Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1580. 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-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.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 0.82599 -0.70852 -0.00046 C 0.82601 0.70855 -0.00042 C 2.06572 1.38623 -0.00032 C 3.27598 0.6994 -0.00029 C 3.27596 -0.69945 -0.00033 C 2.06569 -1.38624 -0.00039 C -0.35514 -1.56316 -0.00051 C -0.3551 1.56321 -0.00043 H 2.06937 2.4765 -0.00029 H 4.21658 1.24727 -0.00024 H 4.21655 -1.24734 -0.00031 H 2.0693 -2.47651 -0.00041 H -0.59167 -2.09096 -0.91122 H -0.59164 2.09105 -0.91112 H -0.59114 2.09171 0.91 H -0.59118 -2.09172 0.90989 S -2.17628 0. 0.00054 O -2.82169 0.00003 -1.26644 O -2.82035 -0.00004 1.26819 Add virtual bond connecting atoms S17 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4171 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4129 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4579 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4129 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4579 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3916 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0788 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0788 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.4 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0788 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0788 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.4001 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4219 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6637 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.8895 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4468 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6638 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.8892 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7617 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8546 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3836 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5745 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2056 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2199 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5745 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2199 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2055 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7617 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8547 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3836 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6742 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 117.6725 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 103.4703 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 115.1315 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 98.7805 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 98.7842 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.6749 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 117.673 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 103.4688 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 115.132 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 98.7799 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 98.7835 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 81.2821 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 110.1243 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 110.1262 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 110.1244 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 110.1265 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 126.0704 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9979 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9979 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0016 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9996 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0015 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.6036 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -107.6594 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0261 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.3984 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 72.3386 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9719 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0017 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9998 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0016 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.6021 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 107.6579 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0261 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.3999 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -72.34 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9719 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0017 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9982 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9996 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0004 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0016 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9982 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0006 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0278 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 108.36 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -108.3064 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.3207 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) -12.9886 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 130.345 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 121.3759 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -130.292 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 13.0416 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0279 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -108.3599 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 108.3062 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.3207 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) 12.9886 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -130.3453 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -121.3757 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) 130.2922 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) -13.0417 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 0.825985 -0.708524 -0.000456 2 6 0 0.826005 0.708546 -0.000419 3 6 0 2.065724 1.386231 -0.000319 4 6 0 3.275978 0.699401 -0.000291 5 6 0 3.275959 -0.699446 -0.000327 6 6 0 2.065686 -1.386244 -0.000392 7 6 0 -0.355141 -1.563161 -0.000513 8 6 0 -0.355098 1.563209 -0.000432 9 1 0 2.069371 2.476496 -0.000285 10 1 0 4.216581 1.247265 -0.000243 11 1 0 4.216547 -1.247336 -0.000308 12 1 0 2.069304 -2.476508 -0.000414 13 1 0 -0.591669 -2.090963 -0.911223 14 1 0 -0.591636 2.091049 -0.911116 15 1 0 -0.591143 2.091707 0.910000 16 1 0 -0.591176 -2.091716 0.909890 17 16 0 -2.176275 0.000000 0.000536 18 8 0 -2.821694 0.000030 -1.266436 19 8 0 -2.820352 -0.000038 1.268189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417070 0.000000 3 C 2.434122 1.412855 0.000000 4 C 2.825724 2.449990 1.391564 0.000000 5 C 2.449991 2.825724 2.411372 1.398847 0.000000 6 C 1.412856 2.434123 2.772475 2.411373 1.391565 7 C 1.457897 2.560422 3.815691 4.278342 3.732411 8 C 2.560416 1.457893 2.427283 3.732409 4.278339 9 H 3.419117 2.161390 1.090271 2.148015 3.397420 10 H 3.914237 3.433107 2.155342 1.088526 2.162048 11 H 3.433108 3.914237 3.400252 2.162049 1.088526 12 H 2.161391 3.419117 3.862741 3.397420 2.148014 13 H 2.179536 3.267509 4.470164 4.855370 4.210059 14 H 3.267501 2.179539 2.896184 4.210074 4.855377 15 H 3.267794 2.179520 2.895742 4.209723 4.855276 16 H 2.179517 3.267802 4.470315 4.855270 4.209708 17 S 3.084732 3.084757 4.462756 5.496929 5.496916 18 O 3.925598 3.925621 5.235595 6.266885 6.266871 19 O 3.925199 3.925223 5.234940 6.266059 6.266044 6 7 8 9 10 6 C 0.000000 7 C 2.427283 0.000000 8 C 3.815687 3.126370 0.000000 9 H 3.862742 4.711378 2.590780 0.000000 10 H 3.400253 5.366483 4.582583 2.474170 0.000000 11 H 2.155342 4.582584 5.366479 4.298522 2.494601 12 H 1.090270 2.590779 4.711373 4.953004 4.298521 13 H 2.896166 1.078848 3.773391 5.364012 5.923928 14 H 4.470162 3.773378 1.078847 2.838863 4.965945 15 H 4.470313 3.773962 1.078848 2.838136 4.965464 16 H 2.895724 1.078850 3.773976 5.364279 5.923822 17 S 4.462724 2.400001 2.400064 4.915134 6.513392 18 O 5.235562 3.182768 3.182827 5.626592 7.259212 19 O 5.234905 3.182801 3.182863 5.625979 7.258313 11 12 13 14 15 11 H 0.000000 12 H 2.474170 0.000000 13 H 4.965925 2.838837 0.000000 14 H 5.923935 5.364006 4.182012 0.000000 15 H 5.923829 5.364273 4.561971 1.821116 0.000000 16 H 4.965444 2.838111 1.821113 4.561972 4.183423 17 S 6.513372 4.915082 2.777482 2.777531 2.777590 18 O 7.259190 5.626537 3.077570 3.077624 3.753311 19 O 7.258291 5.625922 3.753509 3.753557 3.077835 16 17 18 19 16 H 0.000000 17 S 2.777542 0.000000 18 O 3.753266 1.421894 0.000000 19 O 3.077779 1.421893 2.534625 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 0.825985 -0.708524 -0.000456 2 6 0 0.826005 0.708546 -0.000419 3 6 0 2.065724 1.386231 -0.000319 4 6 0 3.275978 0.699401 -0.000291 5 6 0 3.275959 -0.699446 -0.000327 6 6 0 2.065686 -1.386244 -0.000392 7 6 0 -0.355141 -1.563161 -0.000513 8 6 0 -0.355098 1.563209 -0.000432 9 1 0 2.069371 2.476496 -0.000285 10 1 0 4.216581 1.247265 -0.000243 11 1 0 4.216547 -1.247336 -0.000308 12 1 0 2.069304 -2.476508 -0.000414 13 1 0 -0.591669 -2.090963 -0.911223 14 1 0 -0.591636 2.091049 -0.911116 15 1 0 -0.591143 2.091707 0.910000 16 1 0 -0.591176 -2.091716 0.909890 17 16 0 -2.176275 0.000000 0.000536 18 8 0 -2.821694 0.000030 -1.266436 19 8 0 -2.820352 -0.000038 1.268189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3353422 0.5708014 0.5092758 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3953088266 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) = 0.434047919321E-01 A.U. after 22 cycles NFock= 21 Conv=0.53D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=8.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.26D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.23D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.45D-07 Max=2.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.55D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.37D-08 Max=1.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.17D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19596 -1.10814 -1.10329 -0.99730 -0.98879 Alpha occ. eigenvalues -- -0.88762 -0.85245 -0.77992 -0.74364 -0.73119 Alpha occ. eigenvalues -- -0.63008 -0.58324 -0.58204 -0.57841 -0.55799 Alpha occ. eigenvalues -- -0.55406 -0.54566 -0.54023 -0.52430 -0.52270 Alpha occ. eigenvalues -- -0.46978 -0.45968 -0.45839 -0.45338 -0.45029 Alpha occ. eigenvalues -- -0.39036 -0.35841 -0.34789 -0.31817 Alpha virt. eigenvalues -- -0.07728 0.00483 0.00513 0.00566 0.05339 Alpha virt. eigenvalues -- 0.08912 0.09640 0.13633 0.15035 0.16265 Alpha virt. eigenvalues -- 0.17584 0.17777 0.17817 0.18440 0.20219 Alpha virt. eigenvalues -- 0.20483 0.20638 0.21089 0.21820 0.21910 Alpha virt. eigenvalues -- 0.22106 0.22262 0.22828 0.26168 0.26568 Alpha virt. eigenvalues -- 0.26804 0.28455 0.30958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973418 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166810 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143479 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143479 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166812 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.482828 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852233 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852233 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848346 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832526 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832540 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832538 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.310152 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.712754 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.712741 Mulliken charges: 1 1 C 0.026582 2 C 0.026581 3 C -0.166810 4 C -0.143479 5 C -0.143479 6 C -0.166812 7 C -0.482828 8 C -0.482818 9 H 0.151655 10 H 0.147767 11 H 0.147767 12 H 0.151654 13 H 0.167474 14 H 0.167472 15 H 0.167460 16 H 0.167462 17 S 1.689848 18 O -0.712754 19 O -0.712741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026582 2 C 0.026581 3 C -0.015156 4 C 0.004287 5 C 0.004288 6 C -0.015158 7 C -0.147892 8 C -0.147885 17 S 1.689848 18 O -0.712754 19 O -0.712741 APT charges: 1 1 C 0.026582 2 C 0.026581 3 C -0.166810 4 C -0.143479 5 C -0.143479 6 C -0.166812 7 C -0.482828 8 C -0.482818 9 H 0.151655 10 H 0.147767 11 H 0.147767 12 H 0.151654 13 H 0.167474 14 H 0.167472 15 H 0.167460 16 H 0.167462 17 S 1.689848 18 O -0.712754 19 O -0.712741 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026582 2 C 0.026581 3 C -0.015156 4 C 0.004287 5 C 0.004288 6 C -0.015158 7 C -0.147892 8 C -0.147885 17 S 1.689848 18 O -0.712754 19 O -0.712741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0423 Y= 0.0000 Z= -0.0014 Tot= 3.0423 N-N= 3.293953088266D+02 E-N=-5.871477138132D+02 KE=-3.412940806085D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.950 0.003 129.184 -0.009 0.002 44.574 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 0.000002295 0.000133514 -0.000002327 2 6 0.000001996 -0.000134704 -0.000002323 3 6 0.000044536 -0.000052421 0.000004326 4 6 -0.000035148 0.000018775 0.000000157 5 6 -0.000035667 -0.000019293 -0.000000121 6 6 0.000044398 0.000053885 0.000004584 7 6 -0.052356472 0.044916984 0.000028846 8 6 -0.052356538 -0.044915918 0.000026572 9 1 0.000012589 0.000017590 -0.000000046 10 1 -0.000020649 -0.000004246 -0.000000311 11 1 -0.000020703 0.000004318 -0.000000270 12 1 0.000012572 -0.000018011 -0.000000109 13 1 -0.000019779 -0.000029396 0.000008395 14 1 -0.000019723 0.000029199 0.000008651 15 1 -0.000014237 0.000036387 -0.000010501 16 1 -0.000014260 -0.000036509 -0.000010286 17 16 0.104839862 -0.000000145 -0.000054606 18 8 -0.000032278 -0.000000023 0.000034333 19 8 -0.000032795 0.000000013 -0.000034966 ------------------------------------------------------------------- Cartesian Forces: Max 0.104839862 RMS 0.018968508 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065550898 RMS 0.009069012 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 --- -0.03709 -0.00426 -0.00369 0.00417 0.00936 Eigenvalues --- 0.01065 0.01145 0.01240 0.01748 0.02196 Eigenvalues --- 0.02217 0.02645 0.02704 0.02790 0.02950 Eigenvalues --- 0.03350 0.03409 0.03575 0.04214 0.04495 Eigenvalues --- 0.05041 0.05144 0.05178 0.06167 0.08700 Eigenvalues --- 0.10906 0.10974 0.11280 0.11283 0.13157 Eigenvalues --- 0.15042 0.15304 0.16496 0.23051 0.25712 Eigenvalues --- 0.25779 0.26212 0.26507 0.27092 0.27173 Eigenvalues --- 0.27773 0.28124 0.39350 0.40267 0.47345 Eigenvalues --- 0.50032 0.51313 0.52609 0.53457 0.54333 Eigenvalues --- 0.68227 Eigenvectors required to have negative eigenvalues: R18 R15 A31 A23 A29 1 0.64714 0.64704 -0.18459 -0.09637 -0.09637 A24 A30 D22 D12 D19 1 -0.09627 -0.09626 0.07816 -0.07815 0.07813 RFO step: Lambda0=7.269262579D-02 Lambda=-1.46537445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03588514 RMS(Int)= 0.00554373 Iteration 2 RMS(Cart)= 0.00778596 RMS(Int)= 0.00084959 Iteration 3 RMS(Cart)= 0.00002169 RMS(Int)= 0.00084947 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67787 -0.00613 0.00000 0.00150 0.00135 2.67923 R2 2.66991 -0.00036 0.00000 0.00236 0.00235 2.67226 R3 2.75503 -0.00307 0.00000 -0.00751 -0.00735 2.74768 R4 2.66991 -0.00036 0.00000 0.00230 0.00226 2.67217 R5 2.75502 -0.00307 0.00000 -0.01772 -0.01800 2.73702 R6 2.62967 0.00030 0.00000 -0.00115 -0.00114 2.62854 R7 2.06031 0.00002 0.00000 0.00038 0.00038 2.06069 R8 2.64344 0.00073 0.00000 0.00028 0.00033 2.64376 R9 2.05702 -0.00002 0.00000 -0.00002 -0.00002 2.05700 R10 2.62968 0.00030 0.00000 -0.00100 -0.00096 2.62872 R11 2.05702 -0.00002 0.00000 -0.00001 -0.00001 2.05700 R12 2.06031 0.00002 0.00000 0.00041 0.00041 2.06072 R13 2.03873 0.00001 0.00000 -0.00050 -0.00050 2.03823 R14 2.03873 0.00001 0.00000 0.00006 0.00006 2.03879 R15 4.53534 -0.06555 0.00000 -0.01542 -0.01513 4.52021 R16 2.03873 0.00001 0.00000 -0.00820 -0.00820 2.03052 R17 2.03873 0.00001 0.00000 -0.00765 -0.00765 2.03108 R18 4.53546 -0.06555 0.00000 0.25814 0.25799 4.79345 R19 2.68699 -0.00002 0.00000 -0.00155 -0.00155 2.68544 R20 2.68699 -0.00002 0.00000 -0.00197 -0.00197 2.68502 A1 2.07107 0.00145 0.00000 -0.00289 -0.00293 2.06814 A2 2.19719 -0.00662 0.00000 0.01073 0.01061 2.20780 A3 2.01493 0.00517 0.00000 -0.00784 -0.00769 2.00723 A4 2.07107 0.00145 0.00000 -0.00065 -0.00048 2.07059 A5 2.19718 -0.00662 0.00000 0.00287 0.00228 2.19946 A6 2.01493 0.00517 0.00000 -0.00222 -0.00181 2.01312 A7 2.12514 -0.00130 0.00000 0.00218 0.00208 2.12722 A8 2.07440 0.00066 0.00000 -0.00230 -0.00224 2.07216 A9 2.08364 0.00064 0.00000 0.00011 0.00016 2.08380 A10 2.08697 -0.00015 0.00000 -0.00108 -0.00109 2.08588 A11 2.09798 0.00007 0.00000 0.00053 0.00054 2.09852 A12 2.09823 0.00008 0.00000 0.00055 0.00056 2.09879 A13 2.08697 -0.00015 0.00000 -0.00056 -0.00054 2.08643 A14 2.09823 0.00008 0.00000 0.00035 0.00034 2.09857 A15 2.09798 0.00007 0.00000 0.00022 0.00020 2.09819 A16 2.12514 -0.00130 0.00000 0.00300 0.00296 2.12810 A17 2.07441 0.00066 0.00000 -0.00133 -0.00131 2.07310 A18 2.08364 0.00064 0.00000 -0.00167 -0.00165 2.08198 A19 2.05380 0.00002 0.00000 0.00944 0.00984 2.06364 A20 2.05377 0.00002 0.00000 0.00369 0.00414 2.05791 A21 1.80590 -0.00007 0.00000 0.04563 0.04611 1.85201 A22 2.00942 -0.00003 0.00000 0.01542 0.01347 2.02289 A23 1.72405 0.00002 0.00000 -0.05464 -0.05448 1.66956 A24 1.72411 0.00003 0.00000 -0.04100 -0.04183 1.68228 A25 2.05381 0.00002 0.00000 0.03196 0.02835 2.08216 A26 2.05378 0.00002 0.00000 0.02621 0.02327 2.07705 A27 1.80587 -0.00007 0.00000 -0.01827 -0.01842 1.78745 A28 2.00943 -0.00003 0.00000 0.03318 0.02725 2.03668 A29 1.72403 0.00002 0.00000 -0.07485 -0.07426 1.64977 A30 1.72410 0.00003 0.00000 -0.06115 -0.06028 1.66382 A31 1.41864 0.01339 0.00000 -0.04098 -0.04120 1.37744 A32 1.92203 -0.00293 0.00000 -0.00959 -0.00964 1.91240 A33 1.92207 -0.00292 0.00000 0.00098 0.00084 1.92290 A34 1.92203 -0.00293 0.00000 -0.00332 -0.00365 1.91839 A35 1.92207 -0.00292 0.00000 0.00726 0.00695 1.92902 A36 2.20034 0.00227 0.00000 0.02114 0.02110 2.22145 D1 0.00000 0.00000 0.00000 -0.00001 -0.00023 -0.00023 D2 -3.14156 0.00000 0.00000 0.00533 0.00485 -3.13670 D3 3.14156 0.00000 0.00000 -0.00535 -0.00562 3.13593 D4 0.00000 0.00000 0.00000 -0.00001 -0.00054 -0.00054 D5 -0.00003 0.00000 0.00000 -0.00301 -0.00282 -0.00285 D6 3.14159 0.00000 0.00000 -0.00087 -0.00080 3.14079 D7 -3.14159 0.00000 0.00000 0.00178 0.00197 -3.13962 D8 0.00003 0.00000 0.00000 0.00392 0.00399 0.00401 D9 1.87804 -0.00001 0.00000 -0.05722 -0.05736 1.82068 D10 -1.87901 0.00000 0.00000 -0.00472 -0.00502 -1.88403 D11 -0.00045 0.00000 0.00000 -0.02396 -0.02476 -0.02522 D12 -1.26359 -0.00001 0.00000 -0.06241 -0.06259 -1.32618 D13 1.26255 0.00000 0.00000 -0.00991 -0.01025 1.25230 D14 3.14110 0.00000 0.00000 -0.02914 -0.02999 3.11111 D15 0.00003 0.00000 0.00000 0.00302 0.00313 0.00316 D16 -3.14159 0.00000 0.00000 0.00088 0.00088 -3.14071 D17 3.14159 0.00000 0.00000 -0.00177 -0.00142 3.14017 D18 -0.00003 0.00000 0.00000 -0.00391 -0.00367 -0.00370 D19 -1.87801 0.00001 0.00000 0.11215 0.11341 -1.76460 D20 1.87899 0.00000 0.00000 -0.05019 -0.05123 1.82775 D21 0.00046 0.00000 0.00000 0.02393 0.02361 0.02406 D22 1.26362 0.00001 0.00000 0.11733 0.11835 1.38196 D23 -1.26257 0.00000 0.00000 -0.04500 -0.04630 -1.30887 D24 -3.14110 0.00000 0.00000 0.02912 0.02854 -3.11256 D25 -0.00003 0.00000 0.00000 -0.00304 -0.00300 -0.00303 D26 3.14156 0.00000 0.00000 -0.00316 -0.00320 3.13836 D27 3.14159 0.00000 0.00000 -0.00089 -0.00073 3.14086 D28 -0.00001 0.00000 0.00000 -0.00100 -0.00093 -0.00094 D29 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 D30 3.14159 0.00000 0.00000 -0.00012 -0.00017 3.14142 D31 -3.14159 0.00000 0.00000 0.00012 0.00012 -3.14147 D32 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 D33 0.00003 0.00000 0.00000 0.00304 0.00301 0.00304 D34 -3.14159 0.00000 0.00000 0.00089 0.00098 -3.14061 D35 -3.14156 0.00000 0.00000 0.00315 0.00309 -3.13847 D36 0.00001 0.00000 0.00000 0.00101 0.00106 0.00107 D37 0.00049 0.00000 0.00000 0.02556 0.02531 0.02579 D38 1.89124 0.00149 0.00000 0.00867 0.00876 1.90000 D39 -1.89030 -0.00149 0.00000 0.03159 0.03150 -1.85881 D40 -2.11745 -0.00001 0.00000 0.02092 0.02147 -2.09597 D41 -0.22669 0.00148 0.00000 0.00404 0.00492 -0.22177 D42 2.27495 -0.00150 0.00000 0.02696 0.02766 2.30261 D43 2.11841 0.00001 0.00000 0.02910 0.02807 2.14648 D44 -2.27402 0.00150 0.00000 0.01221 0.01152 -2.26250 D45 0.22762 -0.00148 0.00000 0.03514 0.03426 0.26188 D46 -0.00049 0.00000 0.00000 -0.02555 -0.02522 -0.02570 D47 -1.89124 -0.00149 0.00000 -0.00172 -0.00171 -1.89295 D48 1.89030 0.00149 0.00000 -0.03854 -0.03848 1.85182 D49 2.11744 0.00001 0.00000 -0.02507 -0.02542 2.09203 D50 0.22669 -0.00148 0.00000 -0.00124 -0.00192 0.22478 D51 -2.27495 0.00150 0.00000 -0.03806 -0.03868 -2.31363 D52 -2.11841 -0.00001 0.00000 -0.02496 -0.02401 -2.14241 D53 2.27403 -0.00150 0.00000 -0.00113 -0.00051 2.27352 D54 -0.22762 0.00148 0.00000 -0.03795 -0.03727 -0.26489 Item Value Threshold Converged? Maximum Force 0.065551 0.000450 NO RMS Force 0.009069 0.000300 NO Maximum Displacement 0.138130 0.001800 NO RMS Displacement 0.040698 0.001200 NO Predicted change in Energy= 1.606592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829289 -0.682875 -0.012724 2 6 0 0.849333 0.734769 -0.012880 3 6 0 2.099786 1.394833 0.002030 4 6 0 3.300774 0.693204 0.012993 5 6 0 3.281705 -0.705686 0.012959 6 6 0 2.062324 -1.375036 0.002068 7 6 0 -0.351649 -1.531092 -0.020123 8 6 0 -0.309937 1.602981 -0.021119 9 1 0 2.116906 2.485169 0.002773 10 1 0 4.248406 1.228734 0.021344 11 1 0 4.214513 -1.266643 0.021316 12 1 0 2.052298 -2.465474 0.003020 13 1 0 -0.623149 -2.019828 -0.942497 14 1 0 -0.616238 2.062445 -0.942877 15 1 0 -0.590207 2.106792 0.885974 16 1 0 -0.596243 -2.064115 0.885438 17 16 0 -2.231314 -0.052439 0.025475 18 8 0 -2.883610 -0.072608 -1.236888 19 8 0 -2.840030 -0.073133 1.309160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417786 0.000000 3 C 2.435416 1.414051 0.000000 4 C 2.828868 2.451930 1.390962 0.000000 5 C 2.452657 2.827015 2.410235 1.399020 0.000000 6 C 1.414100 2.433690 2.770122 2.410704 1.391057 7 C 1.454008 2.564476 3.817206 4.276539 3.726078 8 C 2.554025 1.448367 2.418807 3.723720 4.269777 9 H 3.419752 2.161224 1.090471 2.147740 3.396825 10 H 3.917368 3.434948 2.155117 1.088516 2.162536 11 H 3.435359 3.915516 3.399397 2.162404 1.088519 12 H 2.161864 3.418908 3.860598 3.396474 2.146717 13 H 2.182085 3.258864 4.468379 4.865252 4.229391 14 H 3.239061 2.185295 2.952175 4.258109 4.875462 15 H 3.256512 2.182352 2.919641 4.230846 4.864554 16 H 2.178683 3.275731 4.473622 4.852907 4.200599 17 S 3.125092 3.179867 4.566571 5.582126 5.551601 18 O 3.956845 4.010600 5.340649 6.355728 6.322501 19 O 3.947539 4.001487 5.316512 6.322721 6.289349 6 7 8 9 10 6 C 0.000000 7 C 2.419113 0.000000 8 C 3.807459 3.134351 0.000000 9 H 3.860591 4.714302 2.582323 0.000000 10 H 3.399845 5.364594 4.573877 2.474321 0.000000 11 H 2.155003 4.574001 5.357910 4.298419 2.495608 12 H 1.090484 2.579256 4.704578 4.951064 4.297720 13 H 2.918856 1.078586 3.751237 5.356905 5.934154 14 H 4.459135 3.719542 1.074507 2.922845 5.028872 15 H 4.465460 3.756610 1.074800 2.872572 4.993069 16 H 2.884987 1.078880 3.788325 5.369940 5.921160 17 S 4.492787 2.391994 2.536587 5.034579 6.605164 18 O 5.262470 3.165205 3.302950 5.751881 7.358144 19 O 5.237988 3.175639 3.313664 5.729116 7.321151 11 12 13 14 15 11 H 0.000000 12 H 2.472389 0.000000 13 H 4.989910 2.872388 0.000000 14 H 5.945473 5.340210 4.082279 0.000000 15 H 5.934057 5.354255 4.513688 1.829574 0.000000 16 H 4.952377 2.820375 1.828669 4.513494 4.170911 17 S 6.559192 4.916561 2.719152 2.831768 2.845341 18 O 7.306993 5.623732 2.998003 3.128237 3.809990 19 O 7.269773 5.600372 3.711353 3.818064 3.161149 16 17 18 19 16 H 0.000000 17 S 2.731270 0.000000 18 O 3.701678 1.421076 0.000000 19 O 3.029543 1.420849 2.546421 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 0.825436 -0.684542 -0.018783 2 6 0 0.870654 0.732522 -0.017456 3 6 0 2.132581 1.370255 0.001939 4 6 0 3.320880 0.647394 0.015873 5 6 0 3.276970 -0.750936 0.014378 6 6 0 2.045932 -1.398509 -0.000914 7 6 0 -0.370352 -1.511640 -0.030644 8 6 0 -0.272982 1.621197 -0.028371 9 1 0 2.169061 2.460115 0.003828 10 1 0 4.277843 1.165999 0.027658 11 1 0 4.199638 -1.328382 0.025025 12 1 0 2.016538 -2.488597 -0.001085 13 1 0 -0.647651 -1.994602 -0.954333 14 1 0 -0.568238 2.086902 -0.950600 15 1 0 -0.547049 2.129047 0.878365 16 1 0 -0.627158 -2.041092 0.873631 17 16 0 -2.223591 0.000125 0.010687 18 8 0 -2.872256 -0.007258 -1.253685 19 8 0 -2.836524 -0.010970 1.292483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3316020 0.5579860 0.4994240 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 328.3728741405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000512 -0.000716 0.005220 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.593091887931E-01 A.U. after 19 cycles NFock= 18 Conv=0.67D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000783641 -0.001231551 -0.000209839 2 6 0.001384746 0.000546560 -0.000186516 3 6 0.000135632 -0.000048138 0.000387576 4 6 -0.000086529 -0.000059248 0.000003444 5 6 -0.000110337 0.000066575 0.000008773 6 6 0.000141096 0.000065098 0.000369248 7 6 -0.051387450 0.039457970 0.001197584 8 6 -0.047928871 -0.039884619 0.001101778 9 1 0.000003627 -0.000012454 -0.000008011 10 1 -0.000014401 -0.000011558 -0.000028100 11 1 -0.000006866 0.000008467 -0.000030019 12 1 -0.000016038 0.000007504 -0.000015262 13 1 0.001099481 -0.000797887 -0.000101557 14 1 0.000528358 0.000663998 -0.000483584 15 1 0.000927188 0.001336349 0.000212938 16 1 0.001327341 -0.001342420 -0.000208937 17 16 0.094448581 0.001711692 -0.002111646 18 8 -0.000676467 -0.000228515 0.000244116 19 8 -0.000552729 -0.000247824 -0.000141985 ------------------------------------------------------------------- Cartesian Forces: Max 0.094448581 RMS 0.017285520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058035285 RMS 0.007906851 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 --- -0.04146 -0.00447 -0.00376 0.00417 0.00934 Eigenvalues --- 0.01064 0.01145 0.01240 0.01748 0.02196 Eigenvalues --- 0.02216 0.02645 0.02703 0.02790 0.02949 Eigenvalues --- 0.03371 0.03407 0.03572 0.04205 0.04492 Eigenvalues --- 0.05037 0.05141 0.05169 0.06174 0.08696 Eigenvalues --- 0.10906 0.10937 0.11279 0.11281 0.13146 Eigenvalues --- 0.15042 0.15304 0.16495 0.23045 0.25711 Eigenvalues --- 0.25779 0.26211 0.26507 0.27086 0.27168 Eigenvalues --- 0.27772 0.28124 0.39348 0.40237 0.47333 Eigenvalues --- 0.50032 0.51312 0.52601 0.53456 0.54333 Eigenvalues --- 0.68225 Eigenvectors required to have negative eigenvalues: R18 R15 A31 A29 A23 1 -0.67691 -0.61860 0.18070 0.10211 0.09770 D22 D19 A24 A30 D12 1 -0.09649 -0.09500 0.09417 0.09402 0.08072 RFO step: Lambda0=6.078275657D-02 Lambda=-1.29301229D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.04186977 RMS(Int)= 0.00597951 Iteration 2 RMS(Cart)= 0.00842240 RMS(Int)= 0.00077312 Iteration 3 RMS(Cart)= 0.00002600 RMS(Int)= 0.00077295 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67923 -0.00406 0.00000 0.00309 0.00295 2.68218 R2 2.67226 -0.00032 0.00000 0.00214 0.00213 2.67439 R3 2.74768 -0.00196 0.00000 -0.00723 -0.00705 2.74063 R4 2.67217 -0.00031 0.00000 0.00155 0.00151 2.67368 R5 2.73702 -0.00128 0.00000 -0.01616 -0.01643 2.72059 R6 2.62854 0.00022 0.00000 -0.00096 -0.00095 2.62759 R7 2.06069 -0.00001 0.00000 0.00029 0.00029 2.06099 R8 2.64376 0.00056 0.00000 0.00007 0.00012 2.64389 R9 2.05700 -0.00002 0.00000 -0.00003 -0.00003 2.05697 R10 2.62872 0.00022 0.00000 -0.00085 -0.00081 2.62791 R11 2.05700 -0.00001 0.00000 0.00008 0.00008 2.05708 R12 2.06072 -0.00001 0.00000 0.00042 0.00042 2.06114 R13 2.03823 0.00017 0.00000 -0.00051 -0.00051 2.03773 R14 2.03879 0.00019 0.00000 0.00065 0.00065 2.03944 R15 4.52021 -0.05804 0.00000 -0.01428 -0.01397 4.50624 R16 2.03052 0.00055 0.00000 -0.00616 -0.00616 2.02436 R17 2.03108 0.00056 0.00000 -0.00501 -0.00501 2.02606 R18 4.79345 -0.05638 0.00000 0.26299 0.26281 5.05626 R19 2.68544 0.00010 0.00000 -0.00128 -0.00128 2.68417 R20 2.68502 0.00011 0.00000 -0.00199 -0.00199 2.68302 A1 2.06814 0.00104 0.00000 -0.00397 -0.00401 2.06414 A2 2.20780 -0.00534 0.00000 0.01026 0.01010 2.21790 A3 2.00723 0.00430 0.00000 -0.00634 -0.00618 2.00106 A4 2.07059 0.00113 0.00000 0.00020 0.00036 2.07095 A5 2.19946 -0.00558 0.00000 -0.00027 -0.00093 2.19853 A6 2.01312 0.00445 0.00000 0.00003 0.00050 2.01362 A7 2.12722 -0.00109 0.00000 0.00183 0.00171 2.12893 A8 2.07216 0.00055 0.00000 -0.00187 -0.00181 2.07035 A9 2.08380 0.00054 0.00000 0.00003 0.00009 2.08389 A10 2.08588 -0.00002 0.00000 -0.00111 -0.00112 2.08476 A11 2.09852 0.00001 0.00000 0.00048 0.00049 2.09901 A12 2.09879 0.00001 0.00000 0.00063 0.00063 2.09942 A13 2.08643 0.00000 0.00000 -0.00028 -0.00026 2.08617 A14 2.09857 0.00000 0.00000 0.00025 0.00024 2.09881 A15 2.09819 0.00000 0.00000 0.00003 0.00002 2.09821 A16 2.12810 -0.00106 0.00000 0.00331 0.00326 2.13136 A17 2.07310 0.00051 0.00000 -0.00165 -0.00163 2.07147 A18 2.08198 0.00054 0.00000 -0.00167 -0.00165 2.08034 A19 2.06364 -0.00034 0.00000 0.01005 0.01057 2.07421 A20 2.05791 -0.00053 0.00000 -0.00144 -0.00106 2.05685 A21 1.85201 -0.00022 0.00000 0.04874 0.04903 1.90104 A22 2.02289 -0.00014 0.00000 0.01125 0.00969 2.03259 A23 1.66956 0.00094 0.00000 -0.05487 -0.05444 1.61512 A24 1.68228 0.00119 0.00000 -0.03220 -0.03301 1.64927 A25 2.08216 -0.00007 0.00000 0.02731 0.02359 2.10575 A26 2.07705 -0.00032 0.00000 0.01635 0.01401 2.09106 A27 1.78745 -0.00070 0.00000 -0.01747 -0.01784 1.76961 A28 2.03668 -0.00011 0.00000 0.01837 0.01334 2.05002 A29 1.64977 0.00074 0.00000 -0.07834 -0.07777 1.57201 A30 1.66382 0.00114 0.00000 -0.04618 -0.04519 1.61863 A31 1.37744 0.01184 0.00000 -0.04296 -0.04321 1.33423 A32 1.91240 -0.00250 0.00000 -0.01557 -0.01554 1.89686 A33 1.92290 -0.00239 0.00000 0.00369 0.00366 1.92657 A34 1.91839 -0.00228 0.00000 -0.00589 -0.00644 1.91195 A35 1.92902 -0.00212 0.00000 0.01609 0.01579 1.94481 A36 2.22145 0.00147 0.00000 0.01844 0.01833 2.23977 D1 -0.00023 0.00000 0.00000 -0.00069 -0.00100 -0.00123 D2 -3.13670 0.00007 0.00000 0.00926 0.00860 -3.12811 D3 3.13593 -0.00006 0.00000 -0.01087 -0.01130 3.12463 D4 -0.00054 0.00001 0.00000 -0.00092 -0.00170 -0.00225 D5 -0.00285 -0.00005 0.00000 -0.00527 -0.00502 -0.00787 D6 3.14079 -0.00002 0.00000 -0.00125 -0.00116 3.13963 D7 -3.13962 0.00004 0.00000 0.00370 0.00397 -3.13565 D8 0.00401 0.00007 0.00000 0.00772 0.00783 0.01185 D9 1.82068 0.00082 0.00000 -0.06735 -0.06748 1.75320 D10 -1.88403 -0.00110 0.00000 -0.02715 -0.02749 -1.91152 D11 -0.02522 -0.00003 0.00000 -0.03602 -0.03708 -0.06230 D12 -1.32618 0.00075 0.00000 -0.07721 -0.07746 -1.40364 D13 1.25230 -0.00117 0.00000 -0.03701 -0.03747 1.21483 D14 3.11111 -0.00010 0.00000 -0.04588 -0.04706 3.06405 D15 0.00316 0.00005 0.00000 0.00623 0.00639 0.00955 D16 -3.14071 0.00002 0.00000 0.00174 0.00175 -3.13896 D17 3.14017 -0.00005 0.00000 -0.00267 -0.00220 3.13797 D18 -0.00370 -0.00007 0.00000 -0.00716 -0.00685 -0.01055 D19 -1.76460 -0.00043 0.00000 0.12801 0.12893 -1.63567 D20 1.82775 0.00081 0.00000 -0.02760 -0.02820 1.79955 D21 0.02406 -0.00001 0.00000 0.03275 0.03219 0.05626 D22 1.38196 -0.00035 0.00000 0.13767 0.13825 1.52022 D23 -1.30887 0.00089 0.00000 -0.01794 -0.01888 -1.32775 D24 -3.11256 0.00007 0.00000 0.04241 0.04151 -3.07105 D25 -0.00303 -0.00005 0.00000 -0.00583 -0.00577 -0.00880 D26 3.13836 -0.00004 0.00000 -0.00634 -0.00639 3.13197 D27 3.14086 -0.00002 0.00000 -0.00130 -0.00109 3.13977 D28 -0.00094 -0.00001 0.00000 -0.00181 -0.00171 -0.00265 D29 -0.00009 0.00000 0.00000 -0.00021 -0.00032 -0.00041 D30 3.14142 0.00000 0.00000 -0.00053 -0.00059 3.14083 D31 -3.14147 0.00000 0.00000 0.00030 0.00030 -3.14118 D32 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00007 D33 0.00304 0.00005 0.00000 0.00579 0.00576 0.00880 D34 -3.14061 0.00001 0.00000 0.00175 0.00188 -3.13873 D35 -3.13847 0.00004 0.00000 0.00611 0.00603 -3.13245 D36 0.00107 0.00001 0.00000 0.00207 0.00214 0.00321 D37 0.02579 0.00025 0.00000 0.03560 0.03531 0.06111 D38 1.90000 0.00174 0.00000 0.01742 0.01756 1.91756 D39 -1.85881 -0.00152 0.00000 0.03259 0.03251 -1.82630 D40 -2.09597 0.00031 0.00000 0.03236 0.03277 -2.06321 D41 -0.22177 0.00180 0.00000 0.01418 0.01501 -0.20676 D42 2.30261 -0.00146 0.00000 0.02935 0.02996 2.33258 D43 2.14648 0.00009 0.00000 0.03595 0.03498 2.18146 D44 -2.26250 0.00158 0.00000 0.01777 0.01723 -2.24527 D45 0.26188 -0.00168 0.00000 0.03293 0.03218 0.29406 D46 -0.02570 -0.00024 0.00000 -0.03521 -0.03472 -0.06043 D47 -1.89295 -0.00156 0.00000 -0.00544 -0.00549 -1.89844 D48 1.85182 0.00130 0.00000 -0.04686 -0.04693 1.80489 D49 2.09203 -0.00024 0.00000 -0.03450 -0.03447 2.05756 D50 0.22478 -0.00157 0.00000 -0.00473 -0.00523 0.21954 D51 -2.31363 0.00130 0.00000 -0.04615 -0.04668 -2.36031 D52 -2.14241 -0.00009 0.00000 -0.03367 -0.03253 -2.17494 D53 2.27352 -0.00141 0.00000 -0.00389 -0.00330 2.27023 D54 -0.26489 0.00145 0.00000 -0.04532 -0.04474 -0.30963 Item Value Threshold Converged? Maximum Force 0.058035 0.000450 NO RMS Force 0.007907 0.000300 NO Maximum Displacement 0.156912 0.001800 NO RMS Displacement 0.046749 0.001200 NO Predicted change in Energy= 1.401217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831480 -0.655632 -0.032473 2 6 0 0.873797 0.763085 -0.033207 3 6 0 2.134411 1.404307 0.005353 4 6 0 3.325084 0.686712 0.032421 5 6 0 3.285473 -0.711813 0.032191 6 6 0 2.056849 -1.362671 0.005408 7 6 0 -0.351038 -1.495094 -0.048664 8 6 0 -0.265526 1.642975 -0.053022 9 1 0 2.166197 2.494470 0.007285 10 1 0 4.279950 1.208864 0.052837 11 1 0 4.209657 -1.286647 0.052496 12 1 0 2.032265 -2.453098 0.008092 13 1 0 -0.662698 -1.936794 -0.981691 14 1 0 -0.645932 2.023103 -0.979499 15 1 0 -0.573439 2.136604 0.847543 16 1 0 -0.590474 -2.046087 0.847887 17 16 0 -2.286544 -0.106666 0.062680 18 8 0 -2.950224 -0.149791 -1.192392 19 8 0 -2.856332 -0.155830 1.362195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419348 0.000000 3 C 2.437705 1.414849 0.000000 4 C 2.832694 2.453353 1.390460 0.000000 5 C 2.455488 2.827681 2.409072 1.399086 0.000000 6 C 1.415227 2.433093 2.768065 2.410212 1.390630 7 C 1.450279 2.569015 3.819280 4.275596 3.720791 8 C 2.547044 1.439672 2.412481 3.716748 4.261676 9 H 3.421431 2.160932 1.090627 2.147472 3.396122 10 H 3.921170 3.436277 2.154946 1.088499 2.162963 11 H 3.437656 3.916210 3.398544 2.162641 1.088559 12 H 2.162040 3.418711 3.858758 3.395641 2.145503 13 H 2.185169 3.248044 4.467777 4.879919 4.256359 14 H 3.202378 2.189221 3.013826 4.310323 4.894816 15 H 3.247276 2.181001 2.928821 4.238524 4.865129 16 H 2.174938 3.288140 4.476615 4.844045 4.179548 17 S 3.167411 3.279241 4.672383 5.667515 5.604865 18 O 3.987803 4.098804 5.450076 6.448209 6.379608 19 O 3.974274 4.087226 5.402088 6.378720 6.308708 6 7 8 9 10 6 C 0.000000 7 C 2.412132 0.000000 8 C 3.798782 3.139237 0.000000 9 H 3.858691 4.717650 2.577199 0.000000 10 H 3.399592 5.363557 4.567386 2.474431 0.000000 11 H 2.154664 4.566576 5.349867 4.298210 2.496501 12 H 1.090707 2.569266 4.696955 4.949380 4.296982 13 H 2.949562 1.078319 3.719532 5.349469 5.949386 14 H 4.442807 3.651182 1.071245 3.017283 5.098335 15 H 4.457861 3.747249 1.072146 2.887855 5.004762 16 H 2.860970 1.079225 3.811352 5.377964 5.911671 17 S 4.521713 2.384600 2.675658 5.157119 6.696982 18 O 5.289290 3.142248 3.423416 5.882950 7.461365 19 O 5.238003 3.171853 3.456995 5.838292 7.382637 11 12 13 14 15 11 H 0.000000 12 H 2.470549 0.000000 13 H 5.023154 2.917031 0.000000 14 H 5.966255 5.308903 3.959933 0.000000 15 H 5.935381 5.344130 4.466166 1.831999 0.000000 16 H 4.924495 2.783824 1.834262 4.461022 4.182725 17 S 6.602506 4.915367 2.660255 2.883342 2.929675 18 O 7.355684 5.618860 2.910421 3.174359 3.877891 19 O 7.274768 5.568610 3.671194 3.888077 3.275930 16 17 18 19 16 H 0.000000 17 S 2.693429 0.000000 18 O 3.650629 1.420400 0.000000 19 O 2.995279 1.419794 2.556318 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 0.825195 -0.658817 -0.048524 2 6 0 0.919139 0.757401 -0.041407 3 6 0 2.201936 1.352052 0.009775 4 6 0 3.365458 0.591413 0.041732 5 6 0 3.274963 -0.804720 0.033777 6 6 0 2.023693 -1.410226 -0.005446 7 6 0 -0.386946 -1.454533 -0.077821 8 6 0 -0.187215 1.678317 -0.064872 9 1 0 2.273374 2.440308 0.017735 10 1 0 4.338522 1.078309 0.071903 11 1 0 4.177428 -1.412949 0.057781 12 1 0 1.959408 -2.499032 -0.008738 13 1 0 -0.707474 -1.879867 -1.015437 14 1 0 -0.546572 2.076727 -0.992071 15 1 0 -0.483698 2.178289 0.836030 16 1 0 -0.652999 -2.000951 0.814014 17 16 0 -2.271402 0.002932 0.026751 18 8 0 -2.926782 -0.009643 -1.233350 19 8 0 -2.852330 -0.031991 1.321786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3268807 0.5451899 0.4895498 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 327.3625906632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002318 -0.000869 0.005441 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729801904184E-01 A.U. after 20 cycles NFock= 19 Conv=0.45D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381970 -0.003014514 -0.001024095 2 6 0.001813290 0.001454027 -0.000799335 3 6 0.000897056 -0.000099383 0.001530894 4 6 -0.000398662 0.000434192 0.000016304 5 6 -0.000468938 -0.000380933 0.000042009 6 6 0.000860639 0.000082784 0.001446042 7 6 -0.046998348 0.033813328 0.002595925 8 6 -0.040705053 -0.033981596 0.002170350 9 1 0.000001907 -0.000030865 -0.000041619 10 1 -0.000001203 -0.000016795 -0.000117042 11 1 0.000015043 0.000006231 -0.000126989 12 1 -0.000033282 0.000020657 -0.000066795 13 1 0.001567843 -0.000781627 -0.000415798 14 1 0.000117609 0.000338379 -0.001262787 15 1 0.001916994 0.003017456 0.000438170 16 1 0.002516209 -0.002724104 -0.000631736 17 16 0.080253745 0.002961525 -0.004022102 18 8 -0.001027163 -0.000500182 0.000327074 19 8 -0.000709655 -0.000598581 -0.000058471 ------------------------------------------------------------------- Cartesian Forces: Max 0.080253745 RMS 0.014925744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049128455 RMS 0.006576334 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 --- -0.04823 -0.00493 -0.00338 0.00416 0.00916 Eigenvalues --- 0.01064 0.01144 0.01240 0.01747 0.02194 Eigenvalues --- 0.02212 0.02645 0.02700 0.02788 0.02949 Eigenvalues --- 0.03397 0.03403 0.03563 0.04187 0.04480 Eigenvalues --- 0.05018 0.05077 0.05171 0.06173 0.08688 Eigenvalues --- 0.10844 0.10906 0.11275 0.11278 0.13111 Eigenvalues --- 0.15042 0.15301 0.16491 0.23014 0.25711 Eigenvalues --- 0.25778 0.26211 0.26504 0.27065 0.27161 Eigenvalues --- 0.27770 0.28123 0.39324 0.40171 0.47298 Eigenvalues --- 0.50032 0.51311 0.52582 0.53455 0.54332 Eigenvalues --- 0.68216 Eigenvectors required to have negative eigenvalues: R18 R15 A31 D22 D19 1 -0.68709 -0.60169 0.17798 -0.12745 -0.12143 A29 A23 D12 D9 A24 1 0.11507 0.10368 0.09800 0.09256 0.08817 RFO step: Lambda0=4.530228975D-02 Lambda=-1.71409926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.05191744 RMS(Int)= 0.00565302 Iteration 2 RMS(Cart)= 0.00788736 RMS(Int)= 0.00066929 Iteration 3 RMS(Cart)= 0.00002400 RMS(Int)= 0.00066912 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68218 -0.00204 0.00000 0.00495 0.00480 2.68698 R2 2.67439 0.00014 0.00000 0.00429 0.00427 2.67866 R3 2.74063 -0.00182 0.00000 -0.01033 -0.01010 2.73053 R4 2.67368 0.00021 0.00000 0.00302 0.00297 2.67665 R5 2.72059 -0.00017 0.00000 -0.01534 -0.01567 2.70492 R6 2.62759 -0.00019 0.00000 -0.00303 -0.00302 2.62457 R7 2.06099 -0.00003 0.00000 0.00017 0.00017 2.06115 R8 2.64389 0.00080 0.00000 0.00221 0.00228 2.64617 R9 2.05697 -0.00001 0.00000 -0.00003 -0.00003 2.05694 R10 2.62791 -0.00016 0.00000 -0.00294 -0.00289 2.62502 R11 2.05708 0.00001 0.00000 0.00025 0.00025 2.05732 R12 2.06114 -0.00002 0.00000 0.00043 0.00043 2.06157 R13 2.03773 0.00023 0.00000 -0.00065 -0.00065 2.03708 R14 2.03944 0.00031 0.00000 0.00191 0.00191 2.04135 R15 4.50624 -0.04913 0.00000 -0.01144 -0.01107 4.49517 R16 2.02436 0.00117 0.00000 -0.00193 -0.00193 2.02243 R17 2.02606 0.00121 0.00000 0.00023 0.00023 2.02629 R18 5.05626 -0.04578 0.00000 0.25861 0.25838 5.31464 R19 2.68417 0.00021 0.00000 -0.00088 -0.00088 2.68329 R20 2.68302 0.00025 0.00000 -0.00214 -0.00214 2.68088 A1 2.06414 0.00059 0.00000 -0.00556 -0.00561 2.05853 A2 2.21790 -0.00413 0.00000 0.00754 0.00726 2.22516 A3 2.00106 0.00353 0.00000 -0.00222 -0.00206 1.99899 A4 2.07095 0.00077 0.00000 0.00104 0.00122 2.07216 A5 2.19853 -0.00460 0.00000 -0.00580 -0.00671 2.19183 A6 2.01362 0.00383 0.00000 0.00453 0.00512 2.01874 A7 2.12893 -0.00086 0.00000 0.00135 0.00119 2.13012 A8 2.07035 0.00043 0.00000 -0.00228 -0.00222 2.06813 A9 2.08389 0.00043 0.00000 0.00088 0.00094 2.08482 A10 2.08476 0.00012 0.00000 -0.00097 -0.00099 2.08377 A11 2.09901 -0.00005 0.00000 0.00131 0.00132 2.10032 A12 2.09942 -0.00008 0.00000 -0.00034 -0.00033 2.09909 A13 2.08617 0.00018 0.00000 0.00033 0.00034 2.08651 A14 2.09881 -0.00010 0.00000 -0.00093 -0.00093 2.09788 A15 2.09821 -0.00008 0.00000 0.00060 0.00059 2.09880 A16 2.13136 -0.00079 0.00000 0.00364 0.00356 2.13493 A17 2.07147 0.00036 0.00000 -0.00307 -0.00305 2.06842 A18 2.08034 0.00043 0.00000 -0.00061 -0.00059 2.07975 A19 2.07421 -0.00054 0.00000 0.01376 0.01460 2.08881 A20 2.05685 -0.00107 0.00000 -0.01047 -0.01047 2.04639 A21 1.90104 0.00004 0.00000 0.05318 0.05325 1.95429 A22 2.03259 -0.00006 0.00000 0.00638 0.00541 2.03799 A23 1.61512 0.00129 0.00000 -0.05888 -0.05828 1.55684 A24 1.64927 0.00203 0.00000 -0.01515 -0.01581 1.63346 A25 2.10575 0.00006 0.00000 0.02571 0.02193 2.12768 A26 2.09106 -0.00062 0.00000 0.00406 0.00301 2.09407 A27 1.76961 -0.00100 0.00000 -0.01354 -0.01411 1.75550 A28 2.05002 0.00004 0.00000 0.00413 0.00100 2.05103 A29 1.57201 0.00071 0.00000 -0.09324 -0.09272 1.47929 A30 1.61863 0.00217 0.00000 -0.01208 -0.01100 1.60763 A31 1.33423 0.00964 0.00000 -0.04674 -0.04706 1.28717 A32 1.89686 -0.00212 0.00000 -0.02695 -0.02702 1.86984 A33 1.92657 -0.00183 0.00000 0.01005 0.01024 1.93681 A34 1.91195 -0.00171 0.00000 -0.01476 -0.01592 1.89603 A35 1.94481 -0.00118 0.00000 0.03277 0.03255 1.97736 A36 2.23977 0.00084 0.00000 0.01604 0.01580 2.25557 D1 -0.00123 0.00001 0.00000 -0.00095 -0.00134 -0.00256 D2 -3.12811 0.00023 0.00000 0.01868 0.01784 -3.11027 D3 3.12463 -0.00019 0.00000 -0.02116 -0.02178 3.10285 D4 -0.00225 0.00003 0.00000 -0.00152 -0.00260 -0.00485 D5 -0.00787 -0.00017 0.00000 -0.01102 -0.01073 -0.01860 D6 3.13963 -0.00003 0.00000 -0.00215 -0.00206 3.13757 D7 -3.13565 0.00007 0.00000 0.00663 0.00701 -3.12865 D8 0.01185 0.00021 0.00000 0.01549 0.01568 0.02752 D9 1.75320 0.00108 0.00000 -0.08300 -0.08301 1.67019 D10 -1.91152 -0.00230 0.00000 -0.06166 -0.06185 -1.97337 D11 -0.06230 -0.00029 0.00000 -0.05133 -0.05257 -0.11487 D12 -1.40364 0.00086 0.00000 -0.10261 -0.10289 -1.50653 D13 1.21483 -0.00251 0.00000 -0.08128 -0.08173 1.13309 D14 3.06405 -0.00050 0.00000 -0.07094 -0.07245 2.99159 D15 0.00955 0.00015 0.00000 0.01237 0.01259 0.02214 D16 -3.13896 0.00004 0.00000 0.00288 0.00293 -3.13604 D17 3.13797 -0.00011 0.00000 -0.00531 -0.00481 3.13316 D18 -0.01055 -0.00022 0.00000 -0.01479 -0.01447 -0.02502 D19 -1.63567 -0.00013 0.00000 0.15457 0.15526 -1.48041 D20 1.79955 0.00189 0.00000 0.02034 0.02007 1.81962 D21 0.05626 0.00011 0.00000 0.04185 0.04095 0.09721 D22 1.52022 0.00009 0.00000 0.17367 0.17393 1.69415 D23 -1.32775 0.00211 0.00000 0.03943 0.03875 -1.28900 D24 -3.07105 0.00034 0.00000 0.06095 0.05963 -3.01142 D25 -0.00880 -0.00016 0.00000 -0.01187 -0.01182 -0.02062 D26 3.13197 -0.00016 0.00000 -0.01324 -0.01332 3.11865 D27 3.13977 -0.00005 0.00000 -0.00230 -0.00206 3.13771 D28 -0.00265 -0.00005 0.00000 -0.00368 -0.00355 -0.00620 D29 -0.00041 0.00001 0.00000 -0.00022 -0.00036 -0.00076 D30 3.14083 -0.00001 0.00000 -0.00149 -0.00155 3.13929 D31 -3.14118 0.00001 0.00000 0.00115 0.00114 -3.14004 D32 0.00007 -0.00001 0.00000 -0.00012 -0.00005 0.00001 D33 0.00880 0.00016 0.00000 0.01176 0.01176 0.02055 D34 -3.13873 0.00002 0.00000 0.00285 0.00302 -3.13571 D35 -3.13245 0.00017 0.00000 0.01303 0.01295 -3.11950 D36 0.00321 0.00004 0.00000 0.00412 0.00421 0.00743 D37 0.06111 0.00066 0.00000 0.04748 0.04721 0.10832 D38 1.91756 0.00188 0.00000 0.02267 0.02295 1.94051 D39 -1.82630 -0.00133 0.00000 0.02817 0.02813 -1.79816 D40 -2.06321 0.00068 0.00000 0.04378 0.04405 -2.01915 D41 -0.20676 0.00190 0.00000 0.01897 0.01979 -0.18696 D42 2.33258 -0.00131 0.00000 0.02447 0.02498 2.35755 D43 2.18146 0.00041 0.00000 0.04522 0.04452 2.22598 D44 -2.24527 0.00163 0.00000 0.02040 0.02026 -2.22502 D45 0.29406 -0.00157 0.00000 0.02590 0.02544 0.31950 D46 -0.06043 -0.00061 0.00000 -0.04594 -0.04524 -0.10566 D47 -1.89844 -0.00151 0.00000 -0.00518 -0.00552 -1.90397 D48 1.80489 0.00081 0.00000 -0.05517 -0.05557 1.74932 D49 2.05756 -0.00050 0.00000 -0.04327 -0.04229 2.01527 D50 0.21954 -0.00140 0.00000 -0.00251 -0.00258 0.21696 D51 -2.36031 0.00092 0.00000 -0.05250 -0.05263 -2.41294 D52 -2.17494 -0.00037 0.00000 -0.04455 -0.04322 -2.21816 D53 2.27023 -0.00126 0.00000 -0.00379 -0.00351 2.26672 D54 -0.30963 0.00106 0.00000 -0.05378 -0.05356 -0.36318 Item Value Threshold Converged? Maximum Force 0.049128 0.000450 NO RMS Force 0.006576 0.000300 NO Maximum Displacement 0.190918 0.001800 NO RMS Displacement 0.055911 0.001200 NO Predicted change in Energy= 9.651948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832450 -0.627871 -0.063602 2 6 0 0.899170 0.792452 -0.065402 3 6 0 2.169499 1.414391 0.010149 4 6 0 3.347575 0.680472 0.059548 5 6 0 3.286244 -0.718475 0.059512 6 6 0 2.049934 -1.349971 0.011069 7 6 0 -0.353724 -1.452616 -0.088648 8 6 0 -0.224133 1.678979 -0.098665 9 1 0 2.215971 2.504111 0.013814 10 1 0 4.310096 1.187461 0.095776 11 1 0 4.201591 -1.306754 0.095756 12 1 0 2.009284 -2.440133 0.016938 13 1 0 -0.717692 -1.835765 -1.028197 14 1 0 -0.693866 1.962617 -1.017510 15 1 0 -0.527842 2.192730 0.792166 16 1 0 -0.565145 -2.041806 0.791730 17 16 0 -2.340524 -0.160668 0.116073 18 8 0 -3.012897 -0.226554 -1.132844 19 8 0 -2.873035 -0.252601 1.427779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421891 0.000000 3 C 2.442125 1.416422 0.000000 4 C 2.837743 2.454148 1.388864 0.000000 5 C 2.458551 2.827831 2.408045 1.400291 0.000000 6 C 1.417488 2.433122 2.766947 2.410171 1.389099 7 C 1.444936 2.571112 3.820490 4.274534 3.716219 8 C 2.537549 1.431380 2.410668 3.712028 4.253888 9 H 3.424827 2.161022 1.090716 2.146690 3.395974 10 H 3.926176 3.437503 2.154295 1.088484 2.163835 11 H 3.440551 3.916455 3.397258 2.163267 1.088689 12 H 2.162341 3.418880 3.857858 3.395735 2.143955 13 H 2.189153 3.232451 4.469625 4.903166 4.296854 14 H 3.154395 2.193983 3.091196 4.374609 4.918284 15 H 3.246309 2.175446 2.914277 4.224040 4.853777 16 H 2.164273 3.303319 4.475986 4.822476 4.137698 17 S 3.212215 3.381862 4.778319 5.750234 5.654633 18 O 4.011362 4.181157 5.554850 6.534532 6.429843 19 O 4.011940 4.189422 5.496879 6.437288 6.326604 6 7 8 9 10 6 C 0.000000 7 C 2.407915 0.000000 8 C 3.789191 3.134291 0.000000 9 H 3.857658 4.719059 2.578295 0.000000 10 H 3.399128 5.362391 4.564935 2.475004 0.000000 11 H 2.153756 4.561378 5.342232 4.297917 2.496575 12 H 1.090935 2.563230 4.687067 4.948563 4.296439 13 H 2.995968 1.077974 3.668931 5.341038 5.973430 14 H 4.422630 3.555601 1.070223 3.134326 5.184584 15 H 4.450368 3.754291 1.072268 2.869025 4.990107 16 H 2.815441 1.080236 3.841007 5.385640 5.889015 17 S 4.549900 2.378742 2.812387 5.279503 6.785913 18 O 5.310637 3.108822 3.532391 6.009361 7.558781 19 O 5.238981 3.175927 3.616312 5.957914 7.446166 11 12 13 14 15 11 H 0.000000 12 H 2.469204 0.000000 13 H 5.073703 2.982275 0.000000 14 H 5.991131 5.268900 3.798471 0.000000 15 H 5.924434 5.338671 4.424764 1.831787 0.000000 16 H 4.873033 2.717839 1.837895 4.396057 4.234700 17 S 6.641776 4.911885 2.597862 2.916304 3.046539 18 O 7.397643 5.607516 2.805080 3.191187 3.966623 19 O 7.275703 5.532884 3.630940 3.954163 3.447256 16 17 18 19 16 H 0.000000 17 S 2.673418 0.000000 18 O 3.604249 1.419936 0.000000 19 O 2.988674 1.418659 2.564572 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 0.825566 -0.631450 -0.094818 2 6 0 0.971010 0.782820 -0.073402 3 6 0 2.272719 1.331844 0.028464 4 6 0 3.407460 0.532796 0.081650 5 6 0 3.268608 -0.860406 0.058805 6 6 0 1.999955 -1.421272 -0.015666 7 6 0 -0.404080 -1.388386 -0.148284 8 6 0 -0.100803 1.730930 -0.107340 9 1 0 2.379529 2.417107 0.049879 10 1 0 4.396033 0.984793 0.138384 11 1 0 4.149312 -1.499227 0.097708 12 1 0 1.898802 -2.507443 -0.027479 13 1 0 -0.775671 -1.736548 -1.098406 14 1 0 -0.541277 2.054025 -1.027650 15 1 0 -0.387873 2.247391 0.787432 16 1 0 -0.660065 -1.978013 0.719887 17 16 0 -2.318784 0.008994 0.050843 18 8 0 -2.976378 -0.000621 -1.207606 19 8 0 -2.873730 -0.072785 1.353894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3202733 0.5327018 0.4800617 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 326.3936010022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005744 -0.000699 0.005511 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.821205894167E-01 A.U. after 21 cycles NFock= 20 Conv=0.45D-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 -0.002900987 -0.005077590 -0.003350890 2 6 -0.002107798 0.003675978 -0.002542094 3 6 0.004166759 -0.000127748 0.004341094 4 6 -0.001772492 0.003189530 0.000021659 5 6 -0.002009546 -0.002911729 0.000085080 6 6 0.003800500 -0.000154989 0.004139018 7 6 -0.036542149 0.027154335 0.003890415 8 6 -0.029699035 -0.028005329 0.003077026 9 1 -0.000020651 -0.000001410 -0.000134707 10 1 0.000046815 -0.000016885 -0.000314878 11 1 0.000066207 -0.000006471 -0.000350272 12 1 -0.000029394 -0.000002486 -0.000175565 13 1 0.000735176 0.000809684 -0.000784809 14 1 -0.001447430 -0.002010386 -0.001234553 15 1 0.003714139 0.005545113 -0.000470357 16 1 0.003389788 -0.004476449 -0.001642959 17 16 0.062337870 0.003889022 -0.005013876 18 8 -0.001227216 -0.000570042 0.000189213 19 8 -0.000500555 -0.000902148 0.000271457 ------------------------------------------------------------------- Cartesian Forces: Max 0.062337870 RMS 0.011806295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037973555 RMS 0.005122466 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 --- -0.05477 -0.00859 -0.00052 0.00416 0.00884 Eigenvalues --- 0.01062 0.01143 0.01240 0.01746 0.02188 Eigenvalues --- 0.02206 0.02645 0.02693 0.02785 0.02948 Eigenvalues --- 0.03392 0.03424 0.03548 0.04168 0.04459 Eigenvalues --- 0.04965 0.05016 0.05155 0.06166 0.08670 Eigenvalues --- 0.10732 0.10906 0.11269 0.11273 0.13037 Eigenvalues --- 0.15040 0.15297 0.16479 0.22908 0.25710 Eigenvalues --- 0.25777 0.26210 0.26497 0.27048 0.27158 Eigenvalues --- 0.27770 0.28123 0.39135 0.40089 0.47249 Eigenvalues --- 0.50032 0.51309 0.52560 0.53443 0.54328 Eigenvalues --- 0.68198 Eigenvectors required to have negative eigenvalues: R18 R15 A31 D22 D19 1 -0.66268 -0.60063 0.17166 -0.16668 -0.15421 A29 D12 D9 A23 A24 1 0.13375 0.12928 0.11701 0.11369 0.07783 RFO step: Lambda0=2.671366410D-02 Lambda=-2.62172580D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.06497290 RMS(Int)= 0.00410857 Iteration 2 RMS(Cart)= 0.00423544 RMS(Int)= 0.00077435 Iteration 3 RMS(Cart)= 0.00002816 RMS(Int)= 0.00077383 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68698 0.00039 0.00000 0.00358 0.00351 2.69049 R2 2.67866 0.00209 0.00000 0.01906 0.01906 2.69772 R3 2.73053 -0.00356 0.00000 -0.02223 -0.02182 2.70871 R4 2.67665 0.00239 0.00000 0.01880 0.01875 2.69540 R5 2.70492 -0.00218 0.00000 -0.02534 -0.02578 2.67914 R6 2.62457 -0.00186 0.00000 -0.01705 -0.01704 2.60754 R7 2.06115 0.00000 0.00000 0.00020 0.00020 2.06136 R8 2.64617 0.00270 0.00000 0.01677 0.01683 2.66299 R9 2.05694 0.00002 0.00000 0.00022 0.00022 2.05716 R10 2.62502 -0.00170 0.00000 -0.01644 -0.01640 2.60862 R11 2.05732 0.00005 0.00000 0.00058 0.00058 2.05791 R12 2.06157 0.00000 0.00000 0.00047 0.00047 2.06204 R13 2.03708 0.00015 0.00000 -0.00015 -0.00015 2.03692 R14 2.04135 0.00044 0.00000 0.00474 0.00474 2.04609 R15 4.49517 -0.03797 0.00000 -0.02515 -0.02466 4.47052 R16 2.02243 0.00116 0.00000 0.00225 0.00225 2.02468 R17 2.02629 0.00121 0.00000 0.00523 0.00523 2.03152 R18 5.31464 -0.03439 0.00000 0.22224 0.22186 5.53650 R19 2.68329 0.00044 0.00000 0.00054 0.00054 2.68383 R20 2.68088 0.00050 0.00000 -0.00154 -0.00154 2.67933 A1 2.05853 0.00010 0.00000 -0.00682 -0.00695 2.05158 A2 2.22516 -0.00289 0.00000 0.00395 0.00362 2.22878 A3 1.99899 0.00278 0.00000 0.00192 0.00190 2.00089 A4 2.07216 0.00015 0.00000 -0.00055 -0.00037 2.07179 A5 2.19183 -0.00308 0.00000 -0.00731 -0.00859 2.18323 A6 2.01874 0.00291 0.00000 0.00701 0.00771 2.02645 A7 2.13012 -0.00062 0.00000 0.00143 0.00121 2.13133 A8 2.06813 0.00028 0.00000 -0.00776 -0.00770 2.06043 A9 2.08482 0.00034 0.00000 0.00610 0.00615 2.09097 A10 2.08377 0.00043 0.00000 0.00007 0.00002 2.08379 A11 2.10032 -0.00019 0.00000 0.00600 0.00602 2.10634 A12 2.09909 -0.00025 0.00000 -0.00608 -0.00605 2.09304 A13 2.08651 0.00051 0.00000 0.00161 0.00158 2.08809 A14 2.09788 -0.00028 0.00000 -0.00662 -0.00661 2.09126 A15 2.09880 -0.00023 0.00000 0.00501 0.00502 2.10382 A16 2.13493 -0.00058 0.00000 0.00358 0.00347 2.13840 A17 2.06842 0.00025 0.00000 -0.00842 -0.00843 2.05999 A18 2.07975 0.00033 0.00000 0.00463 0.00463 2.08438 A19 2.08881 -0.00034 0.00000 0.02226 0.02336 2.11218 A20 2.04639 -0.00135 0.00000 -0.01956 -0.02040 2.02599 A21 1.95429 0.00002 0.00000 0.05044 0.05029 2.00458 A22 2.03799 0.00000 0.00000 -0.00146 -0.00160 2.03640 A23 1.55684 0.00089 0.00000 -0.06714 -0.06642 1.49042 A24 1.63346 0.00268 0.00000 0.01240 0.01192 1.64538 A25 2.12768 0.00032 0.00000 0.02565 0.02080 2.14848 A26 2.09407 -0.00090 0.00000 -0.00702 -0.00715 2.08692 A27 1.75550 -0.00116 0.00000 -0.01417 -0.01454 1.74096 A28 2.05103 0.00027 0.00000 -0.00500 -0.00448 2.04654 A29 1.47929 -0.00031 0.00000 -0.12237 -0.12181 1.35748 A30 1.60763 0.00362 0.00000 0.04898 0.05000 1.65764 A31 1.28717 0.00691 0.00000 -0.04431 -0.04504 1.24213 A32 1.86984 -0.00180 0.00000 -0.04042 -0.04077 1.82906 A33 1.93681 -0.00115 0.00000 0.01980 0.02014 1.95695 A34 1.89603 -0.00143 0.00000 -0.03221 -0.03390 1.86213 A35 1.97736 -0.00013 0.00000 0.05237 0.05244 2.02980 A36 2.25557 0.00040 0.00000 0.01311 0.01290 2.26847 D1 -0.00256 0.00009 0.00000 0.00172 0.00129 -0.00127 D2 -3.11027 0.00058 0.00000 0.03370 0.03272 -3.07755 D3 3.10285 -0.00042 0.00000 -0.03258 -0.03335 3.06951 D4 -0.00485 0.00007 0.00000 -0.00060 -0.00192 -0.00677 D5 -0.01860 -0.00044 0.00000 -0.02101 -0.02071 -0.03931 D6 3.13757 -0.00007 0.00000 -0.00401 -0.00397 3.13360 D7 -3.12865 0.00012 0.00000 0.00883 0.00937 -3.11927 D8 0.02752 0.00049 0.00000 0.02584 0.02611 0.05364 D9 1.67019 0.00001 0.00000 -0.10630 -0.10617 1.56402 D10 -1.97337 -0.00358 0.00000 -0.10439 -0.10418 -2.07755 D11 -0.11487 -0.00096 0.00000 -0.06682 -0.06810 -0.18297 D12 -1.50653 -0.00053 0.00000 -0.13976 -0.14011 -1.64665 D13 1.13309 -0.00411 0.00000 -0.13785 -0.13812 0.99497 D14 2.99159 -0.00150 0.00000 -0.10029 -0.10204 2.88955 D15 0.02214 0.00031 0.00000 0.01861 0.01887 0.04101 D16 -3.13604 0.00004 0.00000 0.00269 0.00282 -3.13322 D17 3.13316 -0.00024 0.00000 -0.01051 -0.01006 3.12310 D18 -0.02502 -0.00052 0.00000 -0.02642 -0.02612 -0.05114 D19 -1.48041 0.00151 0.00000 0.19722 0.19780 -1.28261 D20 1.81962 0.00382 0.00000 0.09478 0.09447 1.91409 D21 0.09721 0.00048 0.00000 0.04725 0.04607 0.14328 D22 1.69415 0.00203 0.00000 0.22846 0.22863 1.92278 D23 -1.28900 0.00434 0.00000 0.12602 0.12529 -1.16371 D24 -3.01142 0.00100 0.00000 0.07849 0.07690 -2.93452 D25 -0.02062 -0.00038 0.00000 -0.01999 -0.01999 -0.04061 D26 3.11865 -0.00040 0.00000 -0.02248 -0.02259 3.09606 D27 3.13771 -0.00010 0.00000 -0.00380 -0.00353 3.13418 D28 -0.00620 -0.00013 0.00000 -0.00628 -0.00613 -0.01233 D29 -0.00076 0.00003 0.00000 0.00060 0.00046 -0.00031 D30 3.13929 -0.00005 0.00000 -0.00284 -0.00286 3.13643 D31 -3.14004 0.00006 0.00000 0.00307 0.00303 -3.13701 D32 0.00001 -0.00002 0.00000 -0.00037 -0.00029 -0.00028 D33 0.02055 0.00038 0.00000 0.02017 0.02023 0.04078 D34 -3.13571 0.00001 0.00000 0.00296 0.00316 -3.13255 D35 -3.11950 0.00046 0.00000 0.02362 0.02358 -3.09592 D36 0.00743 0.00009 0.00000 0.00641 0.00651 0.01394 D37 0.10832 0.00130 0.00000 0.05817 0.05801 0.16633 D38 1.94051 0.00184 0.00000 0.02191 0.02233 1.96283 D39 -1.79816 -0.00086 0.00000 0.01829 0.01827 -1.77990 D40 -2.01915 0.00125 0.00000 0.05309 0.05319 -1.96596 D41 -0.18696 0.00179 0.00000 0.01684 0.01751 -0.16945 D42 2.35755 -0.00091 0.00000 0.01321 0.01345 2.37100 D43 2.22598 0.00116 0.00000 0.05860 0.05855 2.28453 D44 -2.22502 0.00169 0.00000 0.02235 0.02287 -2.20215 D45 0.31950 -0.00101 0.00000 0.01872 0.01880 0.33830 D46 -0.10566 -0.00118 0.00000 -0.05405 -0.05322 -0.15888 D47 -1.90397 -0.00148 0.00000 -0.00524 -0.00615 -1.91011 D48 1.74932 0.00008 0.00000 -0.05763 -0.05847 1.69084 D49 2.01527 -0.00091 0.00000 -0.04799 -0.04509 1.97018 D50 0.21696 -0.00122 0.00000 0.00082 0.00199 0.21895 D51 -2.41294 0.00035 0.00000 -0.05156 -0.05034 -2.46328 D52 -2.21816 -0.00095 0.00000 -0.05639 -0.05556 -2.27372 D53 2.26672 -0.00125 0.00000 -0.00758 -0.00848 2.25823 D54 -0.36318 0.00032 0.00000 -0.05997 -0.06081 -0.42399 Item Value Threshold Converged? Maximum Force 0.037974 0.000450 NO RMS Force 0.005122 0.000300 NO Maximum Displacement 0.229073 0.001800 NO RMS Displacement 0.066997 0.001200 NO Predicted change in Energy=-1.402849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827203 -0.601365 -0.107364 2 6 0 0.917126 0.819535 -0.110495 3 6 0 2.202389 1.424921 0.016255 4 6 0 3.360406 0.678590 0.093528 5 6 0 3.277685 -0.728173 0.096313 6 6 0 2.042234 -1.339515 0.022247 7 6 0 -0.359508 -1.404637 -0.140153 8 6 0 -0.188343 1.706034 -0.155645 9 1 0 2.258168 2.514309 0.020605 10 1 0 4.332555 1.165489 0.147446 11 1 0 4.187487 -1.324038 0.152190 12 1 0 1.981663 -2.428963 0.033236 13 1 0 -0.794792 -1.714545 -1.076283 14 1 0 -0.772012 1.868888 -1.039239 15 1 0 -0.438057 2.287380 0.713480 16 1 0 -0.515121 -2.058796 0.708488 17 16 0 -2.376700 -0.212088 0.184307 18 8 0 -3.048822 -0.289678 -1.064398 19 8 0 -2.880607 -0.363348 1.500921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423746 0.000000 3 C 2.451990 1.426345 0.000000 4 C 2.845305 2.455832 1.379849 0.000000 5 C 2.462200 2.830267 2.408004 1.409195 0.000000 6 C 1.427573 2.438234 2.769078 2.411516 1.380422 7 C 1.433389 2.564686 3.820233 4.269919 3.707114 8 C 2.521459 1.417738 2.413333 3.702884 4.242900 9 H 3.430956 2.165142 1.090824 2.142455 3.399829 10 H 3.933725 3.442582 2.149912 1.088601 2.168253 11 H 3.446902 3.919077 3.393503 2.167492 1.088998 12 H 2.166255 3.421496 3.860237 3.400214 2.139238 13 H 2.192907 3.207019 4.475822 4.935709 4.351205 14 H 3.086751 2.194742 3.187199 4.447117 4.943102 15 H 3.258760 2.161024 2.863899 4.171435 4.825059 16 H 2.142791 3.317657 4.472173 4.784471 4.065796 17 S 3.240617 3.464165 4.865809 5.806542 5.678570 18 O 4.004576 4.227177 5.628755 6.584568 6.447032 19 O 4.048591 4.291695 5.589185 6.482024 6.326973 6 7 8 9 10 6 C 0.000000 7 C 2.408107 0.000000 8 C 3.779218 3.115415 0.000000 9 H 3.859870 4.715529 2.582593 0.000000 10 H 3.396512 5.357585 4.563175 2.477596 0.000000 11 H 2.149241 4.557096 5.331415 4.297964 2.493755 12 H 1.091186 2.561326 4.673629 4.951016 4.296490 13 H 3.065311 1.077893 3.593844 5.329815 6.006813 14 H 4.397793 3.419720 1.071414 3.274420 5.287683 15 H 4.447923 3.790231 1.075034 2.793063 4.933333 16 H 2.743785 1.082742 3.876526 5.392365 5.848995 17 S 4.563368 2.365695 2.929789 5.379780 6.849319 18 O 5.310537 3.054468 3.604308 6.099485 7.620420 19 O 5.231993 3.183292 3.778206 6.072829 7.496596 11 12 13 14 15 11 H 0.000000 12 H 2.469953 0.000000 13 H 5.146333 3.074107 0.000000 14 H 6.017550 5.215789 3.583697 0.000000 15 H 5.895171 5.344312 4.398399 1.832671 0.000000 16 H 4.792062 2.612837 1.839057 4.306651 4.346862 17 S 6.657778 4.892105 2.519702 2.898714 3.207132 18 O 7.410408 5.575583 2.666653 3.137500 4.076539 19 O 7.259473 5.482932 3.580271 3.985155 3.689508 16 17 18 19 16 H 0.000000 17 S 2.674056 0.000000 18 O 3.562660 1.420223 0.000000 19 O 3.016293 1.417842 2.571884 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 0.818927 -0.601878 -0.159855 2 6 0 1.013914 0.807609 -0.111079 3 6 0 2.337425 1.310542 0.061648 4 6 0 3.435010 0.477508 0.134760 5 6 0 3.248259 -0.918417 0.086276 6 6 0 1.972821 -1.432792 -0.033063 7 6 0 -0.423034 -1.312576 -0.243791 8 6 0 -0.021596 1.775323 -0.146133 9 1 0 2.473647 2.391937 0.105536 10 1 0 4.439151 0.888234 0.224512 11 1 0 4.109983 -1.582205 0.138551 12 1 0 1.831483 -2.514406 -0.061718 13 1 0 -0.859574 -1.557256 -1.198473 14 1 0 -0.572199 2.011133 -1.034479 15 1 0 -0.246440 2.344023 0.738019 16 1 0 -0.645140 -1.981560 0.578073 17 16 0 -2.352927 0.015860 0.083751 18 8 0 -3.001574 0.030987 -1.179602 19 8 0 -2.895231 -0.141682 1.384275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3077197 0.5242761 0.4740236 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 325.7963898431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011024 -0.000399 0.005321 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.807240594610E-01 A.U. after 21 cycles NFock= 20 Conv=0.27D-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 -0.012502400 -0.011015588 -0.007851302 2 6 -0.013315547 0.011324322 -0.006233828 3 6 0.011379924 0.000201813 0.009393036 4 6 -0.004443856 0.009998595 -0.000114828 5 6 -0.005322264 -0.009167695 -0.000011315 6 6 0.010303007 -0.001223030 0.009307224 7 6 -0.014331772 0.018871772 0.003759963 8 6 -0.012127114 -0.023690951 0.003546390 9 1 -0.000122972 0.000118391 -0.000254983 10 1 0.000191934 -0.000080778 -0.000537460 11 1 0.000222471 0.000029495 -0.000636612 12 1 -0.000078832 -0.000106359 -0.000284534 13 1 -0.002033173 0.004604220 -0.000582357 14 1 -0.004594294 -0.006311852 0.001031529 15 1 0.006238645 0.009633005 -0.003801674 16 1 0.003805237 -0.006955139 -0.003801453 17 16 0.037951686 0.005371947 -0.003409883 18 8 -0.001338081 -0.000371044 -0.000274251 19 8 0.000117402 -0.001231125 0.000756338 ------------------------------------------------------------------- Cartesian Forces: Max 0.037951686 RMS 0.008807387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021710727 RMS 0.004068790 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 --- -0.06709 -0.01160 0.00369 0.00423 0.00890 Eigenvalues --- 0.01062 0.01143 0.01240 0.01744 0.02181 Eigenvalues --- 0.02200 0.02644 0.02683 0.02781 0.02948 Eigenvalues --- 0.03376 0.03447 0.03542 0.04147 0.04424 Eigenvalues --- 0.04878 0.04982 0.05119 0.06158 0.08658 Eigenvalues --- 0.10586 0.10906 0.11256 0.11266 0.12882 Eigenvalues --- 0.15034 0.15290 0.16437 0.22801 0.25709 Eigenvalues --- 0.25776 0.26207 0.26488 0.27030 0.27152 Eigenvalues --- 0.27769 0.28122 0.38794 0.39932 0.47179 Eigenvalues --- 0.50032 0.51305 0.52512 0.53412 0.54318 Eigenvalues --- 0.68158 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 D12 1 -0.61328 -0.58140 -0.21570 -0.19563 0.16736 A31 A29 D9 A23 D54 1 0.15884 0.15630 0.14619 0.12266 0.07566 RFO step: Lambda0=4.500889116D-03 Lambda=-3.74236496D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.07906744 RMS(Int)= 0.00766620 Iteration 2 RMS(Cart)= 0.00761719 RMS(Int)= 0.00095308 Iteration 3 RMS(Cart)= 0.00009820 RMS(Int)= 0.00094831 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00094831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69049 0.00642 0.00000 0.00780 0.00748 2.69797 R2 2.69772 0.00682 0.00000 0.04608 0.04603 2.74375 R3 2.70871 -0.00971 0.00000 -0.04828 -0.04842 2.66029 R4 2.69540 0.00756 0.00000 0.04982 0.04978 2.74518 R5 2.67914 -0.00960 0.00000 -0.04399 -0.04411 2.63502 R6 2.60754 -0.00506 0.00000 -0.04184 -0.04179 2.56574 R7 2.06136 0.00011 0.00000 0.00033 0.00033 2.06169 R8 2.66299 0.00803 0.00000 0.04628 0.04638 2.70937 R9 2.05716 0.00011 0.00000 0.00069 0.00069 2.05785 R10 2.60862 -0.00464 0.00000 -0.04038 -0.04033 2.56829 R11 2.05791 0.00014 0.00000 0.00091 0.00091 2.05882 R12 2.06204 0.00011 0.00000 0.00037 0.00037 2.06241 R13 2.03692 0.00000 0.00000 0.00151 0.00151 2.03843 R14 2.04609 0.00068 0.00000 0.00834 0.00834 2.05443 R15 4.47052 -0.02164 0.00000 -0.06116 -0.06105 4.40946 R16 2.02468 0.00069 0.00000 0.00967 0.00967 2.03435 R17 2.03152 0.00069 0.00000 0.01196 0.01196 2.04348 R18 5.53650 -0.02171 0.00000 -0.11944 -0.11929 5.41721 R19 2.68383 0.00089 0.00000 0.00463 0.00463 2.68847 R20 2.67933 0.00079 0.00000 0.00129 0.00129 2.68063 A1 2.05158 -0.00070 0.00000 -0.00457 -0.00452 2.04706 A2 2.22878 -0.00149 0.00000 -0.01181 -0.01323 2.21554 A3 2.00089 0.00212 0.00000 0.01393 0.01452 2.01541 A4 2.07179 -0.00098 0.00000 -0.00707 -0.00698 2.06482 A5 2.18323 -0.00055 0.00000 -0.00029 -0.00170 2.18153 A6 2.02645 0.00148 0.00000 0.00523 0.00587 2.03232 A7 2.13133 -0.00046 0.00000 0.00112 0.00087 2.13220 A8 2.06043 0.00006 0.00000 -0.01639 -0.01632 2.04411 A9 2.09097 0.00039 0.00000 0.01481 0.01487 2.10584 A10 2.08379 0.00127 0.00000 0.00411 0.00404 2.08783 A11 2.10634 -0.00049 0.00000 0.01290 0.01294 2.11928 A12 2.09304 -0.00078 0.00000 -0.01701 -0.01698 2.07606 A13 2.08809 0.00135 0.00000 0.00452 0.00444 2.09253 A14 2.09126 -0.00081 0.00000 -0.01683 -0.01680 2.07446 A15 2.10382 -0.00055 0.00000 0.01230 0.01234 2.11616 A16 2.13840 -0.00053 0.00000 0.00025 -0.00003 2.13837 A17 2.05999 0.00015 0.00000 -0.01577 -0.01573 2.04426 A18 2.08438 0.00036 0.00000 0.01493 0.01497 2.09935 A19 2.11218 0.00040 0.00000 0.03204 0.03116 2.14334 A20 2.02599 -0.00109 0.00000 -0.01738 -0.01733 2.00866 A21 2.00458 -0.00107 0.00000 -0.01563 -0.01643 1.98815 A22 2.03640 -0.00022 0.00000 -0.01058 -0.00949 2.02691 A23 1.49042 -0.00034 0.00000 -0.05614 -0.05545 1.43498 A24 1.64538 0.00341 0.00000 0.06374 0.06442 1.70981 A25 2.14848 0.00059 0.00000 0.02036 0.01763 2.16611 A26 2.08692 -0.00094 0.00000 -0.01657 -0.01905 2.06788 A27 1.74096 -0.00137 0.00000 -0.00483 -0.00524 1.73572 A28 2.04654 0.00026 0.00000 -0.00476 0.00034 2.04688 A29 1.35748 -0.00249 0.00000 -0.11174 -0.11029 1.24719 A30 1.65764 0.00592 0.00000 0.13864 0.13860 1.79624 A31 1.24213 0.00390 0.00000 0.00950 0.00803 1.25016 A32 1.82906 -0.00166 0.00000 -0.04848 -0.04868 1.78038 A33 1.95695 -0.00033 0.00000 0.02681 0.02624 1.98320 A34 1.86213 -0.00165 0.00000 -0.05311 -0.05319 1.80895 A35 2.02980 0.00103 0.00000 0.05680 0.05662 2.08643 A36 2.26847 0.00022 0.00000 0.00431 0.00458 2.27305 D1 -0.00127 0.00034 0.00000 0.00840 0.00839 0.00711 D2 -3.07755 0.00129 0.00000 0.04902 0.04896 -3.02859 D3 3.06951 -0.00070 0.00000 -0.03569 -0.03541 3.03410 D4 -0.00677 0.00025 0.00000 0.00494 0.00516 -0.00161 D5 -0.03931 -0.00088 0.00000 -0.02996 -0.03000 -0.06931 D6 3.13360 -0.00018 0.00000 -0.00814 -0.00839 3.12521 D7 -3.11927 0.00016 0.00000 0.00936 0.00979 -3.10948 D8 0.05364 0.00086 0.00000 0.03118 0.03140 0.08503 D9 1.56402 -0.00308 0.00000 -0.15271 -0.15308 1.41093 D10 -2.07755 -0.00510 0.00000 -0.14771 -0.14725 -2.22480 D11 -0.18297 -0.00213 0.00000 -0.08729 -0.08669 -0.26966 D12 -1.64665 -0.00419 0.00000 -0.19632 -0.19683 -1.84347 D13 0.99497 -0.00621 0.00000 -0.19132 -0.19099 0.80398 D14 2.88955 -0.00324 0.00000 -0.13090 -0.13044 2.75911 D15 0.04101 0.00041 0.00000 0.01804 0.01803 0.05905 D16 -3.13322 -0.00001 0.00000 0.00191 0.00204 -3.13119 D17 3.12310 -0.00053 0.00000 -0.01913 -0.01931 3.10379 D18 -0.05114 -0.00095 0.00000 -0.03526 -0.03531 -0.08644 D19 -1.28261 0.00499 0.00000 0.19596 0.19623 -1.08638 D20 1.91409 0.00709 0.00000 0.21746 0.21641 2.13049 D21 0.14328 0.00119 0.00000 0.06083 0.06087 0.20415 D22 1.92278 0.00600 0.00000 0.23605 0.23655 2.15933 D23 -1.16371 0.00811 0.00000 0.25754 0.25672 -0.90699 D24 -2.93452 0.00220 0.00000 0.10091 0.10119 -2.83333 D25 -0.04061 -0.00068 0.00000 -0.02399 -0.02411 -0.06472 D26 3.09606 -0.00068 0.00000 -0.02507 -0.02516 3.07090 D27 3.13418 -0.00025 0.00000 -0.00701 -0.00698 3.12720 D28 -0.01233 -0.00025 0.00000 -0.00809 -0.00803 -0.02037 D29 -0.00031 0.00010 0.00000 0.00230 0.00228 0.00198 D30 3.13643 -0.00006 0.00000 -0.00179 -0.00171 3.13472 D31 -3.13701 0.00009 0.00000 0.00329 0.00322 -3.13379 D32 -0.00028 -0.00006 0.00000 -0.00080 -0.00077 -0.00105 D33 0.04078 0.00072 0.00000 0.02519 0.02535 0.06613 D34 -3.13255 0.00001 0.00000 0.00254 0.00254 -3.13001 D35 -3.09592 0.00087 0.00000 0.02939 0.02952 -3.06639 D36 0.01394 0.00016 0.00000 0.00674 0.00671 0.02065 D37 0.16633 0.00210 0.00000 0.07787 0.07831 0.24463 D38 1.96283 0.00157 0.00000 0.03669 0.03714 1.99998 D39 -1.77990 -0.00027 0.00000 0.01811 0.01828 -1.76162 D40 -1.96596 0.00203 0.00000 0.07295 0.07227 -1.89369 D41 -0.16945 0.00149 0.00000 0.03177 0.03110 -0.13835 D42 2.37100 -0.00035 0.00000 0.01318 0.01224 2.38324 D43 2.28453 0.00245 0.00000 0.08937 0.08994 2.37447 D44 -2.20215 0.00191 0.00000 0.04819 0.04878 -2.15338 D45 0.33830 0.00007 0.00000 0.02960 0.02992 0.36822 D46 -0.15888 -0.00188 0.00000 -0.07157 -0.07196 -0.23085 D47 -1.91011 -0.00152 0.00000 -0.03683 -0.03702 -1.94713 D48 1.69084 -0.00085 0.00000 -0.04929 -0.04911 1.64174 D49 1.97018 -0.00124 0.00000 -0.05750 -0.05529 1.91488 D50 0.21895 -0.00087 0.00000 -0.02275 -0.02035 0.19860 D51 -2.46328 -0.00021 0.00000 -0.03521 -0.03244 -2.49572 D52 -2.27372 -0.00213 0.00000 -0.08857 -0.09141 -2.36514 D53 2.25823 -0.00176 0.00000 -0.05383 -0.05647 2.20177 D54 -0.42399 -0.00109 0.00000 -0.06628 -0.06856 -0.49255 Item Value Threshold Converged? Maximum Force 0.021711 0.000450 NO RMS Force 0.004069 0.000300 NO Maximum Displacement 0.268075 0.001800 NO RMS Displacement 0.083129 0.001200 NO Predicted change in Energy=-2.300889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810193 -0.610788 -0.164215 2 6 0 0.894276 0.814436 -0.164211 3 6 0 2.197050 1.427591 0.028443 4 6 0 3.332874 0.692011 0.139195 5 6 0 3.252350 -0.739449 0.145849 6 6 0 2.042992 -1.350334 0.039217 7 6 0 -0.361771 -1.389179 -0.213382 8 6 0 -0.197801 1.679898 -0.215957 9 1 0 2.237503 2.517822 0.035038 10 1 0 4.310418 1.165328 0.218124 11 1 0 4.172122 -1.317467 0.228778 12 1 0 1.973261 -2.439379 0.054454 13 1 0 -0.888953 -1.594355 -1.131837 14 1 0 -0.892341 1.727029 -1.037124 15 1 0 -0.325138 2.397778 0.582657 16 1 0 -0.448772 -2.141146 0.566929 17 16 0 -2.309509 -0.197567 0.267325 18 8 0 -3.002566 -0.250029 -0.974015 19 8 0 -2.783233 -0.392200 1.590171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427702 0.000000 3 C 2.472949 1.452685 0.000000 4 C 2.855392 2.460447 1.357733 0.000000 5 C 2.465121 2.840986 2.413193 1.433738 0.000000 6 C 1.451932 2.459097 2.782215 2.417636 1.359080 7 C 1.407767 2.536925 3.813166 4.255122 3.689589 8 C 2.503192 1.394394 2.420476 3.683438 4.229383 9 H 3.444577 2.178412 1.091001 2.131729 3.413503 10 H 3.943646 3.455333 2.138009 1.088968 2.180116 11 H 3.457804 3.929850 3.387681 2.179533 1.089478 12 H 2.178139 3.435016 3.873527 3.414869 2.129362 13 H 2.188788 3.149362 4.472339 4.966570 4.417435 14 H 3.020923 2.187876 3.281681 4.506376 4.966024 15 H 3.301252 2.133484 2.758595 4.060461 4.778222 16 H 2.112240 3.327733 4.475067 4.744531 3.979995 17 S 3.176400 3.387420 4.796590 5.713515 5.589514 18 O 3.914467 4.119982 5.554758 6.501113 6.373194 19 O 4.004792 4.249458 5.527554 6.378683 6.215698 6 7 8 9 10 6 C 0.000000 7 C 2.418305 0.000000 8 C 3.777377 3.073455 0.000000 9 H 3.873046 4.699211 2.587628 0.000000 10 H 3.391428 5.342383 4.558206 2.481881 0.000000 11 H 2.137804 4.555967 5.317726 4.299968 2.486667 12 H 1.091381 2.574302 4.664234 4.964276 4.299187 13 H 3.166577 1.078693 3.469476 5.295878 6.039180 14 H 4.386895 3.266620 1.076532 3.401588 5.381435 15 H 4.466734 3.869892 1.081365 2.623246 4.810425 16 H 2.666974 1.087157 3.908488 5.404161 5.805542 17 S 4.508345 2.333388 2.866662 5.301189 6.758945 18 O 5.262601 2.974899 3.487976 6.011448 7.543485 19 O 5.159062 3.179661 3.773612 6.007865 7.391095 11 12 13 14 15 11 H 0.000000 12 H 2.474685 0.000000 13 H 5.248087 3.211482 0.000000 14 H 6.043198 5.173216 3.322736 0.000000 15 H 5.844110 5.381424 4.381154 1.842638 0.000000 16 H 4.705895 2.493555 1.838082 4.211000 4.540635 17 S 6.577781 4.838714 2.434472 2.722870 3.282222 18 O 7.352706 5.532617 2.509877 2.892368 4.074645 19 O 7.147480 5.401259 3.527436 3.869016 3.852440 16 17 18 19 16 H 0.000000 17 S 2.707325 0.000000 18 O 3.531671 1.422675 0.000000 19 O 3.091205 1.418526 2.577473 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 0.788917 -0.602608 -0.243202 2 6 0 0.976270 0.810587 -0.165041 3 6 0 2.313733 1.314820 0.094260 4 6 0 3.389260 0.492372 0.195540 5 6 0 3.204801 -0.927639 0.123786 6 6 0 1.958034 -1.440941 -0.047064 7 6 0 -0.434475 -1.288448 -0.364630 8 6 0 -0.047992 1.756127 -0.199346 9 1 0 2.433057 2.397282 0.160002 10 1 0 4.395775 0.887266 0.325299 11 1 0 4.077232 -1.575729 0.199996 12 1 0 1.808949 -2.521169 -0.091720 13 1 0 -0.947206 -1.406685 -1.306280 14 1 0 -0.712171 1.896595 -1.034845 15 1 0 -0.146891 2.439632 0.632754 16 1 0 -0.599383 -2.070866 0.371942 17 16 0 -2.304126 0.018072 0.127417 18 8 0 -2.961379 0.080758 -1.132779 19 8 0 -2.830448 -0.208394 1.425075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2844919 0.5386171 0.4870097 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 327.1115025468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009948 -0.001592 -0.000532 Ang= -1.16 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) = 0.599455812085E-01 A.U. after 19 cycles NFock= 18 Conv=0.23D-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 -0.009834718 -0.015587439 -0.007526170 2 6 -0.011738707 0.018674612 -0.006609768 3 6 0.001878448 0.002413755 0.009188209 4 6 0.001400588 0.002987872 0.000324585 5 6 0.001019959 -0.003197815 0.000133613 6 6 0.001337746 -0.002429220 0.009495236 7 6 0.000041906 0.008624080 0.003060623 8 6 -0.002342054 -0.017399848 0.003158342 9 1 -0.000368097 0.000147661 -0.000232680 10 1 0.000366191 -0.000401557 -0.000207977 11 1 0.000384389 0.000361484 -0.000290134 12 1 -0.000315688 -0.000122651 -0.000098344 13 1 -0.003374814 0.005840588 -0.000232085 14 1 -0.004800771 -0.006948880 0.005116116 15 1 0.004557931 0.009629864 -0.008805035 16 1 0.002012555 -0.008147427 -0.006455057 17 16 0.021239481 0.006278583 -0.000498059 18 8 -0.002007698 0.000432792 0.000178376 19 8 0.000543355 -0.001156455 0.000300211 ------------------------------------------------------------------- Cartesian Forces: Max 0.021239481 RMS 0.006604652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013670300 RMS 0.003422547 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 --- -0.06876 -0.00470 0.00418 0.00864 0.00890 Eigenvalues --- 0.01089 0.01154 0.01243 0.01744 0.02175 Eigenvalues --- 0.02199 0.02643 0.02675 0.02778 0.02954 Eigenvalues --- 0.03371 0.03472 0.03553 0.04149 0.04411 Eigenvalues --- 0.04857 0.05008 0.05111 0.06178 0.08651 Eigenvalues --- 0.10503 0.10905 0.11225 0.11265 0.12602 Eigenvalues --- 0.15021 0.15297 0.16347 0.23064 0.25709 Eigenvalues --- 0.25774 0.26202 0.26488 0.27038 0.27155 Eigenvalues --- 0.27768 0.28121 0.39057 0.39693 0.47139 Eigenvalues --- 0.50032 0.51306 0.52426 0.53414 0.54297 Eigenvalues --- 0.68320 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 D12 1 -0.59345 -0.57763 -0.22842 -0.20696 0.17893 A31 A29 D9 A23 D23 1 0.15810 0.15787 0.15687 0.11983 -0.08558 RFO step: Lambda0=1.375483264D-04 Lambda=-3.06265377D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.06760707 RMS(Int)= 0.00552260 Iteration 2 RMS(Cart)= 0.00721262 RMS(Int)= 0.00061265 Iteration 3 RMS(Cart)= 0.00001541 RMS(Int)= 0.00061253 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69797 0.01267 0.00000 0.03484 0.03445 2.73242 R2 2.74375 0.00398 0.00000 0.00930 0.00927 2.75302 R3 2.66029 -0.00809 0.00000 -0.03191 -0.03206 2.62824 R4 2.74518 0.00421 0.00000 0.01211 0.01205 2.75722 R5 2.63502 -0.01071 0.00000 -0.02926 -0.02944 2.60558 R6 2.56574 0.00234 0.00000 -0.00035 -0.00034 2.56541 R7 2.06169 0.00013 0.00000 0.00003 0.00003 2.06172 R8 2.70937 0.00453 0.00000 0.01030 0.01040 2.71977 R9 2.05785 0.00014 0.00000 0.00000 0.00000 2.05785 R10 2.56829 0.00220 0.00000 -0.00052 -0.00044 2.56785 R11 2.05882 0.00011 0.00000 -0.00009 -0.00009 2.05872 R12 2.06241 0.00014 0.00000 -0.00006 -0.00006 2.06235 R13 2.03843 0.00074 0.00000 0.00377 0.00377 2.04220 R14 2.05443 0.00084 0.00000 0.00435 0.00435 2.05878 R15 4.40946 -0.00835 0.00000 -0.00648 -0.00653 4.40294 R16 2.03435 -0.00111 0.00000 0.00274 0.00274 2.03709 R17 2.04348 -0.00065 0.00000 0.00602 0.00602 2.04951 R18 5.41721 -0.01367 0.00000 -0.24664 -0.24627 5.17094 R19 2.68847 0.00081 0.00000 0.00444 0.00444 2.69290 R20 2.68063 0.00026 0.00000 0.00138 0.00138 2.68201 A1 2.04706 -0.00062 0.00000 -0.00110 -0.00110 2.04596 A2 2.21554 -0.00049 0.00000 -0.01432 -0.01526 2.20029 A3 2.01541 0.00102 0.00000 0.01376 0.01458 2.03000 A4 2.06482 -0.00122 0.00000 -0.00850 -0.00825 2.05656 A5 2.18153 0.00102 0.00000 0.00341 0.00249 2.18402 A6 2.03232 0.00010 0.00000 0.00304 0.00342 2.03574 A7 2.13220 -0.00020 0.00000 0.00296 0.00281 2.13501 A8 2.04411 -0.00033 0.00000 -0.00424 -0.00418 2.03994 A9 2.10584 0.00053 0.00000 0.00124 0.00133 2.10717 A10 2.08783 0.00119 0.00000 0.00305 0.00301 2.09084 A11 2.11928 -0.00007 0.00000 0.00218 0.00220 2.12148 A12 2.07606 -0.00112 0.00000 -0.00521 -0.00519 2.07087 A13 2.09253 0.00116 0.00000 0.00223 0.00225 2.09478 A14 2.07446 -0.00109 0.00000 -0.00479 -0.00480 2.06966 A15 2.11616 -0.00007 0.00000 0.00257 0.00256 2.11872 A16 2.13837 -0.00036 0.00000 0.00046 0.00030 2.13867 A17 2.04426 -0.00016 0.00000 -0.00333 -0.00326 2.04100 A18 2.09935 0.00051 0.00000 0.00257 0.00262 2.10197 A19 2.14334 0.00047 0.00000 0.01429 0.01353 2.15687 A20 2.00866 0.00056 0.00000 0.01158 0.01222 2.02088 A21 1.98815 -0.00411 0.00000 -0.06043 -0.06053 1.92762 A22 2.02691 -0.00108 0.00000 -0.01744 -0.01745 2.00945 A23 1.43498 0.00049 0.00000 -0.00828 -0.00900 1.42597 A24 1.70981 0.00377 0.00000 0.05075 0.05225 1.76206 A25 2.16611 0.00096 0.00000 0.01972 0.01923 2.18534 A26 2.06788 -0.00044 0.00000 -0.01163 -0.01360 2.05428 A27 1.73572 -0.00179 0.00000 0.00480 0.00353 1.73925 A28 2.04688 -0.00058 0.00000 -0.01174 -0.01059 2.03629 A29 1.24719 -0.00282 0.00000 -0.04437 -0.04276 1.20444 A30 1.79624 0.00588 0.00000 0.09333 0.09317 1.88941 A31 1.25016 0.00414 0.00000 0.03835 0.03744 1.28761 A32 1.78038 -0.00147 0.00000 -0.02002 -0.01976 1.76062 A33 1.98320 -0.00021 0.00000 0.01291 0.01232 1.99552 A34 1.80895 -0.00215 0.00000 -0.03873 -0.03875 1.77020 A35 2.08643 0.00138 0.00000 0.03212 0.03193 2.11835 A36 2.27305 0.00003 0.00000 -0.00557 -0.00550 2.26755 D1 0.00711 0.00047 0.00000 0.00871 0.00918 0.01630 D2 -3.02859 0.00166 0.00000 0.03255 0.03346 -2.99513 D3 3.03410 -0.00051 0.00000 -0.00856 -0.00777 3.02633 D4 -0.00161 0.00068 0.00000 0.01528 0.01651 0.01490 D5 -0.06931 -0.00077 0.00000 -0.01367 -0.01409 -0.08340 D6 3.12521 -0.00033 0.00000 -0.00727 -0.00746 3.11775 D7 -3.10948 0.00018 0.00000 0.00335 0.00307 -3.10642 D8 0.08503 0.00062 0.00000 0.00976 0.00970 0.09473 D9 1.41093 -0.00498 0.00000 -0.11412 -0.11397 1.29697 D10 -2.22480 -0.00542 0.00000 -0.10048 -0.09993 -2.32473 D11 -0.26966 -0.00299 0.00000 -0.06862 -0.06682 -0.33648 D12 -1.84347 -0.00604 0.00000 -0.13192 -0.13166 -1.97513 D13 0.80398 -0.00648 0.00000 -0.11828 -0.11762 0.68636 D14 2.75911 -0.00405 0.00000 -0.08642 -0.08451 2.67460 D15 0.05905 0.00009 0.00000 0.00124 0.00099 0.06004 D16 -3.13119 0.00003 0.00000 0.00021 0.00020 -3.13099 D17 3.10379 -0.00093 0.00000 -0.02047 -0.02119 3.08259 D18 -0.08644 -0.00099 0.00000 -0.02150 -0.02199 -0.10843 D19 -1.08638 0.00651 0.00000 0.09936 0.09963 -0.98675 D20 2.13049 0.00763 0.00000 0.15906 0.15836 2.28885 D21 0.20415 0.00190 0.00000 0.04848 0.04919 0.25333 D22 2.15933 0.00774 0.00000 0.12343 0.12429 2.28361 D23 -0.90699 0.00887 0.00000 0.18314 0.18302 -0.72397 D24 -2.83333 0.00314 0.00000 0.07255 0.07384 -2.75949 D25 -0.06472 -0.00048 0.00000 -0.00732 -0.00742 -0.07214 D26 3.07090 -0.00031 0.00000 -0.00373 -0.00362 3.06728 D27 3.12720 -0.00039 0.00000 -0.00611 -0.00645 3.12075 D28 -0.02037 -0.00021 0.00000 -0.00251 -0.00265 -0.02302 D29 0.00198 0.00012 0.00000 0.00229 0.00249 0.00447 D30 3.13472 0.00012 0.00000 0.00344 0.00356 3.13829 D31 -3.13379 -0.00005 0.00000 -0.00124 -0.00122 -3.13501 D32 -0.00105 -0.00005 0.00000 -0.00009 -0.00015 -0.00119 D33 0.06613 0.00055 0.00000 0.00845 0.00855 0.07468 D34 -3.13001 0.00008 0.00000 0.00167 0.00151 -3.12850 D35 -3.06639 0.00055 0.00000 0.00731 0.00748 -3.05892 D36 0.02065 0.00008 0.00000 0.00054 0.00045 0.02109 D37 0.24463 0.00276 0.00000 0.06437 0.06516 0.30979 D38 1.99998 0.00155 0.00000 0.03501 0.03539 2.03537 D39 -1.76162 -0.00016 0.00000 0.01844 0.01872 -1.74290 D40 -1.89369 0.00252 0.00000 0.05957 0.05970 -1.83400 D41 -0.13835 0.00132 0.00000 0.03021 0.02993 -0.10842 D42 2.38324 -0.00039 0.00000 0.01364 0.01325 2.39650 D43 2.37447 0.00390 0.00000 0.08228 0.08262 2.45709 D44 -2.15338 0.00269 0.00000 0.05293 0.05285 -2.10052 D45 0.36822 0.00098 0.00000 0.03635 0.03618 0.40440 D46 -0.23085 -0.00271 0.00000 -0.05960 -0.06048 -0.29133 D47 -1.94713 -0.00259 0.00000 -0.05730 -0.05715 -2.00428 D48 1.64174 -0.00117 0.00000 -0.03131 -0.03104 1.61070 D49 1.91488 -0.00112 0.00000 -0.03935 -0.03960 1.87529 D50 0.19860 -0.00100 0.00000 -0.03706 -0.03627 0.16234 D51 -2.49572 0.00042 0.00000 -0.01106 -0.01015 -2.50587 D52 -2.36514 -0.00356 0.00000 -0.08073 -0.08250 -2.44763 D53 2.20177 -0.00344 0.00000 -0.07843 -0.07917 2.12260 D54 -0.49255 -0.00202 0.00000 -0.05243 -0.05306 -0.54561 Item Value Threshold Converged? Maximum Force 0.013670 0.000450 NO RMS Force 0.003423 0.000300 NO Maximum Displacement 0.244235 0.001800 NO RMS Displacement 0.070638 0.001200 NO Predicted change in Energy=-1.643211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801348 -0.644813 -0.201417 2 6 0 0.864629 0.799730 -0.198207 3 6 0 2.162840 1.424217 0.033137 4 6 0 3.302260 0.699663 0.173496 5 6 0 3.238761 -0.738139 0.184060 6 6 0 2.041736 -1.366828 0.048602 7 6 0 -0.355341 -1.413578 -0.274930 8 6 0 -0.225798 1.641901 -0.251581 9 1 0 2.190934 2.514831 0.042486 10 1 0 4.273926 1.180185 0.277496 11 1 0 4.165549 -1.299995 0.294700 12 1 0 1.984303 -2.456495 0.067905 13 1 0 -0.931432 -1.541571 -1.180259 14 1 0 -0.977658 1.637062 -1.024065 15 1 0 -0.274501 2.450015 0.470108 16 1 0 -0.424768 -2.234720 0.437686 17 16 0 -2.214880 -0.145701 0.327729 18 8 0 -2.951934 -0.152887 -0.891857 19 8 0 -2.657018 -0.352877 1.660352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445932 0.000000 3 C 2.487883 1.459060 0.000000 4 C 2.864041 2.467837 1.357555 0.000000 5 C 2.469470 2.854413 2.419953 1.439243 0.000000 6 C 1.456838 2.477997 2.793715 2.423820 1.358848 7 C 1.390803 2.528428 3.806471 4.247931 3.685710 8 C 2.507311 1.378816 2.415376 3.676370 4.225819 9 H 3.460316 2.181419 1.091015 2.132379 3.420497 10 H 3.952059 3.463285 2.139146 1.088968 2.181803 11 H 3.463126 3.943079 3.391252 2.181420 1.089430 12 H 2.180391 3.453619 3.884973 3.421914 2.130706 13 H 2.182851 3.109977 4.454521 4.977945 4.460649 14 H 3.008084 2.185679 3.320498 4.542088 4.987920 15 H 3.344602 2.113694 2.680268 3.993110 4.752806 16 H 2.107040 3.357796 4.499689 4.750909 3.965542 17 S 3.102699 3.264020 4.660028 5.583660 5.487607 18 O 3.847834 3.994344 5.431739 6.401309 6.310692 19 O 3.938490 4.145448 5.388592 6.231498 6.089998 6 7 8 9 10 6 C 0.000000 7 C 2.419263 0.000000 8 C 3.779454 3.058313 0.000000 9 H 3.884530 4.692192 2.586325 0.000000 10 H 3.394457 5.335062 4.554187 2.485027 0.000000 11 H 2.139068 4.558050 5.313860 4.302977 2.482607 12 H 1.091350 2.584404 4.667276 4.975684 4.302528 13 H 3.221857 1.080687 3.390406 5.262953 6.052170 14 H 4.392120 3.202326 1.077984 3.456586 5.429727 15 H 4.484520 3.935603 1.084553 2.503084 4.726283 16 H 2.643532 1.089457 3.942445 5.436572 5.810763 17 S 4.437098 2.329935 2.736342 5.154706 6.623073 18 O 5.224448 2.951650 3.326114 5.868459 7.440263 19 O 5.069923 3.188749 3.680415 5.860365 7.231912 11 12 13 14 15 11 H 0.000000 12 H 2.479267 0.000000 13 H 5.311599 3.300986 0.000000 14 H 6.067786 5.169412 3.182804 0.000000 15 H 5.814412 5.416439 4.368985 1.840618 0.000000 16 H 4.686701 2.447354 1.831642 4.175297 4.687257 17 S 6.484085 4.800043 2.422750 2.556621 3.243931 18 O 7.306322 5.531201 2.468612 2.668176 3.974758 19 O 7.022069 5.338816 3.529831 3.739813 3.866429 16 17 18 19 16 H 0.000000 17 S 2.753288 0.000000 18 O 3.533877 1.425023 0.000000 19 O 3.165310 1.419257 2.576964 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 0.767698 -0.631336 -0.299214 2 6 0 0.913577 0.804444 -0.209916 3 6 0 2.236310 1.336835 0.099589 4 6 0 3.326507 0.539224 0.234657 5 6 0 3.180302 -0.890599 0.159487 6 6 0 1.954833 -1.438566 -0.051289 7 6 0 -0.427790 -1.324782 -0.455016 8 6 0 -0.124122 1.711487 -0.249753 9 1 0 2.326562 2.421611 0.173275 10 1 0 4.319767 0.954655 0.398074 11 1 0 4.068756 -1.511772 0.267430 12 1 0 1.834334 -2.522267 -0.097290 13 1 0 -0.977343 -1.367322 -1.384568 14 1 0 -0.846753 1.794656 -1.045325 15 1 0 -0.152313 2.479255 0.515749 16 1 0 -0.569786 -2.179086 0.205982 17 16 0 -2.232011 0.015323 0.159394 18 8 0 -2.923926 0.120386 -1.081938 19 8 0 -2.732943 -0.239779 1.462575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2547388 0.5589983 0.5045212 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 328.6278822627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002525 -0.002351 -0.004564 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.449889851423E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002538884 -0.003228656 -0.004711252 2 6 -0.004548163 0.005272051 -0.004802427 3 6 0.003788271 -0.000637373 0.007814609 4 6 -0.001770566 0.003115438 0.000111621 5 6 -0.001885114 -0.002996442 -0.000263463 6 6 0.003105783 0.000309856 0.008181359 7 6 -0.002491327 0.003047485 0.001846651 8 6 -0.004816444 -0.010788036 0.002529239 9 1 -0.000108823 -0.000010181 -0.000342250 10 1 0.000168139 -0.000320555 -0.000073452 11 1 0.000164139 0.000315665 -0.000091030 12 1 -0.000204813 0.000042758 -0.000005266 13 1 -0.003440824 0.005583718 0.000424528 14 1 -0.003012245 -0.004791399 0.004374994 15 1 0.001282466 0.007565838 -0.009196363 16 1 0.001038538 -0.006551204 -0.007075783 17 16 0.016766089 0.003852060 0.000304642 18 8 -0.002190941 0.000924284 0.000999002 19 8 0.000694720 -0.000705309 -0.000025356 ------------------------------------------------------------------- Cartesian Forces: Max 0.016766089 RMS 0.004371860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010519456 RMS 0.002499524 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 --- -0.06872 0.00066 0.00426 0.00828 0.01056 Eigenvalues --- 0.01113 0.01235 0.01316 0.01744 0.02195 Eigenvalues --- 0.02203 0.02643 0.02703 0.02790 0.02957 Eigenvalues --- 0.03387 0.03492 0.03567 0.04171 0.04420 Eigenvalues --- 0.04861 0.05033 0.05138 0.06195 0.08715 Eigenvalues --- 0.10463 0.10905 0.11193 0.11263 0.12382 Eigenvalues --- 0.15013 0.15301 0.16290 0.23133 0.25711 Eigenvalues --- 0.25774 0.26198 0.26488 0.27083 0.27146 Eigenvalues --- 0.27775 0.28120 0.39276 0.39509 0.47179 Eigenvalues --- 0.50032 0.51311 0.52358 0.53468 0.54286 Eigenvalues --- 0.68413 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 D12 1 -0.60056 -0.57453 -0.22590 -0.20596 0.17733 A31 D9 A29 A23 D54 1 0.16571 0.15720 0.15267 0.11626 0.08811 RFO step: Lambda0=9.560811501D-05 Lambda=-2.20000049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.08965632 RMS(Int)= 0.00582483 Iteration 2 RMS(Cart)= 0.00727646 RMS(Int)= 0.00089075 Iteration 3 RMS(Cart)= 0.00002038 RMS(Int)= 0.00089060 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73242 0.00369 0.00000 0.01087 0.00988 2.74230 R2 2.75302 0.00250 0.00000 0.02290 0.02278 2.77581 R3 2.62824 -0.00110 0.00000 -0.01787 -0.01818 2.61006 R4 2.75722 0.00303 0.00000 0.02692 0.02673 2.78395 R5 2.60558 -0.00258 0.00000 -0.01948 -0.01990 2.58568 R6 2.56541 -0.00175 0.00000 -0.01892 -0.01882 2.54659 R7 2.06172 -0.00002 0.00000 0.00019 0.00019 2.06191 R8 2.71977 0.00209 0.00000 0.02246 0.02279 2.74257 R9 2.05785 0.00000 0.00000 0.00045 0.00045 2.05831 R10 2.56785 -0.00179 0.00000 -0.01873 -0.01850 2.54936 R11 2.05872 -0.00003 0.00000 0.00007 0.00007 2.05880 R12 2.06235 -0.00003 0.00000 0.00002 0.00002 2.06237 R13 2.04220 0.00082 0.00000 0.00537 0.00537 2.04757 R14 2.05878 0.00024 0.00000 0.00288 0.00288 2.06166 R15 4.40294 -0.00615 0.00000 -0.04132 -0.04138 4.36156 R16 2.03709 -0.00101 0.00000 -0.00187 -0.00187 2.03522 R17 2.04951 -0.00054 0.00000 0.00392 0.00392 2.05343 R18 5.17094 -0.01052 0.00000 -0.23247 -0.23167 4.93926 R19 2.69290 0.00027 0.00000 0.00504 0.00504 2.69795 R20 2.68201 -0.00014 0.00000 0.00139 0.00139 2.68340 A1 2.04596 -0.00032 0.00000 0.00098 0.00113 2.04709 A2 2.20029 -0.00013 0.00000 -0.00764 -0.01003 2.19026 A3 2.03000 0.00036 0.00000 0.00528 0.00744 2.03744 A4 2.05656 -0.00100 0.00000 -0.00868 -0.00809 2.04848 A5 2.18402 0.00063 0.00000 0.00555 0.00315 2.18718 A6 2.03574 0.00027 0.00000 0.00112 0.00268 2.03842 A7 2.13501 0.00010 0.00000 0.00271 0.00223 2.13723 A8 2.03994 -0.00023 0.00000 -0.00846 -0.00823 2.03170 A9 2.10717 0.00013 0.00000 0.00584 0.00611 2.11328 A10 2.09084 0.00065 0.00000 0.00345 0.00342 2.09426 A11 2.12148 0.00004 0.00000 0.00730 0.00732 2.12880 A12 2.07087 -0.00069 0.00000 -0.01075 -0.01074 2.06013 A13 2.09478 0.00056 0.00000 0.00176 0.00187 2.09665 A14 2.06966 -0.00064 0.00000 -0.00988 -0.00993 2.05973 A15 2.11872 0.00008 0.00000 0.00813 0.00808 2.12679 A16 2.13867 -0.00002 0.00000 -0.00039 -0.00081 2.13786 A17 2.04100 -0.00021 0.00000 -0.00737 -0.00716 2.03384 A18 2.10197 0.00022 0.00000 0.00771 0.00790 2.10987 A19 2.15687 0.00070 0.00000 0.01743 0.01665 2.17352 A20 2.02088 0.00065 0.00000 0.01356 0.01482 2.03570 A21 1.92762 -0.00380 0.00000 -0.07740 -0.07847 1.84915 A22 2.00945 -0.00117 0.00000 -0.02410 -0.02445 1.98501 A23 1.42597 0.00038 0.00000 0.00031 -0.00016 1.42582 A24 1.76206 0.00311 0.00000 0.06392 0.06641 1.82847 A25 2.18534 0.00093 0.00000 0.02873 0.02811 2.21346 A26 2.05428 0.00018 0.00000 -0.00155 -0.00159 2.05268 A27 1.73925 -0.00196 0.00000 -0.02108 -0.02340 1.71585 A28 2.03629 -0.00120 0.00000 -0.03270 -0.03278 2.00351 A29 1.20444 -0.00102 0.00000 -0.00991 -0.00744 1.19700 A30 1.88941 0.00396 0.00000 0.07934 0.07970 1.96911 A31 1.28761 0.00343 0.00000 0.04350 0.04122 1.32883 A32 1.76062 -0.00117 0.00000 -0.01735 -0.01658 1.74404 A33 1.99552 0.00024 0.00000 0.01985 0.01888 2.01440 A34 1.77020 -0.00211 0.00000 -0.04972 -0.04972 1.72048 A35 2.11835 0.00139 0.00000 0.04111 0.04067 2.15902 A36 2.26755 -0.00025 0.00000 -0.01293 -0.01287 2.25468 D1 0.01630 0.00033 0.00000 0.00975 0.01041 0.02671 D2 -2.99513 0.00124 0.00000 0.02877 0.03003 -2.96510 D3 3.02633 -0.00043 0.00000 -0.00285 -0.00192 3.02440 D4 0.01490 0.00048 0.00000 0.01617 0.01769 0.03259 D5 -0.08340 -0.00045 0.00000 -0.00748 -0.00812 -0.09152 D6 3.11775 -0.00029 0.00000 -0.00671 -0.00701 3.11074 D7 -3.10642 0.00027 0.00000 0.00484 0.00442 -3.10199 D8 0.09473 0.00043 0.00000 0.00561 0.00553 0.10026 D9 1.29697 -0.00500 0.00000 -0.14917 -0.14913 1.14784 D10 -2.32473 -0.00488 0.00000 -0.13960 -0.13869 -2.46342 D11 -0.33648 -0.00315 0.00000 -0.10350 -0.10073 -0.43721 D12 -1.97513 -0.00579 0.00000 -0.16194 -0.16181 -2.13694 D13 0.68636 -0.00568 0.00000 -0.15237 -0.15138 0.53498 D14 2.67460 -0.00395 0.00000 -0.11627 -0.11342 2.56119 D15 0.06004 -0.00004 0.00000 -0.00698 -0.00729 0.05274 D16 -3.13099 -0.00005 0.00000 -0.00481 -0.00478 -3.13577 D17 3.08259 -0.00083 0.00000 -0.02396 -0.02509 3.05750 D18 -0.10843 -0.00084 0.00000 -0.02178 -0.02258 -0.13101 D19 -0.98675 0.00510 0.00000 0.10857 0.10917 -0.87758 D20 2.28885 0.00602 0.00000 0.16181 0.16125 2.45010 D21 0.25333 0.00244 0.00000 0.08013 0.08058 0.33391 D22 2.28361 0.00608 0.00000 0.12805 0.12941 2.41302 D23 -0.72397 0.00701 0.00000 0.18129 0.18149 -0.54248 D24 -2.75949 0.00342 0.00000 0.09961 0.10082 -2.65867 D25 -0.07214 -0.00021 0.00000 0.00078 0.00063 -0.07151 D26 3.06728 -0.00011 0.00000 0.00357 0.00372 3.07100 D27 3.12075 -0.00020 0.00000 -0.00108 -0.00159 3.11916 D28 -0.02302 -0.00009 0.00000 0.00171 0.00150 -0.02152 D29 0.00447 0.00006 0.00000 0.00167 0.00195 0.00642 D30 3.13829 0.00012 0.00000 0.00392 0.00409 -3.14081 D31 -3.13501 -0.00004 0.00000 -0.00107 -0.00105 -3.13606 D32 -0.00119 0.00001 0.00000 0.00118 0.00109 -0.00010 D33 0.07468 0.00030 0.00000 0.00177 0.00189 0.07657 D34 -3.12850 0.00012 0.00000 0.00047 0.00023 -3.12827 D35 -3.05892 0.00025 0.00000 -0.00046 -0.00025 -3.05916 D36 0.02109 0.00006 0.00000 -0.00177 -0.00191 0.01918 D37 0.30979 0.00317 0.00000 0.10039 0.10142 0.41121 D38 2.03537 0.00177 0.00000 0.05916 0.05962 2.09499 D39 -1.74290 0.00044 0.00000 0.04136 0.04172 -1.70118 D40 -1.83400 0.00254 0.00000 0.08683 0.08712 -1.74688 D41 -0.10842 0.00114 0.00000 0.04560 0.04533 -0.06310 D42 2.39650 -0.00019 0.00000 0.02780 0.02742 2.42392 D43 2.45709 0.00390 0.00000 0.11606 0.11631 2.57340 D44 -2.10052 0.00250 0.00000 0.07483 0.07451 -2.02601 D45 0.40440 0.00117 0.00000 0.05703 0.05661 0.46101 D46 -0.29133 -0.00320 0.00000 -0.09636 -0.09780 -0.38912 D47 -2.00428 -0.00308 0.00000 -0.09832 -0.09847 -2.10275 D48 1.61070 -0.00118 0.00000 -0.05337 -0.05348 1.55722 D49 1.87529 -0.00146 0.00000 -0.05766 -0.05844 1.81685 D50 0.16234 -0.00134 0.00000 -0.05962 -0.05912 0.10322 D51 -2.50587 0.00056 0.00000 -0.01467 -0.01413 -2.52000 D52 -2.44763 -0.00407 0.00000 -0.11743 -0.11833 -2.56596 D53 2.12260 -0.00396 0.00000 -0.11938 -0.11900 2.00360 D54 -0.54561 -0.00206 0.00000 -0.07443 -0.07402 -0.61963 Item Value Threshold Converged? Maximum Force 0.010519 0.000450 NO RMS Force 0.002500 0.000300 NO Maximum Displacement 0.371834 0.001800 NO RMS Displacement 0.091980 0.001200 NO Predicted change in Energy=-1.475431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788423 -0.666052 -0.248495 2 6 0 0.834020 0.784386 -0.243548 3 6 0 2.132969 1.420194 0.037184 4 6 0 3.261474 0.707754 0.224072 5 6 0 3.209546 -0.742532 0.240201 6 6 0 2.034227 -1.380083 0.060987 7 6 0 -0.355439 -1.432026 -0.360434 8 6 0 -0.254721 1.610231 -0.313007 9 1 0 2.148172 2.511189 0.042568 10 1 0 4.229072 1.187029 0.366993 11 1 0 4.140962 -1.286231 0.394468 12 1 0 1.978924 -2.469818 0.083116 13 1 0 -0.987278 -1.467520 -1.239954 14 1 0 -1.057194 1.561464 -1.029650 15 1 0 -0.248485 2.504719 0.303930 16 1 0 -0.400798 -2.335417 0.249540 17 16 0 -2.081698 -0.111095 0.415590 18 8 0 -2.898971 -0.062007 -0.754008 19 8 0 -2.460252 -0.334187 1.765888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451163 0.000000 3 C 2.498367 1.473204 0.000000 4 C 2.868213 2.473272 1.347598 0.000000 5 C 2.471135 2.865068 2.424379 1.451305 0.000000 6 C 1.468893 2.493625 2.802118 2.427303 1.349061 7 C 1.381184 2.518126 3.805974 4.242921 3.680392 8 C 2.504751 1.368284 2.420705 3.669679 4.224059 9 H 3.468213 2.188769 1.091115 2.127149 3.428159 10 H 3.956109 3.472932 2.134663 1.089209 2.186027 11 H 3.469516 3.953528 3.388868 2.185981 1.089469 12 H 2.186510 3.465163 3.893331 3.429544 2.126647 13 H 2.185968 3.062847 4.439134 4.992703 4.508858 14 H 2.996386 2.190547 3.366783 4.577284 5.012583 15 H 3.381441 2.105017 2.630337 3.944018 4.744120 16 H 2.109280 3.391324 4.535381 4.761699 3.946131 17 S 2.997762 3.120539 4.500161 5.408945 5.331673 18 O 3.770582 3.861628 5.305028 6.284923 6.226199 19 O 3.836894 4.017620 5.211904 6.016726 5.885667 6 7 8 9 10 6 C 0.000000 7 C 2.427097 0.000000 8 C 3.784327 3.044294 0.000000 9 H 3.892984 4.688223 2.590763 0.000000 10 H 3.391319 5.329760 4.554767 2.487729 0.000000 11 H 2.135029 4.561662 5.311501 4.302958 2.474981 12 H 1.091362 2.592875 4.668285 4.984047 4.303055 13 H 3.290833 1.083529 3.296729 5.225518 6.069532 14 H 4.404437 3.146632 1.076995 3.510840 5.480458 15 H 4.512370 3.993843 1.086627 2.410875 4.667848 16 H 2.622510 1.090981 3.988225 5.479934 5.818686 17 S 4.321679 2.308039 2.613745 4.990723 6.443082 18 O 5.170879 2.915717 3.159576 5.720973 7.322959 19 O 4.919444 3.186963 3.600963 5.683623 7.001290 11 12 13 14 15 11 H 0.000000 12 H 2.484397 0.000000 13 H 5.385448 3.399039 0.000000 14 H 6.095761 5.167929 3.037080 0.000000 15 H 5.800581 5.454918 4.325283 1.822684 0.000000 16 H 4.663623 2.389317 1.820933 4.153656 4.842837 17 S 6.332684 4.707734 2.403845 2.436346 3.196188 18 O 7.237291 5.503834 2.422020 2.470583 3.838280 19 O 6.809053 5.205662 3.534003 3.657471 3.884407 16 17 18 19 16 H 0.000000 17 S 2.792956 0.000000 18 O 3.523687 1.427692 0.000000 19 O 3.247396 1.419992 2.572242 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 0.734505 -0.641660 -0.377877 2 6 0 0.845471 0.801147 -0.268938 3 6 0 2.158056 1.352816 0.109364 4 6 0 3.243676 0.575617 0.292155 5 6 0 3.125458 -0.868174 0.203970 6 6 0 1.931643 -1.434492 -0.068161 7 6 0 -0.436734 -1.342070 -0.590698 8 6 0 -0.200570 1.681403 -0.325063 9 1 0 2.222393 2.438880 0.192174 10 1 0 4.224642 0.996724 0.508376 11 1 0 4.023484 -1.465480 0.357977 12 1 0 1.826116 -2.519246 -0.125120 13 1 0 -1.029652 -1.286784 -1.495920 14 1 0 -0.971646 1.720559 -1.075946 15 1 0 -0.181372 2.530256 0.353051 16 1 0 -0.550131 -2.281817 -0.048244 17 16 0 -2.134314 0.004486 0.204318 18 8 0 -2.895516 0.172847 -0.991730 19 8 0 -2.582464 -0.291898 1.518736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2044413 0.5872959 0.5294433 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 330.6091725340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006527 -0.004422 -0.004025 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310486159014E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004545670 -0.001672844 -0.001278725 2 6 0.005906879 0.000955791 -0.001367060 3 6 -0.007502982 0.000781625 0.003512463 4 6 0.004073818 -0.005802806 0.001081014 5 6 0.004372266 0.005271514 0.000526509 6 6 -0.007415941 -0.000266298 0.003848470 7 6 -0.003521338 0.000599046 0.000914573 8 6 -0.006485379 -0.004953224 0.003187553 9 1 -0.000154008 -0.000071767 -0.000318079 10 1 0.000090211 -0.000273669 0.000089203 11 1 0.000078523 0.000281402 0.000152529 12 1 -0.000251124 0.000089602 0.000104407 13 1 -0.001804910 0.004459738 0.000319332 14 1 -0.001223624 -0.002736260 0.000641028 15 1 -0.000640290 0.005166380 -0.007647569 16 1 0.000041728 -0.004055558 -0.006482400 17 16 0.012010239 0.001605119 0.001129747 18 8 -0.003121852 0.000944667 0.001377389 19 8 0.001002112 -0.000322455 0.000209615 ------------------------------------------------------------------- Cartesian Forces: Max 0.012010239 RMS 0.003578103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006378556 RMS 0.002057403 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 --- -0.06838 0.00020 0.00425 0.00741 0.01072 Eigenvalues --- 0.01124 0.01241 0.01496 0.01743 0.02200 Eigenvalues --- 0.02239 0.02643 0.02707 0.02792 0.02962 Eigenvalues --- 0.03387 0.03500 0.03566 0.04187 0.04418 Eigenvalues --- 0.04874 0.05050 0.05152 0.06219 0.08774 Eigenvalues --- 0.10407 0.10905 0.11125 0.11268 0.12099 Eigenvalues --- 0.15007 0.15293 0.16242 0.23397 0.25711 Eigenvalues --- 0.25775 0.26193 0.26500 0.27079 0.27132 Eigenvalues --- 0.27778 0.28120 0.39061 0.39517 0.47129 Eigenvalues --- 0.50033 0.51311 0.52275 0.53465 0.54282 Eigenvalues --- 0.68376 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.61618 -0.57340 -0.21892 -0.20191 0.17635 D12 D9 A29 A23 D54 1 0.16836 0.15097 0.14697 0.11097 0.08725 RFO step: Lambda0=1.983065354D-04 Lambda=-1.68992727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.13192340 RMS(Int)= 0.00846295 Iteration 2 RMS(Cart)= 0.01095633 RMS(Int)= 0.00208317 Iteration 3 RMS(Cart)= 0.00004932 RMS(Int)= 0.00208290 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00208290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74230 0.00075 0.00000 0.02643 0.02468 2.76698 R2 2.77581 -0.00277 0.00000 -0.01788 -0.01813 2.75767 R3 2.61006 0.00160 0.00000 -0.00768 -0.00768 2.60238 R4 2.78395 -0.00286 0.00000 -0.01635 -0.01683 2.76712 R5 2.58568 0.00329 0.00000 0.00569 0.00469 2.59037 R6 2.54659 0.00513 0.00000 0.02846 0.02869 2.57528 R7 2.06191 -0.00008 0.00000 -0.00072 -0.00072 2.06119 R8 2.74257 -0.00358 0.00000 -0.01681 -0.01603 2.72654 R9 2.05831 -0.00003 0.00000 -0.00052 -0.00052 2.05778 R10 2.54936 0.00474 0.00000 0.02728 0.02783 2.57719 R11 2.05880 -0.00005 0.00000 -0.00092 -0.00092 2.05788 R12 2.06237 -0.00007 0.00000 -0.00075 -0.00075 2.06162 R13 2.04757 0.00065 0.00000 0.00364 0.00364 2.05121 R14 2.06166 -0.00027 0.00000 -0.00143 -0.00143 2.06023 R15 4.36156 -0.00368 0.00000 0.03159 0.03093 4.39249 R16 2.03522 0.00061 0.00000 0.00386 0.00386 2.03909 R17 2.05343 -0.00009 0.00000 0.00447 0.00447 2.05790 R18 4.93926 -0.00638 0.00000 -0.21486 -0.21312 4.72614 R19 2.69795 0.00069 0.00000 0.00763 0.00763 2.70558 R20 2.68340 -0.00002 0.00000 0.00241 0.00241 2.68580 A1 2.04709 0.00047 0.00000 0.00434 0.00441 2.05150 A2 2.19026 -0.00025 0.00000 -0.02005 -0.02485 2.16541 A3 2.03744 -0.00030 0.00000 0.01446 0.01908 2.05652 A4 2.04848 0.00014 0.00000 -0.00379 -0.00232 2.04615 A5 2.18718 0.00005 0.00000 -0.00558 -0.01125 2.17593 A6 2.03842 -0.00027 0.00000 0.00814 0.01205 2.05047 A7 2.13723 0.00008 0.00000 0.00114 -0.00004 2.13719 A8 2.03170 -0.00026 0.00000 0.00789 0.00843 2.04014 A9 2.11328 0.00019 0.00000 -0.00865 -0.00803 2.10525 A10 2.09426 -0.00032 0.00000 0.00135 0.00131 2.09557 A11 2.12880 0.00046 0.00000 -0.00655 -0.00654 2.12226 A12 2.06013 -0.00014 0.00000 0.00520 0.00521 2.06534 A13 2.09665 -0.00044 0.00000 -0.00079 -0.00048 2.09617 A14 