 5.561112 3.696796 0.000000 14 H 6.025642 4.960200 2.184406 0.000000 15 S 5.687615 4.401516 2.479258 2.479319 0.000000 16 O 5.357854 4.447472 3.677916 3.677728 1.423934 17 O 7.033769 5.512195 2.737486 2.738105 1.425707 18 H 4.779249 2.486271 1.796583 3.741702 2.969334 19 H 5.915148 5.556080 3.741504 1.796617 2.968859 16 17 18 19 16 O 0.000000 17 O 2.567603 0.000000 18 H 3.605258 3.575353 0.000000 19 H 3.604113 3.575988 4.931236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655940 -0.730260 -0.644991 2 6 0 0.655924 0.729610 -0.645646 3 6 0 1.801448 1.413523 -0.059313 4 6 0 2.852658 0.724175 0.446183 5 6 0 2.852758 -0.723807 0.446662 6 6 0 1.801602 -1.413635 -0.058295 7 6 0 -0.485178 -1.413737 -0.990294 8 6 0 -0.485283 1.412761 -0.991510 9 1 0 1.783614 2.503270 -0.059768 10 1 0 3.719350 1.232208 0.867885 11 1 0 3.719567 -1.231441 0.868603 12 1 0 1.783943 -2.503383 -0.058089 13 1 0 -1.177624 -1.092932 -1.762803 14 1 0 -1.177609 1.091473 -1.763906 15 16 0 -1.810684 0.000283 0.370466 16 8 0 -1.421183 0.001357 1.740092 17 8 0 -3.125841 -0.000693 -0.179992 18 1 0 -0.601619 -2.466028 -0.757549 19 1 0 -0.601698 2.465208 -0.759410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053069 0.7011883 0.6546874 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948822 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125529 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125488 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172192 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412648 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412597 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824302 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824315 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659679 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643905 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834100 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834112 Mulliken charges: 1 1 C 0.051259 2 C 0.051178 3 C -0.172144 4 C -0.125529 5 C -0.125488 6 C -0.172192 7 C -0.412648 8 C -0.412597 9 H 0.155483 10 H 0.150228 11 H 0.150225 12 H 0.155488 13 H 0.175698 14 H 0.175685 15 S 1.340321 16 O -0.643905 17 O -0.672850 18 H 0.165900 19 H 0.165888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051259 2 C 0.051178 3 C -0.016661 4 C 0.024700 5 C 0.024736 6 C -0.016704 7 C -0.071049 8 C -0.071025 15 S 1.340321 16 O -0.643905 17 O -0.672850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2213 Y= 0.0000 Z= -1.9538 Tot= 3.7675 N-N= 3.377163646162D+02 E-N=-6.035315138990D+02 KE=-3.434138308774D+01 1|1| IMPERIAL COLLEGE-CHWS-106|FTS|RPM6|ZDO|C8H8O2S1|WQT14|15-Feb-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.7951021793,-0.7156510904,-0.4 653376638|C,0.8243851857,0.7430420188,-0.4145665064|C,2.0176998963,1.3 845916137,0.1222420149|C,3.0842711307,0.6586366863,0.5359873851|C,3.05 52994997,-0.7881730862,0.4854549461|C,1.9610980458,-1.4402806857,0.023 6623516|C,-0.3788034878,-1.3656205835,-0.7620059343|C,-0.3221773062,1. 4585990052,-0.6636505443|H,2.0217764928,2.4737761123,0.161296002|H,3.9 855672983,1.1354233098,0.9199458551|H,3.9363154522,-1.3262295066,0.833 8676244|H,1.9215878,-2.5288241398,-0.0134058746|H,-1.111406581,-1.0045 876119,-1.477628121|H,-1.067558699,1.1780605893,-1.4017841966|S,-1.588 3456857,0.0213496311,0.7284323381|O,-1.1143987045,-0.0344039884,2.0700 190638|O,-2.9349707121,0.0638977876,0.2621365057|H,-0.501654485,-2.423 4417414,-0.559605824|H,-0.4027433194,2.5038066795,-0.3877574216||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=5.395e-009|RMSF=8.865e -006|Dipole=1.2167762,0.0053637,-0.8464456|PG=C01 [X(C8H8O2S1)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 19:05:18 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7951021793,-0.7156510904,-0.4653376638 C,0,0.8243851857,0.7430420188,-0.4145665064 C,0,2.0176998963,1.3845916137,0.1222420149 C,0,3.0842711307,0.6586366863,0.5359873851 C,0,3.0552994997,-0.7881730862,0.4854549461 C,0,1.9610980458,-1.4402806857,0.0236623516 C,0,-0.3788034878,-1.3656205835,-0.7620059343 C,0,-0.3221773062,1.4585990052,-0.6636505443 H,0,2.0217764928,2.4737761123,0.161296002 H,0,3.9855672983,1.1354233098,0.9199458551 H,0,3.9363154522,-1.3262295066,0.8338676244 H,0,1.9215878,-2.5288241398,-0.0134058746 H,0,-1.111406581,-1.0045876119,-1.477628121 H,0,-1.067558699,1.1780605893,-1.4017841966 S,0,-1.5883456857,0.0213496311,0.7284323381 O,0,-1.1143987045,-0.0344039884,2.0700190638 O,0,-2.9349707121,0.0638977876,0.2621365057 H,0,-0.501654485,-2.4234417414,-0.559605824 H,0,-0.4027433194,2.5038066795,-0.3877574216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3679 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9771 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8168 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.381 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9765 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.816 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3798 