2.05973 -0.00008 0.00000 0.00598 0.00581 2.06554 A15 2.12679 0.00052 0.00000 -0.00516 -0.00532 2.12147 A16 2.13786 0.00006 0.00000 -0.00125 -0.00210 2.13577 A17 2.03384 -0.00027 0.00000 0.00791 0.00831 2.04215 A18 2.10987 0.00022 0.00000 -0.00611 -0.00574 2.10413 A19 2.17352 0.00058 0.00000 0.02059 0.02110 2.19462 A20 2.03570 0.00031 0.00000 0.01877 0.01962 2.05533 A21 1.84915 -0.00280 0.00000 -0.09840 -0.10284 1.74631 A22 1.98501 -0.00086 0.00000 -0.02603 -0.02717 1.95784 A23 1.42582 0.00098 0.00000 0.02873 0.02797 1.45379 A24 1.82847 0.00197 0.00000 0.04627 0.05222 1.88069 A25 2.21346 0.00055 0.00000 0.03790 0.03740 2.25086 A26 2.05268 0.00040 0.00000 -0.00025 0.00154 2.05422 A27 1.71585 -0.00221 0.00000 -0.03191 -0.03886 1.67699 A28 2.00351 -0.00117 0.00000 -0.05087 -0.05431 1.94920 A29 1.19700 0.00139 0.00000 0.07040 0.07368 1.27068 A30 1.96911 0.00236 0.00000 0.04737 0.04981 2.01892 A31 1.32883 0.00262 0.00000 0.02727 0.01979 1.34862 A32 1.74404 -0.00055 0.00000 0.00114 0.00194 1.74598 A33 2.01440 0.00039 0.00000 0.02927 0.03057 2.04497 A34 1.72048 -0.00159 0.00000 -0.04095 -0.04111 1.67937 A35 2.15902 0.00112 0.00000 0.03865 0.03994 2.19896 A36 2.25468 -0.00068 0.00000 -0.02981 -0.03066 2.22402 D1 0.02671 0.00019 0.00000 0.01005 0.01146 0.03817 D2 -2.96510 0.00086 0.00000 0.01942 0.02227 -2.94283 D3 3.02440 -0.00054 0.00000 0.00079 0.00215 3.02655 D4 0.03259 0.00013 0.00000 0.01016 0.01296 0.04555 D5 -0.09152 -0.00017 0.00000 0.00223 0.00083 -0.09069 D6 3.11074 -0.00034 0.00000 -0.00800 -0.00877 3.10197 D7 -3.10199 0.00050 0.00000 0.01351 0.01316 -3.08883 D8 0.10026 0.00032 0.00000 0.00327 0.00356 0.10382 D9 1.14784 -0.00354 0.00000 -0.18197 -0.18152 0.96632 D10 -2.46342 -0.00368 0.00000 -0.15566 -0.15273 -2.61615 D11 -0.43721 -0.00299 0.00000 -0.15584 -0.14881 -0.58603 D12 -2.13694 -0.00420 0.00000 -0.19191 -0.19194 -2.32889 D13 0.53498 -0.00435 0.00000 -0.16560 -0.16316 0.37182 D14 2.56119 -0.00366 0.00000 -0.16578 -0.15924 2.40195 D15 0.05274 -0.00011 0.00000 -0.01722 -0.01766 0.03509 D16 -3.13577 0.00000 0.00000 -0.00829 -0.00799 3.13942 D17 3.05750 -0.00070 0.00000 -0.02689 -0.02961 3.02789 D18 -0.13101 -0.00059 0.00000 -0.01795 -0.01994 -0.15096 D19 -0.87758 0.00269 0.00000 0.08662 0.08753 -0.79005 D20 2.45010 0.00427 0.00000 0.18227 0.18084 2.63095 D21 0.33391 0.00272 0.00000 0.14649 0.14617 0.48008 D22 2.41302 0.00333 0.00000 0.09686 0.09947 2.51250 D23 -0.54248 0.00490 0.00000 0.19251 0.19279 -0.34969 D24 -2.65867 0.00335 0.00000 0.15673 0.15811 -2.50056 D25 -0.07151 0.00004 0.00000 0.01162 0.01114 -0.06037 D26 3.07100 0.00012 0.00000 0.01545 0.01565 3.08665 D27 3.11916 -0.00007 0.00000 0.00183 0.00068 3.11984 D28 -0.02152 0.00001 0.00000 0.00566 0.00519 -0.01633 D29 0.00642 0.00002 0.00000 0.00141 0.00198 0.00840 D30 -3.14081 0.00015 0.00000 0.00708 0.00760 -3.13322 D31 -3.13606 -0.00006 0.00000 -0.00228 -0.00239 -3.13845 D32 -0.00010 0.00007 0.00000 0.00339 0.00323 0.00312 D33 0.07657 0.00003 0.00000 -0.00846 -0.00801 0.06856 D34 -3.12827 0.00020 0.00000 0.00269 0.00240 -3.12586 D35 -3.05916 -0.00010 0.00000 -0.01439 -0.01384 -3.07301 D36 0.01918 0.00006 0.00000 -0.00324 -0.00343 0.01575 D37 0.41121 0.00349 0.00000 0.16621 0.16746 0.57867 D38 2.09499 0.00235 0.00000 0.12738 0.12737 2.22236 D39 -1.70118 0.00119 0.00000 0.11241 0.11317 -1.58801 D40 -1.74688 0.00269 0.00000 0.13918 0.14031 -1.60656 D41 -0.06310 0.00155 0.00000 0.10035 0.10023 0.03713 D42 2.42392 0.00038 0.00000 0.08538 0.08602 2.50994 D43 2.57340 0.00345 0.00000 0.16194 0.16264 2.73604 D44 -2.02601 0.00232 0.00000 0.12312 0.12255 -1.90346 D45 0.46101 0.00115 0.00000 0.10814 0.10835 0.56935 D46 -0.38912 -0.00338 0.00000 -0.16498 -0.16585 -0.55497 D47 -2.10275 -0.00348 0.00000 -0.17867 -0.17876 -2.28151 D48 1.55722 -0.00129 0.00000 -0.11299 -0.11402 1.44319 D49 1.81685 -0.00209 0.00000 -0.11952 -0.12074 1.69610 D50 0.10322 -0.00219 0.00000 -0.13321 -0.13366 -0.03044 D51 -2.52000 0.00000 0.00000 -0.06753 -0.06892 -2.58892 D52 -2.56596 -0.00361 0.00000 -0.16735 -0.16619 -2.73215 D53 2.00360 -0.00370 0.00000 -0.18104 -0.17911 1.82449 D54 -0.61963 -0.00151 0.00000 -0.11536 -0.11437 -0.73399 Item Value Threshold Converged? Maximum Force 0.006379 0.000450 NO RMS Force 0.002057 0.000300 NO Maximum Displacement 0.602104 0.001800 NO RMS Displacement 0.134952 0.001200 NO Predicted change in Energy=-1.439625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788840 -0.696775 -0.319057 2 6 0 0.814311 0.767172 -0.306342 3 6 0 2.081441 1.412360 0.043341 4 6 0 3.214314 0.703039 0.309106 5 6 0 3.177172 -0.739220 0.324827 6 6 0 2.010869 -1.396283 0.064196 7 6 0 -0.351943 -1.446957 -0.498767 8 6 0 -0.292881 1.567353 -0.419629 9 1 0 2.094645 2.503000 0.049044 10 1 0 4.161438 1.197975 0.518314 11 1 0 4.096951 -1.277733 0.548206 12 1 0 1.970928 -2.486245 0.088484 13 1 0 -1.037133 -1.368174 -1.336928 14 1 0 -1.119791 1.488072 -1.108294 15 1 0 -0.264218 2.542614 0.064056 16 1 0 -0.396050 -2.426341 -0.021845 17 16 0 -1.908465 -0.076569 0.551064 18 8 0 -2.885839 0.033602 -0.489348 19 8 0 -2.141632 -0.300890 1.935012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464224 0.000000 3 C 2.500120 1.464297 0.000000 4 C 2.870016 2.478488 1.362780 0.000000 5 C 2.473968 2.872404 2.430877 1.442824 0.000000 6 C 1.459298 2.499918 2.809608 2.432163 1.363790 7 C 1.377118 2.509889 3.793538 4.241854 3.692404 8 C 2.511277 1.370765 2.423998 3.684902 4.232701 9 H 3.475513 2.186013 1.090735 2.135685 3.429274 10 H 3.957990 3.474033 2.144283 1.088932 2.181500 11 H 3.468899 3.960760 3.399084 2.181669 1.088985 12 H 2.183031 3.475396 3.900433 3.430192 2.136113 13 H 2.195681 3.008265 4.400229 5.007410 4.573552 14 H 3.006547 2.214401 3.402922 4.627068 5.047629 15 H 3.427732 2.110121 2.603846 3.942621 4.762520 16 H 2.117474 3.427016 4.569227 4.789287 3.966670 17 S 2.901245 2.976668 4.288828 5.187407 5.133614 18 O 3.750429 3.776602 5.182529 6.188501 6.166055 19 O 3.718228 3.860313 4.934368 5.686615 5.574451 6 7 8 9 10 6 C 0.000000 7 C 2.429480 0.000000 8 C 3.784771 3.015927 0.000000 9 H 3.900213 4.678467 2.606793 0.000000 10 H 3.400197 5.329233 4.566961 2.488964 0.000000 11 H 2.144774 4.573559 5.319948 4.307243 2.476728 12 H 1.090964 2.611649 4.670617 4.990935 4.307733 13 H 3.354736 1.085452 3.164280 5.168650 6.087050 14 H 4.415345 3.094433 1.079039 3.564001 5.533659 15 H 4.548728 4.030030 1.088993 2.359243 4.647669 16 H 2.619481 1.090225 4.014781 5.523313 5.847917 17 S 4.164117 2.324408 2.500967 4.788642 6.202359 18 O 5.131154 2.934753 3.013418 5.585071 7.213547 19 O 4.684346 3.231058 3.528817 5.418922 6.631916 11 12 13 14 15 11 H 0.000000 12 H 2.488337 0.000000 13 H 5.469984 3.511455 0.000000 14 H 6.132542 5.174942 2.866575 0.000000 15 H 5.818011 5.503262 4.225449 1.794008 0.000000 16 H 4.672399 2.370305 1.805588 4.126355 4.971445 17 S 6.124364 4.590230 2.447852 2.413209 3.130630 18 O 7.180215 5.501973 2.470037 2.370128 3.670735 19 O 6.465088 5.009849 3.614499 3.675086 3.887245 16 17 18 19 16 H 0.000000 17 S 2.852552 0.000000 18 O 3.531137 1.431732 0.000000 19 O 3.375483 1.421266 2.557978 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 0.712563 -0.655134 -0.494079 2 6 0 0.778819 0.801661 -0.362505 3 6 0 2.040916 1.375240 0.108963 4 6 0 3.135516 0.610243 0.380627 5 6 0 3.056550 -0.826789 0.278432 6 6 0 1.889470 -1.422516 -0.099663 7 6 0 -0.436475 -1.350834 -0.797672 8 6 0 -0.296573 1.644375 -0.473683 9 1 0 2.084741 2.461037 0.202908 10 1 0 4.082317 1.055701 0.682135 11 1 0 3.945868 -1.411237 0.509563 12 1 0 1.817215 -2.509108 -0.165219 13 1 0 -1.068479 -1.183950 -1.664232 14 1 0 -1.083308 1.646717 -1.212173 15 1 0 -0.268815 2.577195 0.087549 16 1 0 -0.536464 -2.362629 -0.404144 17 16 0 -2.012691 -0.016417 0.268980 18 8 0 -2.923421 0.207256 -0.812868 19 8 0 -2.333422 -0.340822 1.615045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1150411 0.6216985 0.5634343 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4709998381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.004688 -0.008709 -0.006508 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.183568600370E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368198 0.007213915 -0.000583157 2 6 0.000870168 -0.005760639 -0.001074780 3 6 0.008214228 -0.005790227 0.004759643 4 6 -0.008983022 0.005313285 -0.001749475 5 6 -0.009112277 -0.004937689 -0.001876477 6 6 0.009009742 0.005035625 0.004904425 7 6 -0.003995196 0.000972980 0.001357152 8 6 -0.001742963 -0.002770258 0.003389260 9 1 0.000052158 -0.000331314 -0.000280192 10 1 -0.000241149 -0.000061216 -0.000050578 11 1 -0.000255033 0.000069354 0.000066883 12 1 -0.000005820 0.000339423 0.000009912 13 1 -0.000576843 0.004834787 0.001273656 14 1 0.001089724 -0.003890539 -0.001716215 15 1 -0.001466896 0.001909813 -0.004203851 16 1 -0.000579638 -0.001849678 -0.004573268 17 16 0.005627028 -0.000135278 -0.002738319 18 8 -0.001797721 -0.000147503 0.002298197 19 8 0.002525311 -0.000014841 0.000787183 ------------------------------------------------------------------- Cartesian Forces: Max 0.009112277 RMS 0.003640326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010808028 RMS 0.002101138 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 --- -0.06785 0.00191 0.00433 0.00653 0.01088 Eigenvalues --- 0.01133 0.01244 0.01514 0.01745 0.02199 Eigenvalues --- 0.02242 0.02643 0.02713 0.02795 0.02962 Eigenvalues --- 0.03383 0.03486 0.03554 0.04196 0.04438 Eigenvalues --- 0.04864 0.05068 0.05170 0.06216 0.08843 Eigenvalues --- 0.10400 0.10891 0.10925 0.11278 0.11771 Eigenvalues --- 0.15004 0.15296 0.16206 0.23684 0.25710 Eigenvalues --- 0.25772 0.26187 0.26510 0.27073 0.27115 Eigenvalues --- 0.27781 0.28121 0.38522 0.39481 0.46910 Eigenvalues --- 0.50033 0.51311 0.52167 0.53457 0.54284 Eigenvalues --- 0.68553 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.62342 -0.56643 -0.21745 -0.20396 0.18183 D12 D9 A29 A23 D54 1 0.16504 0.15125 0.14279 0.10416 0.08688 RFO step: Lambda0=8.003178938D-05 Lambda=-1.27674531D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14042738 RMS(Int)= 0.00833487 Iteration 2 RMS(Cart)= 0.01056739 RMS(Int)= 0.00215126 Iteration 3 RMS(Cart)= 0.00004776 RMS(Int)= 0.00215099 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00215099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76698 -0.00752 0.00000 -0.03941 -0.04117 2.72582 R2 2.75767 0.00023 0.00000 0.03570 0.03522 2.79289 R3 2.60238 0.00121 0.00000 -0.00665 -0.00798 2.59439 R4 2.76712 -0.00048 0.00000 0.03414 0.03382 2.80094 R5 2.59037 -0.00048 0.00000 -0.01541 -0.01508 2.57529 R6 2.57528 -0.01071 0.00000 -0.05281 -0.05227 2.52301 R7 2.06119 -0.00033 0.00000 0.00025 0.00025 2.06145 R8 2.72654 -0.00006 0.00000 0.03836 0.03922 2.76576 R9 2.05778 -0.00025 0.00000 0.00149 0.00149 2.05927 R10 2.57719 -0.01081 0.00000 -0.05275 -0.05240 2.52479 R11 2.05788 -0.00024 0.00000 0.00120 0.00120 2.05908 R12 2.06162 -0.00034 0.00000 0.00003 0.00003 2.06166 R13 2.05121 -0.00027 0.00000 0.00394 0.00394 2.05515 R14 2.06023 -0.00032 0.00000 0.00074 0.00074 2.06097 R15 4.39249 -0.00518 0.00000 -0.13295 -0.13170 4.26079 R16 2.03909 0.00055 0.00000 0.00602 0.00602 2.04511 R17 2.05790 -0.00020 0.00000 -0.00085 -0.00085 2.05704 R18 4.72614 -0.00382 0.00000 -0.06440 -0.06447 4.66168 R19 2.70558 -0.00045 0.00000 0.00404 0.00404 2.70962 R20 2.68580 0.00035 0.00000 0.00412 0.00412 2.68992 A1 2.05150 -0.00030 0.00000 0.00386 0.00511 2.05662 A2 2.16541 -0.00002 0.00000 -0.01756 -0.02395 2.14146 A3 2.05652 0.00027 0.00000 0.01331 0.01822 2.07474 A4 2.04615 -0.00031 0.00000 0.00175 0.00197 2.04812 A5 2.17593 -0.00021 0.00000 -0.02057 -0.02564 2.15029 A6 2.05047 0.00050 0.00000 0.02054 0.02515 2.07562 A7 2.13719 -0.00001 0.00000 -0.00619 -0.00710 2.13009 A8 2.04014 -0.00001 0.00000 -0.01254 -0.01210 2.02804 A9 2.10525 0.00002 0.00000 0.01895 0.01939 2.12464 A10 2.09557 0.00046 0.00000 0.00534 0.00562 2.10119 A11 2.12226 -0.00029 0.00000 0.01314 0.01300 2.13526 A12 2.06534 -0.00017 0.00000 -0.01847 -0.01861 2.04673 A13 2.09617 0.00030 0.00000 0.00406 0.00414 2.10031 A14 2.06554 -0.00009 0.00000 -0.01798 -0.01803 2.04752 A15 2.12147 -0.00021 0.00000 0.01392 0.01388 2.13535 A16 2.13577 -0.00012 0.00000 -0.00684 -0.00806 2.12771 A17 2.04215 0.00005 0.00000 -0.01175 -0.01123 2.03092 A18 2.10413 0.00009 0.00000 0.01934 0.01992 2.12405 A19 2.19462 0.00005 0.00000 0.00353 0.00263 2.19725 A20 2.05533 0.00011 0.00000 0.00988 0.01303 2.06835 A21 1.74631 -0.00096 0.00000 -0.07213 -0.07922 1.66710 A22 1.95784 0.00004 0.00000 -0.01063 -0.01203 1.94582 A23 1.45379 -0.00016 0.00000 0.02180 0.02354 1.47733 A24 1.88069 0.00075 0.00000 0.05156 0.05552 1.93621 A25 2.25086 -0.00076 0.00000 -0.00768 -0.00643 2.24443 A26 2.05422 0.00044 0.00000 0.02618 0.02705 2.08127 A27 1.67699 -0.00084 0.00000 -0.07927 -0.08630 1.59068 A28 1.94920 0.00012 0.00000 -0.02372 -0.02526 1.92394 A29 1.27068 0.00122 0.00000 0.08806 0.08840 1.35909 A30 2.01892 0.00023 0.00000 0.01648 0.02260 2.04152 A31 1.34862 -0.00058 0.00000 -0.00383 -0.01200 1.33663 A32 1.74598 -0.00053 0.00000 -0.00712 -0.00715 1.73883 A33 2.04497 0.00118 0.00000 0.03515 0.03894 2.08391 A34 1.67937 -0.00006 0.00000 0.00361 0.00499 1.68436 A35 2.19896 0.00039 0.00000 0.00777 0.00920 2.20816 A36 2.22402 -0.00052 0.00000 -0.02710 -0.02843 2.19559 D1 0.03817 -0.00016 0.00000 -0.00277 -0.00329 0.03488 D2 -2.94283 -0.00007 0.00000 -0.01770 -0.01713 -2.95996 D3 3.02655 -0.00052 0.00000 -0.00457 -0.00622 3.02034 D4 0.04555 -0.00043 0.00000 -0.01949 -0.02005 0.02550 D5 -0.09069 0.00024 0.00000 0.01918 0.01899 -0.07170 D6 3.10197 -0.00006 0.00000 0.00179 0.00145 3.10342 D7 -3.08883 0.00060 0.00000 0.02359 0.02554 -3.06329 D8 0.10382 0.00030 0.00000 0.00619 0.00801 0.11183 D9 0.96632 -0.00298 0.00000 -0.17519 -0.17537 0.79095 D10 -2.61615 -0.00242 0.00000 -0.16990 -0.16775 -2.78391 D11 -0.58603 -0.00210 0.00000 -0.15119 -0.14796 -0.73399 D12 -2.32889 -0.00338 0.00000 -0.17777 -0.17943 -2.50832 D13 0.37182 -0.00282 0.00000 -0.17247 -0.17182 0.20000 D14 2.40195 -0.00250 0.00000 -0.15376 -0.15203 2.24992 D15 0.03509 -0.00005 0.00000 -0.01571 -0.01478 0.02031 D16 3.13942 -0.00008 0.00000 -0.00866 -0.00807 3.13135 D17 3.02789 -0.00020 0.00000 -0.00564 -0.00624 3.02165 D18 -0.15096 -0.00023 0.00000 0.00142 0.00046 -0.15049 D19 -0.79005 0.00120 0.00000 0.10163 0.10141 -0.68864 D20 2.63095 0.00210 0.00000 0.12934 0.12602 2.75697 D21 0.48008 0.00220 0.00000 0.15212 0.14627 0.62634 D22 2.51250 0.00136 0.00000 0.08826 0.08940 2.60190 D23 -0.34969 0.00226 0.00000 0.11597 0.11401 -0.23568 D24 -2.50056 0.00236 0.00000 0.13875 0.13426 -2.36631 D25 -0.06037 0.00012 0.00000 0.01819 0.01766 -0.04271 D26 3.08665 0.00004 0.00000 0.01579 0.01547 3.10212 D27 3.11984 0.00014 0.00000 0.01155 0.01128 3.13111 D28 -0.01633 0.00007 0.00000 0.00915 0.00909 -0.00724 D29 0.00840 -0.00006 0.00000 -0.00172 -0.00193 0.00646 D30 -3.13322 0.00002 0.00000 0.00167 0.00197 -3.13125 D31 -3.13845 0.00001 0.00000 0.00070 0.00024 -3.13821 D32 0.00312 0.00009 0.00000 0.00409 0.00414 0.00727 D33 0.06856 -0.00013 0.00000 -0.01748 -0.01693 0.05163 D34 -3.12586 0.00017 0.00000 -0.00040 0.00060 -3.12527 D35 -3.07301 -0.00021 0.00000 -0.02098 -0.02104 -3.09405 D36 0.01575 0.00010 0.00000 -0.00390 -0.00351 0.01224 D37 0.57867 0.00199 0.00000 0.16609 0.16511 0.74378 D38 2.22236 0.00195 0.00000 0.17074 0.16998 2.39235 D39 -1.58801 0.00174 0.00000 0.15649 0.15717 -1.43084 D40 -1.60656 0.00194 0.00000 0.15823 0.15770 -1.44886 D41 0.03713 0.00190 0.00000 0.16288 0.16258 0.19971 D42 2.50994 0.00169 0.00000 0.14863 0.14976 2.65971 D43 2.73604 0.00195 0.00000 0.16300 0.16133 2.89736 D44 -1.90346 0.00191 0.00000 0.16765 0.16621 -1.73725 D45 0.56935 0.00170 0.00000 0.15340 0.15339 0.72274 D46 -0.55497 -0.00246 0.00000 -0.17632 -0.17705 -0.73202 D47 -2.28151 -0.00189 0.00000 -0.16795 -0.16767 -2.44918 D48 1.44319 -0.00138 0.00000 -0.13480 -0.13617 1.30703 D49 1.69610 -0.00314 0.00000 -0.16967 -0.17071 1.52540 D50 -0.03044 -0.00256 0.00000 -0.16130 -0.16133 -0.19177 D51 -2.58892 -0.00205 0.00000 -0.12815 -0.12983 -2.71874 D52 -2.73215 -0.00255 0.00000 -0.16319 -0.16317 -2.89533 D53 1.82449 -0.00197 0.00000 -0.15483 -0.15380 1.67069 D54 -0.73399 -0.00146 0.00000 -0.12168 -0.12229 -0.85628 Item Value Threshold Converged? Maximum Force 0.010808 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.749018 0.001800 NO RMS Displacement 0.143767 0.001200 NO Predicted change in Energy=-1.126251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771050 -0.680227 -0.373997 2 6 0 0.800066 0.761839 -0.358537 3 6 0 2.062995 1.413010 0.063221 4 6 0 3.146849 0.707917 0.395852 5 6 0 3.104402 -0.755019 0.404884 6 6 0 1.982185 -1.399666 0.073050 7 6 0 -0.376132 -1.396427 -0.610360 8 6 0 -0.307826 1.532612 -0.547406 9 1 0 2.067323 2.503861 0.058507 10 1 0 4.088518 1.181793 0.671878 11 1 0 4.014579 -1.279856 0.693669 12 1 0 1.921324 -2.488863 0.086711 13 1 0 -1.102421 -1.196437 -1.394737 14 1 0 -1.126933 1.379696 -1.237980 15 1 0 -0.312235 2.556907 -0.179001 16 1 0 -0.417424 -2.436030 -0.283308 17 16 0 -1.708734 -0.097705 0.662916 18 8 0 -2.849361 -0.004781 -0.200982 19 8 0 -1.745269 -0.302624 2.071061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442440 0.000000 3 C 2.498383 1.482192 0.000000 4 C 2.857277 2.465645 1.335118 0.000000 5 C 2.461053 2.862452 2.429323 1.463579 0.000000 6 C 1.477935 2.501155 2.813854 2.429517 1.336059 7 C 1.372893 2.470823 3.781003 4.225177 3.681880 8 C 2.467934 1.362787 2.451114 3.674866 4.217038 9 H 3.464938 2.194199 1.090870 2.122403 3.437413 10 H 3.945449 3.471604 2.127597 1.089719 2.188837 11 H 3.466979 3.950791 3.384918 2.189267 1.089621 12 H 2.192384 3.467352 3.904515 3.437570 2.122999 13 H 2.195058 2.920276 4.353701 4.988896 4.596830 14 H 2.931226 2.206466 3.445268 4.624490 5.015994 15 H 3.419146 2.119367 2.647430 3.964150 4.794077 16 H 2.122154 3.422617 4.592131 4.801011 3.962658 17 S 2.750245 2.841876 4.107046 4.929203 4.864660 18 O 3.686942 3.732405 5.119685 6.067841 6.031353 19 O 3.528846 3.676242 4.634403 5.268808 5.147825 6 7 8 9 10 6 C 0.000000 7 C 2.455345 0.000000 8 C 3.771919 2.930512 0.000000 9 H 3.904482 4.650817 2.636624 0.000000 10 H 3.385139 5.312669 4.575759 2.491851 0.000000 11 H 2.128414 4.581749 5.304095 4.302528 2.462855 12 H 1.090982 2.637732 4.641496 4.994938 4.302658 13 H 3.422061 1.087538 2.965985 5.084427 6.072292 14 H 4.371529 2.943547 1.082225 3.626002 5.557666 15 H 4.580651 3.977311 1.088541 2.391969 4.688450 16 H 2.638023 1.090616 3.978930 5.540156 5.857007 17 S 3.958021 2.254715 2.466852 4.625155 5.936778 18 O 5.036332 2.867252 2.990483 5.525794 7.092532 19 O 4.369149 3.203273 3.505810 5.144180 6.180152 11 12 13 14 15 11 H 0.000000 12 H 2.492351 0.000000 13 H 5.527394 3.606673 0.000000 14 H 6.102428 5.100238 2.581015 0.000000 15 H 5.848386 5.524417 4.023680 1.780729 0.000000 16 H 4.683361 2.368427 1.800302 3.996820 4.995134 17 S 5.844205 4.384857 2.410138 2.476815 3.115445 18 O 7.038458 5.386360 2.428353 2.441086 3.605515 19 O 6.002335 4.707567 3.636470 3.763282 3.910662 16 17 18 19 16 H 0.000000 17 S 2.833829 0.000000 18 O 3.439778 1.433871 0.000000 19 O 3.443493 1.423446 2.543602 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 0.648677 -0.607975 -0.608739 2 6 0 0.725225 0.821478 -0.431428 3 6 0 1.978035 1.370712 0.139276 4 6 0 3.012537 0.589863 0.459619 5 6 0 2.920236 -0.862429 0.303430 6 6 0 1.801884 -1.420713 -0.168440 7 6 0 -0.503432 -1.246672 -0.995450 8 6 0 -0.340739 1.652938 -0.603420 9 1 0 2.019477 2.454526 0.256011 10 1 0 3.948864 0.991986 0.845724 11 1 0 3.790600 -1.452365 0.589288 12 1 0 1.703521 -2.501540 -0.279703 13 1 0 -1.167921 -0.933106 -1.797242 14 1 0 -1.116024 1.609600 -1.357255 15 1 0 -0.335456 2.630486 -0.124574 16 1 0 -0.601775 -2.313073 -0.789147 17 16 0 -1.874409 -0.040401 0.327073 18 8 0 -2.950295 0.192434 -0.591754 19 8 0 -2.012865 -0.395349 1.698584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0425390 0.6663419 0.6104962 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 335.4791787981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.015438 -0.013133 -0.000566 Ang= -2.32 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) = 0.111167352189E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014825887 -0.009324673 0.000815704 2 6 0.015469630 0.006509908 0.001747725 3 6 -0.023230347 0.006466571 -0.005487936 4 6 0.014966361 -0.017368943 0.004720952 5 6 0.015632323 0.016410843 0.004938712 6 6 -0.022753560 -0.004744716 -0.006235917 7 6 -0.003867896 -0.004300130 0.002018743 8 6 -0.007275997 0.004586967 0.003051009 9 1 -0.000358083 -0.000005315 -0.000084346 10 1 0.000195701 -0.000181044 0.000101611 11 1 0.000186318 0.000171983 0.000190874 12 1 -0.000274616 0.000017158 -0.000185391 13 1 0.001204175 0.002182826 -0.001426680 14 1 0.000701634 -0.004449727 -0.000413023 15 1 -0.000681352 0.000668855 -0.001938241 16 1 -0.001466627 -0.000438947 -0.002517589 17 16 -0.005957636 0.003641370 -0.001652546 18 8 -0.001734901 0.000317532 0.001593235 19 8 0.004418987 -0.000160518 0.000763104 ------------------------------------------------------------------- Cartesian Forces: Max 0.023230347 RMS 0.007385955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018738811 RMS 0.003241020 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 --- -0.06725 -0.00183 0.00436 0.00877 0.01107 Eigenvalues --- 0.01131 0.01245 0.01591 0.01739 0.02205 Eigenvalues --- 0.02276 0.02642 0.02706 0.02790 0.02964 Eigenvalues --- 0.03371 0.03443 0.03566 0.04200 0.04416 Eigenvalues --- 0.04834 0.05065 0.05202 0.06206 0.09328 Eigenvalues --- 0.10393 0.10513 0.10906 0.11298 0.11599 Eigenvalues --- 0.15005 0.15296 0.16214 0.24635 0.25709 Eigenvalues --- 0.25768 0.26180 0.26590 0.27048 0.27109 Eigenvalues --- 0.27800 0.28121 0.37848 0.39615 0.46654 Eigenvalues --- 0.50033 0.51312 0.52059 0.53460 0.54295 Eigenvalues --- 0.68638 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.62085 -0.56819 -0.21575 -0.20596 0.18360 D12 D9 A29 A23 D54 1 0.16293 0.15215 0.13941 0.09685 0.08652 RFO step: Lambda0=2.630441678D-05 Lambda=-1.31986791D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.09298056 RMS(Int)= 0.00392633 Iteration 2 RMS(Cart)= 0.00456853 RMS(Int)= 0.00113359 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00113358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72582 0.00601 0.00000 0.03803 0.03792 2.76374 R2 2.79289 -0.00836 0.00000 -0.05793 -0.05785 2.73504 R3 2.59439 0.00646 0.00000 0.01865 0.01986 2.61425 R4 2.80094 -0.00864 0.00000 -0.05870 -0.05892 2.74202 R5 2.57529 0.00754 0.00000 0.03199 0.03085 2.60615 R6 2.52301 0.01874 0.00000 0.06310 0.06300 2.58601 R7 2.06145 -0.00001 0.00000 -0.00203 -0.00203 2.05941 R8 2.76576 -0.00791 0.00000 -0.04811 -0.04798 2.71779 R9 2.05927 0.00012 0.00000 -0.00111 -0.00111 2.05816 R10 2.52479 0.01860 0.00000 0.06255 0.06277 2.58756 R11 2.05908 0.00012 0.00000 -0.00107 -0.00107 2.05801 R12 2.06166 0.00000 0.00000 -0.00215 -0.00215 2.05951 R13 2.05515 0.00063 0.00000 -0.00022 -0.00022 2.05493 R14 2.06097 -0.00028 0.00000 -0.00931 -0.00931 2.05165 R15 4.26079 0.00379 0.00000 0.13919 0.13783 4.39863 R16 2.04511 0.00036 0.00000 0.00553 0.00553 2.05064 R17 2.05704 -0.00002 0.00000 -0.00228 -0.00228 2.05477 R18 4.66168 -0.00152 0.00000 -0.16432 -0.16305 4.49863 R19 2.70962 0.00044 0.00000 0.00022 0.00022 2.70984 R20 2.68992 0.00066 0.00000 0.00224 0.00224 2.69217 A1 2.05662 0.00136 0.00000 0.00714 0.00646 2.06307 A2 2.14146 -0.00244 0.00000 -0.04606 -0.04628 2.09518 A3 2.07474 0.00095 0.00000 0.03808 0.03899 2.11373 A4 2.04812 0.00185 0.00000 0.00710 0.00821 2.05633 A5 2.15029 -0.00163 0.00000 -0.03115 -0.03347 2.11682 A6 2.07562 -0.00033 0.00000 0.02407 0.02515 2.10077 A7 2.13009 -0.00055 0.00000 -0.00754 -0.00807 2.12202 A8 2.02804 -0.00011 0.00000 0.02197 0.02221 2.05024 A9 2.12464 0.00067 0.00000 -0.01414 -0.01388 2.11076 A10 2.10119 -0.00117 0.00000 0.00100 0.00079 2.10198 A11 2.13526 0.00085 0.00000 -0.01772 -0.01761 2.11765 A12 2.04673 0.00032 0.00000 0.01671 0.01681 2.06354 A13 2.10031 -0.00108 0.00000 0.00074 0.00087 2.10118 A14 2.04752 0.00027 0.00000 0.01668 0.01661 2.06413 A15 2.13535 0.00081 0.00000 -0.01742 -0.01749 2.11786 A16 2.12771 -0.00041 0.00000 -0.00734 -0.00734 2.12037 A17 2.03092 -0.00013 0.00000 0.02022 0.02019 2.05112 A18 2.12405 0.00054 0.00000 -0.01251 -0.01256 2.11149 A19 2.19725 -0.00023 0.00000 -0.01104 -0.01087 2.18638 A20 2.06835 -0.00034 0.00000 0.02030 0.01963 2.08798 A21 1.66710 0.00096 0.00000 -0.05081 -0.05141 1.61568 A22 1.94582 0.00016 0.00000 0.00313 0.00320 1.94902 A23 1.47733 -0.00046 0.00000 0.01306 0.01065 1.48797 A24 1.93621 0.00045 0.00000 0.00817 0.01106 1.94728 A25 2.24443 -0.00068 0.00000 -0.02470 -0.02653 2.21790 A26 2.08127 -0.00065 0.00000 -0.00047 0.00066 2.08194 A27 1.59068 0.00177 0.00000 0.00856 0.00545 1.59613 A28 1.92394 0.00127 0.00000 0.01382 0.01371 1.93765 A29 1.35909 -0.00174 0.00000 0.04850 0.05184 1.41093 A30 2.04152 -0.00016 0.00000 -0.02686 -0.02654 2.01498 A31 1.33663 0.00104 0.00000 -0.02094 -0.02495 1.31167 A32 1.73883 0.00061 0.00000 0.04117 0.04201 1.78084 A33 2.08391 -0.00106 0.00000 -0.00461 -0.00476 2.07915 A34 1.68436 -0.00003 0.00000 0.03897 0.03924 1.72360 A35 2.20816 -0.00082 0.00000 -0.03661 -0.03519 2.17297 A36 2.19559 0.00058 0.00000 -0.01033 -0.01103 2.18456 D1 0.03488 0.00014 0.00000 -0.00194 -0.00086 0.03402 D2 -2.95996 0.00113 0.00000 -0.00423 -0.00230 -2.96226 D3 3.02034 -0.00074 0.00000 -0.00453 -0.00324 3.01710 D4 0.02550 0.00025 0.00000 -0.00682 -0.00469 0.02081 D5 -0.07170 -0.00018 0.00000 0.01536 0.01445 -0.05724 D6 3.10342 -0.00035 0.00000 0.00311 0.00263 3.10605 D7 -3.06329 0.00098 0.00000 0.02549 0.02473 -3.03856 D8 0.11183 0.00081 0.00000 0.01324 0.01291 0.12474 D9 0.79095 0.00090 0.00000 -0.06670 -0.06562 0.72533 D10 -2.78391 -0.00024 0.00000 -0.02969 -0.02822 -2.81213 D11 -0.73399 0.00080 0.00000 -0.04557 -0.04176 -0.77575 D12 -2.50832 0.00004 0.00000 -0.07206 -0.07114 -2.57946 D13 0.20000 -0.00110 0.00000 -0.03505 -0.03373 0.16627 D14 2.24992 -0.00006 0.00000 -0.05092 -0.04727 2.20265 D15 0.02031 0.00013 0.00000 -0.01058 -0.01120 0.00911 D16 3.13135 0.00032 0.00000 0.00006 0.00009 3.13145 D17 3.02165 -0.00094 0.00000 -0.01315 -0.01486 3.00679 D18 -0.15049 -0.00074 0.00000 -0.00251 -0.00357 -0.15406 D19 -0.68864 0.00052 0.00000 0.02665 0.02749 -0.66115 D20 2.75697 0.00061 0.00000 0.07425 0.07381 2.83078 D21 0.62634 -0.00015 0.00000 0.10104 0.10187 0.72821 D22 2.60190 0.00135 0.00000 0.02577 0.02752 2.62942 D23 -0.23568 0.00144 0.00000 0.07337 0.07384 -0.16184 D24 -2.36631 0.00068 0.00000 0.10016 0.10190 -2.26441 D25 -0.04271 -0.00014 0.00000 0.01148 0.01126 -0.03145 D26 3.10212 0.00009 0.00000 0.01484 0.01499 3.11711 D27 3.13111 -0.00033 0.00000 -0.00037 -0.00105 3.13006 D28 -0.00724 -0.00011 0.00000 0.00299 0.00268 -0.00456 D29 0.00646 0.00011 0.00000 0.00199 0.00242 0.00888 D30 -3.13125 0.00023 0.00000 0.00417 0.00443 -3.12681 D31 -3.13821 -0.00010 0.00000 -0.00126 -0.00126 -3.13947 D32 0.00727 0.00001 0.00000 0.00092 0.00075 0.00802 D33 0.05163 0.00004 0.00000 -0.01545 -0.01528 0.03635 D34 -3.12527 0.00020 0.00000 -0.00192 -0.00242 -3.12769 D35 -3.09405 -0.00008 0.00000 -0.01766 -0.01728 -3.11132 D36 0.01224 0.00008 0.00000 -0.00413 -0.00442 0.00782 D37 0.74378 0.00133 0.00000 0.09713 0.09801 0.84179 D38 2.39235 0.00132 0.00000 0.12514 0.12492 2.51727 D39 -1.43084 0.00184 0.00000 0.15064 0.15132 -1.27952 D40 -1.44886 0.00163 0.00000 0.10521 0.10568 -1.34318 D41 0.19971 0.00162 0.00000 0.13323 0.13259 0.33230 D42 2.65971 0.00214 0.00000 0.15873 0.15899 2.81870 D43 2.89736 0.00160 0.00000 0.09660 0.09754 2.99490 D44 -1.73725 0.00159 0.00000 0.12462 0.12445 -1.61280 D45 0.72274 0.00212 0.00000 0.15012 0.15085 0.87360 D46 -0.73202 -0.00072 0.00000 -0.09675 -0.09657 -0.82858 D47 -2.44918 -0.00144 0.00000 -0.12878 -0.12856 -2.57775 D48 1.30703 -0.00139 0.00000 -0.12128 -0.12162 1.18540 D49 1.52540 -0.00163 0.00000 -0.13182 -0.13118 1.39421 D50 -0.19177 -0.00235 0.00000 -0.16385 -0.16318 -0.35495 D51 -2.71874 -0.00230 0.00000 -0.15635 -0.15624 -2.87499 D52 -2.89533 -0.00100 0.00000 -0.09171 -0.09118 -2.98651 D53 1.67069 -0.00172 0.00000 -0.12375 -0.12318 1.54751 D54 -0.85628 -0.00168 0.00000 -0.11624 -0.11624 -0.97252 Item Value Threshold Converged? Maximum Force 0.018739 0.000450 NO RMS Force 0.003241 0.000300 NO Maximum Displacement 0.469034 0.001800 NO RMS Displacement 0.093658 0.001200 NO Predicted change in Energy=-8.873348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797070 -0.715682 -0.412430 2 6 0 0.805929 0.746379 -0.377344 3 6 0 2.015121 1.405455 0.079734 4 6 0 3.120649 0.692961 0.457671 5 6 0 3.099088 -0.745034 0.447666 6 6 0 1.975040 -1.418173 0.049773 7 6 0 -0.374063 -1.394592 -0.697618 8 6 0 -0.343473 1.475086 -0.600532 9 1 0 2.018882 2.495144 0.094394 10 1 0 4.033783 1.192313 0.778664 11 1 0 3.993842 -1.276491 0.768616 12 1 0 1.943739 -2.507567 0.050685 13 1 0 -1.094062 -1.111131 -1.461643 14 1 0 -1.131108 1.252635 -1.313066 15 1 0 -0.382311 2.515998 -0.288611 16 1 0 -0.466062 -2.442519 -0.429103 17 16 0 -1.629202 -0.035779 0.715260 18 8 0 -2.872839 0.062852 0.008186 19 8 0 -1.497067 -0.191861 2.125139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462509 0.000000 3 C 2.495014 1.451015 0.000000 4 C 2.853133 2.461306 1.368458 0.000000 5 C 2.457624 2.857190 2.436178 1.438191 0.000000 6 C 1.447321 2.496905 2.824072 2.436326 1.369277 7 C 1.383403 2.465505 3.762013 4.231498 3.714348 8 C 2.477032 1.379113 2.455723 3.705624 4.228343 9 H 3.472621 2.179901 1.089794 2.143298 3.433716 10 H 3.941505 3.457492 2.146842 1.089130 2.176357 11 H 3.453799 3.945633 3.403341 2.176670 1.089054 12 H 2.177195 3.473613 3.913781 3.434259 2.144516 13 H 2.198547 2.869846 4.286731 4.970140 4.621904 14 H 2.898843 2.209974 3.444126 4.639632 4.998543 15 H 3.442387 2.133387 2.667708 4.018847 4.826653 16 H 2.139568 3.433615 4.606744 4.845833 4.044809 17 S 2.760571 2.781262 3.970156 4.812328 4.788672 18 O 3.775085 3.761540 5.069502 6.043258 6.042329 19 O 3.460739 3.527961 4.366985 4.988653 4.923876 6 7 8 9 10 6 C 0.000000 7 C 2.465246 0.000000 8 C 3.764220 2.871483 0.000000 9 H 3.913817 4.635031 2.665363 0.000000 10 H 3.403578 5.319830 4.598099 2.495080 0.000000 11 H 2.147643 4.608946 5.315830 4.310484 2.469148 12 H 1.089844 2.677850 4.638637 5.003467 4.311305 13 H 3.434828 1.087420 2.827263 5.011675 6.051415 14 H 4.317257 2.821295 1.085154 3.667044 5.572708 15 H 4.598838 3.931930 1.087337 2.431636 4.732136 16 H 2.690276 1.085687 3.923270 5.552433 5.909257 17 S 3.917199 2.327653 2.380572 4.483254 5.794966 18 O 5.069231 2.977614 2.960175 5.463736 7.040650 19 O 4.226880 3.267362 3.396877 4.868862 5.858262 11 12 13 14 15 11 H 0.000000 12 H 2.496777 0.000000 13 H 5.557712 3.669524 0.000000 14 H 6.082351 5.045159 2.368721 0.000000 15 H 5.886546 5.546336 3.877971 1.790612 0.000000 16 H 4.762867 2.457961 1.798087 3.857181 4.961214 17 S 5.758545 4.395146 2.486295 2.454020 3.012318 18 O 7.037287 5.459697 2.588954 2.488959 3.508382 19 O 5.759050 4.637348 3.724577 3.747233 3.794914 16 17 18 19 16 H 0.000000 17 S 2.907724 0.000000 18 O 3.501526 1.433986 0.000000 19 O 3.557047 1.424633 2.537542 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 0.672135 -0.672275 -0.635853 2 6 0 0.687746 0.785545 -0.519887 3 6 0 1.865828 1.406432 0.056366 4 6 0 2.937412 0.663212 0.471105 5 6 0 2.907515 -0.771814 0.380554 6 6 0 1.810098 -1.410829 -0.131556 7 6 0 -0.480236 -1.322705 -1.039322 8 6 0 -0.438416 1.536980 -0.782675 9 1 0 1.875439 2.493615 0.131153 10 1 0 3.828770 1.135039 0.882281 11 1 0 3.774019 -1.329027 0.733714 12 1 0 1.771919 -2.498284 -0.192746 13 1 0 -1.142739 -0.990779 -1.835185 14 1 0 -1.175218 1.361656 -1.559813 15 1 0 -0.492575 2.559720 -0.417477 16 1 0 -0.597575 -2.382698 -0.835949 17 16 0 -1.823292 -0.030070 0.354689 18 8 0 -3.013304 0.119541 -0.431314 19 8 0 -1.791929 -0.263967 1.759640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0067469 0.6815408 0.6328544 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2103848556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 0.032173 -0.008766 -0.010112 Ang= 3.99 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) = 0.674784101210E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005424292 0.006604577 -0.003829869 2 6 -0.001365782 -0.005175209 -0.004549432 3 6 0.011369117 -0.005429216 0.005432445 4 6 -0.009974270 0.008304374 -0.003206994 5 6 -0.010518993 -0.008122011 -0.003416773 6 6 0.012194285 0.004599038 0.005358634 7 6 0.000635728 0.003035185 0.006410014 8 6 0.000526593 -0.002658928 0.006139232 9 1 0.000268975 -0.000222522 -0.000037040 10 1 -0.000205041 0.000178602 -0.000232630 11 1 -0.000238461 -0.000183673 -0.000203139 12 1 0.000353652 0.000175725 -0.000141127 13 1 0.001376366 0.001909326 0.001013231 14 1 0.002282067 -0.002066807 -0.000898702 15 1 -0.001182941 -0.000273688 -0.000733474 16 1 -0.000576661 -0.000491290 -0.001325807 17 16 -0.005234052 0.000051926 -0.006629837 18 8 0.000725029 -0.000550157 0.001137916 19 8 0.004988683 0.000314746 -0.000286648 ------------------------------------------------------------------- Cartesian Forces: Max 0.012194285 RMS 0.004406803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012730362 RMS 0.002107046 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 --- -0.06700 -0.00078 0.00435 0.00873 0.01114 Eigenvalues --- 0.01145 0.01248 0.01598 0.01733 0.02204 Eigenvalues --- 0.02314 0.02644 0.02715 0.02797 0.02964 Eigenvalues --- 0.03385 0.03436 0.03558 0.04202 0.04436 Eigenvalues --- 0.04851 0.05060 0.05204 0.06247 0.09710 Eigenvalues --- 0.10253 0.10513 0.10906 0.11338 0.11554 Eigenvalues --- 0.14998 0.15308 0.16192 0.25703 0.25739 Eigenvalues --- 0.25899 0.26175 0.26931 0.27034 0.27261 Eigenvalues --- 0.27963 0.28122 0.37477 0.39856 0.46661 Eigenvalues --- 0.50035 0.51314 0.51999 0.53469 0.54299 Eigenvalues --- 0.69233 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.63036 -0.55980 -0.21457 -0.20600 