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4129 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1425 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4371 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4126 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1473 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3423 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.2016 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8457 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7796 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 113.337 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1507 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3482 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 121.1926 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8633 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7831 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 113.3212 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2837 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.5807 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 107.1012 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.559 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1379 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5867 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0124 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7414 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7323 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0034 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.445 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5392 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.021 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9632 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8127 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4498 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9687 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7999 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9376 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4187 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.462 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5183 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0219 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9583 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.835 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4526 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9531 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7938 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9186 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.418 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4912 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8014 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5312 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1762 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0045 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7249 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7139 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0065 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4912 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5352 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7993 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1742 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4086 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -58.5124 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.6768 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8508 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 177.2282 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 29.4173 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 175.4713 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 66.5503 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -81.2606 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4067 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5419 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6268 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8544 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -177.1971 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -29.3657 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -175.4571 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -66.5085 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 81.3228 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795102 -0.715651 -0.465338 2 6 0 0.824385 0.743042 -0.414567 3 6 0 2.017700 1.384592 0.122242 4 6 0 3.084271 0.658637 0.535987 5 6 0 3.055299 -0.788173 0.485455 6 6 0 1.961098 -1.440281 0.023662 7 6 0 -0.378803 -1.365621 -0.762006 8 6 0 -0.322177 1.458599 -0.663651 9 1 0 2.021776 2.473776 0.161296 10 1 0 3.985567 1.135423 0.919946 11 1 0 3.936315 -1.326230 0.833868 12 1 0 1.921588 -2.528824 -0.013406 13 1 0 -1.111407 -1.004588 -1.477628 14 1 0 -1.067559 1.178061 -1.401784 15 16 0 -1.588346 0.021350 0.728432 16 8 0 -1.114399 -0.034404 2.070019 17 8 0 -2.934971 0.063898 0.262137 18 1 0 -0.501654 -2.423442 -0.559606 19 1 0 -0.402743 2.503807 -0.387757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459870 0.000000 3 C 2.500203 1.457309 0.000000 4 C 2.851598 2.453113 1.354906 0.000000 5 C 2.453112 2.851603 2.435045 1.447982 0.000000 6 C 1.457311 2.500212 2.827159 2.435046 1.354907 7 C 1.374237 2.452516 3.753504 4.216075 3.699009 8 C 2.452551 1.374289 2.469439 3.699049 4.216133 9 H 3.474168 2.181927 1.089892 2.136357 3.437086 10 H 3.940121 3.453688 2.137971 1.089534 2.180459 11 H 3.453688 3.940125 3.396476 2.180460 1.089534 12 H 2.181928 3.474175 3.916945 3.437088 2.136359 13 H 2.177841 2.816309 4.249596 4.942133 4.611070 14 H 2.816484 2.177910 3.447337 4.611123 4.942237 15 S 2.765697 2.765602 3.902494 4.719801 4.719937 16 O 3.246279 3.245993 3.951889 4.523537 4.523869 17 O 3.879479 3.879680 5.127646 6.054749 6.054687 18 H 2.146395 3.435991 4.616620 4.853699 4.051935 19 H 3.435951 2.146359 2.715011 4.051818 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469410 0.000000 8 C 3.753565 2.826499 0.000000 9 H 3.916946 4.621281 2.684258 0.000000 10 H 3.396476 5.303953 4.600966 2.494637 0.000000 11 H 2.137972 4.600936 5.304017 4.307883 2.463650 12 H 1.089891 2.684259 4.621346 5.006652 4.307884 13 H 3.447316 1.085895 2.711592 4.960033 6.025542 14 H 4.249749 2.711829 1.085881 3.696768 5.561145 15 S 3.902770 2.368140 2.367860 4.401025 5.687385 16 O 3.952562 3.214592 3.213973 4.446323 5.357314 17 O 5.127466 3.102641 3.103057 5.512443 7.033827 18 H 2.715135 1.083994 3.887580 5.556091 5.915214 19 H 4.616583 3.887557 1.084005 2.486093 4.779104 11 12 13 14 15 11 H 0.000000 12 H 2.494641 0.000000 13 H 5.561112 3.696796 0.000000 14 H 6.025642 4.960200 2.184406 0.000000 15 S 5.687615 4.401516 2.479258 2.479319 0.000000 16 O 5.357854 4.447472 3.677916 3.677728 1.423934 17 O 7.033769 5.512195 2.737486 2.738105 1.425707 18 H 4.779249 2.486271 1.796583 3.741702 2.969334 19 H 5.915148 5.556080 3.741504 1.796617 2.968859 16 17 18 19 16 O 0.000000 17 O 2.567603 0.000000 18 H 3.605258 3.575353 0.000000 19 H 3.604113 3.575988 4.931236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655940 -0.730260 -0.644991 2 6 0 0.655924 0.729610 -0.645646 3 6 0 1.801448 1.413523 -0.059313 4 6 0 2.852658 0.724175 0.446183 5 6 0 2.852758 -0.723807 0.446662 6 6 0 1.801602 -1.413635 -0.058295 7 6 0 -0.485178 -1.413737 -0.990294 8 6 0 -0.485283 1.412761 -0.991510 9 1 0 1.783614 2.503270 -0.059768 10 1 0 3.719350 1.232208 0.867885 11 1 0 3.719567 -1.231441 0.868603 12 1 0 1.783943 -2.503383 -0.058089 13 1 0 -1.177624 -1.092932 -1.762803 14 1 0 -1.177609 1.091473 -1.763906 15 16 0 -1.810684 0.000283 0.370466 16 8 0 -1.421183 0.001357 1.740092 17 8 0 -3.125841 -0.000693 -0.179992 18 1 0 -0.601619 -2.466028 -0.757549 19 1 0 -0.601698 2.465208 -0.759410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053069 0.7011883 0.6546874 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 337.7163646162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\optTS_chel_xyleneSO2.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) = 0.400175861461E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-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=5.05D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.85D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.56D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.26D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.12D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.62D-09 Max=4.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948822 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125528 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125488 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172192 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412648 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412597 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824302 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824315 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659679 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643905 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834100 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834112 Mulliken charges: 1 1 C 0.051259 2 C 0.051178 3 C -0.172144 4 C -0.125528 5 C -0.125488 6 C -0.172192 7 C -0.412648 8 C -0.412597 9 H 0.155483 10 H 0.150228 11 H 0.150225 12 H 0.155488 13 H 0.175698 14 H 0.175685 15 S 1.340321 16 O -0.643905 17 O -0.672850 18 H 0.165900 19 H 0.165888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051259 2 C 0.051178 3 C -0.016661 4 C 0.024700 5 C 0.024736 6 C -0.016704 7 C -0.071049 8 C -0.071025 15 S 1.340321 16 O -0.643905 17 O -0.672850 APT charges: 1 1 C -0.081791 2 C -0.082131 3 C -0.166415 4 C -0.161645 5 C -0.161460 6 C -0.166535 7 C -0.264840 8 C -0.264655 9 H 0.178992 10 H 0.190465 11 H 0.190457 12 H 0.179013 13 H 0.123249 14 H 0.123265 15 S 1.671427 16 O -0.792226 17 O -0.955833 18 H 0.220309 19 H 0.220291 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081791 2 C -0.082131 3 C 0.012577 4 C 0.028820 5 C 0.028997 6 C 0.012478 7 C 0.078719 8 C 0.078901 15 S 1.671427 16 O -0.792226 17 O -0.955833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2213 Y= 0.0000 Z= -1.9538 Tot= 3.7675 N-N= 3.377163646162D+02 E-N=-6.035315138903D+02 KE=-3.434138308745D+01 Exact polarizability: 160.778 0.005 107.371 19.761 0.003 61.753 Approx polarizability: 131.070 0.022 83.332 27.286 0.007 56.