0.17919 D12 D9 A29 A23 D14 1 0.16017 0.15118 0.14257 0.09268 0.08162 RFO step: Lambda0=8.450247881D-05 Lambda=-7.00106407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.10755558 RMS(Int)= 0.01041014 Iteration 2 RMS(Cart)= 0.01063367 RMS(Int)= 0.00156001 Iteration 3 RMS(Cart)= 0.00013030 RMS(Int)= 0.00155446 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00155446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76374 -0.00663 0.00000 -0.04042 -0.04156 2.72219 R2 2.73504 0.00256 0.00000 0.03432 0.03421 2.76925 R3 2.61425 -0.00328 0.00000 -0.01126 -0.01073 2.60352 R4 2.74202 0.00197 0.00000 0.02679 0.02651 2.76853 R5 2.60615 -0.00216 0.00000 -0.00471 -0.00597 2.60017 R6 2.58601 -0.01238 0.00000 -0.05359 -0.05347 2.53254 R7 2.05941 -0.00022 0.00000 -0.00019 -0.00019 2.05923 R8 2.71779 0.00241 0.00000 0.03346 0.03387 2.75166 R9 2.05816 -0.00016 0.00000 0.00153 0.00153 2.05969 R10 2.58756 -0.01273 0.00000 -0.05458 -0.05427 2.53329 R11 2.05801 -0.00017 0.00000 0.00169 0.00169 2.05970 R12 2.05951 -0.00019 0.00000 0.00010 0.00010 2.05960 R13 2.05493 -0.00113 0.00000 -0.00329 -0.00329 2.05164 R14 2.05165 0.00020 0.00000 -0.00533 -0.00533 2.04632 R15 4.39863 -0.00446 0.00000 0.06360 0.06328 4.46191 R16 2.05064 -0.00064 0.00000 0.00571 0.00571 2.05635 R17 2.05477 -0.00043 0.00000 -0.00633 -0.00633 2.04844 R18 4.49863 -0.00309 0.00000 -0.10001 -0.09881 4.39982 R19 2.70984 -0.00123 0.00000 -0.00789 -0.00789 2.70195 R20 2.69217 0.00014 0.00000 0.00051 0.00051 2.69268 A1 2.06307 -0.00079 0.00000 -0.00255 -0.00296 2.06011 A2 2.09518 0.00120 0.00000 -0.00625 -0.00795 2.08723 A3 2.11373 -0.00049 0.00000 0.00528 0.00719 2.12091 A4 2.05633 -0.00040 0.00000 0.00798 0.00891 2.06525 A5 2.11682 -0.00091 0.00000 -0.03443 -0.03759 2.07923 A6 2.10077 0.00123 0.00000 0.02405 0.02610 2.12687 A7 2.12202 -0.00011 0.00000 -0.00857 -0.00925 2.11278 A8 2.05024 0.00030 0.00000 -0.00830 -0.00797 2.04228 A9 2.11076 -0.00019 0.00000 0.01687 0.01721 2.12797 A10 2.10198 0.00063 0.00000 0.00419 0.00417 2.10614 A11 2.11765 -0.00060 0.00000 0.00957 0.00959 2.12723 A12 2.06354 -0.00002 0.00000 -0.01375 -0.01374 2.04980 A13 2.10118 0.00068 0.00000 0.00555 0.00573 2.10691 A14 2.06413 -0.00003 0.00000 -0.01455 -0.01465 2.04949 A15 2.11786 -0.00065 0.00000 0.00899 0.00890 2.12677 A16 2.12037 -0.00001 0.00000 -0.00551 -0.00588 2.11449 A17 2.05112 0.00028 0.00000 -0.00966 -0.00949 2.04163 A18 2.11149 -0.00028 0.00000 0.01532 0.01549 2.12698 A19 2.18638 -0.00084 0.00000 -0.03499 -0.03615 2.15023 A20 2.08798 0.00015 0.00000 0.03576 0.03569 2.12367 A21 1.61568 0.00120 0.00000 -0.03934 -0.03917 1.57651 A22 1.94902 0.00054 0.00000 0.01481 0.01501 1.96403 A23 1.48797 -0.00117 0.00000 -0.02123 -0.02319 1.46478 A24 1.94728 0.00007 0.00000 0.01152 0.01236 1.95964 A25 2.21790 -0.00134 0.00000 -0.05718 -0.05871 2.15919 A26 2.08194 0.00044 0.00000 0.03545 0.03629 2.11823 A27 1.59613 0.00127 0.00000 -0.00788 -0.00931 1.58683 A28 1.93765 0.00067 0.00000 0.01272 0.01332 1.95097 A29 1.41093 -0.00040 0.00000 0.06030 0.06382 1.47475 A30 2.01498 -0.00072 0.00000 -0.04520 -0.04520 1.96978 A31 1.31167 -0.00118 0.00000 -0.03297 -0.03694 1.27473 A32 1.78084 0.00061 0.00000 0.07435 0.07541 1.85625 A33 2.07915 -0.00083 0.00000 -0.05350 -0.06249 2.01666 A34 1.72360 0.00157 0.00000 0.11955 0.12007 1.84367 A35 2.17297 -0.00207 0.00000 -0.12876 -0.13224 2.04074 A36 2.18456 0.00118 0.00000 0.02090 0.02462 2.20918 D1 0.03402 -0.00039 0.00000 -0.02961 -0.02895 0.00507 D2 -2.96226 0.00012 0.00000 -0.01306 -0.01269 -2.97495 D3 3.01710 -0.00095 0.00000 -0.05380 -0.05238 2.96472 D4 0.02081 -0.00044 0.00000 -0.03724 -0.03611 -0.01530 D5 -0.05724 0.00014 0.00000 0.02659 0.02604 -0.03121 D6 3.10605 0.00013 0.00000 0.01846 0.01834 3.12439 D7 -3.03856 0.00054 0.00000 0.05215 0.05140 -2.98716 D8 0.12474 0.00054 0.00000 0.04401 0.04370 0.16844 D9 0.72533 -0.00005 0.00000 -0.07200 -0.07131 0.65402 D10 -2.81213 -0.00041 0.00000 -0.01827 -0.01809 -2.83022 D11 -0.77575 0.00052 0.00000 -0.01838 -0.01800 -0.79375 D12 -2.57946 -0.00065 0.00000 -0.09766 -0.09658 -2.67604 D13 0.16627 -0.00101 0.00000 -0.04393 -0.04336 0.12291 D14 2.20265 -0.00008 0.00000 -0.04403 -0.04327 2.15938 D15 0.00911 0.00037 0.00000 0.01576 0.01546 0.02458 D16 3.13145 0.00019 0.00000 0.01572 0.01581 -3.13593 D17 3.00679 -0.00031 0.00000 -0.00570 -0.00683 2.99996 D18 -0.15406 -0.00049 0.00000 -0.00575 -0.00649 -0.16055 D19 -0.66115 -0.00091 0.00000 0.02153 0.02284 -0.63831 D20 2.83078 -0.00017 0.00000 0.05104 0.05112 2.88190 D21 0.72821 -0.00030 0.00000 0.09786 0.09948 0.82769 D22 2.62942 -0.00025 0.00000 0.03999 0.04137 2.67079 D23 -0.16184 0.00049 0.00000 0.06950 0.06965 -0.09219 D24 -2.26441 0.00036 0.00000 0.11632 0.11801 -2.14640 D25 -0.03145 -0.00018 0.00000 0.00247 0.00244 -0.02901 D26 3.11711 -0.00024 0.00000 0.00082 0.00103 3.11814 D27 3.13006 -0.00001 0.00000 0.00280 0.00237 3.13243 D28 -0.00456 -0.00006 0.00000 0.00115 0.00097 -0.00359 D29 0.00888 -0.00009 0.00000 -0.00683 -0.00647 0.00241 D30 -3.12681 -0.00005 0.00000 -0.00548 -0.00530 -3.13212 D31 -3.13947 -0.00003 0.00000 -0.00514 -0.00504 3.13868 D32 0.00802 0.00000 0.00000 -0.00380 -0.00387 0.00415 D33 0.03635 0.00011 0.00000 -0.00823 -0.00817 0.02818 D34 -3.12769 0.00012 0.00000 -0.00013 -0.00042 -3.12811 D35 -3.11132 0.00007 0.00000 -0.00970 -0.00948 -3.12080 D36 0.00782 0.00008 0.00000 -0.00160 -0.00172 0.00610 D37 0.84179 -0.00140 0.00000 0.05684 0.05818 0.89997 D38 2.51727 -0.00012 0.00000 0.15821 0.15907 2.67633 D39 -1.27952 0.00157 0.00000 0.22214 0.22005 -1.05947 D40 -1.34318 -0.00048 0.00000 0.08912 0.08994 -1.25324 D41 0.33230 0.00081 0.00000 0.19049 0.19082 0.52313 D42 2.81870 0.00249 0.00000 0.25442 0.25181 3.07051 D43 2.99490 -0.00060 0.00000 0.08073 0.08219 3.07709 D44 -1.61280 0.00068 0.00000 0.18210 0.18307 -1.42973 D45 0.87360 0.00236 0.00000 0.24603 0.24406 1.11765 D46 -0.82858 0.00079 0.00000 -0.07868 -0.08009 -0.90867 D47 -2.57775 0.00066 0.00000 -0.12355 -0.12389 -2.70164 D48 1.18540 -0.00104 0.00000 -0.16879 -0.16491 1.02049 D49 1.39421 -0.00077 0.00000 -0.14089 -0.14237 1.25185 D50 -0.35495 -0.00090 0.00000 -0.18576 -0.18617 -0.54112 D51 -2.87499 -0.00260 0.00000 -0.23100 -0.22719 -3.10218 D52 -2.98651 -0.00021 0.00000 -0.09949 -0.10152 -3.08803 D53 1.54751 -0.00034 0.00000 -0.14437 -0.14533 1.40218 D54 -0.97252 -0.00204 0.00000 -0.18960 -0.18635 -1.15887 Item Value Threshold Converged? Maximum Force 0.012730 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.689600 0.001800 NO RMS Displacement 0.113313 0.001200 NO Predicted change in Energy=-5.672967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795872 -0.709331 -0.464217 2 6 0 0.803721 0.730109 -0.409027 3 6 0 1.991714 1.398812 0.127503 4 6 0 3.058107 0.694765 0.531430 5 6 0 3.050044 -0.760447 0.480826 6 6 0 1.977281 -1.423898 0.026836 7 6 0 -0.374276 -1.372292 -0.763143 8 6 0 -0.358492 1.416975 -0.674964 9 1 0 1.972499 2.487714 0.164390 10 1 0 3.957019 1.179187 0.912564 11 1 0 3.942028 -1.279919 0.830829 12 1 0 1.946262 -2.512807 -0.007641 13 1 0 -1.096298 -1.006913 -1.486938 14 1 0 -1.084321 1.108445 -1.424701 15 1 0 -0.466139 2.464553 -0.418026 16 1 0 -0.504088 -2.424442 -0.542400 17 16 0 -1.557833 0.010551 0.740829 18 8 0 -2.907998 0.052186 0.272127 19 8 0 -1.132146 -0.053251 2.099165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440518 0.000000 3 C 2.494882 1.465044 0.000000 4 C 2.842624 2.442942 1.340162 0.000000 5 C 2.444793 2.838937 2.430494 1.456114 0.000000 6 C 1.465424 2.491378 2.824542 2.431365 1.340558 7 C 1.377723 2.435809 3.751024 4.210689 3.694291 8 C 2.428609 1.375953 2.483495 3.694607 4.206558 9 H 3.464202 2.187242 1.089696 2.127893 3.436828 10 H 3.931269 3.448415 2.127671 1.089941 2.184303 11 H 3.449785 3.927649 3.387329 2.184110 1.089949 12 H 2.187324 3.461648 3.914217 3.437341 2.127839 13 H 2.171364 2.790916 4.234354 4.922256 4.596194 14 H 2.786029 2.177024 3.457693 4.599705 4.921053 15 H 3.415896 2.149633 2.733943 4.056344 4.855111 16 H 2.153512 3.417505 4.614658 4.855079 4.055579 17 S 2.740491 2.723393 3.860404 4.671070 4.679164 18 O 3.852371 3.834111 5.083453 6.006210 6.016827 19 O 3.273930 3.263780 3.969186 4.536027 4.539809 6 7 8 9 10 6 C 0.000000 7 C 2.481240 0.000000 8 C 3.744184 2.790705 0.000000 9 H 3.914033 4.611651 2.698984 0.000000 10 H 3.388204 5.298883 4.604392 2.492053 0.000000 11 H 2.127760 4.602147 5.294820 4.303283 2.460510 12 H 1.089895 2.693780 4.604388 5.003548 4.303573 13 H 3.451417 1.085679 2.660619 4.935263 6.006052 14 H 4.230027 2.663809 1.088175 3.711030 5.557240 15 H 4.613920 3.853431 1.083986 2.507329 4.794472 16 H 2.735381 1.082865 3.846460 5.546378 5.916463 17 S 3.881296 2.361142 2.328286 4.351076 5.639929 18 O 5.109300 3.085558 3.042961 5.455516 6.986327 19 O 3.980170 3.241456 3.233558 4.454064 5.369035 11 12 13 14 15 11 H 0.000000 12 H 2.491210 0.000000 13 H 5.552595 3.703135 0.000000 14 H 6.004655 4.930107 2.116307 0.000000 15 H 5.917149 5.546369 3.686564 1.798492 0.000000 16 H 4.792038 2.509579 1.803401 3.687332 4.890724 17 S 5.649945 4.382490 2.492226 2.473682 2.925212 18 O 7.000679 5.497390 2.738295 2.705680 3.501214 19 O 5.372209 4.468180 3.710915 3.710721 3.622037 16 17 18 19 16 H 0.000000 17 S 2.947244 0.000000 18 O 3.546256 1.429812 0.000000 19 O 3.604839 1.424906 2.550066 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 0.655982 -0.729484 -0.642647 2 6 0 0.643836 0.710977 -0.646758 3 6 0 1.785778 1.417537 -0.061012 4 6 0 2.830780 0.745522 0.441383 5 6 0 2.842586 -0.710515 0.450706 6 6 0 1.810049 -1.406857 -0.045349 7 6 0 -0.484057 -1.420411 -0.990571 8 6 0 -0.505769 1.370082 -1.017208 9 1 0 1.751819 2.506661 -0.070634 10 1 0 3.696746 1.257600 0.860726 11 1 0 3.715081 -1.202765 0.880159 12 1 0 1.793728 -2.496596 -0.036646 13 1 0 -1.160321 -1.094898 -1.775050 14 1 0 -1.176471 1.021202 -1.799873 15 1 0 -0.642157 2.425612 -0.811586 16 1 0 -0.616371 -2.464452 -0.735483 17 16 0 -1.780809 0.005584 0.373235 18 8 0 -3.097116 0.009182 -0.185052 19 8 0 -1.445912 0.002967 1.758223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047891 0.7070094 0.6630158 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 338.3544844386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998461 0.053257 -0.014116 -0.006358 Ang= 6.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.510387038872E-02 A.U. after 18 cycles NFock= 17 Conv=0.79D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005323731 -0.013336255 0.001453827 2 6 0.006993077 0.011026539 -0.000994731 3 6 -0.017307540 0.006657227 -0.006883001 4 6 0.013812711 -0.011800762 0.005186216 5 6 0.013489270 0.010940338 0.005906579 6 6 -0.016731677 -0.006087063 -0.006820445 7 6 -0.001785118 0.001461000 0.004657965 8 6 -0.003357693 0.002318197 0.003312696 9 1 -0.000435483 0.000309070 -0.000116896 10 1 0.000395844 -0.000249124 0.000201021 11 1 0.000427190 0.000222717 0.000128800 12 1 -0.000325874 -0.000239753 -0.000320119 13 1 -0.000757883 -0.001097690 -0.000534944 14 1 0.000360944 0.000839387 -0.000318170 15 1 0.000108972 0.000091320 0.000075902 16 1 0.000740764 -0.000298501 -0.001018317 17 16 -0.004784322 -0.001042387 -0.003761236 18 8 0.001564546 -0.000036533 0.000043713 19 8 0.002268543 0.000322271 -0.000198861 ------------------------------------------------------------------- Cartesian Forces: Max 0.017307540 RMS 0.005825410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017652582 RMS 0.002758019 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 --- -0.06663 0.00228 0.00476 0.00912 0.01122 Eigenvalues --- 0.01160 0.01249 0.01594 0.01728 0.02201 Eigenvalues --- 0.02313 0.02643 0.02711 0.02795 0.02962 Eigenvalues --- 0.03331 0.03409 0.03561 0.04197 0.04439 Eigenvalues --- 0.04883 0.05048 0.05203 0.06246 0.09733 Eigenvalues --- 0.10101 0.10610 0.10906 0.11359 0.11525 Eigenvalues --- 0.14977 0.15313 0.16104 0.25707 0.25758 Eigenvalues --- 0.26125 0.26170 0.27000 0.27015 0.27540 Eigenvalues --- 0.28122 0.28432 0.37132 0.39895 0.46561 Eigenvalues --- 0.50036 0.51314 0.51915 0.53460 0.54298 Eigenvalues --- 0.69776 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 0.63751 0.55443 0.21209 0.20611 -0.17476 D12 D9 A29 A23 D14 1 -0.15594 -0.14932 -0.14753 -0.08757 -0.08338 RFO step: Lambda0=1.775854671D-04 Lambda=-3.97115031D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03892484 RMS(Int)= 0.00155586 Iteration 2 RMS(Cart)= 0.00143546 RMS(Int)= 0.00056588 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00056588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72219 0.01083 0.00000 0.06051 0.06037 2.78255 R2 2.76925 -0.00378 0.00000 -0.03518 -0.03517 2.73409 R3 2.60352 0.00128 0.00000 -0.00607 -0.00574 2.59778 R4 2.76853 -0.00418 0.00000 -0.03636 -0.03637 2.73216 R5 2.60017 0.00345 0.00000 0.00224 0.00178 2.60195 R6 2.53254 0.01765 0.00000 0.05212 0.05211 2.58464 R7 2.05923 0.00031 0.00000 -0.00038 -0.00038 2.05885 R8 2.75166 -0.00326 0.00000 -0.03387 -0.03387 2.71778 R9 2.05969 0.00029 0.00000 -0.00125 -0.00125 2.05844 R10 2.53329 0.01698 0.00000 0.05026 0.05027 2.58356 R11 2.05970 0.00028 0.00000 -0.00110 -0.00110 2.05860 R12 2.05960 0.00026 0.00000 -0.00072 -0.00072 2.05888 R13 2.05164 0.00049 0.00000 0.00565 0.00565 2.05729 R14 2.04632 -0.00001 0.00000 0.00172 0.00172 2.04804 R15 4.46191 -0.00080 0.00000 -0.06246 -0.06251 4.39940 R16 2.05635 -0.00026 0.00000 -0.00113 -0.00113 2.05522 R17 2.04844 0.00010 0.00000 -0.00323 -0.00323 2.04520 R18 4.39982 0.00026 0.00000 0.12971 0.12992 4.52974 R19 2.70195 -0.00149 0.00000 -0.00805 -0.00805 2.69391 R20 2.69268 0.00047 0.00000 -0.00026 -0.00026 2.69243 A1 2.06011 0.00099 0.00000 -0.00126 -0.00144 2.05867 A2 2.08723 -0.00085 0.00000 -0.00735 -0.00700 2.08023 A3 2.12091 -0.00023 0.00000 0.00689 0.00670 2.12761 A4 2.06525 0.00048 0.00000 -0.00550 -0.00548 2.05977 A5 2.07923 -0.00035 0.00000 -0.00581 -0.00652 2.07272 A6 2.12687 -0.00027 0.00000 0.00464 0.00442 2.13129 A7 2.11278 0.00018 0.00000 0.00598 0.00598 2.11875 A8 2.04228 -0.00055 0.00000 0.00796 0.00796 2.05024 A9 2.12797 0.00037 0.00000 -0.01398 -0.01398 2.11399 A10 2.10614 -0.00081 0.00000 -0.00164 -0.00165 2.10450 A11 2.12723 0.00084 0.00000 -0.01021 -0.01021 2.11703 A12 2.04980 -0.00003 0.00000 0.01184 0.01184 2.06164 A13 2.10691 -0.00092 0.00000 -0.00215 -0.00213 2.10478 A14 2.04949 0.00004 0.00000 0.01197 0.01196 2.06145 A15 2.12677 0.00088 0.00000 -0.00983 -0.00984 2.11693 A16 2.11449 0.00007 0.00000 0.00453 0.00457 2.11905 A17 2.04163 -0.00046 0.00000 0.00918 0.00916 2.05079 A18 2.12698 0.00040 0.00000 -0.01373 -0.01376 2.11322 A19 2.15023 0.00087 0.00000 -0.00385 -0.00360 2.14662 A20 2.12367 -0.00095 0.00000 0.00311 0.00142 2.12510 A21 1.57651 0.00093 0.00000 0.03717 0.03725 1.61376 A22 1.96403 -0.00027 0.00000 -0.01441 -0.01425 1.94978 A23 1.46478 -0.00094 0.00000 -0.02338 -0.02320 1.44159 A24 1.95964 0.00132 0.00000 0.02858 0.02787 1.98751 A25 2.15919 -0.00012 0.00000 -0.01529 -0.01554 2.14365 A26 2.11823 -0.00001 0.00000 0.01634 0.01652 2.13474 A27 1.58683 0.00012 0.00000 0.00452 0.00481 1.59163 A28 1.95097 -0.00005 0.00000 0.00156 0.00154 1.95251 A29 1.47475 -0.00074 0.00000 -0.02047 -0.02030 1.45445 A30 1.96978 0.00108 0.00000 0.00242 0.00172 1.97150 A31 1.27473 0.00302 0.00000 -0.00282 -0.00370 1.27102 A32 1.85625 0.00016 0.00000 0.04062 0.04016 1.89641 A33 2.01666 -0.00215 0.00000 -0.05924 -0.06191 1.95474 A34 1.84367 -0.00003 0.00000 0.07714 0.07654 1.92021 A35 2.04074 -0.00219 0.00000 -0.09467 -0.09603 1.94470 A36 2.20918 0.00167 0.00000 0.02877 0.03069 2.23987 D1 0.00507 -0.00020 0.00000 -0.01706 -0.01694 -0.01187 D2 -2.97495 0.00078 0.00000 0.02760 0.02731 -2.94764 D3 2.96472 -0.00074 0.00000 -0.02667 -0.02636 2.93836 D4 -0.01530 0.00023 0.00000 0.01799 0.01789 0.00259 D5 -0.03121 -0.00007 0.00000 0.01036 0.01029 -0.02091 D6 3.12439 -0.00006 0.00000 0.01265 0.01264 3.13703 D7 -2.98716 0.00055 0.00000 0.02175 0.02151 -2.96565 D8 0.16844 0.00056 0.00000 0.02404 0.02386 0.19230 D9 0.65402 0.00112 0.00000 -0.02658 -0.02671 0.62731 D10 -2.83022 -0.00025 0.00000 -0.08490 -0.08504 -2.91526 D11 -0.79375 0.00170 0.00000 -0.02336 -0.02354 -0.81729 D12 -2.67604 0.00068 0.00000 -0.03748 -0.03746 -2.71350 D13 0.12291 -0.00069 0.00000 -0.09580 -0.09579 0.02712 D14 2.15938 0.00126 0.00000 -0.03426 -0.03429 2.12509 D15 0.02458 0.00035 0.00000 0.01465 0.01450 0.03907 D16 -3.13593 0.00038 0.00000 0.01253 0.01241 -3.12352 D17 2.99996 -0.00066 0.00000 -0.03234 -0.03243 2.96753 D18 -0.16055 -0.00062 0.00000 -0.03445 -0.03451 -0.19506 D19 -0.63831 -0.00151 0.00000 -0.02435 -0.02420 -0.66251 D20 2.88190 -0.00092 0.00000 -0.03352 -0.03311 2.84879 D21 0.82769 -0.00231 0.00000 -0.04514 -0.04445 0.78324 D22 2.67079 -0.00057 0.00000 0.02296 0.02296 2.69374 D23 -0.09219 0.00002 0.00000 0.01379 0.01405 -0.07815 D24 -2.14640 -0.00137 0.00000 0.00217 0.00270 -2.14369 D25 -0.02901 -0.00019 0.00000 -0.00463 -0.00466 -0.03367 D26 3.11814 -0.00007 0.00000 -0.00252 -0.00254 3.11560 D27 3.13243 -0.00022 0.00000 -0.00266 -0.00275 3.12968 D28 -0.00359 -0.00009 0.00000 -0.00055 -0.00064 -0.00423 D29 0.00241 -0.00007 0.00000 -0.00277 -0.00278 -0.00038 D30 -3.13212 0.00006 0.00000 -0.00154 -0.00158 -3.13369 D31 3.13868 -0.00019 0.00000 -0.00486 -0.00490 3.13377 D32 0.00415 -0.00006 0.00000 -0.00362 -0.00369 0.00046 D33 0.02818 0.00018 0.00000 -0.00025 -0.00033 0.02785 D34 -3.12811 0.00016 0.00000 -0.00245 -0.00257 -3.13068 D35 -3.12080 0.00005 0.00000 -0.00145 -0.00149 -3.12229 D36 0.00610 0.00003 0.00000 -0.00366 -0.00372 0.00237 D37 0.89997 -0.00020 0.00000 -0.00566 -0.00521 0.89476 D38 2.67633 0.00045 0.00000 0.06618 0.06661 2.74294 D39 -1.05947 0.00078 0.00000 0.09321 0.09187 -0.96760 D40 -1.25324 -0.00101 0.00000 0.00133 0.00197 -1.25127 D41 0.52313 -0.00037 0.00000 0.07317 0.07379 0.59691 D42 3.07051 -0.00004 0.00000 0.10020 0.09905 -3.11363 D43 3.07709 -0.00041 0.00000 0.02482 0.02594 3.10303 D44 -1.42973 0.00024 0.00000 0.09666 0.09775 -1.33197 D45 1.11765 0.00056 0.00000 0.12368 0.12302 1.24067 D46 -0.90867 0.00095 0.00000 0.01384 0.01388 -0.89479 D47 -2.70164 0.00012 0.00000 -0.00968 -0.01016 -2.71180 D48 1.02049 0.00011 0.00000 -0.04147 -0.03991 0.98058 D49 1.25185 0.00085 0.00000 -0.00109 -0.00135 1.25050 D50 -0.54112 0.00002 0.00000 -0.02461 -0.02539 -0.56651 D51 -3.10218 0.00002 0.00000 -0.05640 -0.05513 3.12587 D52 -3.08803 0.00056 0.00000 -0.00774 -0.00795 -3.09598 D53 1.40218 -0.00027 0.00000 -0.03127 -0.03199 1.37019 D54 -1.15887 -0.00028 0.00000 -0.06305 -0.06174 -1.22061 Item Value Threshold Converged? Maximum Force 0.017653 0.000450 NO RMS Force 0.002758 0.000300 NO Maximum Displacement 0.182625 0.001800 NO RMS Displacement 0.038956 0.001200 NO Predicted change in Energy=-2.200144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795840 -0.713778 -0.469069 2 6 0 0.820617 0.758164 -0.438668 3 6 0 1.991773 1.406529 0.107549 4 6 0 3.068534 0.683969 0.542510 5 6 0 3.048029 -0.753606 0.505797 6 6 0 1.951897 -1.422108 0.035985 7 6 0 -0.384532 -1.358694 -0.752909 8 6 0 -0.344786 1.445716 -0.693503 9 1 0 1.993447 2.495492 0.141616 10 1 0 3.959638 1.174998 0.931557 11 1 0 3.924480 -1.288916 0.869103 12 1 0 1.923931 -2.511041 0.014031 13 1 0 -1.113123 -0.975301 -1.465205 14 1 0 -1.067045 1.125073 -1.440732 15 1 0 -0.469655 2.488887 -0.433653 16 1 0 -0.507520 -2.422595 -0.586909 17 16 0 -1.585243 -0.028143 0.732960 18 8 0 -2.957822 -0.039114 0.348112 19 8 0 -1.035505 -0.065534 2.046871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472464 0.000000 3 C 2.501689 1.445799 0.000000 4 C 2.853441 2.453843 1.367735 0.000000 5 C 2.454445 2.852862 2.437306 1.438190 0.000000 6 C 1.446816 2.501734 2.829823 2.437008 1.367159 7 C 1.374685 2.456057 3.746154 4.215951 3.705799 8 C 2.452511 1.376892 2.470369 3.709277 4.217407 9 H 3.479456 2.174987 1.089497 2.144328 3.435318 10 H 3.941933 3.450321 2.145947 1.089281 2.175273 11 H 3.451068 3.941416 3.403049 2.175220 1.089364 12 H 2.176265 3.479934 3.919274 3.434748 2.143364 13 H 2.169061 2.792495 4.217470 4.926495 4.609684 14 H 2.792104 2.168415 3.439877 4.607693 4.924656 15 H 3.443806 2.158757 2.742814 4.090160 4.875492 16 H 2.152369 3.450095 4.625033 4.869753 4.076943 17 S 2.754002 2.789113 3.904416 4.711795 4.695222 18 O 3.900377 3.940974 5.162000 6.072694 6.050257 19 O 3.178679 3.209606 3.884888 4.434861 4.418552 6 7 8 9 10 6 C 0.000000 7 C 2.466834 0.000000 8 C 3.745840 2.805320 0.000000 9 H 3.919244 4.616244 2.695698 0.000000 10 H 3.402650 5.303661 4.608923 2.496721 0.000000 11 H 2.145439 4.604711 5.305334 4.310437 2.464956 12 H 1.089513 2.691673 4.615583 5.008641 4.309621 13 H 3.442028 1.088670 2.654654 4.927379 6.008424 14 H 4.216969 2.666087 1.087576 3.707895 5.558578 15 H 4.623890 3.861741 1.082276 2.529398 4.817545 16 H 2.727215 1.083775 3.873200 5.565355 5.933288 17 S 3.865264 2.328063 2.397038 4.418761 5.677384 18 O 5.110326 3.094408 3.180824 5.566142 7.047391 19 O 3.848184 3.151951 3.204780 4.400387 5.266336 11 12 13 14 15 11 H 0.000000 12 H 2.495382 0.000000 13 H 5.561006 3.710841 0.000000 14 H 6.006496 4.927839 2.101021 0.000000 15 H 5.939477 5.561381 3.671341 1.797518 0.000000 16 H 4.800814 2.506174 1.798005 3.691616 4.914019 17 S 5.653771 4.358434 2.439659 2.514632 2.990144 18 O 7.014237 5.482112 2.750905 2.851374 3.632206 19 O 5.242638 4.344100 3.628826 3.685365 3.605309 16 17 18 19 16 H 0.000000 17 S 2.938868 0.000000 18 O 3.543901 1.425553 0.000000 19 O 3.573696 1.424770 2.565498 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 0.642497 -0.706005 -0.680032 2 6 0 0.674541 0.765700 -0.645238 3 6 0 1.812636 1.405712 -0.024385 4 6 0 2.854990 0.675605 0.476755 5 6 0 2.827827 -0.761750 0.436001 6 6 0 1.759616 -1.422498 -0.103871 7 6 0 -0.521462 -1.342916 -1.039619 8 6 0 -0.467950 1.461086 -0.972323 9 1 0 1.818984 2.494588 0.011849 10 1 0 3.722613 1.160320 0.922640 11 1 0 3.676014 -1.303219 0.853259 12 1 0 1.726260 -2.511194 -0.129688 13 1 0 -1.200850 -0.953766 -1.796055 14 1 0 -1.143222 1.146230 -1.764595 15 1 0 -0.602536 2.504631 -0.718900 16 1 0 -0.661443 -2.406265 -0.883858 17 16 0 -1.805861 -0.007019 0.369486 18 8 0 -3.151226 -0.008613 -0.101889 19 8 0 -1.341050 -0.049965 1.715620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0098691 0.7052837 0.6590670 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 338.0471296659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 -0.021914 -0.003575 0.005611 Ang= -2.62 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) = 0.496471755940E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-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 -0.000462879 0.010057400 -0.000067511 2 6 -0.007480383 -0.008954344 0.001529266 3 6 0.013154185 -0.003689147 0.004295990 4 6 -0.009048795 0.009697204 -0.003511496 5 6 -0.008767847 -0.008846014 -0.003792025 6 6 0.012296793 0.003187011 0.004172782 7 6 -0.002592107 -0.000028146 -0.002879467 8 6 -0.000264879 -0.002489617 -0.001369098 9 1 0.000255413 0.000005540 0.000141214 10 1 -0.000250673 0.000225173 -0.000016084 11 1 -0.000217364 -0.000201218 -0.000094749 12 1 0.000197450 -0.000008339 0.000109841 13 1 0.000383477 -0.001848045 -0.001337822 14 1 -0.000515133 0.000684046 0.001286560 15 1 0.001074013 -0.000216124 0.000475891 16 1 -0.000051815 0.000493393 0.001469811 17 16 0.002636370 0.001888486 -0.000316371 18 8 0.000501827 0.000137215 -0.000481820 19 8 -0.000847652 -0.000094475 0.000385089 ------------------------------------------------------------------- Cartesian Forces: Max 0.013154185 RMS 0.004247903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011642503 RMS 0.001901997 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 --- -0.06669 0.00096 0.00482 0.00929 0.01115 Eigenvalues --- 0.01169 0.01252 0.01615 0.01727 0.02204 Eigenvalues --- 0.02276 0.02644 0.02736 0.02854 0.02963 Eigenvalues --- 0.03359 0.03493 0.03548 0.04196 0.04568 Eigenvalues --- 0.04884 0.05123 0.05202 0.06261 0.09832 Eigenvalues --- 0.10299 0.10627 0.10905 0.11402 0.11517 Eigenvalues --- 0.14943 0.15328 0.15990 0.25711 0.25765 Eigenvalues --- 0.26162 0.26283 0.27002 0.27023 0.27669 Eigenvalues --- 0.28122 0.30425 0.37285 0.39934 0.47032 Eigenvalues --- 0.50036 0.51316 0.51898 0.53448 0.54291 Eigenvalues --- 0.70596 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.63479 -0.55697 -0.21391 -0.20827 0.17455 D12 A29 D9 D14 D50 1 0.15377 0.14817 0.14713 0.08471 -0.08423 RFO step: Lambda0=2.287282061D-06 Lambda=-1.79393250D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04022777 RMS(Int)= 0.00114739 Iteration 2 RMS(Cart)= 0.00115314 RMS(Int)= 0.00020516 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00020515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78255 -0.00682 0.00000 -0.02297 -0.02305 2.75950 R2 2.73409 0.00393 0.00000 0.01576 0.01574 2.74982 R3 2.59778 0.00253 0.00000 0.00421 0.00416 2.60194 R4 2.73216 0.00459 0.00000 0.01791 0.01792 2.75009 R5 2.60195 -0.00164 0.00000 -0.00068 -0.00069 2.60126 R6 2.58464 -0.01164 0.00000 -0.02011 -0.02009 2.56455 R7 2.05885 0.00001 0.00000 0.00053 0.00053 2.05938 R8 2.71778 0.00401 0.00000 0.01406 0.01407 2.73185 R9 2.05844 -0.00011 0.00000 0.00039 0.00039 2.05884 R10 2.58356 -0.01092 0.00000 -0.01892 -0.01892 2.56463 R11 2.05860 -0.00011 0.00000 0.00030 0.00030 2.05890 R12 2.05888 0.00000 0.00000 0.00054 0.00054 2.05942 R13 2.05729 -0.00003 0.00000 -0.00413 -0.00413 2.05316 R14 2.04804 -0.00025 0.00000 -0.00013 -0.00013 2.04791 R15 4.39940 0.00032 0.00000 0.05688 0.05703 4.45643 R16 2.05522 -0.00074 0.00000 -0.00145 -0.00145 2.05377 R17 2.04520 -0.00022 0.00000 0.00228 0.00228 2.04748 R18 4.52974 -0.00289 0.00000 -0.04792 -0.04798 4.48176 R19 2.69391 -0.00035 0.00000 0.00291 0.00291 2.69682 R20 2.69243 0.00003 0.00000 -0.00038 -0.00038 2.69205 A1 2.05867 -0.00039 0.00000 0.00036 0.00044 2.05911 A2 2.08023 -0.00024 0.00000 0.00948 0.00936 2.08959 A3 2.12761 0.00068 0.00000 -0.00997 -0.00992 2.11769 A4 2.05977 -0.00060 0.00000 -0.00014 -0.00021 2.05956 A5 2.07272 0.00158 0.00000 0.01760 0.01742 2.09014 A6 2.13129 -0.00085 0.00000 -0.01286 -0.01287 2.11842 A7 2.11875 0.00006 0.00000 0.00016 0.00017 2.11892 A8 2.05024 0.00027 0.00000 -0.00484 -0.00484 2.04540 A9 2.11399 -0.00033 0.00000 0.00468 0.00468 2.11867 A10 2.10450 0.00051 0.00000 -0.00020 -0.00019 2.10430 A11 2.11703 -0.00058 0.00000 0.00508 0.00508 2.12210 A12 2.06164 0.00006 0.00000 -0.00487 -0.00488 2.05676 A13 2.10478 0.00050 0.00000 -0.00025 -0.00026 2.10451 A14 2.06145 0.00005 0.00000 -0.00476 -0.00475 2.05670 A15 2.11693 -0.00055 0.00000 0.00502 0.00503 2.12195 A16 2.11905 -0.00007 0.00000 0.00011 0.00006 2.11912 A17 2.05079 0.00027 0.00000 -0.00544 -0.00542 2.04537 A18 2.11322 -0.00020 0.00000 0.00531 0.00533 2.11855 A19 2.14662 0.00015 0.00000 0.01449 0.01446 2.16109 A20 2.12510 0.00042 0.00000 -0.00969 -0.01000 2.11510 A21 1.61376 -0.00142 0.00000 -0.00679 -0.00700 1.60676 A22 1.94978 -0.00054 0.00000 0.00378 0.00382 1.95360 A23 1.44159 0.00184 0.00000 0.01171 0.01197 1.45356 A24 1.98751 -0.00031 0.00000 -0.02211 -0.02247 1.96504 A25 2.14365 0.00065 0.00000 0.01368 0.01365 2.15730 A26 2.13474 -0.00048 0.00000 -0.01354 -0.01357 2.12117 A27 1.59163 -0.00046 0.00000 0.00639 0.00660 1.59824 A28 1.95251 -0.00001 0.00000 0.00102 0.00108 1.95359 A29 1.45445 0.00017 0.00000 -0.01517 -0.01526 1.43919 A30 1.97150 0.00006 0.00000 0.00879 0.00882 1.98032 A31 1.27102 -0.00048 0.00000 0.01021 0.00976 1.28079 A32 1.89641 -0.00002 0.00000 -0.02599 -0.02606 1.87034 A33 1.95474 0.00034 0.00000 0.03027 0.02921 1.98396 A34 1.92021 -0.00010 0.00000 -0.05516 -0.05522 1.86499 A35 1.94470 0.00039 0.00000 0.06050 0.06001 2.00472 A36 2.23987 -0.00022 0.00000 -0.01058 -0.00992 2.22995 D1 -0.01187 0.00041 0.00000 0.01081 0.01074 -0.00113 D2 -2.94764 -0.00016 0.00000 -0.01166 -0.01204 -2.95969 D3 2.93836 0.00082 0.00000 0.00893 0.00888 2.94724 D4 0.00259 0.00025 0.00000 -0.01354 -0.01390 -0.01131 D5 -0.02091 -0.00004 0.00000 -0.00940 -0.00939 -0.03030 D6 3.13703 0.00000 0.00000 -0.00762 -0.00762 3.12941 D7 -2.96565 -0.00035 0.00000 -0.00976 -0.00976 -2.97541 D8 0.19230 -0.00031 0.00000 -0.00798 -0.00799 0.18431 D9 0.62731 0.00082 0.00000 0.04457 0.04446 0.67177 D10 -2.91526 0.00081 0.00000 0.07212 0.07199 -2.84327 D11 -0.81729 -0.00046 0.00000 0.03557 0.03532 -0.78198 D12 -2.71350 0.00112 0.00000 0.04390 0.04381 -2.66968 D13 0.02712 0.00111 0.00000 0.07145 0.07134 0.09846 D14 2.12509 -0.00016 0.00000 0.03490 0.03467 2.15975 D15 0.03907 -0.00053 0.00000 -0.00714 -0.00709 0.03198 D16 -3.12352 -0.00035 0.00000 -0.00693 -0.00689 -3.13041 D17 2.96753 0.00036 0.00000 0.01999 0.01989 2.98742 D18 -0.19506 0.00054 0.00000 0.02019 0.02009 -0.17498 D19 -0.66251 0.00101 0.00000 0.02173 0.02172 -0.64078 D20 2.84879 0.00045 0.00000 0.01758 0.01761 2.86640 D21 0.78324 0.00088 0.00000 0.00697 0.00694 0.79018 D22 2.69374 0.00037 0.00000 -0.00348 -0.00357 2.69017 D23 -0.07815 -0.00019 0.00000 -0.00762 -0.00768 -0.08583 D24 -2.14369 0.00024 0.00000 -0.01823 -0.01836 -2.16205 D25 -0.03367 0.00029 0.00000 0.00159 0.00155 -0.03213 D26 3.11560 0.00023 0.00000 0.00010 0.00007 3.11567 D27 3.12968 0.00010 0.00000 0.00149 0.00146 3.13114 D28 -0.00423 0.00003 0.00000 0.00000 -0.00002 -0.00425 D29 -0.00038 0.00008 0.00000 0.00025 0.00023 -0.00015 D30 -3.13369 -0.00007 0.00000 -0.00122 -0.00123 -3.13492 D31 3.13377 0.00014 0.00000 0.00174 0.00170 3.13547 D32 0.00046 -0.00001 0.00000 0.00026 0.00024 0.00069 D33 0.02785 -0.00018 0.00000 0.00391 0.00390 0.03175 D34 -3.13068 -0.00021 0.00000 0.00196 0.00196 -3.12872 D35 -3.12229 -0.00002 0.00000 0.00538 0.00537 -3.11692 D36 0.00237 -0.00005 0.00000 0.00344 0.00342 0.00580 D37 0.89476 -0.00002 0.00000 -0.02358 -0.02354 0.87123 D38 2.74294 -0.00025 0.00000 -0.07456 -0.07445 2.66849 D39 -0.96760 -0.00021 0.00000 -0.08722 -0.08766 -1.05526 D40 -1.25127 -0.00029 0.00000 -0.03868 -0.03856 -1.28983 D41 0.59691 -0.00053 0.00000 -0.08966 -0.08947 0.50744 D42 -3.11363 -0.00049 0.00000 -0.10232 -0.10268 3.06687 D43 3.10303 -0.00047 0.00000 -0.04718 -0.04697 3.05606 D44 -1.33197 -0.00070 0.00000 -0.09817 -0.09788 -1.42986 D45 1.24067 -0.00066 0.00000 -0.11083 -0.11109 1.12958 D46 -0.89479 -0.00025 0.00000 0.02037 0.02021 -0.87458 D47 -2.71180 -0.00011 0.00000 0.03309 0.03295 -2.67885 D48 0.98058 -0.00011 0.00000 0.04452 0.04507 1.02566 D49 1.25050 0.00045 0.00000 0.03412 0.03391 1.28441 D50 -0.56651 0.00059 0.00000 0.04684 0.04665 -0.51986 D51 3.12587 0.00059 0.00000 0.05828 0.05878 -3.09854 D52 -3.09598 0.00051 0.00000 0.02935 0.02907 -3.06691 D53 1.37019 0.00066 0.00000 0.04207 0.04182 1.41201 D54 -1.22061 0.00066 0.00000 0.05351 0.05394 -1.16667 Item Value Threshold Converged? Maximum Force 0.011643 0.000450 NO RMS Force 0.001902 0.000300 NO Maximum Displacement 0.226086 0.001800 NO RMS Displacement 0.040267 0.001200 NO Predicted change in Energy=-9.961496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799013 -0.714785 -0.464971 2 6 0 0.811316 0.744712 -0.419251 3 6 0 1.994649 1.401645 0.115553 4 6 0 3.074046 0.689190 0.526692 5 6 0 3.062230 -0.755664 0.480683 6 6 0 1.971585 -1.423065 0.025803 7 6 0 -0.374325 -1.379227 -0.743559 8 6 0 -0.346852 1.445813 -0.668104 9 1 0 1.985384 2.490723 0.153445 10 1 0 3.970593 1.178938 0.905291 11 1 0 3.950266 -1.283058 0.827535 12 1 0 1.943994 -2.512122 -0.003441 13 1 0 -1.105516 -1.036433 -1.470399 14 1 0 -1.086434 1.143542 -1.404857 15 1 0 -0.444358 2.491656 -0.402327 16 1 0 -0.488683 -2.433589 -0.520704 17 16 0 -1.601775 -0.004138 0.727428 18 8 0 -2.947033 0.025781 0.252048 19 8 0 -1.155145 -0.069919 2.078574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460266 0.000000 3 C 2.499166 1.455284 0.000000 4 C 2.851371 2.453128 1.357102 0.000000 5 C 2.453178 2.850899 2.434550 1.445635 0.000000 6 C 1.455144 2.498711 2.826229 2.434734 1.357146 7 C 1.376886 2.453984 3.752780 4.217007 3.701014 8 C 2.454069 1.376526 2.469554 3.701697 4.217588 9 H 3.473499 2.180589 1.089776 2.137760 3.435944 10 H 3.939889 3.453113 2.139541 1.089489 2.179014 11 H 3.453101 3.939459 3.396909 2.178998 1.089523 12 H 2.180461 3.473158 3.915903 3.436053 2.137749 13 H 2.177515 2.819865 4.250940 4.943166 4.610386 14 H 2.809213 2.175302 3.445481 4.609437 4.936969 15 H 3.439646 2.151469 2.721228 4.060927 4.860140 16 H 2.148384 3.435388 4.613110 4.851992 4.053047 17 S 2.773196 2.774645 3.909589 4.731205 4.730604 18 O 3.885281 3.884931 5.131457 6.063739 6.064171 19 O 3.271728 3.281725 3.992512 4.568439 4.561771 6 7 8 9 10 6 C 0.000000 7 C 2.469237 0.000000 8 C 3.753281 2.826181 0.000000 9 H 3.915893 4.620536 2.684418 0.000000 10 H 3.397050 5.304830 4.602947 2.495417 0.000000 11 H 2.139522 4.602138 5.305554 4.307735 2.463308 12 H 1.089799 2.684367 4.621147 5.005475 4.307763 13 H 3.443350 1.086483 2.716762 4.962999 6.026496 14 H 4.240960 2.703476 1.086810 3.698549 5.559817 15 H 4.620078 3.886526 1.083482 2.492495 4.787994 16 H 2.715281 1.083707 3.884792 5.551967 5.913456 17 S 3.908265 2.358242 2.371645 4.406983 5.699350 18 O 5.132557 3.095821 3.102275 5.514924 7.043439 19 O 3.977601 3.207554 3.239602 4.486193 5.404574 11 12 13 14 15 11 H 0.000000 12 H 2.495245 0.000000 13 H 5.558980 3.691766 0.000000 14 H 6.019993 4.950893 2.181044 0.000000 15 H 5.922310 5.558879 3.745039 1.798538 0.000000 16 H 4.779722 2.488301 1.798458 3.732948 4.926867 17 S 5.698317 4.404160 2.478376 2.475760 2.974046 18 O 7.043932 5.516191 2.736111 2.730668 3.573811 19 O 5.394629 4.461367 3.678562 3.689377 3.636173 16 17 18 19 16 H 0.000000 17 S 2.949413 0.000000 18 O 3.562181 1.427095 0.000000 19 O 3.575941 1.424570 2.560511 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 0.662895 -0.720009 -0.654473 2 6 0 0.665348 0.740120 -0.634659 3 6 0 1.808152 1.413441 -0.035919 4 6 0 2.861733 0.714796 0.457627 5 6 0 2.859717 -0.730695 0.437289 6 6 0 1.804234 -1.412509 -0.075477 7 6 0 -0.486625 -1.396198 -0.996797 8 6 0 -0.477376 1.429853 -0.971219 9 1 0 1.791329 2.502949 -0.018569 10 1 0 3.729347 1.216486 0.884874 11 1 0 3.725677 -1.246584 0.850848 12 1 0 1.783714 -2.502058 -0.086602 13 1 0 -1.170405 -1.070751 -1.775883 14 1 0 -1.165859 1.110122 -1.748984 15 1 0 -0.596925 2.479692 -0.731471 16 1 0 -0.610346 -2.447059 -0.762689 17 16 0 -1.813918 -0.002246 0.365737 18 8 0 -3.125397 0.011276 -0.196791 19 8 0 -1.456143 -0.041232 1.744098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0071737 0.6977150 0.6516164 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 337.4825619160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.009593 0.004732 -0.003390 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406397498227E-02 A.U. after 17 cycles NFock= 16 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 -0.001669298 0.000992747 0.001191433 2 6 -0.001823479 -0.000373330 -0.000075240 3 6 0.002096843 -0.000575484 0.000211291 4 6 -0.001404011 0.001714018 -0.000480594 5 6 -0.001396510 -0.001657697 -0.000542257 6 6 0.001998062 0.000517743 0.000482277 7 6 -0.000123819 0.001508665 0.000376433 8 6 0.000157693 -0.002261768 0.000217202 9 1 0.000057165 0.000029551 0.000045913 10 1 -0.000069697 0.000084138 0.000050125 11 1 -0.000054787 -0.000082077 -0.000003023 12 1 0.000100063 -0.000035195 -0.000028207 13 1 0.000055889 -0.000191038 0.000102666 14 1 0.000111662 0.000645155 -0.000015336 15 1 0.000200546 -0.000252546 0.000278999 16 1 0.000165077 -0.000115085 -0.000243269 17 16 0.000265212 -0.000203095 -0.000878267 18 8 0.000649195 0.000029564 -0.000250520 19 8 0.000684191 0.000225733 -0.000439624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261768 RMS 0.000822531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001783214 RMS 0.000421422 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06264 0.00394 0.00557 0.00806 0.01054 Eigenvalues --- 0.01152 0.01248 0.01624 0.01718 0.02167 Eigenvalues --- 0.02254 0.02647 0.02736 0.02871 0.02958 Eigenvalues --- 0.03368 0.03477 0.03536 0.04198 0.04540 Eigenvalues --- 0.04823 0.05123 0.05167 0.06184 0.09956 Eigenvalues --- 0.10411 0.10600 0.10906 0.11419 0.11529 Eigenvalues --- 0.14962 0.15330 0.16045 0.25712 0.25766 Eigenvalues --- 0.26167 0.26303 0.27010 0.27043 0.27684 Eigenvalues --- 0.28122 0.31264 0.37402 0.40305 0.47146 Eigenvalues --- 0.50036 0.51328 0.51937 0.53494 0.54294 Eigenvalues --- 0.70970 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 0.62502 0.55154 0.21496 0.20902 -0.17999 D9 D12 A29 D11 D14 1 -0.16962 -0.16827 -0.13745 -0.09340 -0.09205 RFO step: Lambda0=2.628872317D-05 Lambda=-1.45492539D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01422860 RMS(Int)= 0.00009282 Iteration 2 RMS(Cart)= 0.00010845 RMS(Int)= 0.00002539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75950 -0.00103 0.00000 -0.00446 -0.00446 2.75505 R2 2.74982 0.00067 0.00000 0.00534 0.00534 2.75516 R3 2.60194 -0.00082 0.00000 -0.00388 -0.00388 2.59806 R4 2.75009 0.00064 0.00000 0.00636 0.00635 2.75644 R5 2.60126 -0.00153 0.00000 -0.00457 -0.00456 2.59669 R6 2.56455 -0.00178 0.00000 -0.00621 -0.00621 2.55834 R7 2.05938 0.00003 0.00000 0.00032 0.00032 2.05970 R8 2.73185 0.00090 0.00000 0.00558 0.00559 2.73744 R9 2.05884 0.00000 0.00000 0.00005 0.00005 2.05889 R10 2.56463 -0.00176 0.00000 -0.00635 -0.00635 2.55828 R11 2.05890 -0.00001 0.00000 0.00003 0.00003 2.05893 R12 2.05942 0.00003 0.00000 0.00030 0.00030 2.05972 R13 2.05316 -0.00017 0.00000 -0.00012 -0.00012 2.05304 R14 2.04791 0.00004 0.00000 0.00119 0.00119 2.04910 R15 4.45643 -0.00139 0.00000 -0.01231 -0.01232 4.44411 R16 2.05377 -0.00025 0.00000 -0.00264 -0.00264 2.05113 R17 2.04748 -0.00019 0.00000 0.00101 0.00101 2.04850 R18 4.48176 -0.00141 0.00000 0.02441 0.02441 4.50617 R19 2.69682 -0.00053 0.00000 -0.00189 -0.00189 2.69493 R20 2.69205 -0.00021 0.00000 -0.00106 -0.00106 2.69099 A1 2.05911 -0.00006 0.00000 0.00099 0.00100 2.06010 A2 2.08959 0.00016 0.00000 0.00035 0.00024 2.08983 A3 2.11769 -0.00006 0.00000 0.00060 0.00064 2.11834 A4 2.05956 -0.00006 0.00000 -0.00178 -0.00179 2.05777 A5 2.09014 0.00014 0.00000 0.00293 0.00282 2.09296 A6 2.11842 -0.00006 0.00000 -0.00331 -0.00328 2.11514 A7 2.11892 0.00002 0.00000 0.00097 0.00096 2.11988 A8 2.04540 0.00006 0.00000 -0.00153 -0.00152 2.04388 A9 2.11867 -0.00008 0.00000 0.00060 0.00061 2.11928 A10 2.10430 0.00006 0.00000 0.00018 0.00018 2.10448 A11 2.12210 -0.00013 0.00000 0.00064 0.00064 2.12274 A12 2.05676 0.00007 0.00000 -0.00082 -0.00082 2.05595 A13 2.10451 0.00004 0.00000 -0.00022 -0.00022 2.10429 A14 2.05670 0.00008 0.00000 -0.00057 -0.00057 2.05613 A15 2.12195 -0.00012 0.00000 0.00080 0.00080 2.12276 A16 2.11912 0.00001 0.00000 0.00011 0.00010 2.11922 A17 2.04537 0.00008 0.00000 -0.00087 -0.00087 2.04450 A18 2.11855 -0.00009 0.00000 0.00072 0.00073 2.11928 A19 2.16109 0.00015 0.00000 0.00419 0.00416 2.16525 A20 2.11510 -0.00005 0.00000 -0.00031 -0.00028 2.11482 A21 1.60676 -0.00048 0.00000 -0.00227 -0.00230 1.60446 A22 1.95360 -0.00010 0.00000 -0.00698 -0.00701 1.94659 A23 1.45356 0.00029 0.00000 0.00529 0.00530 1.45886 A24 1.96504 0.00031 0.00000 0.00729 0.00729 1.97233 A25 2.15730 0.00037 0.00000 0.01367 0.01362 2.17092 A26 2.12117 -0.00024 0.00000 -0.00885 -0.00884 2.11233 A27 1.59824 -0.00026 0.00000 -0.00136 -0.00139 1.59684 A28 1.95359 -0.00013 0.00000 -0.00065 -0.00069 1.95290 A29 1.43919 0.00038 0.00000 -0.00617 -0.00608 1.43311 A30 1.98032 0.00002 0.00000 -0.00057 -0.00060 1.97972 A31 1.28079 0.00004 0.00000 -0.00248 -0.00253 1.27826 A32 1.87034 -0.00009 0.00000 -0.00200 -0.00197 1.86838 A33 1.98396 -0.00026 0.00000 -0.00581 -0.00587 1.97808 A34 1.86499 -0.00011 0.00000 0.00557 0.00560 1.87059 A35 2.00472 -0.00042 0.00000 -0.01372 -0.01377 1.99095 A36 2.22995 0.00056 0.00000 0.01153 0.01155 2.24151 D1 -0.00113 -0.00005 0.00000 0.00321 0.00321 0.00208 D2 -2.95969 -0.00015 0.00000 0.01658 0.01659 -2.94310 D3 2.94724 0.00022 0.00000 0.01427 0.01429 2.96153 D4 -0.01131 0.00012 0.00000 0.02765 0.02767 0.01636 D5 -0.03030 0.00017 0.00000 0.00263 0.00262 -0.02768 D6 3.12941 0.00013 0.00000 0.00511 0.00510 3.13451 D7 -2.97541 -0.00013 0.00000 -0.00860 -0.00860 -2.98401 D8 0.18431 -0.00017 0.00000 -0.00612 -0.00612 0.17818 D9 0.67177 -0.00023 0.00000 -0.01895 -0.01896 0.65281 D10 -2.84327 -0.00028 0.00000 -0.03083 -0.03084 -2.87411 D11 -0.78198 -0.00026 0.00000 -0.02361 -0.02363 -0.80561 D12 -2.66968 0.00005 0.00000 -0.00746 -0.00746 -2.67715 D13 0.09846 0.00000 0.00000 -0.01934 -0.01934 0.07912 D14 2.15975 0.00002 0.00000 -0.01213 -0.01213 2.14762 D15 0.03198 -0.00010 0.00000 -0.00633 -0.00633 0.02565 D16 -3.13041 -0.00002 0.00000 -0.00387 -0.00388 -3.13429 D17 2.98742 0.00003 0.00000 -0.01924 -0.01922 2.96820 D18 -0.17498 0.00011 0.00000 -0.01679 -0.01677 -0.19174 D19 -0.64078 -0.00013 0.00000 -0.00996 -0.00992 -0.65071 D20 2.86640 -0.00013 0.00000 -0.02414 -0.02413 2.84227 D21 0.79018 0.00012 0.00000 -0.01919 -0.01918 0.77100 D22 2.69017 -0.00024 0.00000 0.00368 0.00372 2.69389 D23 -0.08583 -0.00023 0.00000 -0.01050 -0.01048 -0.09632 D24 -2.16205 0.00001 0.00000 -0.00554 -0.00554 -2.16759 D25 -0.03213 0.00013 0.00000 0.00360 0.00361 -0.02852 D26 3.11567 0.00010 0.00000 0.00418 0.00418 3.11985 D27 3.13114 0.00005 0.00000 0.00107 0.00108 3.13222 D28 -0.00425 0.00001 0.00000 0.00165 0.00165 -0.00260 D29 -0.00015 -0.00002 0.00000 0.00244 0.00244 0.00229 D30 -3.13492 -0.00007 0.00000 -0.00031 -0.00031 -3.13523 D31 3.13547 0.00002 0.00000 0.00189 0.00190 3.13736 D32 0.00069 -0.00003 0.00000 -0.00086 -0.00085 -0.00016 D33 0.03175 -0.00013 0.00000 -0.00556 -0.00556 0.02619 D34 -3.12872 -0.00010 0.00000 -0.00816 -0.00817 -3.13689 D35 -3.11692 -0.00008 0.00000 -0.00271 -0.00271 -3.11963 D36 0.00580 -0.00005 0.00000 -0.00532 -0.00532 0.00048 D37 0.87123 0.00007 0.00000 0.00539 0.00534 0.87657 D38 2.66849 -0.00001 0.00000 0.01122 0.01119 2.67969 D39 -1.05526 0.00048 0.00000 0.02051 0.02047 -1.03479 D40 -1.28983 -0.00012 0.00000 0.00109 0.00108 -1.28875 D41 0.50744 -0.00020 0.00000 0.00692 0.00693 0.51437 D42 3.06687 0.00028 0.00000 0.01621 0.01620 3.08308 D43 3.05606 -0.00014 0.00000 0.00629 0.00626 3.06233 D44 -1.42986 -0.00022 0.00000 0.01212 0.01211 -1.41774 D45 1.12958 0.00027 0.00000 0.02141 0.02139 1.15096 D46 -0.87458 -0.00021 0.00000 0.00443 0.00444 -0.87014 D47 -2.67885 -0.00015 0.00000 0.00848 0.00849 -2.67036 D48 1.02566 -0.00041 0.00000 -0.00084 -0.00081 1.02485 D49 1.28441 0.00018 0.00000 0.01878 0.01877 1.30318 D50 -0.51986 0.00024 0.00000 0.02282 0.02282 -0.49704 D51 -3.09854 -0.00002 0.00000 0.01350 0.01352 -3.08501 D52 -3.06691 0.00020 0.00000 0.01550 0.01550 -3.05141 D53 1.41201 0.00026 0.00000 0.01954 0.01955 1.43156 D54 -1.16667 -0.00001 0.00000 0.01023 0.01026 -1.15641 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.054164 0.001800 NO RMS Displacement 0.014229 0.001200 NO Predicted change in Energy=-6.048503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794593 -0.711660 -0.461986 2 6 0 0.811203 0.745796 -0.429723 3 6 0 2.000530 1.403302 0.100217 4 6 0 3.072006 0.691926 0.522949 5 6 0 3.053456 -0.756237 0.492987 6 6 0 1.965255 -1.421578 0.039255 7 6 0 -0.375120 -1.374132 -0.750195 8 6 0 -0.344546 1.449806 -0.668039 9 1 0 1.996246 2.492963 0.124783 10 1 0 3.969430 1.180853 0.900612 11 1 0 3.937857 -1.283362 0.849457 12 1 0 1.934516 -2.510822 0.014606 13 1 0 -1.105692 -1.030608 -1.477219 14 1 0 -1.098799 1.162364 -1.393708 15 1 0 -0.431617 2.492899 -0.386133 16 1 0 -0.485620 -2.433097 -0.544835 17 16 0 -1.600737 -0.018124 0.729567 18 8 0 -2.947105 0.002709 0.259880 19 8 0 -1.132899 -0.083000 2.072967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457907 0.000000 3 C 2.498683 1.458646 0.000000 4 C 2.850747 2.453919 1.353817 0.000000 5 C 2.452840 2.852226 2.434446 1.448591 0.000000 6 C 1.457970 2.499857 2.825757 2.434288 1.353785 7 C 1.374832 2.450339 3.752473 4.215706 3.698977 8 C 2.451944 1.374111 2.468149 3.696710 4.214383 9 H 3.472445 2.182749 1.089946 2.135306 3.436650 10 H 3.939272 3.454485 2.136980 1.089518 2.181165 11 H 3.453524 3.940780 3.395992 2.181299 1.089539 12 H 2.182555 3.473445 3.915616 3.436552 2.135286 13 H 2.177961 2.815555 4.249805 4.941757 4.610370 14 H 2.822234 2.179657 3.449015 4.614163 4.947916 15 H 3.431988 2.144498 2.709077 4.042933 4.845149 16 H 2.146895 3.435166 4.616816 4.854136 4.051419 17 S 2.763765 2.782981 3.922455 4.730898 4.718294 18 O 3.877075 3.892635 5.144535 6.064151 6.052856 19 O 3.245986 3.275651 3.989889 4.547999 4.524948 6 7 8 9 10 6 C 0.000000 7 C 2.470392 0.000000 8 C 3.752371 2.825299 0.000000 9 H 3.915597 4.619890 2.682545 0.000000 10 H 3.395777 5.303606 4.598195 2.493392 0.000000 11 H 2.136981 4.600967 5.302073 4.307625 2.464948 12 H 1.089956 2.685405 4.620249 5.005378 4.307475 13 H 3.447212 1.086420 2.717825 4.960240 6.025074 14 H 4.256591 2.715076 1.085410 3.695350 5.563380 15 H 4.609673 3.884542 1.084019 2.481038 4.769318 16 H 2.714981 1.084338 3.887418 5.556448 5.915862 17 S 3.893907 2.351721 2.384562 4.428273 5.700313 18 O 5.119428 3.087239 3.119044 5.536816 7.045354 19 O 3.940347 3.195543 3.237917 4.496949 5.385676 11 12 13 14 15 11 H 0.000000 12 H 2.493393 0.000000 13 H 5.560098 3.695868 0.000000 14 H 6.031688 4.967559 2.194573 0.000000 15 H 5.905856 5.549450 3.749661 1.797405 0.000000 16 H 4.778398 2.485170 1.794660 3.744852 4.928848 17 S 5.682536 4.384373 2.477923 2.480684 2.986112 18 O 7.028817 5.496200 2.734238 2.737771 3.598064 19 O 5.352608 4.420431 3.674578 3.683739 3.629632 16 17 18 19 16 H 0.000000 17 S 2.949523 0.000000 18 O 3.555225 1.426095 0.000000 19 O 3.576984 1.424010 2.566315 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 0.652352 -0.704387 -0.665766 2 6 0 0.668783 0.753038 -0.632040 3 6 0 1.822359 1.408821 -0.026350 4 6 0 2.863420 0.695908 0.464329 5 6 0 2.844917 -0.752221 0.432777 6 6 0 1.787335 -1.415994 -0.090350 7 6 0 -0.497235 -1.365219 -1.028966 8 6 0 -0.468270 1.458656 -0.944119 9 1 0 1.817947 2.498482 -0.001767 10 1 0 3.735289 1.183541 0.899194 11 1 0 3.703806 -1.280618 0.845332 12 1 0 1.756803 -2.505190 -0.117273 13 1 0 -1.178979 -1.020546 -1.801451 14 1 0 -1.174571 1.172396 -1.716977 15 1 0 -0.571941 2.501801 -0.668081 16 1 0 -0.622145 -2.424082 -0.831488 17 16 0 -1.813864 -0.007903 0.369165 18 8 0 -3.127136 0.014848 -0.186304 19 8 0 -1.433659 -0.073716 1.739901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054836 0.6995568 0.6532953 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 337.6138566654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009293 -0.000884 0.001929 Ang= -1.09 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) = 0.405194052553E-02 A.U. after 16 cycles NFock= 15 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 0.000198919 -0.001084958 -0.000197125 2 6 -0.000425608 0.001150634 0.002052709 3 6 -0.000907676 0.000509173 -0.000866007 4 6 0.000730902 -0.000757208 0.000453270 5 6 0.000984398 0.000834016 0.000313246 6 6 -0.001130411 -0.000470046 -0.000969078 7 6 -0.000024232 -0.000739623 -0.000779263 8 6 -0.000112935 -0.000201273 0.000089542 9 1 -0.000047894 0.000006842 -0.000028825 10 1 0.000059288 -0.000064594 0.000020423 11 1 0.000046751 0.000071428 0.000057749 12 1 -0.000146808 -0.000005335 0.000098245 13 1 0.000027619 0.000219496 0.000103276 14 1 0.000153904 -0.000046720 -0.000024202 15 1 -0.000074269 0.000093412 -0.000344139 16 1 -0.000058833 0.000110441 0.000406371 17 16 0.000366780 0.000225771 -0.000256395 18 8 0.000244935 0.000049298 -0.000018292 19 8 0.000115168 0.000099246 -0.000111503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052709 RMS 0.000535403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280796 RMS 0.000252070 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 --- -0.06013 0.00345 0.00537 0.00998 0.01060 Eigenvalues --- 0.01157 0.01248 0.01623 0.01911 0.02249 Eigenvalues --- 0.02458 0.02672 0.02746 0.02943 0.02971 Eigenvalues --- 0.03380 0.03477 0.03595 0.04194 0.04531 Eigenvalues --- 0.04720 0.05121 0.05180 0.06102 0.09955 Eigenvalues --- 0.10414 0.10609 0.10906 0.11419 0.11529 Eigenvalues --- 0.14959 0.15329 0.16045 0.25712 0.25767 Eigenvalues --- 0.26167 0.26315 0.27012 0.27041 0.27688 Eigenvalues --- 0.28122 0.31613 0.37382 0.40312 0.47158 Eigenvalues --- 0.50036 0.51329 0.51937 0.53497 0.54299 Eigenvalues --- 0.71120 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D22 A31 1 -0.60298 -0.56903 -0.22676 -0.21434 0.17851 D12 D9 A29 A23 D14 1 0.17599 0.17193 0.12868 0.09074 0.08520 RFO step: Lambda0=5.123238364D-06 Lambda=-7.00919700D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715667 RMS(Int)= 0.00002376 Iteration 2 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75505 0.00114 0.00000 0.00222 0.00223 2.75727 R2 2.75516 -0.00045 0.00000 -0.00177 -0.00177 2.75339 R3 2.59806 -0.00004 0.00000 0.00034 0.00035 2.59841 R4 2.75644 -0.00032 0.00000 -0.00219 -0.00219 2.75425 R5 2.59669 -0.00020 0.00000 -0.00034 -0.00034 2.59635 R6 2.55834 0.00107 0.00000 0.00221 0.00221 2.56055 R7 2.05970 0.00001 0.00000 -0.00004 -0.00004 2.05966 R8 2.73744 -0.00025 0.00000 -0.00150 -0.00150 2.73594 R9 2.05889 0.00003 0.00000 0.00001 0.00001 2.05890 R10 2.55828 0.00128 0.00000 0.00256 0.00256 2.56084 R11 2.05893 0.00002 0.00000 -0.00002 -0.00002 2.05891 R12 2.05972 0.00001 0.00000 -0.00003 -0.00003 2.05969 R13 2.05304 -0.00002 0.00000 -0.00069 -0.00069 2.05235 R14 2.04910 -0.00002 0.00000 -0.00082 -0.00082 2.04828 R15 4.44411 -0.00004 0.00000 0.01853 0.01853 4.46263 R16 2.05113 -0.00008 0.00000 0.00050 0.00050 2.05163 R17 2.04850 0.00001 0.00000 -0.00007 -0.00007 2.04843 R18 4.50617 -0.00057 0.00000 -0.01326 -0.01326 4.49291 R19 2.69493 -0.00022 0.00000 -0.00030 -0.00030 2.69463 R20 2.69099 -0.00007 0.00000 -0.00010 -0.00010 2.69089 A1 2.06010 -0.00001 0.00000 -0.00071 -0.00071 2.05939 A2 2.08983 0.00010 0.00000 0.00045 0.00044 2.09027 A3 2.11834 -0.00010 0.00000 -0.00030 -0.00030 2.11804 A4 2.05777 0.00008 0.00000 0.00099 0.00099 2.05876 A5 2.09296 0.00004 0.00000 -0.00130 -0.00135 2.09161 A6 2.11514 -0.00006 0.00000 0.00232 0.00232 2.11746 A7 2.11988 -0.00004 0.00000 -0.00039 -0.00039 2.11949 A8 2.04388 -0.00004 0.00000 0.00040 0.00040 2.04428 A9 2.11928 0.00008 0.00000 0.00000 0.00000 2.11928 A10 2.10448 0.00000 0.00000 -0.00007 -0.00007 2.10442 A11 2.12274 0.00009 0.00000 0.00008 0.00008 2.12282 A12 2.05595 -0.00009 0.00000 -0.00001 -0.00001 2.05594 A13 2.10429 0.00001 0.00000 0.00012 0.00012 2.10442 A14 2.05613 -0.00010 0.00000 -0.00012 -0.00012 2.05601 A15 2.12276 0.00009 0.00000 -0.00001 -0.00001 2.12275 A16 2.11922 -0.00003 0.00000 0.00010 0.00010 2.11932 A17 2.04450 -0.00008 0.00000 -0.00005 -0.00005 2.04445 A18 2.11928 0.00012 0.00000 -0.00002 -0.00002 2.11926 A19 2.16525 -0.00004 0.00000 -0.00167 -0.00172 2.16352 A20 2.11482 0.00008 0.00000 0.00089 0.00087 2.11569 A21 1.60446 -0.00045 0.00000 -0.00425 -0.00425 1.60021 A22 1.94659 0.00011 0.00000 0.00548 0.00546 1.95204 A23 1.45886 -0.00003 0.00000 -0.00766 -0.00766 1.45119 A24 1.97233 0.00011 0.00000 -0.00153 -0.00153 1.97080 A25 2.17092 -0.00003 0.00000 -0.00307 -0.00308 2.16784 A26 2.11233 0.00009 0.00000 0.00281 0.00282 2.11516 A27 1.59684 -0.00037 0.00000 -0.00164 -0.00167 1.59517 A28 1.95290 -0.00008 0.00000 -0.00089 -0.00089 1.95201 A29 1.43311 0.00021 0.00000 0.00379 0.00380 1.43692 A30 1.97972 0.00024 0.00000 0.00058 0.00059 1.98031 A31 1.27826 0.00047 0.00000 -0.00079 -0.00081 1.27745 A32 1.86838 -0.00026 0.00000 -0.00286 -0.00285 1.86552 A33 1.97808 0.00002 0.00000 0.00325 0.00325 1.98133 A34 1.87059 -0.00017 0.00000 -0.00079 -0.00079 1.86980 A35 1.99095 -0.00016 0.00000 -0.00131 -0.00131 1.98964 A36 2.24151 0.00019 0.00000 0.00137 0.00136 2.24287 D1 0.00208 0.00011 0.00000 0.00112 0.00112 0.00320 D2 -2.94310 -0.00020 0.00000 -0.01044 -0.01043 -2.95353 D3 2.96153 0.00006 0.00000 -0.00231 -0.00231 2.95923 D4 0.01636 -0.00026 0.00000 -0.01387 -0.01386 0.00250 D5 -0.02768 -0.00002 0.00000 -0.00018 -0.00018 -0.02786 D6 3.13451 -0.00010 0.00000 -0.00214 -0.00214 3.13237 D7 -2.98401 0.00001 0.00000 0.00323 0.00323 -2.98078 D8 0.17818 -0.00007 0.00000 0.00126 0.00126 0.17945 D9 0.65281 -0.00010 0.00000 -0.00311 -0.00311 0.64970 D10 -2.87411 0.00040 0.00000 0.01349 0.01349 -2.86062 D11 -0.80561 0.00023 0.00000 0.00894 0.00893 -0.79667 D12 -2.67715 -0.00015 0.00000 -0.00669 -0.00669 -2.68384 D13 0.07912 0.00035 0.00000 0.00990 0.00990 0.08903 D14 2.14762 0.00019 0.00000 0.00535 0.00535 2.15297 D15 0.02565 -0.00017 0.00000 -0.00236 -0.00236 0.02329 D16 -3.13429 -0.00013 0.00000 -0.00193 -0.00194 -3.13623 D17 2.96820 0.00017 0.00000 0.00893 0.00894 2.97713 D18 -0.19174 0.00021 0.00000 0.00935 0.00936 -0.18238 D19 -0.65071 0.00022 0.00000 0.01187 0.01187 -0.63883 D20 2.84227 0.00029 0.00000 0.01614 0.01614 2.85841 D21 0.77100 0.00022 0.00000 0.01557 0.01557 0.78657 D22 2.69389 -0.00012 0.00000 0.00008 0.00009 2.69398 D23 -0.09632 -0.00005 0.00000 0.00436 0.00435 -0.09196 D24 -2.16759 -0.00013 0.00000 0.00379 0.00379 -2.16379 D25 -0.02852 0.00012 0.00000 0.00257 0.00257 -0.02594 D26 3.11985 0.00006 0.00000 0.00099 0.00099 3.12084 D27 3.13222 0.00007 0.00000 0.00212 0.00213 3.13435 D28 -0.00260 0.00002 0.00000 0.00054 0.00054 -0.00206 D29 0.00229 -0.00001 0.00000 -0.00154 -0.00154 0.00076 D30 -3.13523 0.00000 0.00000 -0.00100 -0.00100 -3.13623 D31 3.13736 0.00004 0.00000 -0.00001 -0.00001 3.13735 D32 -0.00016 0.00005 0.00000 0.00052 0.00052 0.00036 D33 0.02619 -0.00004 0.00000 0.00033 0.00033 0.02652 D34 -3.13689 0.00005 0.00000 0.00238 0.00238 -3.13451 D35 -3.11963 -0.00005 0.00000 -0.00022 -0.00022 -3.11985 D36 0.00048 0.00004 0.00000 0.00182 0.00182 0.00231 D37 0.87657 0.00008 0.00000 0.00121 0.00121 0.87778 D38 2.67969 0.00007 0.00000 0.00084 0.00085 2.68053 D39 -1.03479 0.00010 0.00000 0.00347 0.00348 -1.03131 D40 -1.28875 0.00007 0.00000 0.00214 0.00213 -1.28662 D41 0.51437 0.00006 0.00000 0.00178 0.00177 0.51613 D42 3.08308 0.00008 0.00000 0.00440 0.00440 3.08747 D43 3.06233 -0.00004 0.00000 -0.00061 -0.00061 3.06171 D44 -1.41774 -0.00005 0.00000 -0.00097 -0.00097 -1.41872 D45 1.15096 -0.00003 0.00000 0.00166 0.00166 1.15262 D46 -0.87014 -0.00023 0.00000 -0.00665 -0.00664 -0.87678 D47 -2.67036 -0.00011 0.00000 -0.00357 -0.00357 -2.67393 D48 1.02485 0.00000 0.00000 -0.00312 -0.00312 1.02173 D49 1.30318 -0.00022 0.00000 -0.00975 -0.00975 1.29343 D50 -0.49704 -0.00010 0.00000 -0.00667 -0.00667 -0.50371 D51 -3.08501 0.00001 0.00000 -0.00622 -0.00623 -3.09124 D52 -3.05141 -0.00021 0.00000 -0.00916 -0.00914 -3.06055 D53 1.43156 -0.00010 0.00000 -0.00608 -0.00607 1.42549 D54 -1.15641 0.00001 0.00000 -0.00563 -0.00563 -1.16204 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.032525 0.001800 NO RMS Displacement 0.007160 0.001200 NO Predicted change in Energy=-3.258553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795612 -0.714003 -0.464756 2 6 0 0.809114 0.744447 -0.423852 3 6 0 1.996110 1.402152 0.107869 4 6 0 3.069897 0.690573 0.528131 5 6 0 3.055157 -0.756638 0.489749 6 6 0 1.967547 -1.422998 0.032074 7 6 0 -0.373509 -1.377988 -0.752766 8 6 0 -0.346220 1.446000 -0.670239 9 1 0 1.989653 2.491671 0.136910 10 1 0 3.966167 1.179646 0.908356 11 1 0 3.940916 -1.283393 0.843343 12 1 0 1.938972 -2.512180 0.003188 13 1 0 -1.107543 -1.029371 -1.473307 14 1 0 -1.095393 1.151718 -1.398819 15 1 0 -0.437096 2.491309 -0.398054 16 1 0 -0.485649 -2.435314 -0.542206 17 16 0 -1.598111 -0.009657 0.732095 18 8 0 -2.944396 0.009812 0.262593 19 8 0 -1.128271 -0.065788 2.075132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459085 0.000000 3 C 2.499441 1.457485 0.000000 4 C 2.851496 2.453633 1.354985 0.000000 5 C 2.453251 2.851777 2.434706 1.447795 0.000000 6 C 1.457033 2.499530 2.826311 2.434837 1.355137 7 C 1.375017 2.451838 3.752995 4.216241 3.699415 8 C 2.451860 1.373929 2.468579 3.698191 4.215039 9 H 3.473338 2.181953 1.089924 2.136337 3.436758 10 H 3.940020 3.454151 2.138086 1.089524 2.180451 11 H 3.453732 3.940317 3.396373 2.180499 1.089526 12 H 2.181671 3.473408 3.916149 3.436886 2.136478 13 H 2.176840 2.814491 4.247950 4.941150 4.610427 14 H 2.815899 2.177976 3.448219 4.612530 4.943236 15 H 3.434828 2.145981 2.713432 4.049626 4.851102 16 H 2.147217 3.435301 4.616045 4.853730 4.052184 17 S 2.767394 2.774819 3.911686 4.724640 4.719070 18 O 3.878222 3.885837 5.135285 6.058520 6.052577 19 O 3.251545 3.264179 3.973252 4.537611 4.526786 6 7 8 9 10 6 C 0.000000 7 C 2.469523 0.000000 8 C 3.752054 2.825326 0.000000 9 H 3.916135 4.620641 2.683508 0.000000 10 H 3.396484 5.304112 4.599955 2.494623 0.000000 11 H 2.138184 4.601171 5.302834 4.307851 2.464026 12 H 1.089940 2.684293 4.619827 5.005894 4.307949 13 H 3.446345 1.086056 2.711456 4.958140 6.024500 14 H 4.249497 2.708859 1.085675 3.697492 5.562663 15 H 4.614014 3.886043 1.083981 2.485014 4.776598 16 H 2.715282 1.083904 3.885927 5.555492 5.915296 17 S 3.898908 2.361524 2.377543 4.413948 5.692689 18 O 5.121842 3.092960 3.111805 5.524514 7.038565 19 O 3.949709 3.207576 3.230196 4.474232 5.372688 11 12 13 14 15 11 H 0.000000 12 H 2.494706 0.000000 13 H 5.560425 3.695945 0.000000 14 H 6.026729 4.959551 2.182395 0.000000 15 H 5.912396 5.553522 3.741772 1.797050 0.000000 16 H 4.779241 2.486394 1.797324 3.737963 4.928971 17 S 5.684681 4.393733 2.478764 2.478369 2.979937 18 O 7.029735 5.502274 2.732632 2.735516 3.588988 19 O 5.356914 4.436865 3.677002 3.681268 3.623965 16 17 18 19 16 H 0.000000 17 S 2.957233 0.000000 18 O 3.559744 1.425936 0.000000 19 O 3.588604 1.423955 2.566968 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 0.655344 -0.717548 -0.657892 2 6 0 0.662971 0.741396 -0.639126 3 6 0 1.811720 1.411090 -0.042345 4 6 0 2.857703 0.709576 0.457438 5 6 0 2.848653 -0.738097 0.440932 6 6 0 1.794321 -1.414974 -0.075419 7 6 0 -0.491286 -1.389676 -1.010247 8 6 0 -0.475589 1.435327 -0.970520 9 1 0 1.801007 2.500902 -0.030906 10 1 0 3.726483 1.207371 0.886953 11 1 0 3.710896 -1.256449 0.859161 12 1 0 1.770065 -2.504560 -0.088968 13 1 0 -1.178044 -1.054655 -1.782027 14 1 0 -1.175522 1.127356 -1.741195 15 1 0 -0.586143 2.484442 -0.721225 16 1 0 -0.614459 -2.443956 -0.790771 17 16 0 -1.812186 -0.002371 0.370840 18 8 0 -3.125396 0.005481 -0.184777 19 8 0 -1.429895 -0.036116 1.742103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035757 0.7001352 0.6541001 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 337.6433122194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008474 -0.000180 -0.001177 Ang= 0.98 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) = 0.401310786270E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 -0.000742911 -0.000777339 0.000346974 2 6 -0.000378077 0.000532237 0.000524701 3 6 0.000312385 0.000079430 -0.000117722 4 6 -0.000143465 0.000200840 -0.000049600 5 6 -0.000196712 -0.000245217 -0.000096583 6 6 0.000431426 -0.000056194 -0.000147428 7 6 0.000547772 0.000166678 -0.000239432 8 6 0.000007765 0.000032902 -0.000069366 9 1 -0.000008431 -0.000011441 0.000029444 10 1 -0.000006927 0.000000902 0.000004690 11 1 -0.000015544 -0.000000305 0.000020010 12 1 -0.000007867 0.000009636 0.000046488 13 1 -0.000104315 -0.000079701 0.000005278 14 1 0.000048545 0.000086251 -0.000097513 15 1 -0.000026321 -0.000023879 -0.000066119 16 1 0.000025914 -0.000023261 -0.000019062 17 16 0.000002784 -0.000076473 0.000056414 18 8 0.000146501 0.000089502 -0.000002073 19 8 0.000107478 0.000095433 -0.000129103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777339 RMS 0.000229157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668557 RMS 0.000118372 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05955 0.00299 0.00471 0.00972 0.01052 Eigenvalues --- 0.01168 0.01248 0.01554 0.01907 0.02164 Eigenvalues --- 0.02288 0.02623 0.02739 0.02898 0.02961 Eigenvalues --- 0.03342 0.03477 0.03658 0.04130 0.04396 Eigenvalues --- 0.04587 0.05122 0.05174 0.06026 0.09942 Eigenvalues --- 0.10220 0.10491 0.10906 0.11421 0.11528 Eigenvalues --- 0.14963 0.15327 0.16062 0.25712 0.25769 Eigenvalues --- 0.26168 0.26315 0.27011 0.27034 0.27694 Eigenvalues --- 0.28123 0.32006 0.37348 0.40065 0.47168 Eigenvalues --- 0.50035 0.51311 0.51941 0.53469 0.54302 Eigenvalues --- 0.71337 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D22 A31 1 -0.61453 -0.56331 -0.22642 -0.21304 0.17182 D9 D12 A29 D54 A23 1 0.16849 0.16663 0.12545 0.08662 0.08543 RFO step: Lambda0=2.260748962D-08 Lambda=-2.13337251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533056 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75727 0.00067 0.00000 0.00148 0.00148 2.75876 R2 2.75339 0.00016 0.00000 0.00020 0.00020 2.75359 R3 2.59841 -0.00049 0.00000 -0.00192 -0.00191 2.59650 R4 2.75425 0.00011 0.00000 -0.00033 -0.00033 2.75392 R5 2.59635 -0.00011 0.00000 0.00121 0.00121 2.59756 R6 2.56055 -0.00014 0.00000 -0.00008 -0.00008 2.56047 R7 2.05966 -0.00001 0.00000 -0.00003 -0.00003 2.05963 R8 2.73594 0.00020 0.00000 0.00024 0.00023 2.73617 R9 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R10 2.56084 -0.00022 0.00000 -0.00045 -0.00045 2.56039 R11 2.05891 -0.00001 0.00000 0.00002 0.00002 2.05892 R12 2.05969 -0.00001 0.00000 -0.00004 -0.00004 2.05965 R13 2.05235 0.00004 0.00000 -0.00017 -0.00017 2.05218 R14 2.04828 0.00002 0.00000 -0.00015 -0.00015 2.04813 R15 4.46263 0.00006 0.00000 0.01539 0.01538 4.47802 R16 2.05163 0.00001 0.00000 0.00020 0.00020 2.05183 R17 2.04843 -0.00004 0.00000 -0.00004 -0.00004 2.04838 R18 4.49291 -0.00013 0.00000 -0.01259 -0.01259 4.48031 R19 2.69463 -0.00014 0.00000 -0.00075 -0.00075 2.69388 R20 2.69089 -0.00009 0.00000 -0.00040 -0.00040 2.69049 A1 2.05939 -0.00007 0.00000 -0.00011 -0.00011 2.05928 A2 2.09027 0.00012 0.00000 0.00051 0.00052 2.09078 A3 2.11804 -0.00003 0.00000 0.00068 0.00066 2.11870 A4 2.05876 -0.00007 0.00000 -0.00004 -0.00004 2.05872 A5 2.09161 0.00008 0.00000 0.00087 0.00086 2.09247 A6 2.11746 0.00000 0.00000 0.00021 0.00020 2.11766 A7 2.11949 -0.00004 0.00000 -0.00012 -0.00012 2.11936 A8 2.04428 0.00002 0.00000 0.00007 0.00007 2.04435 A9 2.11928 0.00001 0.00000 0.00008 0.00008 2.11936 A10 2.10442 0.00010 0.00000 0.00028 0.00028 2.10469 A11 2.12282 -0.00005 0.00000 -0.00001 -0.00001 2.12282 A12 2.05594 -0.00005 0.00000 -0.00027 -0.00027 2.05567 A13 2.10442 0.00010 0.00000 0.00022 0.00022 2.10464 A14 2.05601 -0.00005 0.00000 -0.00031 -0.00031 2.05570 A15 2.12275 -0.00005 0.00000 0.00010 0.00010 2.12284 A16 2.11932 -0.00002 0.00000 -0.00011 -0.00011 2.11921 A17 2.04445 0.00002 0.00000 -0.00009 -0.00009 2.04435 A18 2.11926 0.00000 0.00000 0.00023 0.00023 2.11949 A19 2.16352 0.00010 0.00000 0.00188 0.00185 2.16537 A20 2.11569 -0.00002 0.00000 0.00116 0.00116 2.11685 A21 1.60021 -0.00027 0.00000 -0.00682 -0.00680 1.59341 A22 1.95204 -0.00005 0.00000 -0.00040 -0.00040 1.95164 A23 1.45119 0.00007 0.00000 -0.00411 -0.00410 1.44709 A24 1.97080 0.00017 0.00000 0.00414 0.00414 1.97495 A25 2.16784 0.00000 0.00000 -0.00090 -0.00090 2.16694 A26 2.11516 0.00007 0.00000 0.00078 0.00078 2.11594 A27 1.59517 -0.00032 0.00000 -0.00230 -0.00231 1.59286 A28 1.95201 -0.00007 0.00000 -0.00094 -0.00094 1.95107 A29 1.43692 0.00021 0.00000 0.00687 0.00688 1.44379 A30 1.98031 0.00013 0.00000 -0.00126 -0.00126 1.97905 A31 1.27745 0.00024 0.00000 0.00074 0.00073 1.27818 A32 1.86552 -0.00003 0.00000 -0.00047 -0.00047 1.86506 A33 1.98133 -0.00007 0.00000 0.00054 0.00054 1.98187 A34 1.86980 -0.00010 0.00000 0.00331 0.00331 1.87311 A35 1.98964 -0.00013 0.00000 -0.00902 -0.00902 1.98062 A36 2.24287 0.00013 0.00000 0.00355 0.00354 2.24641 D1 0.00320 -0.00001 0.00000 -0.00045 -0.00045 0.00275 D2 -2.95353 -0.00012 0.00000 -0.00666 -0.00666 -2.96019 D3 2.95923 0.00008 0.00000 0.00605 0.00605 2.96528 D4 0.00250 -0.00004 0.00000 -0.00017 -0.00017 0.00234 D5 -0.02786 0.00005 0.00000 0.00290 0.00290 -0.02495 D6 3.13237 0.00001 0.00000 0.00095 0.00095 3.13332 D7 -2.98078 -0.00005 0.00000 -0.00368 -0.00368 -2.98446 D8 0.17945 -0.00009 0.00000 -0.00564 -0.00564 0.17381 D9 0.64970 -0.00009 0.00000 -0.00923 -0.00923 0.64047 D10 -2.86062 0.00000 0.00000 -0.00025 -0.00025 -2.86087 D11 -0.79667 0.00002 0.00000 0.00043 0.00044 -0.79623 D12 -2.68384 0.00000 0.00000 -0.00259 -0.00259 -2.68644 D13 0.08903 0.00009 0.00000 0.00638 0.00639 0.09541 D14 2.15297 0.00010 0.00000 0.00707 0.00708 2.16005 D15 0.02329 -0.00004 0.00000 -0.00229 -0.00229 0.02100 D16 -3.13623 -0.00002 0.00000 -0.00087 -0.00087 -3.13710 D17 2.97713 0.00009 0.00000 0.00409 0.00409 2.98123 D18 -0.18238 0.00011 0.00000 0.00552 0.00552 -0.17687 D19 -0.63883 0.00004 0.00000 -0.00060 -0.00060 -0.63943 D20 2.85841 0.00003 0.00000 0.00334 0.00334 2.86175 D21 0.78657 0.00007 0.00000 0.00622 0.00622 0.79280 D22 2.69398 -0.00008 0.00000 -0.00701 -0.00701 2.68698 D23 -0.09196 -0.00008 0.00000 -0.00307 -0.00307 -0.09503 D24 -2.16379 -0.00004 0.00000 -0.00019 -0.00019 -2.16398 D25 -0.02594 0.00004 0.00000 0.00265 0.00265 -0.02329 D26 3.12084 0.00003 0.00000 0.00178 0.00178 3.12262 D27 3.13435 0.00002 0.00000 0.00117 0.00117 3.13551 D28 -0.00206 0.00001 0.00000 0.00029 0.00029 -0.00176 D29 0.00076 0.00000 0.00000 -0.00015 -0.00015 0.00061 D30 -3.13623 -0.00001 0.00000 -0.00069 -0.00069 -3.13693 D31 3.13735 0.00001 0.00000 0.00069 0.00069 3.13804 D32 0.00036 0.00001 0.00000 0.00015 0.00015 0.00051 D33 0.02652 -0.00005 0.00000 -0.00267 -0.00267 0.02385 D34 -3.13451 0.00000 0.00000 -0.00063 -0.00063 -3.13514 D35 -3.11985 -0.00004 0.00000 -0.00211 -0.00211 -3.12196 D36 0.00231 0.00000 0.00000 -0.00007 -0.00007 0.00223 D37 0.87778 0.00010 0.00000 0.00358 0.00360 0.88137 D38 2.68053 0.00006 0.00000 0.00742 0.00743 2.68796 D39 -1.03131 0.00015 0.00000 0.01336 0.01338 -1.01793 D40 -1.28662 -0.00003 0.00000 0.00064 0.00063 -1.28599 D41 0.51613 -0.00007 0.00000 0.00448 0.00447 0.52060 D42 3.08747 0.00001 0.00000 0.01042 0.01042 3.09789 D43 3.06171 -0.00001 0.00000 0.00261 0.00262 3.06433 D44 -1.41872 -0.00005 0.00000 0.00645 0.00645 -1.41226 D45 1.15262 0.00004 0.00000 0.01240 0.01240 1.16502 D46 -0.87678 -0.00004 0.00000 -0.00299 -0.00298 -0.87976 D47 -2.67393 -0.00009 0.00000 -0.00188 -0.00187 -2.67580 D48 1.02173 -0.00001 0.00000 -0.00060 -0.00060 1.02113 D49 1.29343 -0.00001 0.00000 -0.00399 -0.00398 1.28945 D50 -0.50371 -0.00006 0.00000 -0.00287 -0.00287 -0.50659 D51 -3.09124 0.00002 0.00000 -0.00160 -0.00160 -3.09284 D52 -3.06055 0.00001 0.00000 -0.00219 -0.00219 -3.06274 D53 1.42549 -0.00004 0.00000 -0.00108 -0.00108 1.42441 D54 -1.16204 0.00004 0.00000 0.00020 0.00019 -1.16185 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.033811 0.001800 NO RMS Displacement 0.005332 0.001200 NO Predicted change in Energy=-1.068245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794445 -0.716607 -0.462907 2 6 0 0.806078 0.742575 -0.419613 3 6 0 1.992970 1.400868 0.111141 4 6 0 3.067243 0.689757 0.530809 5 6 0 3.054597 -0.757525 0.489759 6 6 0 1.968543 -1.424739 0.030341 7 6 0 -0.371439 -1.381617 -0.756796 8 6 0 -0.348897 1.444528 -0.670082 9 1 0 1.985548 2.490337 0.141251 10 1 0 3.962965 1.179170 0.911898 11 1 0 3.941252 -1.283356 0.842507 12 1 0 1.941757 -2.513875 -0.001110 13 1 0 -1.107875 -1.030605 -1.473579 14 1 0 -1.093957 1.150779 -1.403237 15 1 0 -0.441025 2.490130 -0.399546 16 1 0 -0.483814 -2.439377 -0.548968 17 16 0 -1.595786 -0.004081 0.732727 18 8 0 -2.943459 0.011531 0.268298 19 8 0 -1.116191 -0.047896 2.072547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459870 0.000000 3 C 2.499938 1.457313 0.000000 4 C 2.851480 2.453357 1.354940 0.000000 5 C 2.453066 2.851859 2.434967 1.447919 0.000000 6 C 1.457138 2.500207 2.826867 2.434893 1.354900 7 C 1.374007 2.452026 3.753127 4.215810 3.698799 8 C 2.453703 1.374569 2.469121 3.698897 4.216402 9 H 3.473934 2.181832 1.089911 2.136331 3.436995 10 H 3.939996 3.453906 2.138046 1.089528 2.180394 11 H 3.453650 3.940388 3.396433 2.180417 1.089534 12 H 2.181686 3.474101 3.916687 3.436992 2.136383 13 H 2.176896 2.813935 4.247192 4.940529 4.610363 14 H 2.817342 2.178137 3.447464 4.611796 4.943234 15 H 3.437087 2.147002 2.715074 4.051525 4.853608 16 H 2.146926 3.435895 4.617107 4.854627 4.053139 17 S 2.765942 2.766646 3.903769 4.718688 4.717285 18 O 3.877729 3.881582 5.130623 6.054540 6.051213 19 O 3.244416 3.245124 3.951318 4.519094 4.517108 6 7 8 9 10 6 C 