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5529 -2.2342 -2.0348 -0.1412 -0.0181 0.5593 Low frequencies --- 1.4342 73.6321 77.7541 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1856842 77.6750099 29.4759105 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.5529 73.6321 77.7540 Red. masses -- 5.9701 7.6302 6.2038 Frc consts -- 0.8327 0.0244 0.0221 IR Inten -- 10.2104 3.4659 1.5933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.06 -0.04 -0.12 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.08 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.13 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 0.00 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.04 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 18 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 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 -- 97.9330 149.9149 165.3712 Red. masses -- 6.5284 10.1528 4.0977 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4882 4.9926 16.5213 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.18 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 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 -- 227.6192 241.4264 287.6404 Red. masses -- 5.2892 13.2094 3.8461 Frc consts -- 0.1615 0.4536 0.1875 IR Inten -- 5.2474 83.7771 24.9232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -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 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 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 -- 366.1781 410.2048 442.4911 Red. masses -- 3.6336 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3041 IR Inten -- 43.4949 0.5064 0.9953 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.07 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.09 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 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 -- 449.2665 486.3325 558.3645 Red. masses -- 2.9831 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.0982 0.3607 1.1515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.00 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 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 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 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 -- 708.2495 729.4183 741.3191 Red. masses -- 3.1350 1.1333 1.0747 Frc consts -- 0.9265 0.3553 0.3480 IR Inten -- 0.0286 3.3422 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 -0.27 0.15 0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 -0.27 -0.15 0.31 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 0.22 -0.13 -0.45 19 1 0.02 -0.06 0.17 0.19 0.10 -0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0124 820.6295 859.4973 Red. masses -- 1.2593 5.6166 2.7380 Frc consts -- 0.4904 2.2285 1.1917 IR Inten -- 73.9761 2.3845 6.3416 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 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 -- 894.3072 944.5289 955.8824 Red. masses -- 1.4650 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1312 5.6611 7.1852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.12 10 1 0.16 -0.04 -0.31 0.04 0.04 -0.22 -0.02 -0.14 0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.03 -0.14 -0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 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 -- 956.6661 976.1988 985.6454 Red. masses -- 1.6690 2.9047 1.6946 Frc consts -- 0.9000 1.6309 0.9700 IR Inten -- 21.3406 194.9080 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.05 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 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 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 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 -- 1025.1459 1049.1177 1103.5218 Red. masses -- 1.7308 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3030 2.1901 3.3078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.04 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 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 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 19 1 -0.25 -0.14 0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0160 1193.3613 1223.2006 Red. masses -- 1.3488 1.0583 17.7531 Frc consts -- 1.0786 0.8880 15.6502 IR Inten -- 11.2400 1.5639 220.8317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.12 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 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 -- 1268.8187 1304.7060 1314.1271 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0141 13.4118 56.0280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 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 -- 1354.7747 1381.9486 1449.2900 Red. masses -- 2.0052 1.9509 6.6477 Frc consts -- 2.1684 2.1952 8.2268 IR Inten -- 0.1102 1.8994 28.9252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 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 -- 1532.4936 1640.7042 1652.0518 Red. masses -- 7.0172 9.5790 9.8628 Frc consts -- 9.7099 15.1925 15.8598 IR Inten -- 73.3367 3.5685 2.3293 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.07 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.30 -0.19 -0.11 0.13 0.08 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.07 -0.03 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 43 44 45 A A A Frequencies -- 1729.3029 2698.7517 2702.1493 Red. masses -- 9.5879 1.0940 1.0953 Frc consts -- 16.8933 4.6944 4.7118 IR Inten -- 0.4884 17.2597 90.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 -0.06 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0365 2748.4206 2753.7129 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7878 IR Inten -- 43.4844 53.1536 59.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 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 -- 2761.0243 2761.6584 2770.5945 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 420.9840 249.3587 21.1643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.55 0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 19 1 0.07 -0.56 -0.12 0.03 -0.22 -0.05 0.06 -0.52 -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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.982562573.832372756.64562 X 0.99977 0.00001 0.02126 Y -0.00001 1.00000 -0.00013 Z -0.02126 0.00013 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00531 0.70119 0.65469 1 imaginary frequencies ignored. Zero-point vibrational energy 345406.2 (Joules/Mol) 82.55407 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.87 140.90 215.69 237.93 (Kelvin) 327.49 347.36 413.85 526.85 590.19 636.65 646.39 699.72 803.36 1019.01 1049.47 1066.59 1169.74 1180.70 1236.62 1286.71 1358.96 1375.30 1376.43 1404.53 1418.12 1474.95 1509.44 1587.72 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.22 1988.31 2085.20 2204.91 2360.60 2376.93 2488.08 3882.90 3887.79 3948.05 3954.36 3961.97 3972.49 3973.41 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188587D-43 -43.724487 -100.679353 Total V=0 0.613754D+17 16.787995 38.655786 Vib (Bot) 0.243531D-57 -57.613446 -132.659861 Vib (Bot) 1 0.279958D+01 0.447093 1.029469 Vib (Bot) 2 0.264956D+01 0.423174 0.974395 Vib (Bot) 3 0.209642D+01 0.321479 0.740232 Vib (Bot) 4 0.135259D+01 0.131167 0.302024 Vib (Bot) 5 0.122045D+01 0.086518 0.199216 Vib (Bot) 6 0.866195D+00 -0.062384 -0.143645 Vib (Bot) 7 0.811647D+00 -0.090633 -0.208689 Vib (Bot) 8 0.665687D+00 -0.176730 -0.406935 Vib (Bot) 9 0.498480D+00 -0.302352 -0.696192 Vib (Bot) 10 0.431236D+00 -0.365285 -0.841100 Vib (Bot) 11 0.389901D+00 -0.409045 -0.941862 Vib (Bot) 12 0.381932D+00 -0.418014 -0.962512 Vib (Bot) 13 0.342021D+00 -0.465948 -1.072884 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792568D+03 2.899036 6.675278 Vib (V=0) 1 0.334388D+01 0.524250 1.207131 Vib (V=0) 2 0.319633D+01 0.504651 1.162003 Vib (V=0) 3 0.265522D+01 0.424101 0.976528 Vib (V=0) 4 0.194205D+01 0.288261 0.663744 Vib (V=0) 5 0.181890D+01 0.259808 0.598230 Vib (V=0) 6 0.150015D+01 0.176134 0.405563 Vib (V=0) 7 0.145330D+01 0.162354 0.373833 Vib (V=0) 8 0.133255D+01 0.124684 0.287094 Vib (V=0) 9 0.120603D+01 0.081359 0.187336 Vib (V=0) 10 0.116028D+01 0.064561 0.148658 Vib (V=0) 11 0.113405D+01 0.054633 0.125798 Vib (V=0) 12 0.112918D+01 0.052765 0.121495 Vib (V=0) 13 0.110579D+01 0.043672 0.100558 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904574D+06 5.956444 13.715219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036747 0.000014219 -0.000003719 2 6 0.000000365 -0.000000689 0.000011366 3 6 -0.000001807 0.000002450 -0.000001858 4 6 0.000002986 0.000002607 0.000002014 5 6 0.000001412 -0.000004615 -0.000001649 6 6 0.000004955 -0.000000468 0.000001986 7 6 -0.000026967 0.000005431 -0.000022878 8 6 0.000009791 -0.000008209 -0.000006531 9 1 0.000000681 0.000000471 -0.000002465 10 1 0.000000304 0.000000137 0.000000174 11 1 -0.000000282 -0.000000146 0.000001557 12 1 -0.000001100 -0.000000462 0.000000705 13 1 -0.000006472 -0.000010013 -0.000003250 14 1 -0.000005257 0.000003128 -0.000004738 15 16 -0.000011280 -0.000012605 0.000022283 16 8 -0.000006409 -0.000000492 0.000005840 17 8 -0.000001067 0.000008124 -0.000001979 18 1 0.000003433 0.000000853 0.000006031 19 1 -0.000000032 0.000000279 -0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036747 RMS 0.000008865 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032845 RMS 0.000005354 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 --- -0.04195 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03767 0.04068 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05699 0.10315 Eigenvalues --- 0.10930 0.11041 0.11053 0.12197 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27710 Eigenvalues --- 0.27990 0.31687 0.35720 0.39205 0.42878 Eigenvalues --- 0.49759 0.52289 0.57021 0.60777 0.63734 Eigenvalues --- 0.70470 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.56791 -0.56788 -0.24234 0.24229 -0.19990 D12 A31 A22 A28 R5 1 0.19988 0.12033 0.10383 0.10383 0.09790 Angle between quadratic step and forces= 69.