0.000000 7 C 2.469202 0.000000 8 C 3.754173 2.827564 0.000000 9 H 3.916684 4.621028 2.683582 0.000000 10 H 3.396351 5.303699 4.600569 2.494641 0.000000 11 H 2.138033 4.600731 5.304211 4.307818 2.463598 12 H 1.089919 2.684017 4.622075 5.006429 4.307835 13 H 3.446950 1.085967 2.710708 4.957215 6.023871 14 H 4.250570 2.711632 1.085780 3.696378 5.561755 15 H 4.617036 3.888817 1.083957 2.486105 4.778455 16 H 2.716458 1.083826 3.888134 5.556639 5.916236 17 S 3.900776 2.369664 2.370880 4.404307 5.686114 18 O 5.123209 3.099511 3.108985 5.518671 7.033939 19 O 3.947390 3.215378 3.215289 4.448968 5.352627 11 12 13 14 15 11 H 0.000000 12 H 2.494764 0.000000 13 H 5.560739 3.697094 0.000000 14 H 6.026750 4.960969 2.182563 0.000000 15 H 5.914917 5.556660 3.740831 1.796546 0.000000 16 H 4.780564 2.487789 1.796940 3.740491 4.931957 17 S 5.683958 4.399067 2.481853 2.479491 2.972643 18 O 7.028919 5.505960 2.736705 2.740907 3.584919 19 O 5.349495 4.442089 3.679782 3.676737 3.606754 16 17 18 19 16 H 0.000000 17 S 2.968145 0.000000 18 O 3.567174 1.425539 0.000000 19 O 3.604361 1.423745 2.568610 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 0.654736 -0.728513 -0.647934 2 6 0 0.656593 0.731354 -0.645619 3 6 0 1.803919 1.412145 -0.059165 4 6 0 2.852519 0.720235 0.448340 5 6 0 2.849450 -0.727681 0.447860 6 6 0 1.798231 -1.414716 -0.060741 7 6 0 -0.486753 -1.409211 -0.996570 8 6 0 -0.483328 1.418341 -0.989230 9 1 0 1.789373 2.501958 -0.060674 10 1 0 3.719661 1.226083 0.871724 11 1 0 3.714215 -1.237510 0.871346 12 1 0 1.778723 -2.504458 -0.062763 13 1 0 -1.177474 -1.083387 -1.768625 14 1 0 -1.178522 1.099158 -1.759779 15 1 0 -0.597583 2.470516 -0.755058 16 1 0 -0.607139 -2.461419 -0.766257 17 16 0 -1.810500 0.001609 0.371855 18 8 0 -3.125745 -0.004752 -0.177920 19 8 0 -1.417438 -0.001300 1.740265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0032515 0.7014652 0.6551073 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 337.7188292869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007113 -0.000578 -0.000882 Ang= 0.82 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) = 0.400354024748E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 -0.000313003 -0.000125967 -0.000095147 2 6 -0.000481736 0.000667761 -0.000191223 3 6 0.000159034 0.000043585 0.000181662 4 6 -0.000074178 0.000179470 -0.000070305 5 6 -0.000039244 -0.000142342 -0.000048456 6 6 0.000193887 -0.000107882 0.000139246 7 6 0.000116467 0.000028617 -0.000124661 8 6 0.000631429 -0.000354934 -0.000089571 9 1 -0.000003307 -0.000001307 0.000029546 10 1 0.000001743 0.000009832 -0.000015309 11 1 -0.000000813 -0.000008191 -0.000004872 12 1 0.000004660 -0.000000794 0.000013554 13 1 -0.000092074 -0.000048506 0.000091707 14 1 -0.000015849 -0.000010993 0.000004834 15 1 0.000065507 -0.000037190 0.000004043 16 1 0.000080423 -0.000049922 -0.000058131 17 16 -0.000149580 -0.000178999 0.000098037 18 8 -0.000035601 0.000115030 0.000036713 19 8 -0.000047766 0.000022733 0.000098334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667761 RMS 0.000174074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653148 RMS 0.000087660 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06395 0.00329 0.00609 0.00879 0.01093 Eigenvalues --- 0.01187 0.01249 0.01573 0.01878 0.02163 Eigenvalues --- 0.02293 0.02634 0.02743 0.02955 0.02973 Eigenvalues --- 0.03287 0.03475 0.03625 0.03899 0.04386 Eigenvalues --- 0.04604 0.05124 0.05168 0.06160 0.09991 Eigenvalues --- 0.10242 0.10508 0.10906 0.11422 0.11532 Eigenvalues --- 0.14970 0.15327 0.16090 0.25712 0.25769 Eigenvalues --- 0.26170 0.26315 0.27018 0.27034 0.27696 Eigenvalues --- 0.28123 0.32104 0.37379 0.40015 0.47177 Eigenvalues --- 0.50033 0.51314 0.51959 0.53462 0.54304 Eigenvalues --- 0.71383 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D22 D9 1 -0.59500 -0.57982 -0.22157 -0.19049 0.19018 D12 A31 A29 A23 D21 1 0.17237 0.16969 0.10694 0.09954 -0.09612 RFO step: Lambda0=2.038618247D-06 Lambda=-4.99239068D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224154 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00023 0.00000 0.00038 0.00038 2.75914 R2 2.75359 0.00021 0.00000 0.00009 0.00009 2.75368 R3 2.59650 -0.00007 0.00000 0.00038 0.00038 2.59687 R4 2.75392 0.00014 0.00000 -0.00010 -0.00010 2.75382 R5 2.59756 -0.00065 0.00000 -0.00152 -0.00152 2.59603 R6 2.56047 -0.00010 0.00000 0.00013 0.00013 2.56060 R7 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05960 R8 2.73617 0.00017 0.00000 -0.00007 -0.00007 2.73610 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05891 R10 2.56039 -0.00004 0.00000 0.00027 0.00027 2.56066 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05965 0.00000 0.00000 -0.00004 -0.00004 2.05961 R13 2.05218 -0.00001 0.00000 -0.00009 -0.00009 2.05209 R14 2.04813 0.00003 0.00000 0.00030 0.00030 2.04843 R15 4.47802 0.00013 0.00000 -0.00294 -0.00294 4.47507 R16 2.05183 0.00001 0.00000 0.00000 0.00000 2.05183 R17 2.04838 -0.00004 0.00000 0.00025 0.00025 2.04863 R18 4.48031 0.00022 0.00000 -0.00267 -0.00267 4.47765 R19 2.69388 0.00002 0.00000 0.00020 0.00020 2.69408 R20 2.69049 0.00008 0.00000 0.00014 0.00014 2.69063 A1 2.05928 -0.00005 0.00000 -0.00021 -0.00021 2.05907 A2 2.09078 0.00002 0.00000 0.00077 0.00077 2.09156 A3 2.11870 0.00003 0.00000 -0.00050 -0.00050 2.11820 A4 2.05872 0.00001 0.00000 0.00023 0.00023 2.05895 A5 2.09247 -0.00005 0.00000 -0.00113 -0.00113 2.09134 A6 2.11766 0.00004 0.00000 0.00101 0.00101 2.11867 A7 2.11936 -0.00002 0.00000 -0.00014 -0.00015 2.11922 A8 2.04435 0.00002 0.00000 0.00008 0.00008 2.04443 A9 2.11936 0.00000 0.00000 0.00006 0.00006 2.11941 A10 2.10469 0.00005 0.00000 0.00004 0.00004 2.10473 A11 2.12282 -0.00003 0.00000 -0.00012 -0.00012 2.12270 A12 2.05567 -0.00001 0.00000 0.00008 0.00008 2.05575 A13 2.10464 0.00004 0.00000 0.00009 0.00009 2.10472 A14 2.05570 -0.00001 0.00000 0.00006 0.00006 2.05576 A15 2.12284 -0.00003 0.00000 -0.00015 -0.00015 2.12269 A16 2.11921 -0.00003 0.00000 -0.00004 -0.00004 2.11917 A17 2.04435 0.00003 0.00000 0.00017 0.00017 2.04453 A18 2.11949 0.00001 0.00000 -0.00013 -0.00013 2.11936 A19 2.16537 0.00000 0.00000 0.00059 0.00059 2.16597 A20 2.11685 0.00001 0.00000 -0.00113 -0.00113 2.11572 A21 1.59341 -0.00001 0.00000 0.00043 0.00043 1.59384 A22 1.95164 -0.00002 0.00000 0.00025 0.00025 1.95189 A23 1.44709 -0.00003 0.00000 -0.00158 -0.00158 1.44551 A24 1.97495 0.00005 0.00000 0.00223 0.00223 1.97718 A25 2.16694 0.00007 0.00000 0.00227 0.00227 2.16921 A26 2.11594 -0.00011 0.00000 -0.00182 -0.00182 2.11411 A27 1.59286 0.00013 0.00000 0.00104 0.00104 1.59390 A28 1.95107 0.00003 0.00000 -0.00083 -0.00083 1.95024 A29 1.44379 -0.00004 0.00000 0.00114 0.00113 1.44493 A30 1.97905 -0.00004 0.00000 -0.00038 -0.00038 1.97867 A31 1.27818 -0.00011 0.00000 0.00066 0.00066 1.27883 A32 1.86506 0.00005 0.00000 -0.00064 -0.00064 1.86442 A33 1.98187 0.00009 0.00000 0.00255 0.00255 1.98442 A34 1.87311 0.00004 0.00000 -0.00249 -0.00249 1.87062 A35 1.98062 -0.00001 0.00000 0.00176 0.00176 1.98238 A36 2.24641 -0.00007 0.00000 -0.00105 -0.00105 2.24536 D1 0.00275 -0.00003 0.00000 -0.00093 -0.00093 0.00182 D2 -2.96019 -0.00004 0.00000 -0.00172 -0.00172 -2.96191 D3 2.96528 -0.00001 0.00000 -0.00064 -0.00064 2.96464 D4 0.00234 -0.00001 0.00000 -0.00142 -0.00142 0.00091 D5 -0.02495 0.00000 0.00000 -0.00050 -0.00050 -0.02545 D6 3.13332 0.00001 0.00000 -0.00026 -0.00026 3.13306 D7 -2.98446 -0.00003 0.00000 -0.00094 -0.00094 -2.98540 D8 0.17381 -0.00002 0.00000 -0.00070 -0.00070 0.17310 D9 0.64047 -0.00007 0.00000 0.00013 0.00013 0.64059 D10 -2.86087 -0.00008 0.00000 -0.00085 -0.00084 -2.86172 D11 -0.79623 -0.00003 0.00000 0.00179 0.00179 -0.79445 D12 -2.68644 -0.00005 0.00000 0.00047 0.00047 -2.68596 D13 0.09541 -0.00007 0.00000 -0.00050 -0.00050 0.09491 D14 2.16005 -0.00001 0.00000 0.00213 0.00213 2.16218 D15 0.02100 0.00005 0.00000 0.00178 0.00178 0.02278 D16 -3.13710 0.00002 0.00000 0.00141 0.00141 -3.13569 D17 2.98123 0.00005 0.00000 0.00235 0.00235 2.98358 D18 -0.17687 0.00002 0.00000 0.00198 0.00198 -0.17489 D19 -0.63943 0.00000 0.00000 -0.00199 -0.00199 -0.64142 D20 2.86175 0.00003 0.00000 -0.00045 -0.00045 2.86130 D21 0.79280 0.00003 0.00000 -0.00007 -0.00007 0.79273 D22 2.68698 -0.00001 0.00000 -0.00271 -0.00271 2.68426 D23 -0.09503 0.00003 0.00000 -0.00117 -0.00117 -0.09620 D24 -2.16398 0.00003 0.00000 -0.00079 -0.00079 -2.16477 D25 -0.02329 -0.00003 0.00000 -0.00118 -0.00118 -0.02447 D26 3.12262 -0.00003 0.00000 -0.00110 -0.00110 3.12152 D27 3.13551 -0.00001 0.00000 -0.00079 -0.00079 3.13472 D28 -0.00176 0.00000 0.00000 -0.00071 -0.00071 -0.00247 D29 0.00061 0.00000 0.00000 -0.00031 -0.00031 0.00029 D30 -3.13693 0.00000 0.00000 -0.00003 -0.00003 -3.13696 D31 3.13804 -0.00001 0.00000 -0.00040 -0.00040 3.13765 D32 0.00051 0.00000 0.00000 -0.00012 -0.00012 0.00040 D33 0.02385 0.00002 0.00000 0.00116 0.00116 0.02501 D34 -3.13514 0.00001 0.00000 0.00091 0.00091 -3.13422 D35 -3.12196 0.00001 0.00000 0.00087 0.00087 -3.12109 D36 0.00223 0.00000 0.00000 0.00062 0.00062 0.00286 D37 0.88137 -0.00009 0.00000 -0.00148 -0.00148 0.87990 D38 2.68796 -0.00008 0.00000 -0.00384 -0.00384 2.68412 D39 -1.01793 -0.00002 0.00000 -0.00322 -0.00322 -1.02116 D40 -1.28599 -0.00009 0.00000 -0.00211 -0.00211 -1.28810 D41 0.52060 -0.00008 0.00000 -0.00447 -0.00447 0.51613 D42 3.09789 -0.00003 0.00000 -0.00385 -0.00385 3.09404 D43 3.06433 -0.00006 0.00000 -0.00179 -0.00179 3.06254 D44 -1.41226 -0.00005 0.00000 -0.00416 -0.00416 -1.41642 D45 1.16502 0.00000 0.00000 -0.00354 -0.00354 1.16148 D46 -0.87976 -0.00008 0.00000 -0.00011 -0.00011 -0.87987 D47 -2.67580 -0.00010 0.00000 -0.00018 -0.00018 -2.67597 D48 1.02113 -0.00002 0.00000 0.00264 0.00264 1.02377 D49 1.28945 -0.00003 0.00000 0.00197 0.00197 1.29142 D50 -0.50659 -0.00004 0.00000 0.00190 0.00190 -0.50469 D51 -3.09284 0.00003 0.00000 0.00472 0.00472 -3.08812 D52 -3.06274 -0.00001 0.00000 0.00153 0.00153 -3.06121 D53 1.42441 -0.00003 0.00000 0.00146 0.00146 1.42587 D54 -1.16185 0.00005 0.00000 0.00428 0.00428 -1.15757 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.011985 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-1.476534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794131 -0.716508 -0.461781 2 6 0 0.806061 0.742866 -0.418224 3 6 0 1.992994 1.401104 0.112358 4 6 0 3.068114 0.689857 0.529850 5 6 0 3.055691 -0.757365 0.487893 6 6 0 1.968833 -1.424683 0.030105 7 6 0 -0.371774 -1.382282 -0.754790 8 6 0 -0.348691 1.443374 -0.669340 9 1 0 1.985106 2.490514 0.143854 10 1 0 3.964288 1.179278 0.909873 11 1 0 3.942993 -1.283302 0.838829 12 1 0 1.942114 -2.513807 -0.001118 13 1 0 -1.109258 -1.032279 -1.470912 14 1 0 -1.093531 1.151836 -1.403603 15 1 0 -0.440224 2.488911 -0.397826 16 1 0 -0.481980 -2.440461 -0.547112 17 16 0 -1.596534 -0.004145 0.731358 18 8 0 -2.942842 0.013734 0.262741 19 8 0 -1.122533 -0.046645 2.073287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460073 0.000000 3 C 2.500238 1.457259 0.000000 4 C 2.851700 2.453271 1.355011 0.000000 5 C 2.453202 2.851767 2.435024 1.447883 0.000000 6 C 1.457185 2.500261 2.827087 2.435045 1.355043 7 C 1.374207 2.452922 3.753840 4.216265 3.698959 8 C 2.452390 1.373762 2.469074 3.698703 4.215715 9 H 3.474220 2.181823 1.089894 2.136415 3.437038 10 H 3.940220 3.453794 2.138045 1.089531 2.180413 11 H 3.453719 3.940290 3.396512 2.180421 1.089528 12 H 2.181825 3.474265 3.916886 3.437044 2.136417 13 H 2.177371 2.815624 4.248772 4.941582 4.610780 14 H 2.817979 2.178687 3.447740 4.612045 4.943566 15 H 3.435468 2.145301 2.713699 4.050385 4.852240 16 H 2.146568 3.436457 4.617144 4.854061 4.052057 17 S 2.765198 2.766230 3.904177 4.720295 4.719090 18 O 3.875971 3.879384 5.129316 6.054757 6.052080 19 O 3.247906 3.248143 3.955721 4.526163 4.525058 6 7 8 9 10 6 C 0.000000 7 C 2.469069 0.000000 8 C 3.753117 2.827042 0.000000 9 H 3.916883 4.621796 2.684100 0.000000 10 H 3.396534 5.304161 4.600592 2.494652 0.000000 11 H 2.138067 4.600721 5.303573 4.307900 2.463697 12 H 1.089900 2.683738 4.620995 5.006606 4.307896 13 H 3.446980 1.085917 2.711058 4.959095 6.024947 14 H 4.251122 2.713603 1.085782 3.696578 5.561875 15 H 4.615506 3.888219 1.084088 2.485085 4.777546 16 H 2.715045 1.083983 3.888043 5.556839 5.915624 17 S 3.901477 2.368107 2.369468 4.404160 5.688154 18 O 5.123252 3.097518 3.105200 5.516633 7.034608 19 O 3.953495 3.216455 3.215741 4.451663 5.360239 11 12 13 14 15 11 H 0.000000 12 H 2.494629 0.000000 13 H 5.560859 3.696767 0.000000 14 H 6.027020 4.961758 2.185208 0.000000 15 H 5.913671 5.555188 3.741377 1.796154 0.000000 16 H 4.779146 2.485904 1.797181 3.743283 4.931809 17 S 5.686313 4.399654 2.478808 2.479387 2.971100 18 O 7.030569 5.506439 2.731616 2.737139 3.581333 19 O 5.358429 4.447708 3.678722 3.677766 3.605688 16 17 18 19 16 H 0.000000 17 S 2.968561 0.000000 18 O 3.568582 1.425646 0.000000 19 O 3.606544 1.423818 2.568121 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 0.654851 -0.729121 -0.645721 2 6 0 0.656699 0.730951 -0.644636 3 6 0 1.804029 1.412514 -0.059220 4 6 0 2.853825 0.721140 0.446731 5 6 0 2.851322 -0.726741 0.446851 6 6 0 1.799258 -1.414569 -0.059308 7 6 0 -0.486629 -1.411141 -0.992587 8 6 0 -0.483137 1.415897 -0.989376 9 1 0 1.788714 2.502299 -0.060496 10 1 0 3.721449 1.227575 0.868429 11 1 0 3.717012 -1.236118 0.868973 12 1 0 1.780017 -2.504299 -0.059972 13 1 0 -1.178609 -1.087245 -1.764253 14 1 0 -1.178102 1.097960 -1.760649 15 1 0 -0.597034 2.468257 -0.755256 16 1 0 -0.604595 -2.463543 -0.761172 17 16 0 -1.810652 0.001328 0.371167 18 8 0 -3.124357 -0.003708 -0.182565 19 8 0 -1.423111 0.001245 1.741229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043450 0.7011736 0.6547388 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 337.7100954062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000561 0.000192 -0.000046 Ang= 0.07 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) = 0.400310172188E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092955 -0.000084611 -0.000056555 2 6 0.000165063 -0.000306405 -0.000154985 3 6 0.000168470 -0.000019955 0.000171522 4 6 -0.000112376 0.000167716 -0.000085228 5 6 -0.000141650 -0.000173018 -0.000074518 6 6 0.000245059 0.000022425 0.000139306 7 6 0.000179783 0.000118393 -0.000008233 8 6 -0.000160997 0.000419219 -0.000041463 9 1 0.000002140 0.000001592 0.000019589 10 1 -0.000001190 0.000003390 -0.000003078 11 1 -0.000002668 -0.000003101 0.000003084 12 1 0.000005625 -0.000000699 0.000001154 13 1 -0.000044223 -0.000083568 -0.000017381 14 1 0.000043128 -0.000112589 -0.000000318 15 1 -0.000046464 0.000042881 -0.000027734 16 1 0.000007260 0.000013911 -0.000048732 17 16 -0.000164631 -0.000092280 0.000112015 18 8 -0.000056332 0.000082066 0.000040113 19 8 0.000006958 0.000004632 0.000031442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419219 RMS 0.000114559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318566 RMS 0.000055437 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05815 0.00051 0.00517 0.00624 0.01177 Eigenvalues --- 0.01207 0.01251 0.01581 0.01904 0.02207 Eigenvalues --- 0.02295 0.02645 0.02744 0.02955 0.02983 Eigenvalues --- 0.03280 0.03535 0.03608 0.03890 0.04423 Eigenvalues --- 0.04774 0.05151 0.05173 0.06121 0.10235 Eigenvalues --- 0.10333 0.10536 0.10906 0.11422 0.11551 Eigenvalues --- 0.14981 0.15340 0.16127 0.25728 0.25769 Eigenvalues --- 0.26185 0.26319 0.27031 0.27056 0.27697 Eigenvalues --- 0.28123 0.32276 0.37741 0.40327 0.47396 Eigenvalues --- 0.50035 0.51316 0.52024 0.53526 0.54304 Eigenvalues --- 0.71419 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D12 1 -0.61990 -0.54386 -0.21503 0.21071 0.17760 A31 D22 A23 D21 A29 1 0.16377 -0.15923 0.12964 -0.11039 0.09063 RFO step: Lambda0=6.630509782D-07 Lambda=-8.03569013D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01726696 RMS(Int)= 0.00011747 Iteration 2 RMS(Cart)= 0.00014498 RMS(Int)= 0.00002123 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75914 0.00000 0.00000 -0.00287 -0.00288 2.75626 R2 2.75368 0.00013 0.00000 0.00179 0.00178 2.75546 R3 2.59687 -0.00007 0.00000 -0.00132 -0.00133 2.59554 R4 2.75382 0.00011 0.00000 0.00097 0.00096 2.75478 R5 2.59603 0.00032 0.00000 0.00633 0.00636 2.60239 R6 2.56060 -0.00015 0.00000 -0.00147 -0.00147 2.55913 R7 2.05960 0.00000 0.00000 0.00003 0.00003 2.05963 R8 2.73610 0.00010 0.00000 0.00088 0.00089 2.73699 R9 2.05891 0.00000 0.00000 0.00004 0.00004 2.05895 R10 2.56066 -0.00018 0.00000 -0.00194 -0.00193 2.55873 R11 2.05891 0.00000 0.00000 0.00006 0.00006 2.05897 R12 2.05961 0.00000 0.00000 -0.00005 -0.00005 2.05956 R13 2.05209 0.00001 0.00000 -0.00081 -0.00081 2.05127 R14 2.04843 -0.00002 0.00000 0.00032 0.00032 2.04875 R15 4.47507 0.00018 0.00000 0.01815 0.01816 4.49324 R16 2.05183 0.00000 0.00000 0.00029 0.00029 2.05212 R17 2.04863 0.00004 0.00000 0.00044 0.00044 2.04907 R18 4.47765 0.00015 0.00000 -0.02492 -0.02494 4.45270 R19 2.69408 0.00004 0.00000 0.00099 0.00099 2.69507 R20 2.69063 0.00003 0.00000 0.00018 0.00018 2.69080 A1 2.05907 -0.00002 0.00000 0.00014 0.00014 2.05920 A2 2.09156 -0.00003 0.00000 0.00103 0.00099 2.09254 A3 2.11820 0.00004 0.00000 -0.00042 -0.00038 2.11782 A4 2.05895 -0.00001 0.00000 0.00012 0.00008 2.05903 A5 2.09134 0.00003 0.00000 0.00332 0.00332 2.09466 A6 2.11867 -0.00002 0.00000 -0.00326 -0.00321 2.11546 A7 2.11922 -0.00001 0.00000 -0.00030 -0.00034 2.11888 A8 2.04443 0.00001 0.00000 0.00026 0.00027 2.04470 A9 2.11941 -0.00001 0.00000 0.00004 0.00006 2.11947 A10 2.10473 0.00002 0.00000 0.00003 0.00001 2.10475 A11 2.12270 -0.00002 0.00000 0.00022 0.00023 2.12293 A12 2.05575 -0.00001 0.00000 -0.00026 -0.00026 2.05549 A13 2.10472 0.00002 0.00000 -0.00008 -0.00009 2.10463 A14 2.05576 -0.00001 0.00000 -0.00029 -0.00028 2.05548 A15 2.12269 -0.00001 0.00000 0.00037 0.00037 2.12306 A16 2.11917 -0.00001 0.00000 -0.00030 -0.00032 2.11886 A17 2.04453 0.00001 0.00000 -0.00023 -0.00022 2.04430 A18 2.11936 0.00000 0.00000 0.00052 0.00053 2.11988 A19 2.16597 0.00006 0.00000 0.00855 0.00852 2.17449 A20 2.11572 -0.00005 0.00000 -0.00562 -0.00560 2.11012 A21 1.59384 0.00007 0.00000 0.00251 0.00248 1.59631 A22 1.95189 -0.00003 0.00000 -0.00226 -0.00224 1.94966 A23 1.44551 -0.00001 0.00000 -0.00989 -0.00982 1.43570 A24 1.97718 0.00000 0.00000 0.00755 0.00756 1.98473 A25 2.16921 -0.00008 0.00000 -0.00403 -0.00409 2.16511 A26 2.11411 0.00006 0.00000 -0.00051 -0.00051 2.11360 A27 1.59390 -0.00002 0.00000 0.00624 0.00625 1.60015 A28 1.95024 0.00002 0.00000 0.00111 0.00111 1.95135 A29 1.44493 -0.00001 0.00000 0.00713 0.00714 1.45207 A30 1.97867 0.00000 0.00000 -0.00452 -0.00451 1.97417 A31 1.27883 -0.00002 0.00000 0.00375 0.00370 1.28254 A32 1.86442 0.00007 0.00000 0.00203 0.00206 1.86648 A33 1.98442 -0.00001 0.00000 0.00684 0.00680 1.99122 A34 1.87062 -0.00001 0.00000 -0.01498 -0.01497 1.85565 A35 1.98238 0.00001 0.00000 0.00820 0.00815 1.99053 A36 2.24536 -0.00003 0.00000 -0.00294 -0.00299 2.24237 D1 0.00182 -0.00001 0.00000 -0.00988 -0.00989 -0.00807 D2 -2.96191 0.00001 0.00000 -0.01068 -0.01071 -2.97262 D3 2.96464 -0.00001 0.00000 -0.00527 -0.00528 2.95937 D4 0.00091 0.00001 0.00000 -0.00607 -0.00610 -0.00519 D5 -0.02545 -0.00001 0.00000 -0.00252 -0.00251 -0.02796 D6 3.13306 0.00000 0.00000 -0.00154 -0.00153 3.13153 D7 -2.98540 0.00000 0.00000 -0.00736 -0.00734 -2.99274 D8 0.17310 0.00001 0.00000 -0.00638 -0.00636 0.16674 D9 0.64059 0.00003 0.00000 0.00523 0.00520 0.64580 D10 -2.86172 -0.00003 0.00000 0.00708 0.00708 -2.85464 D11 -0.79445 0.00000 0.00000 0.01607 0.01603 -0.77841 D12 -2.68596 0.00003 0.00000 0.01006 0.01003 -2.67593 D13 0.09491 -0.00003 0.00000 0.01191 0.01191 0.10682 D14 2.16218 -0.00001 0.00000 0.02090 0.02087 2.18305 D15 0.02278 0.00003 0.00000 0.01676 0.01677 0.03955 D16 -3.13569 0.00002 0.00000 0.01644 0.01645 -3.11924 D17 2.98358 0.00001 0.00000 0.01829 0.01831 3.00189 D18 -0.17489 0.00000 0.00000 0.01798 0.01798 -0.15690 D19 -0.64142 0.00002 0.00000 -0.01184 -0.01183 -0.65325 D20 2.86130 0.00000 0.00000 0.00002 0.00002 2.86132 D21 0.79273 -0.00001 0.00000 0.00136 0.00132 0.79405 D22 2.68426 0.00004 0.00000 -0.01306 -0.01305 2.67121 D23 -0.09620 0.00002 0.00000 -0.00119 -0.00120 -0.09740 D24 -2.16477 0.00002 0.00000 0.00014 0.00010 -2.16467 D25 -0.02447 -0.00003 0.00000 -0.01098 -0.01097 -0.03545 D26 3.12152 -0.00001 0.00000 -0.00875 -0.00875 3.11277 D27 3.13472 -0.00001 0.00000 -0.01065 -0.01064 3.12408 D28 -0.00247 0.00000 0.00000 -0.00842 -0.00841 -0.01088 D29 0.00029 0.00000 0.00000 -0.00209 -0.00209 -0.00180 D30 -3.13696 0.00001 0.00000 -0.00068 -0.00068 -3.13764 D31 3.13765 -0.00001 0.00000 -0.00423 -0.00423 3.13342 D32 0.00040 0.00000 0.00000 -0.00282 -0.00282 -0.00242 D33 0.02501 0.00002 0.00000 0.00880 0.00880 0.03381 D34 -3.13422 0.00001 0.00000 0.00777 0.00778 -3.12645 D35 -3.12109 0.00001 0.00000 0.00733 0.00733 -3.11377 D36 0.00286 0.00000 0.00000 0.00630 0.00631 0.00916 D37 0.87990 0.00004 0.00000 -0.00833 -0.00836 0.87154 D38 2.68412 0.00001 0.00000 -0.02396 -0.02399 2.66013 D39 -1.02116 0.00003 0.00000 -0.01760 -0.01762 -1.03878 D40 -1.28810 -0.00002 0.00000 -0.01719 -0.01721 -1.30531 D41 0.51613 -0.00005 0.00000 -0.03282 -0.03284 0.48329 D42 3.09404 -0.00002 0.00000 -0.02646 -0.02647 3.06756 D43 3.06254 0.00003 0.00000 -0.01087 -0.01087 3.05167 D44 -1.41642 -0.00001 0.00000 -0.02650 -0.02650 -1.44292 D45 1.16148 0.00002 0.00000 -0.02014 -0.02013 1.14135 D46 -0.87987 0.00007 0.00000 0.00881 0.00878 -0.87108 D47 -2.67597 0.00000 0.00000 0.00214 0.00215 -2.67382 D48 1.02377 0.00005 0.00000 0.01634 0.01633 1.04010 D49 1.29142 -0.00001 0.00000 0.00346 0.00347 1.29489 D50 -0.50469 -0.00009 0.00000 -0.00321 -0.00317 -0.50785 D51 -3.08812 -0.00003 0.00000 0.01099 0.01101 -3.07712 D52 -3.06121 0.00001 0.00000 0.00750 0.00748 -3.05374 D53 1.42587 -0.00007 0.00000 0.00083 0.00084 1.42671 D54 -1.15757 -0.00001 0.00000 0.01502 0.01502 -1.14255 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.077139 0.001800 NO RMS Displacement 0.017270 0.001200 NO Predicted change in Energy=-3.649788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796282 -0.721085 -0.455314 2 6 0 0.804558 0.736722 -0.409473 3 6 0 1.989424 1.397361 0.124131 4 6 0 3.072329 0.689257 0.523951 5 6 0 3.066649 -0.758172 0.472560 6 6 0 1.977674 -1.427451 0.025828 7 6 0 -0.367725 -1.390271 -0.744773 8 6 0 -0.351890 1.440463 -0.662163 9 1 0 1.972753 2.486089 0.172085 10 1 0 3.969854 1.180420 0.898553 11 1 0 3.961067 -1.281605 0.808973 12 1 0 1.952751 -2.516582 -0.005766 13 1 0 -1.111805 -1.051835 -1.458976 14 1 0 -1.087851 1.153411 -1.407296 15 1 0 -0.442697 2.485653 -0.388159 16 1 0 -0.470045 -2.447990 -0.529948 17 16 0 -1.608641 0.008358 0.724074 18 8 0 -2.946377 0.045695 0.231087 19 8 0 -1.163353 -0.028440 2.076068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458551 0.000000 3 C 2.499432 1.457767 0.000000 4 C 2.851038 2.452819 1.354234 0.000000 5 C 2.452936 2.851271 2.434777 1.448352 0.000000 6 C 1.458129 2.499867 2.826547 2.434512 1.354020 7 C 1.373502 2.451688 3.752604 4.215219 3.698158 8 C 2.456293 1.377126 2.470196 3.700872 4.219953 9 H 3.473281 2.182469 1.089911 2.135763 3.436877 10 H 3.939574 3.453534 2.137497 1.089550 2.180685 11 H 3.453761 3.939772 3.396063 2.180686 1.089559 12 H 2.182504 3.473516 3.916270 3.436780 2.135783 13 H 2.181176 2.823622 4.257042 4.946755 4.612651 14 H 2.823112 2.179562 3.445925 4.610017 4.944480 15 H 3.438423 2.148223 2.713307 4.051469 4.855796 16 H 2.142745 3.432422 4.611240 4.847828 4.045827 17 S 2.776094 2.763869 3.903247 4.734465 4.744383 18 O 3.881571 3.867473 5.118650 6.060096 6.071326 19 O 3.275336 3.261298 3.972779 4.567840 4.582213 6 7 8 9 10 6 C 0.000000 7 C 2.469029 0.000000 8 C 3.758342 2.831983 0.000000 9 H 3.916275 4.620025 2.682027 0.000000 10 H 3.395795 5.303165 4.602274 2.494181 0.000000 11 H 2.137389 4.600475 5.308059 4.307498 2.463670 12 H 1.089874 2.683154 4.626060 5.005871 4.307473 13 H 3.448277 1.085486 2.724689 4.969080 6.030271 14 H 4.255836 2.725405 1.085937 3.692935 5.558601 15 H 4.619737 3.893017 1.084319 2.479571 4.778061 16 H 2.709560 1.084154 3.892494 5.550248 5.909203 17 S 3.925654 2.377719 2.356268 4.389786 5.702962 18 O 5.143790 3.108657 3.078090 5.491525 7.040409 19 O 4.003345 3.231834 3.211551 4.447828 5.403490 11 12 13 14 15 11 H 0.000000 12 H 2.494453 0.000000 13 H 5.561512 3.694430 0.000000 14 H 6.027663 4.967736 2.205981 0.000000 15 H 5.917643 5.559385 3.756085 1.797146 0.000000 16 H 4.773669 2.479801 1.795606 3.757860 4.935757 17 S 5.717767 4.426229 2.477209 2.474894 2.955246 18 O 7.057511 5.533789 2.725168 2.713936 3.550391 19 O 5.425462 4.498332 3.680562 3.679171 3.593386 16 17 18 19 16 H 0.000000 17 S 2.983726 0.000000 18 O 3.595812 1.426172 0.000000 19 O 3.623013 1.423912 2.566832 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 0.665951 -0.743642 -0.623871 2 6 0 0.653368 0.714697 -0.645348 3 6 0 1.793615 1.416914 -0.069316 4 6 0 2.857465 0.744321 0.430476 5 6 0 2.872865 -0.703865 0.446103 6 6 0 1.822878 -1.409295 -0.036875 7 6 0 -0.468932 -1.442954 -0.954796 8 6 0 -0.493192 1.388517 -1.002899 9 1 0 1.760539 2.506316 -0.073121 10 1 0 3.723191 1.265641 0.837739 11 1 0 3.750395 -1.197757 0.862215 12 1 0 1.813409 -2.498987 -0.019365 13 1 0 -1.170095 -1.148772 -1.729463 14 1 0 -1.176593 1.056647 -1.778840 15 1 0 -0.614115 2.443605 -0.784003 16 1 0 -0.571723 -2.491220 -0.697966 17 16 0 -1.818020 0.002111 0.366301 18 8 0 -3.121982 -0.003411 -0.211298 19 8 0 -1.459367 0.033735 1.743941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108009 0.6974518 0.6504659 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 337.4865832975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009144 0.001451 -0.002361 Ang= 1.09 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) = 0.404343399373E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-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 0.000395046 0.000484800 0.000032956 2 6 -0.001119146 0.001881790 -0.000162394 3 6 -0.001006608 0.000211522 -0.000382443 4 6 0.000679358 -0.000630193 0.000307276 5 6 0.000801902 0.000670774 0.000266532 6 6 -0.001096584 -0.000251731 -0.000278647 7 6 -0.000900521 -0.000497656 0.000370230 8 6 0.001689577 -0.001567348 0.000644454 9 1 0.000044744 0.000021618 -0.000196546 10 1 -0.000013918 -0.000018879 0.000090558 11 1 -0.000011581 0.000014671 0.000089692 12 1 0.000012742 -0.000015166 -0.000111725 13 1 0.000247857 0.000308797 -0.000017398 14 1 0.000039175 -0.000058666 -0.000073743 15 1 0.000010500 -0.000197971 -0.000014756 16 1 -0.000247193 -0.000145157 -0.000118176 17 16 0.000207216 -0.000057638 -0.000399983 18 8 0.000063489 -0.000148710 0.000142187 19 8 0.000203942 -0.000004857 -0.000188076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881790 RMS 0.000554142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180798 RMS 0.000292440 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05716 0.00406 0.00560 0.00638 0.01148 Eigenvalues --- 0.01206 0.01269 0.01574 0.01905 0.02200 Eigenvalues --- 0.02296 0.02646 0.02742 0.02923 0.02955 Eigenvalues --- 0.03207 0.03515 0.03598 0.03883 0.04470 Eigenvalues --- 0.04736 0.05123 0.05184 0.06116 0.10237 Eigenvalues --- 0.10431 0.10570 0.10906 0.11425 0.11570 Eigenvalues --- 0.14989 0.15345 0.16140 0.25734 0.25770 Eigenvalues --- 0.26191 0.26321 0.27035 0.27076 0.27699 Eigenvalues --- 0.28122 0.32416 0.37899 0.40462 0.47600 Eigenvalues --- 0.50036 0.51316 0.52060 0.53547 0.54301 Eigenvalues --- 0.71404 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D12 1 -0.59750 -0.56558 -0.21735 0.21115 0.18404 D22 A31 A23 D21 R5 1 -0.16876 0.16609 0.12542 -0.10785 0.10008 RFO step: Lambda0=3.290670720D-06 Lambda=-8.58419625D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01625116 RMS(Int)= 0.00011985 Iteration 2 RMS(Cart)= 0.00013932 RMS(Int)= 0.00001864 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75626 0.00014 0.00000 0.00227 0.00227 2.75853 R2 2.75546 -0.00031 0.00000 -0.00152 -0.00152 2.75394 R3 2.59554 0.00058 0.00000 0.00160 0.00159 2.59713 R4 2.75478 -0.00038 0.00000 -0.00082 -0.00082 2.75396 R5 2.60239 -0.00218 0.00000 -0.00510 -0.00508 2.59731 R6 2.55913 0.00084 0.00000 0.00110 0.00110 2.56023 R7 2.05963 0.00001 0.00000 -0.00004 -0.00004 2.05959 R8 2.73699 -0.00027 0.00000 -0.00068 -0.00067 2.73632 R9 2.05895 0.00001 0.00000 -0.00003 -0.00003 2.05892 R10 2.55873 0.00096 0.00000 0.00149 0.00149 2.56022 R11 2.05897 0.00001 0.00000 -0.00004 -0.00004 2.05893 R12 2.05956 0.00002 0.00000 0.00002 0.00002 2.05958 R13 2.05127 -0.00006 0.00000 0.00086 0.00086 2.05214 R14 2.04875 0.00014 0.00000 -0.00030 -0.00030 2.04845 R15 4.49324 -0.00070 0.00000 -0.01805 -0.01803 4.47521 R16 2.05212 0.00004 0.00000 -0.00010 -0.00010 2.05202 R17 2.04907 -0.00020 0.00000 -0.00060 -0.00060 2.04846 R18 4.45270 -0.00021 0.00000 0.02165 0.02163 4.47433 R19 2.69507 -0.00011 0.00000 -0.00088 -0.00088 2.69419 R20 2.69080 -0.00011 0.00000 0.00003 0.00003 2.69084 A1 2.05920 0.00001 0.00000 -0.00004 -0.00004 2.05916 A2 2.09254 0.00012 0.00000 -0.00168 -0.00172 2.09082 A3 2.11782 -0.00014 0.00000 0.00086 0.00089 2.11871 A4 2.05903 0.00014 0.00000 0.00003 0.00001 2.05904 A5 2.09466 -0.00012 0.00000 -0.00343 -0.00344 2.09122 A6 2.11546 -0.00003 0.00000 0.00306 0.00309 2.11855 A7 2.11888 0.00003 0.00000 0.00017 0.00015 2.11903 A8 2.04470 -0.00005 0.00000 -0.00015 -0.00014 2.04456 A9 2.11947 0.00002 0.00000 -0.00002 -0.00001 2.11946 A10 2.10475 -0.00011 0.00000 0.00005 0.00004 2.10478 A11 2.12293 0.00008 0.00000 -0.00027 -0.00027 2.12266 A12 2.05549 0.00003 0.00000 0.00023 0.00024 2.05573 A13 2.10463 -0.00010 0.00000 0.00016 0.00015 2.10478 A14 2.05548 0.00002 0.00000 0.00025 0.00025 2.05573 A15 2.12306 0.00007 0.00000 -0.00040 -0.00040 2.12267 A16 2.11886 0.00003 0.00000 0.00015 0.00013 2.11899 A17 2.04430 -0.00004 0.00000 0.00027 0.00028 2.04458 A18 2.11988 0.00002 0.00000 -0.00040 -0.00040 2.11949 A19 2.17449 -0.00033 0.00000 -0.00732 -0.00735 2.16713 A20 2.11012 0.00036 0.00000 0.00509 0.00510 2.11522 A21 1.59631 -0.00038 0.00000 -0.00137 -0.00139 1.59492 A22 1.94966 0.00000 0.00000 0.00078 0.00080 1.95045 A23 1.43570 0.00021 0.00000 0.01057 0.01064 1.44633 A24 1.98473 0.00001 0.00000 -0.00694 -0.00694 1.97779 A25 2.16511 0.00022 0.00000 0.00161 0.00157 2.16669 A26 2.11360 -0.00028 0.00000 0.00179 0.00179 2.11539 A27 1.60015 0.00026 0.00000 -0.00579 -0.00578 1.59437 A28 1.95135 0.00005 0.00000 -0.00051 -0.00051 1.95083 A29 1.45207 -0.00007 0.00000 -0.00551 -0.00552 1.44655 A30 1.97417 -0.00010 0.00000 0.00359 0.00361 1.97778 A31 1.28254 -0.00003 0.00000 -0.00362 -0.00367 1.27887 A32 1.86648 -0.00017 0.00000 0.00179 0.00181 1.86829 A33 1.99122 0.00009 0.00000 -0.00882 -0.00887 1.98235 A34 1.85565 0.00020 0.00000 0.01645 0.01646 1.87210 A35 1.99053 -0.00017 0.00000 -0.00963 -0.00969 1.98084 A36 2.24237 0.00005 0.00000 0.00195 0.00193 2.24430 D1 -0.00807 0.00002 0.00000 0.00713 0.00711 -0.00096 D2 -2.97262 0.00007 0.00000 0.00891 0.00888 -2.96375 D3 2.95937 -0.00002 0.00000 0.00177 0.00177 2.96113 D4 -0.00519 0.00003 0.00000 0.00356 0.00353 -0.00165 D5 -0.02796 0.00006 0.00000 0.00285 0.00286 -0.02510 D6 3.13153 0.00004 0.00000 0.00203 0.00203 3.13355 D7 -2.99274 0.00007 0.00000 0.00855 0.00857 -2.98417 D8 0.16674 0.00005 0.00000 0.00773 0.00774 0.17448 D9 0.64580 -0.00011 0.00000 -0.00115 -0.00117 0.64463 D10 -2.85464 -0.00001 0.00000 -0.00603 -0.00603 -2.86066 D11 -0.77841 -0.00013 0.00000 -0.01362 -0.01365 -0.79206 D12 -2.67593 -0.00013 0.00000 -0.00679 -0.00681 -2.68274 D13 0.10682 -0.00003 0.00000 -0.01167 -0.01167 0.09515 D14 2.18305 -0.00015 0.00000 -0.01925 -0.01929 2.16376 D15 0.03955 -0.00009 0.00000 -0.01313 -0.01312 0.02643 D16 -3.11924 -0.00007 0.00000 -0.01308 -0.01307 -3.13231 D17 3.00189 -0.00015 0.00000 -0.01563 -0.01562 2.98627 D18 -0.15690 -0.00013 0.00000 -0.01558 -0.01557 -0.17247 D19 -0.65325 -0.00008 0.00000 0.01095 0.01094 -0.64231 D20 2.86132 -0.00004 0.00000 0.00125 0.00125 2.86256 D21 0.79405 0.00000 0.00000 0.00028 0.00025 0.79431 D22 2.67121 -0.00004 0.00000 0.01313 0.01312 2.68433 D23 -0.09740 0.00000 0.00000 0.00343 0.00342 -0.09398 D24 -2.16467 0.00003 0.00000 0.00246 0.00243 -2.16224 D25 -0.03545 0.00009 0.00000 0.00899 0.00899 -0.02646 D26 3.11277 0.00009 0.00000 0.00731 0.00731 3.12008 D27 3.12408 0.00008 0.00000 0.00893 0.00894 3.13302 D28 -0.01088 0.00007 0.00000 0.00725 0.00726 -0.00363 D29 -0.00180 -0.00001 0.00000 0.00150 0.00149 -0.00031 D30 -3.13764 0.00000 0.00000 0.00047 0.00047 -3.13717 D31 3.13342 0.00000 0.00000 0.00311 0.00311 3.13652 D32 -0.00242 0.00001 0.00000 0.00208 0.00208 -0.00034 D33 0.03381 -0.00007 0.00000 -0.00741 -0.00741 0.02640 D34 -3.12645 -0.00005 0.00000 -0.00654 -0.00653 -3.13298 D35 -3.11377 -0.00008 0.00000 -0.00634 -0.00634 -3.12011 D36 0.00916 -0.00006 0.00000 -0.00547 -0.00547 0.00370 D37 0.87154 -0.00029 0.00000 0.00802 0.00801 0.87955 D38 2.66013 -0.00005 0.00000 0.02434 0.02432 2.68446 D39 -1.03878 -0.00007 0.00000 0.01863 0.01861 -1.02017 D40 -1.30531 0.00001 0.00000 0.01589 0.01587 -1.28943 D41 0.48329 0.00025 0.00000 0.03220 0.03219 0.51548 D42 3.06756 0.00022 0.00000 0.02650 0.02648 3.09404 D43 3.05167 -0.00009 0.00000 0.01074 0.01074 3.06241 D44 -1.44292 0.00015 0.00000 0.02706 0.02706 -1.41586 D45 1.14135 0.00013 0.00000 0.02135 0.02135 1.16270 D46 -0.87108 -0.00042 0.00000 -0.00877 -0.00880 -0.87988 D47 -2.67382 -0.00019 0.00000 -0.00597 -0.00597 -2.67979 D48 1.04010 -0.00030 0.00000 -0.01835 -0.01835 1.02175 D49 1.29489 -0.00023 0.00000 -0.00617 -0.00618 1.28871 D50 -0.50785 0.00000 0.00000 -0.00338 -0.00335 -0.51121 D51 -3.07712 -0.00011 0.00000 -0.01576 -0.01573 -3.09285 D52 -3.05374 -0.00021 0.00000 -0.00887 -0.00890 -3.06263 D53 1.42671 0.00002 0.00000 -0.00608 -0.00607 1.42064 D54 -1.14255 -0.00009 0.00000 -0.01846 -0.01845 -1.16100 Item Value Threshold Converged? Maximum Force 0.002181 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.080495 0.001800 NO RMS Displacement 0.016268 0.001200 NO Predicted change in