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024588 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75875 -0.00001 0.00000 -0.00005 -0.00005 2.75870 R2 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R3 2.59693 0.00003 0.00000 0.00010 0.00010 2.59703 R4 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 4.47514 0.00001 0.00000 -0.00030 -0.00030 4.47484 R15 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R16 2.05202 0.00001 0.00000 0.00002 0.00002 2.05203 R17 4.47461 0.00002 0.00000 0.00023 0.00023 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69420 0.00000 0.00000 0.00002 0.00002 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09120 -0.00001 0.00000 -0.00005 -0.00005 2.09115 A3 2.11850 0.00001 0.00000 0.00002 0.00002 2.11851 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09118 0.00000 0.00000 -0.00004 -0.00004 2.09115 A6 2.11848 0.00000 0.00000 0.00004 0.00004 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16678 0.00001 0.00000 0.00012 0.00011 2.16689 A20 1.59422 0.00001 0.00000 0.00018 0.00018 1.59440 A21 2.11537 0.00000 0.00000 -0.00016 -0.00016 2.11521 A22 1.44593 0.00000 0.00000 0.00021 0.00021 1.44614 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 1.97810 -0.00001 0.00000 -0.00022 -0.00022 1.97789 A25 2.16684 0.00001 0.00000 0.00006 0.00006 2.16689 A26 1.59433 0.00001 0.00000 0.00008 0.00008 1.59440 A27 2.11521 -0.00001 0.00000 0.00000 0.00000 2.11521 A28 1.44624 0.00000 0.00000 -0.00009 -0.00009 1.44614 A29 1.95098 0.00000 0.00000 -0.00007 -0.00007 1.95092 A30 1.97783 0.00000 0.00000 0.00006 0.00006 1.97789 A31 1.27904 -0.00001 0.00000 -0.00005 -0.00005 1.27900 A32 1.98236 0.00001 0.00000 0.00006 0.00006 1.98242 A33 1.86927 0.00000 0.00000 0.00014 0.00014 1.86940 A34 1.98198 0.00001 0.00000 0.00044 0.00044 1.98242 A35 1.86991 0.00000 0.00000 -0.00051 -0.00051 1.86940 A36 2.24426 0.00000 0.00000 -0.00007 -0.00007 2.24419 D1 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D2 -2.96255 0.00000 0.00000 0.00010 0.00010 -2.96244 D3 2.96239 0.00000 0.00000 0.00005 0.00005 2.96244 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 -0.02522 0.00000 0.00000 -0.00012 -0.00012 -0.02534 D6 3.13355 0.00000 0.00000 -0.00014 -0.00014 3.13341 D7 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D8 0.17389 0.00000 0.00000 0.00003 0.00003 0.17392 D9 0.64250 0.00000 0.00000 0.00040 0.00040 0.64290 D10 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D11 -2.86179 0.00000 0.00000 0.00022 0.00022 -2.86157 D12 -2.68431 0.00000 0.00000 0.00023 0.00023 -2.68408 D13 2.16312 0.00000 0.00000 -0.00014 -0.00014 2.16298 D14 0.09457 0.00000 0.00000 0.00005 0.00005 0.09463 D15 0.02552 0.00000 0.00000 -0.00017 -0.00017 0.02534 D16 -3.13319 0.00000 0.00000 -0.00022 -0.00022 -3.13341 D17 2.98490 0.00000 0.00000 -0.00006 -0.00006 2.98483 D18 -0.17381 0.00000 0.00000 -0.00011 -0.00011 -0.17392 D19 -0.64289 0.00000 0.00000 -0.00001 -0.00001 -0.64290 D20 0.79330 0.00000 0.00000 -0.00007 -0.00007 0.79322 D21 2.86152 0.00000 0.00000 0.00005 0.00005 2.86157 D22 2.68421 0.00000 0.00000 -0.00013 -0.00013 2.68408 D23 -2.16279 0.00000 0.00000 -0.00019 -0.00019 -2.16298 D24 -0.09456 0.00000 0.00000 -0.00007 -0.00007 -0.09463 D25 -0.02603 0.00000 0.00000 0.00003 0.00003 -0.02600 D26 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D27 3.13341 0.00000 0.00000 0.00007 0.00007 3.13348 D28 -0.00308 0.00000 0.00000 0.00006 0.00006 -0.00302 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 -3.13679 0.00000 0.00000 0.00010 0.00010 -3.13670 D31 3.13660 0.00000 0.00000 0.00010 0.00010 3.13670 D32 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D33 0.02603 0.00000 0.00000 -0.00003 -0.00003 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12064 0.00000 0.00000 -0.00004 -0.00004 -3.12068 D36 0.00304 0.00000 0.00000 -0.00002 -0.00002 0.00302 D37 0.87980 0.00000 0.00000 -0.00007 -0.00007 0.87973 D38 -1.02123 0.00000 0.00000 -0.00052 -0.00052 -1.02176 D39 2.68217 0.00000 0.00000 -0.00065 -0.00065 2.68151 D40 -1.28894 0.00000 0.00000 -0.00014 -0.00014 -1.28909 D41 3.09322 0.00000 0.00000 -0.00060 -0.00060 3.09261 D42 0.51343 -0.00001 0.00000 -0.00073 -0.00073 0.51270 D43 3.06255 0.00000 0.00000 -0.00022 -0.00022 3.06233 D44 1.16152 0.00000 0.00000 -0.00068 -0.00068 1.16084 D45 -1.41826 -0.00001 0.00000 -0.00081 -0.00081 -1.41907 D46 -0.87976 -0.00001 0.00000 0.00003 0.00003 -0.87973 D47 1.02175 0.00000 0.00000 0.00001 0.00001 1.02176 D48 -2.68129 0.00000 0.00000 -0.00022 -0.00022 -2.68151 D49 1.28900 0.00000 0.00000 0.00008 0.00008 1.28909 D50 -3.09267 0.00000 0.00000 0.00006 0.00006 -3.09261 D51 -0.51253 0.00000 0.00000 -0.00017 -0.00017 -0.51270 D52 -3.06230 0.00000 0.00000 -0.00003 -0.00003 -3.06233 D53 -1.16079 0.00000 0.00000 -0.00005 -0.00005 -1.16084 D54 1.41935 0.00000 0.00000 -0.00028 -0.00028 1.41907 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001365 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-2.085170D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8168 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.381 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.816 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3798 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4129 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4371 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4126 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1473 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3423 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.2016 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8457 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7796 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.337 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1507 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3482 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1926 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8633 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7831 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3212 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2837 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5807 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1012 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.559 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1379 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5867 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0124 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7414 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7323 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.445 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5392 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.021 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9632 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8127 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4498 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9687 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7999 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9376 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4187 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.462 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5183 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0219 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9583 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.835 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4526 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9531 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7938 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9186 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.418 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4912 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8014 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5312 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1762 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0045 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7249 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7139 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0065 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4912 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7993 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1742 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4086 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5124 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6768 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8508 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.2282 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.4173 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4713 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 66.5503 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -81.2606 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4067 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5419 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6268 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8544 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.1971 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3657 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4571 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -66.5085 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 19:05:24 2017.