Energy=-4.169711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794721 -0.716975 -0.461975 2 6 0 0.806208 0.742068 -0.417998 3 6 0 1.991903 1.400596 0.115187 4 6 0 3.067766 0.689681 0.530695 5 6 0 3.056650 -0.757592 0.486304 6 6 0 1.970066 -1.425108 0.028847 7 6 0 -0.371984 -1.382240 -0.753584 8 6 0 -0.349111 1.442536 -0.670321 9 1 0 1.982434 2.489889 0.149989 10 1 0 3.963557 1.179260 0.911425 11 1 0 3.944767 -1.283271 0.835592 12 1 0 1.943819 -2.514206 -0.003142 13 1 0 -1.109445 -1.034451 -1.470848 14 1 0 -1.091213 1.149110 -1.406748 15 1 0 -0.442210 2.488208 -0.400216 16 1 0 -0.482115 -2.440293 -0.545158 17 16 0 -1.597207 -0.001961 0.730302 18 8 0 -2.944894 0.018358 0.265582 19 8 0 -1.120757 -0.043610 2.071509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459751 0.000000 3 C 2.500094 1.457333 0.000000 4 C 2.851458 2.453041 1.354817 0.000000 5 C 2.453000 2.851531 2.434992 1.447996 0.000000 6 C 1.457325 2.500177 2.827107 2.434980 1.354810 7 C 1.374341 2.452232 3.753252 4.215935 3.699059 8 C 2.452601 1.374440 2.469641 3.699227 4.216344 9 H 3.474067 2.181971 1.089890 2.136266 3.437031 10 H 3.939982 3.453601 2.137850 1.089534 2.180506 11 H 3.453572 3.940055 3.396439 2.180512 1.089537 12 H 2.181970 3.474130 3.916884 3.437023 2.136268 13 H 2.178179 2.816778 4.250097 4.942459 4.611230 14 H 2.816313 2.177962 3.447483 4.611060 4.942057 15 H 3.436134 2.146595 2.715410 4.052312 4.854190 16 H 2.146405 3.435603 4.616194 4.853438 4.051945 17 S 2.766602 2.765606 3.902210 4.720189 4.721112 18 O 3.880048 3.880954 5.128856 6.055827 6.055522 19 O 3.246694 3.244708 3.949884 4.522782 4.524752 6 7 8 9 10 6 C 0.000000 7 C 2.469663 0.000000 8 C 3.753772 2.826096 0.000000 9 H 3.916890 4.620943 2.684392 0.000000 10 H 3.396422 5.303815 4.601124 2.494470 0.000000 11 H 2.137849 4.601044 5.304261 4.307846 2.463770 12 H 1.089884 2.684670 4.621522 5.006586 4.307838 13 H 3.447476 1.085944 2.711903 4.960625 6.025869 14 H 4.249584 2.711392 1.085882 3.697084 5.561074 15 H 4.617057 3.887181 1.083999 2.486288 4.779596 16 H 2.715378 1.083995 3.887123 5.555531 5.914964 17 S 3.904206 2.368177 2.367712 4.399990 5.687722 18 O 5.128008 3.101652 3.105204 5.513655 7.035020 19 O 3.954010 3.214615 3.212741 4.443045 5.356441 11 12 13 14 15 11 H 0.000000 12 H 2.494487 0.000000 13 H 5.561172 3.696790 0.000000 14 H 6.025418 4.959981 2.184578 0.000000 15 H 5.915813 5.556523 3.741736 1.796523 0.000000 16 H 4.779378 2.486846 1.796340 3.741277 4.930794 17 S 5.689140 4.403201 2.479720 2.479511 2.968675 18 O 7.034669 5.512314 2.737237 2.740697 3.578669 19 O 5.359458 4.449680 3.678341 3.677190 3.602770 16 17 18 19 16 H 0.000000 17 S 2.969123 0.000000 18 O 3.573170 1.425706 0.000000 19 O 3.605399 1.423930 2.567623 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 0.656327 -0.731472 -0.643760 2 6 0 0.656018 0.728276 -0.646476 3 6 0 1.801211 1.413212 -0.060632 4 6 0 2.852722 0.724789 0.445261 5 6 0 2.853355 -0.723206 0.447206 6 6 0 1.802293 -1.413891 -0.056512 7 6 0 -0.485285 -1.415263 -0.987220 8 6 0 -0.485132 1.410824 -0.994312 9 1 0 1.782846 2.502947 -0.061842 10 1 0 3.719371 1.233617 0.866090 11 1 0 3.720592 -1.230151 0.869106 12 1 0 1.784835 -2.503634 -0.054774 13 1 0 -1.177606 -1.096640 -1.760812 14 1 0 -1.176921 1.087931 -1.766521 15 1 0 -0.601699 2.463798 -0.764721 16 1 0 -0.601985 -2.466979 -0.752017 17 16 0 -1.811144 0.001657 0.370240 18 8 0 -3.126536 -0.003941 -0.179625 19 8 0 -1.420987 0.006814 1.739666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058381 0.7010482 0.6545399 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 337.7112335102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007612 -0.001535 0.002001 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400223557534E-02 A.U. after 16 cycles NFock= 15 Conv=0.97D-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 -0.000089190 -0.000008844 0.000062217 2 6 -0.000053713 0.000130245 -0.000052812 3 6 -0.000117965 0.000058207 -0.000057283 4 6 0.000100621 -0.000055250 0.000025711 5 6 0.000109845 0.000057596 0.000023483 6 6 -0.000133347 -0.000050625 -0.000032407 7 6 -0.000010269 -0.000025979 -0.000027751 8 6 0.000061744 -0.000071977 0.000028341 9 1 -0.000003119 0.000005178 -0.000012682 10 1 0.000002578 -0.000008412 0.000016699 11 1 0.000003508 0.000007980 0.000017272 12 1 -0.000006805 -0.000005155 -0.000013576 13 1 0.000022268 0.000028312 0.000048188 14 1 0.000006051 -0.000002289 -0.000010371 15 1 0.000013208 -0.000015676 0.000025643 16 1 0.000016504 -0.000009139 0.000005041 17 16 0.000086307 -0.000089141 -0.000066410 18 8 0.000015807 0.000051099 0.000002000 19 8 -0.000024034 0.000003871 0.000018699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133347 RMS 0.000050898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139058 RMS 0.000028043 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05704 0.00459 0.00569 0.00703 0.01190 Eigenvalues --- 0.01212 0.01304 0.01582 0.01947 0.02185 Eigenvalues --- 0.02294 0.02623 0.02739 0.02833 0.02958 Eigenvalues --- 0.03260 0.03525 0.03624 0.03872 0.04474 Eigenvalues --- 0.04661 0.05121 0.05196 0.06101 0.10248 Eigenvalues --- 0.10461 0.10607 0.10907 0.11426 0.11571 Eigenvalues --- 0.14985 0.15348 0.16140 0.25738 0.25771 Eigenvalues --- 0.26196 0.26323 0.27034 0.27086 0.27699 Eigenvalues --- 0.28123 0.32520 0.38051 0.40604 0.47724 Eigenvalues --- 0.50036 0.51318 0.52110 0.53574 0.54304 Eigenvalues --- 0.71419 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D12 1 -0.59024 -0.57979 -0.21695 0.20779 0.18178 D22 A31 A23 A29 D21 1 -0.16792 0.16417 0.12350 0.10136 -0.09802 RFO step: Lambda0=4.220209964D-08 Lambda=-7.57860623D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071725 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75853 0.00004 0.00000 0.00015 0.00015 2.75868 R2 2.75394 -0.00003 0.00000 -0.00008 -0.00008 2.75386 R3 2.59713 -0.00005 0.00000 -0.00013 -0.00013 2.59699 R4 2.75396 -0.00003 0.00000 -0.00010 -0.00010 2.75386 R5 2.59731 -0.00014 0.00000 -0.00029 -0.00029 2.59703 R6 2.56023 0.00013 0.00000 0.00024 0.00024 2.56047 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 0.00000 0.00000 -0.00008 -0.00008 2.73624 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56022 0.00014 0.00000 0.00025 0.00025 2.56047 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05958 0.00001 0.00000 0.00001 0.00001 2.05959 R13 2.05214 -0.00004 0.00000 -0.00013 -0.00013 2.05200 R14 2.04845 0.00001 0.00000 -0.00001 -0.00001 2.04845 R15 4.47521 -0.00007 0.00000 0.00049 0.00049 4.47569 R16 2.05202 0.00000 0.00000 0.00003 0.00003 2.05205 R17 2.04846 -0.00001 0.00000 0.00000 0.00000 2.04847 R18 4.47433 -0.00003 0.00000 0.00007 0.00007 4.47440 R19 2.69419 -0.00001 0.00000 0.00002 0.00002 2.69421 R20 2.69084 0.00001 0.00000 0.00000 0.00000 2.69084 A1 2.05916 0.00000 0.00000 -0.00002 -0.00002 2.05914 A2 2.09082 0.00003 0.00000 0.00034 0.00034 2.09115 A3 2.11871 -0.00003 0.00000 -0.00019 -0.00019 2.11852 A4 2.05904 0.00002 0.00000 0.00002 0.00002 2.05906 A5 2.09122 -0.00001 0.00000 -0.00005 -0.00005 2.09117 A6 2.11855 -0.00002 0.00000 -0.00002 -0.00002 2.11853 A7 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A8 2.04456 -0.00001 0.00000 -0.00003 -0.00003 2.04453 A9 2.11946 0.00001 0.00000 0.00001 0.00001 2.11948 A10 2.10478 -0.00001 0.00000 -0.00002 -0.00002 2.10476 A11 2.12266 0.00002 0.00000 0.00007 0.00007 2.12273 A12 2.05573 -0.00001 0.00000 -0.00005 -0.00005 2.05568 A13 2.10478 -0.00001 0.00000 -0.00002 -0.00002 2.10475 A14 2.05573 -0.00001 0.00000 -0.00005 -0.00005 2.05568 A15 2.12267 0.00002 0.00000 0.00007 0.00007 2.12274 A16 2.11899 0.00000 0.00000 0.00003 0.00003 2.11902 A17 2.04458 -0.00001 0.00000 -0.00004 -0.00004 2.04454 A18 2.11949 0.00001 0.00000 0.00000 0.00000 2.11949 A19 2.16713 -0.00003 0.00000 -0.00041 -0.00041 2.16673 A20 2.11522 0.00002 0.00000 0.00019 0.00019 2.11541 A21 1.59492 -0.00004 0.00000 -0.00062 -0.00062 1.59430 A22 1.95045 0.00001 0.00000 0.00057 0.00057 1.95102 A23 1.44633 0.00000 0.00000 -0.00080 -0.00080 1.44553 A24 1.97779 0.00001 0.00000 0.00033 0.00033 1.97812 A25 2.16669 0.00001 0.00000 0.00015 0.00015 2.16684 A26 2.11539 -0.00002 0.00000 -0.00026 -0.00026 2.11513 A27 1.59437 -0.00001 0.00000 0.00007 0.00007 1.59445 A28 1.95083 0.00001 0.00000 0.00021 0.00021 1.95105 A29 1.44655 0.00000 0.00000 -0.00030 -0.00030 1.44626 A30 1.97778 0.00000 0.00000 -0.00003 -0.00003 1.97775 A31 1.27887 0.00001 0.00000 0.00007 0.00007 1.27893 A32 1.86829 0.00001 0.00000 0.00002 0.00002 1.86830 A33 1.98235 0.00002 0.00000 0.00052 0.00052 1.98287 A34 1.87210 -0.00003 0.00000 -0.00167 -0.00167 1.87044 A35 1.98084 0.00001 0.00000 0.00113 0.00113 1.98197 A36 2.24430 -0.00001 0.00000 -0.00006 -0.00006 2.24425 D1 -0.00096 0.00000 0.00000 0.00034 0.00034 -0.00062 D2 -2.96375 0.00001 0.00000 0.00062 0.00062 -2.96312 D3 2.96113 0.00001 0.00000 0.00109 0.00109 2.96222 D4 -0.00165 0.00002 0.00000 0.00137 0.00137 -0.00028 D5 -0.02510 0.00001 0.00000 -0.00009 -0.00009 -0.02519 D6 3.13355 0.00001 0.00000 0.00005 0.00005 3.13360 D7 -2.98417 -0.00001 0.00000 -0.00091 -0.00091 -2.98508 D8 0.17448 -0.00001 0.00000 -0.00077 -0.00077 0.17371 D9 0.64463 -0.00004 0.00000 -0.00226 -0.00226 0.64237 D10 -2.86066 -0.00001 0.00000 -0.00093 -0.00093 -2.86160 D11 -0.79206 -0.00002 0.00000 -0.00089 -0.00089 -0.79296 D12 -2.68274 -0.00003 0.00000 -0.00146 -0.00146 -2.68420 D13 0.09515 0.00000 0.00000 -0.00014 -0.00014 0.09502 D14 2.16376 0.00000 0.00000 -0.00010 -0.00010 2.16366 D15 0.02643 0.00000 0.00000 -0.00035 -0.00035 0.02608 D16 -3.13231 0.00000 0.00000 -0.00025 -0.00025 -3.13257 D17 2.98627 -0.00001 0.00000 -0.00065 -0.00065 2.98562 D18 -0.17247 -0.00001 0.00000 -0.00055 -0.00055 -0.17303 D19 -0.64231 -0.00001 0.00000 -0.00038 -0.00038 -0.64269 D20 2.86256 -0.00002 0.00000 -0.00078 -0.00078 2.86179 D21 0.79431 -0.00001 0.00000 -0.00070 -0.00070 0.79360 D22 2.68433 0.00000 0.00000 -0.00009 -0.00009 2.68424 D23 -0.09398 -0.00001 0.00000 -0.00048 -0.00048 -0.09446 D24 -2.16224 -0.00001 0.00000 -0.00041 -0.00041 -2.16265 D25 -0.02646 0.00001 0.00000 0.00011 0.00011 -0.02635 D26 3.12008 0.00001 0.00000 0.00036 0.00036 3.12045 D27 3.13302 0.00000 0.00000 0.00001 0.00001 3.13303 D28 -0.00363 0.00001 0.00000 0.00026 0.00026 -0.00336 D29 -0.00031 0.00000 0.00000 0.00015 0.00015 -0.00015 D30 -3.13717 0.00000 0.00000 0.00032 0.00032 -3.13685 D31 3.13652 -0.00001 0.00000 -0.00009 -0.00009 3.13643 D32 -0.00034 0.00000 0.00000 0.00007 0.00007 -0.00026 D33 0.02640 -0.00001 0.00000 -0.00016 -0.00016 0.02624 D34 -3.13298 -0.00001 0.00000 -0.00030 -0.00030 -3.13328 D35 -3.12011 -0.00001 0.00000 -0.00033 -0.00033 -3.12044 D36 0.00370 -0.00001 0.00000 -0.00048 -0.00048 0.00322 D37 0.87955 -0.00001 0.00000 0.00017 0.00017 0.87972 D38 2.68446 -0.00004 0.00000 -0.00160 -0.00160 2.68285 D39 -1.02017 -0.00002 0.00000 -0.00101 -0.00101 -1.02118 D40 -1.28943 0.00002 0.00000 0.00045 0.00045 -1.28898 D41 0.51548 -0.00001 0.00000 -0.00132 -0.00132 0.51416 D42 3.09404 0.00000 0.00000 -0.00073 -0.00073 3.09331 D43 3.06241 0.00000 0.00000 0.00016 0.00016 3.06257 D44 -1.41586 -0.00003 0.00000 -0.00162 -0.00162 -1.41748 D45 1.16270 -0.00001 0.00000 -0.00103 -0.00103 1.16167 D46 -0.87988 -0.00002 0.00000 0.00008 0.00008 -0.87980 D47 -2.67979 -0.00003 0.00000 -0.00035 -0.00035 -2.68014 D48 1.02175 0.00000 0.00000 0.00049 0.00049 1.02224 D49 1.28871 -0.00001 0.00000 0.00024 0.00024 1.28895 D50 -0.51121 -0.00002 0.00000 -0.00019 -0.00019 -0.51140 D51 -3.09285 0.00001 0.00000 0.00065 0.00065 -3.09220 D52 -3.06263 0.00000 0.00000 0.00035 0.00035 -3.06229 D53 1.42064 -0.00001 0.00000 -0.00008 -0.00008 1.42055 D54 -1.16100 0.00002 0.00000 0.00075 0.00076 -1.16025 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002817 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-3.578411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794545 -0.716996 -0.461727 2 6 0 0.806158 0.742138 -0.418155 3 6 0 1.992020 1.400728 0.114444 4 6 0 3.067931 0.689805 0.530230 5 6 0 3.056585 -0.757447 0.486539 6 6 0 1.969799 -1.425048 0.029301 7 6 0 -0.371727 -1.382586 -0.753984 8 6 0 -0.349173 1.442478 -0.669949 9 1 0 1.982690 2.490042 0.148699 10 1 0 3.963769 1.179376 0.910857 11 1 0 3.944561 -1.283057 0.836284 12 1 0 1.943460 -2.514158 -0.002435 13 1 0 -1.109365 -1.033864 -1.470507 14 1 0 -1.091665 1.149168 -1.406052 15 1 0 -0.442082 2.488038 -0.399337 16 1 0 -0.481674 -2.440766 -0.546121 17 16 0 -1.596927 -0.002516 0.730529 18 8 0 -2.944198 0.019763 0.264666 19 8 0 -1.121751 -0.045100 2.072160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500134 1.457282 0.000000 4 C 2.851552 2.453118 1.354944 0.000000 5 C 2.453094 2.851605 2.435051 1.447956 0.000000 6 C 1.457281 2.500195 2.827146 2.435041 1.354940 7 C 1.374270 2.452478 3.753439 4.216072 3.699057 8 C 2.452504 1.374288 2.469454 3.699128 4.216198 9 H 3.474104 2.181907 1.089893 2.136392 3.437088 10 H 3.940075 3.453687 2.138005 1.089533 2.180439 11 H 3.453672 3.940127 3.396493 2.180443 1.089535 12 H 2.181914 3.474154 3.916931 3.437084 2.136393 13 H 2.177824 2.816178 4.249458 4.942043 4.611028 14 H 2.816399 2.177922 3.447362 4.611121 4.942172 15 H 3.435895 2.146304 2.714971 4.051904 4.853722 16 H 2.146449 3.435952 4.616556 4.853731 4.052065 17 S 2.766062 2.765648 3.902461 4.720205 4.720660 18 O 3.879261 3.879851 5.127951 6.055178 6.054972 19 O 3.247186 3.246266 3.952042 4.524497 4.525497 6 7 8 9 10 6 C 0.000000 7 C 2.469430 0.000000 8 C 3.753570 2.826404 0.000000 9 H 3.916932 4.621187 2.684243 0.000000 10 H 3.396481 5.303949 4.601048 2.494675 0.000000 11 H 2.138005 4.601000 5.304095 4.307898 2.463637 12 H 1.089890 2.684283 4.621332 5.006635 4.307893 13 H 3.447274 1.085874 2.711283 4.959894 6.025447 14 H 4.249634 2.711693 1.085897 3.696870 5.561150 15 H 4.616616 3.887474 1.084001 2.485933 4.779197 16 H 2.715238 1.083993 3.887476 5.555964 5.915250 17 S 3.903441 2.368435 2.367750 4.400572 5.687770 18 O 5.127401 3.101908 3.103511 5.512708 7.034364 19 O 3.954138 3.215352 3.213865 4.445695 5.358216 11 12 13 14 15 11 H 0.000000 12 H 2.494687 0.000000 13 H 5.561074 3.696789 0.000000 14 H 6.025558 4.960048 2.184055 0.000000 15 H 5.915280 5.556105 3.741185 1.796665 0.000000 16 H 4.779424 2.486415 1.796624 3.741550 4.931148 17 S 5.688502 4.402263 2.479104 2.479243 2.968691 18 O 7.034137 5.511923 2.736342 2.738382 3.576852 19 O 5.359798 4.449237 3.678083 3.677654 3.603753 16 17 18 19 16 H 0.000000 17 S 2.969627 0.000000 18 O 3.574297 1.425715 0.000000 19 O 3.606149 1.423931 2.567597 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 0.656117 -0.730823 -0.644163 2 6 0 0.656022 0.729006 -0.645927 3 6 0 1.801418 1.413394 -0.059965 4 6 0 2.852904 0.724458 0.445623 5 6 0 2.853199 -0.723498 0.446912 6 6 0 1.801918 -1.413750 -0.057291 7 6 0 -0.485034 -1.414588 -0.988921 8 6 0 -0.485125 1.411813 -0.992658 9 1 0 1.783275 2.503136 -0.060706 10 1 0 3.719607 1.232848 0.866868 11 1 0 3.720222 -1.230788 0.868831 12 1 0 1.784304 -2.503498 -0.056314 13 1 0 -1.177530 -1.094264 -1.761556 14 1 0 -1.177299 1.089788 -1.764906 15 1 0 -0.601500 2.464485 -0.761577 16 1 0 -0.601571 -2.466659 -0.755245 17 16 0 -1.810915 0.000943 0.370415 18 8 0 -3.125803 -0.002161 -0.180698 19 8 0 -1.422120 0.003885 1.740235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054258 0.7010696 0.6545813 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 337.7100358890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000509 0.000042 0.000017 Ang= -0.06 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) = 0.400183983322E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.000023914 -0.000034456 -0.000020479 2 6 -0.000006307 0.000012707 -0.000000226 3 6 0.000038945 -0.000004832 0.000016785 4 6 -0.000029887 0.000037146 -0.000003669 5 6 -0.000022959 -0.000033907 -0.000017787 6 6 0.000041884 0.000006881 0.000026407 7 6 0.000016967 0.000024837 0.000005416 8 6 0.000008093 0.000010777 -0.000007257 9 1 0.000007344 -0.000000115 -0.000009907 10 1 -0.000002349 0.000001968 0.000001132 11 1 -0.000002999 -0.000001609 0.000003203 12 1 0.000001229 0.000000713 -0.000001013 13 1 -0.000013308 -0.000017274 -0.000011085 14 1 0.000002095 0.000006379 -0.000003425 15 1 -0.000007941 0.000004193 -0.000001825 16 1 0.000007645 0.000004681 -0.000002476 17 16 -0.000016459 -0.000049722 0.000025634 18 8 0.000002524 0.000028685 0.000001253 19 8 -0.000000603 0.000002949 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049722 RMS 0.000017473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035061 RMS 0.000008423 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05650 0.00515 0.00550 0.00757 0.00897 Eigenvalues --- 0.01204 0.01232 0.01593 0.01959 0.02174 Eigenvalues --- 0.02276 0.02604 0.02735 0.02771 0.02958 Eigenvalues --- 0.03269 0.03518 0.03630 0.03886 0.04457 Eigenvalues --- 0.04647 0.05125 0.05229 0.06108 0.10247 Eigenvalues --- 0.10494 0.10694 0.10907 0.11428 0.11583 Eigenvalues --- 0.14988 0.15351 0.16156 0.25751 0.25778 Eigenvalues --- 0.26203 0.26324 0.27035 0.27099 0.27700 Eigenvalues --- 0.28123 0.32650 0.38183 0.40721 0.47986 Eigenvalues --- 0.50037 0.51320 0.52158 0.53606 0.54305 Eigenvalues --- 0.71476 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.59473 -0.57132 0.22929 -0.20698 0.19473 A31 D22 A23 D21 A29 1 0.16226 -0.15660 0.13191 -0.09515 0.09509 RFO step: Lambda0=9.350839332D-09 Lambda=-1.94229614D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063641 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00002 0.00000 -0.00001 -0.00001 2.75867 R2 2.75386 0.00002 0.00000 0.00004 0.00004 2.75390 R3 2.59699 -0.00001 0.00000 -0.00002 -0.00002 2.59697 R4 2.75386 0.00002 0.00000 0.00005 0.00005 2.75391 R5 2.59703 0.00001 0.00000 0.00004 0.00004 2.59707 R6 2.56047 -0.00004 0.00000 -0.00007 -0.00007 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73624 0.00002 0.00000 0.00005 0.00005 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56047 -0.00003 0.00000 -0.00006 -0.00006 2.56041 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 2.05200 0.00001 0.00000 0.00003 0.00003 2.05204 R14 2.04845 -0.00001 0.00000 0.00004 0.00004 2.04849 R15 4.47569 0.00001 0.00000 -0.00071 -0.00071 4.47498 R16 2.05205 0.00000 0.00000 -0.00003 -0.00003 2.05202 R17 2.04847 0.00000 0.00000 0.00002 0.00002 2.04848 R18 4.47440 0.00003 0.00000 0.00060 0.00060 4.47500 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 -0.00002 -0.00002 2.69082 A1 2.05914 -0.00001 0.00000 -0.00004 -0.00004 2.05911 A2 2.09115 0.00000 0.00000 0.00001 0.00001 2.09116 A3 2.11852 0.00001 0.00000 -0.00001 -0.00001 2.11851 A4 2.05906 0.00000 0.00000 0.00001 0.00001 2.05907 A5 2.09117 0.00000 0.00000 0.00006 0.00006 2.09122 A6 2.11853 0.00000 0.00000 -0.00007 -0.00007 2.11847 A7 2.11905 0.00000 0.00000 0.00002 0.00002 2.11907 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11946 A10 2.10476 0.00001 0.00000 -0.00001 -0.00001 2.10476 A11 2.12273 -0.00001 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 A13 2.10475 0.00001 0.00000 0.00000 0.00000 2.10475 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05569 A15 2.12274 -0.00001 0.00000 0.00000 0.00000 2.12273 A16 2.11902 0.00000 0.00000 0.00003 0.00003 2.11905 A17 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16673 0.00001 0.00000 0.00036 0.00036 2.16709 A20 2.11541 0.00000 0.00000 -0.00029 -0.00029 2.11512 A21 1.59430 0.00000 0.00000 0.00008 0.00008 1.59439 A22 1.95102 -0.00001 0.00000 -0.00016 -0.00016 1.95086 A23 1.44553 0.00001 0.00000 0.00047 0.00047 1.44600 A24 1.97812 0.00000 0.00000 -0.00018 -0.00018 1.97794 A25 2.16684 0.00000 0.00000 0.00019 0.00019 2.16703 A26 2.11513 0.00000 0.00000 0.00000 0.00000 2.11512 A27 1.59445 -0.00001 0.00000 -0.00006 -0.00006 1.59439 A28 1.95105 0.00000 0.00000 -0.00017 -0.00017 1.95088 A29 1.44626 0.00001 0.00000 -0.00013 -0.00013 1.44613 A30 1.97775 0.00000 0.00000 0.00018 0.00018 1.97794 A31 1.27893 0.00000 0.00000 0.00006 0.00006 1.27899 A32 1.86830 0.00001 0.00000 0.00052 0.00052 1.86882 A33 1.98287 0.00000 0.00000 -0.00027 -0.00027 1.98260 A34 1.87044 -0.00001 0.00000 -0.00106 -0.00106 1.86938 A35 1.98197 0.00000 0.00000 0.00068 0.00068 1.98265 A36 2.24425 0.00000 0.00000 0.00005 0.00005 2.24430 D1 -0.00062 0.00000 0.00000 0.00071 0.00071 0.00009 D2 -2.96312 0.00000 0.00000 0.00071 0.00071 -2.96241 D3 2.96222 0.00000 0.00000 0.00046 0.00046 2.96268 D4 -0.00028 0.00000 0.00000 0.00045 0.00045 0.00017 D5 -0.02519 0.00000 0.00000 -0.00019 -0.00019 -0.02538 D6 3.13360 0.00000 0.00000 -0.00015 -0.00015 3.13345 D7 -2.98508 0.00000 0.00000 0.00006 0.00006 -2.98501 D8 0.17371 0.00000 0.00000 0.00010 0.00010 0.17381 D9 0.64237 0.00001 0.00000 0.00024 0.00024 0.64260 D10 -2.86160 0.00000 0.00000 -0.00010 -0.00010 -2.86170 D11 -0.79296 -0.00001 0.00000 -0.00037 -0.00037 -0.79332 D12 -2.68420 0.00000 0.00000 -0.00003 -0.00003 -2.68423 D13 0.09502 -0.00001 0.00000 -0.00037 -0.00037 0.09465 D14 2.16366 -0.00001 0.00000 -0.00063 -0.00063 2.16303 D15 0.02608 -0.00001 0.00000 -0.00087 -0.00087 0.02520 D16 -3.13257 -0.00001 0.00000 -0.00094 -0.00094 -3.13351 D17 2.98562 -0.00001 0.00000 -0.00086 -0.00086 2.98476 D18 -0.17303 -0.00001 0.00000 -0.00092 -0.00092 -0.17395 D19 -0.64269 0.00000 0.00000 -0.00030 -0.00030 -0.64299 D20 2.86179 0.00000 0.00000 -0.00032 -0.00032 2.86147 D21 0.79360 0.00000 0.00000 -0.00050 -0.00050 0.79310 D22 2.68424 0.00000 0.00000 -0.00031 -0.00031 2.68393 D23 -0.09446 0.00000 0.00000 -0.00033 -0.00033 -0.09479 D24 -2.16265 0.00000 0.00000 -0.00052 -0.00052 -2.16316 D25 -0.02635 0.00000 0.00000 0.00048 0.00048 -0.02587 D26 3.12045 0.00000 0.00000 0.00045 0.00045 3.12089 D27 3.13303 0.00000 0.00000 0.00055 0.00055 3.13358 D28 -0.00336 0.00000 0.00000 0.00051 0.00051 -0.00285 D29 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D30 -3.13685 0.00000 0.00000 0.00017 0.00017 -3.13667 D31 3.13643 0.00000 0.00000 0.00011 0.00011 3.13655 D32 -0.00026 0.00000 0.00000 0.00021 0.00021 -0.00006 D33 0.02624 0.00000 0.00000 -0.00022 -0.00022 0.02602 D34 -3.13328 0.00000 0.00000 -0.00026 -0.00026 -3.13354 D35 -3.12044 0.00000 0.00000 -0.00032 -0.00032 -3.12075 D36 0.00322 0.00000 0.00000 -0.00035 -0.00035 0.00287 D37 0.87972 0.00000 0.00000 0.00001 0.00001 0.87973 D38 2.68285 -0.00001 0.00000 -0.00123 -0.00123 2.68163 D39 -1.02118 0.00001 0.00000 -0.00080 -0.00080 -1.02198 D40 -1.28898 0.00000 0.00000 -0.00031 -0.00031 -1.28929 D41 0.51416 -0.00002 0.00000 -0.00155 -0.00155 0.51260 D42 3.09331 0.00000 0.00000 -0.00112 -0.00112 3.09218 D43 3.06257 0.00000 0.00000 -0.00032 -0.00032 3.06225 D44 -1.41748 -0.00001 0.00000 -0.00157 -0.00157 -1.41904 D45 1.16167 0.00000 0.00000 -0.00114 -0.00114 1.16053 D46 -0.87980 0.00000 0.00000 0.00017 0.00017 -0.87963 D47 -2.68014 -0.00001 0.00000 -0.00065 -0.00065 -2.68079 D48 1.02224 0.00000 0.00000 -0.00022 -0.00022 1.02202 D49 1.28895 0.00000 0.00000 0.00037 0.00037 1.28932 D50 -0.51140 -0.00001 0.00000 -0.00045 -0.00045 -0.51184 D51 -3.09220 0.00000 0.00000 -0.00001 -0.00001 -3.09221 D52 -3.06229 0.00000 0.00000 0.00014 0.00014 -3.06214 D53 1.42055 -0.00001 0.00000 -0.00068 -0.00068 1.41988 D54 -1.16025 0.00000 0.00000 -0.00024 -0.00024 -1.16049 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003917 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-9.243959D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794533 -0.716902 -0.461853 2 6 0 0.806177 0.742228 -0.418324 3 6 0 1.992277 1.400846 0.113776 4 6 0 3.067950 0.689926 0.530064 5 6 0 3.056382 -0.757365 0.486897 6 6 0 1.969656 -1.424939 0.029569 7 6 0 -0.371727 -1.382476 -0.754142 8 6 0 -0.349230 1.442650 -0.669659 9 1 0 1.983316 2.490192 0.147162 10 1 0 3.963786 1.179498 0.910694 11 1 0 3.944123 -1.282996 0.837195 12 1 0 1.943248 -2.514054 -0.001998 13 1 0 -1.109458 -1.034178 -1.470802 14 1 0 -1.092018 1.149688 -1.405581 15 1 0 -0.442061 2.488152 -0.398754 16 1 0 -0.481383 -2.440697 -0.546222 17 16 0 -1.596791 -0.003215 0.730632 18 8 0 -2.943934 0.020813 0.264485 19 8 0 -1.121889 -0.047173 2.072304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459826 0.000000 3 C 2.500159 1.457306 0.000000 4 C 2.851577 2.453119 1.354908 0.000000 5 C 2.453105 2.851600 2.435038 1.447981 0.000000 6 C 1.457300 2.500181 2.827130 2.435036 1.354909 7 C 1.374258 2.452469 3.753489 4.216091 3.699037 8 C 2.452559 1.374309 2.469448 3.699061 4.216145 9 H 3.474126 2.181927 1.089894 2.136353 3.437079 10 H 3.940099 3.453692 2.137971 1.089533 2.180465 11 H 3.453680 3.940123 3.396476 2.180466 1.089533 12 H 2.181918 3.474137 3.916918 3.437082 2.136362 13 H 2.178032 2.816556 4.249822 4.942341 4.611229 14 H 2.816710 2.178037 3.447376 4.611229 4.942423 15 H 3.435916 2.146329 2.714945 4.051728 4.853541 16 H 2.146288 3.435868 4.616497 4.853552 4.051756 17 S 2.765828 2.765871 3.902987 4.720221 4.720187 18 O 3.879166 3.879433 5.127708 6.054833 6.054653 19 O 3.247024 3.247125 3.953558 4.525105 4.525024 6 7 8 9 10 6 C 0.000000 7 C 2.469429 0.000000 8 C 3.753561 2.826479 0.000000 9 H 3.916920 4.621270 2.684271 0.000000 10 H 3.396473 5.303967 4.600964 2.494626 0.000000 11 H 2.137973 4.600958 5.304021 4.307883 2.463670 12 H 1.089892 2.684268 4.621334 5.006628 4.307889 13 H 3.447426 1.085891 2.711910 4.960266 6.025752 14 H 4.249965 2.712020 1.085883 3.696706 5.561220 15 H 4.616505 3.887545 1.084011 2.486057 4.778987 16 H 2.714939 1.084014 3.887556 5.556005 5.915061 17 S 3.902862 2.368058 2.368069 4.401668 5.687816 18 O 5.127256 3.102108 3.102698 5.512657 7.033970 19 O 3.953310 3.214743 3.214799 4.448223 5.358932 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561244 3.696813 0.000000 14 H 6.025837 4.960432 2.184910 0.000000 15 H 5.915044 5.556003 3.741859 1.796560 0.000000 16 H 4.779040 2.486040 1.796559 3.741957 4.931211 17 S 5.687787 4.401469 2.479252 2.479393 2.969145 18 O 7.033722 5.511906 2.736701 2.737348 3.575893 19 O 5.358847 4.447841 3.678034 3.678186 3.605019 16 17 18 19 16 H 0.000000 17 S 2.969143 0.000000 18 O 3.574974 1.425716 0.000000 19 O 3.604980 1.423919 2.567621 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 0.656004 -0.729832 -0.645227 2 6 0 0.656129 0.729995 -0.645137 3 6 0 1.801871 1.413490 -0.058749 4 6 0 2.852988 0.723781 0.446452 5 6 0 2.852844 -0.724200 0.446370 6 6 0 1.801551 -1.413639 -0.058835 7 6 0 -0.485213 -1.412987 -0.990927 8 6 0 -0.485030 1.413492 -0.990553 9 1 0 1.784289 2.503243 -0.058919 10 1 0 3.719746 1.231515 0.868375 11 1 0 3.719525 -1.232155 0.868185 12 1 0 1.783717 -2.503385 -0.059108 13 1 0 -1.177734 -1.092002 -1.763288 14 1 0 -1.177538 1.092908 -1.763082 15 1 0 -0.601216 2.465828 -0.757810 16 1 0 -0.601602 -2.465383 -0.758541 17 16 0 -1.810816 0.000149 0.370513 18 8 0 -3.125558 -0.000332 -0.180957 19 8 0 -1.422317 -0.000112 1.740408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052380 0.7010924 0.6546138 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 337.7096415100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000740 0.000007 0.000043 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) = 0.400175750730E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 -0.000007651 0.000004180 -0.000019553 2 6 -0.000025649 0.000033749 -0.000011644 3 6 0.000000090 0.000008195 0.000010069 4 6 -0.000000612 0.000003686 0.000003917 5 6 -0.000004396 -0.000004942 0.000009485 6 6 0.000011000 -0.000006895 -0.000002088 7 6 -0.000005476 -0.000025733 0.000003870 8 6 0.000036907 -0.000005206 0.000003747 9 1 -0.000001103 -0.000000233 0.000000878 10 1 0.000003154 -0.000000024 -0.000005683 11 1 0.000002102 0.000000170 -0.000003126 12 1 -0.000000742 -0.000000703 0.000002473 13 1 0.000009716 0.000005068 -0.000001186 14 1 0.000002248 -0.000011339 0.000005243 15 1 -0.000001319 -0.000000048 -0.000002021 16 1 -0.000004958 -0.000000550 -0.000001817 17 16 -0.000013753 -0.000012172 -0.000003184 18 8 -0.000002957 0.000008665 0.000007404 19 8 0.000003399 0.000004134 0.000003214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036907 RMS 0.000010185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035214 RMS 0.000005260 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05480 0.00454 0.00642 0.00682 0.00772 Eigenvalues --- 0.01216 0.01247 0.01603 0.01930 0.02205 Eigenvalues --- 0.02269 0.02591 0.02726 0.02753 0.02959 Eigenvalues --- 0.03247 0.03539 0.03641 0.03901 0.04464 Eigenvalues --- 0.04616 0.05128 0.05239 0.06099 0.10250 Eigenvalues --- 0.10508 0.10746 0.10908 0.11429 0.11592 Eigenvalues --- 0.14990 0.15353 0.16162 0.25753 0.25782 Eigenvalues --- 0.26206 0.26325 0.27036 0.27107 0.27701 Eigenvalues --- 0.28123 0.32773 0.38277 0.40818 0.48186 Eigenvalues --- 0.50038 0.51323 0.52198 0.53627 0.54306 Eigenvalues --- 0.71558 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.58617 -0.57798 0.23677 -0.20328 0.20230 A31 D22 A23 A29 R5 1 0.16161 -0.15347 0.13242 0.09482 0.09274 RFO step: Lambda0=3.997858759D-09 Lambda=-4.83896759D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025165 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 2.75867 0.00002 0.00000 0.00001 0.00001 2.75869 R2 2.75390 0.00001 0.00000 0.00002 0.00002 2.75391 R3 2.59697 0.00001 0.00000 0.00009 0.00009 2.59706 R4 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75390 R5 2.59707 -0.00004 0.00000 -0.00009 -0.00009 2.59698 R6 2.56041 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 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05204 0.00000 0.00000 -0.00002 -0.00002 2.05202 R14 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R15 4.47498 0.00001 0.00000 0.00004 0.00004 4.47502 R16 2.05202 0.00000 0.00000 0.00003 0.00003 2.05205 R17 2.04848 0.00000 0.00000 -0.00002 -0.00002 2.04847 R18 4.47500 0.00001 0.00000 -0.00033 -0.00033 4.47467 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69082 0.00000 0.00000 0.00003 0.00003 2.69084 A1 2.05911 0.00000 0.00000 -0.00003 -0.00003 2.05908 A2 2.09116 0.00000 0.00000 0.00008 0.00008 2.09124 A3 2.11851 0.00000 0.00000 -0.00007 -0.00007 2.11844 A4 2.05907 0.00000 0.00000 0.00003 0.00003 2.05911 A5 2.09122 0.00000 0.00000 -0.00011 -0.00011 2.09112 A6 2.11847 0.00000 0.00000 0.00005 0.00005 2.11852 A7 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11946 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05569 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16709 -0.00001 0.00000 -0.00019 -0.00019 2.16690 A20 2.11512 0.00001 0.00000 0.00010 0.00010 2.11522 A21 1.59439 -0.00001 0.00000 -0.00002 -0.00002 1.59436 A22 1.95086 0.00000 0.00000 0.00006 0.00006 1.95092 A23 1.44600 0.00000 0.00000 0.00005 0.00005 1.44605 A24 1.97794 0.00000 0.00000 0.00001 0.00001 1.97795 A25 2.16703 0.00000 0.00000 -0.00019 -0.00019 2.16684 A26 2.11512 0.00000 0.00000 0.00010 0.00010 2.11522 A27 1.59439 0.00001 0.00000 0.00011 0.00011 1.59450 A28 1.95088 0.00000 0.00000 0.00006 0.00006 1.95094 A29 1.44613 -0.00001 0.00000 0.00003 0.00003 1.44616 A30 1.97794 0.00000 0.00000 -0.00013 -0.00013 1.97781 A31 1.27899 0.00000 0.00000 0.00003 0.00003 1.27903 A32 1.86882 0.00000 0.00000 0.00068 0.00068 1.86950 A33 1.98260 0.00000 0.00000 -0.00035 -0.00035 1.98225 A34 1.86938 0.00000 0.00000 -0.00008 -0.00008 1.86930 A35 1.98265 0.00000 0.00000 -0.00011 -0.00011 1.98254 A36 2.24430 0.00000 0.00000 -0.00010 -0.00010 2.24420 D1 0.00009 0.00000 0.00000 -0.00016 -0.00016 -0.00007 D2 -2.96241 0.00000 0.00000 -0.00001 -0.00001 -2.96242 D3 2.96268 0.00000 0.00000 -0.00029 -0.00029 2.96239 D4 0.00017 0.00000 0.00000 -0.00014 -0.00014 0.00003 D5 -0.02538 0.00000 0.00000 0.00004 0.00004 -0.02534 D6 3.13345 0.00000 0.00000 -0.00001 -0.00001 3.13344 D7 -2.98501 0.00000 0.00000 0.00015 0.00015 -2.98486 D8 0.17381 0.00000 0.00000 0.00011 0.00011 0.17392 D9 0.64260 0.00000 0.00000 0.00024 0.00024 0.64284 D10 -2.86170 0.00000 0.00000 0.00015 0.00015 -2.86155 D11 -0.79332 0.00000 0.00000 0.00018 0.00018 -0.79314 D12 -2.68423 0.00000 0.00000 0.00011 0.00011 -2.68413 D13 0.09465 0.00000 0.00000 0.00002 0.00002 0.09467 D14 2.16303 0.00000 0.00000 0.00005 0.00005 2.16308 D15 0.02520 0.00000 0.00000 0.00023 0.00023 0.02543 D16 -3.13351 0.00000 0.00000 0.00018 0.00018 -3.13333 D17 2.98476 0.00000 0.00000 0.00006 0.00006 2.98483 D18 -0.17395 0.00000 0.00000 0.00001 0.00001 -0.17393 D19 -0.64299 0.00000 0.00000 -0.00004 -0.00004 -0.64303 D20 2.86147 0.00000 0.00000 0.00004 0.00004 2.86151 D21 0.79310 0.00000 0.00000 0.00008 0.00008 0.79318 D22 2.68393 0.00001 0.00000 0.00011 0.00011 2.68405 D23 -0.09479 0.00000 0.00000 0.00020 0.00020 -0.09459 D24 -2.16316 0.00000 0.00000 0.00024 0.00024 -2.16292 D25 -0.02587 0.00000 0.00000 -0.00017 -0.00017 -0.02604 D26 3.12089 0.00000 0.00000 -0.00023 -0.00023 3.12067 D27 3.13358 0.00000 0.00000 -0.00012 -0.00012 3.13346 D28 -0.00285 0.00000 0.00000 -0.00017 -0.00017 -0.00302 D29 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D30 -3.13667 0.00000 0.00000 -0.00004 -0.00004 -3.13671 D31 3.13655 0.00000 0.00000 0.00009 0.00009 3.13664 D32 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D33 0.02602 0.00000 0.00000 0.00003 0.00003 0.02605 D34 -3.13354 0.00000 0.00000 0.00007 0.00007 -3.13347 D35 -3.12075 0.00000 0.00000 0.00011 0.00011 -3.12065 D36 0.00287 0.00000 0.00000 0.00015 0.00015 0.00302 D37 0.87973 -0.00001 0.00000 -0.00011 -0.00011 0.87962 D38 2.68163 -0.00001 0.00000 -0.00035 -0.00035 2.68128 D39 -1.02198 0.00000 0.00000 -0.00006 -0.00006 -1.02205 D40 -1.28929 0.00000 0.00000 0.00007 0.00007 -1.28922 D41 0.51260 0.00000 0.00000 -0.00016 -0.00016 0.51244 D42 3.09218 0.00001 0.00000 0.00012 0.00012 3.09230 D43 3.06225 0.00000 0.00000 -0.00001 -0.00001 3.06224 D44 -1.41904 0.00000 0.00000 -0.00025 -0.00025 -1.41929 D45 1.16053 0.00000 0.00000 0.00004 0.00004 1.16057 D46 -0.87963 0.00000 0.00000 -0.00004 -0.00004 -0.87968 D47 -2.68079 -0.00001 0.00000 -0.00080 -0.00080 -2.68160 D48 1.02202 0.00000 0.00000 -0.00040 -0.00040 1.02162 D49 1.28932 0.00000 0.00000 -0.00025 -0.00025 1.28907 D50 -0.51184 -0.00001 0.00000 -0.00101 -0.00101 -0.51285 D51 -3.09221 0.00000 0.00000 -0.00061 -0.00061 -3.09282 D52 -3.06214 0.00000 0.00000 -0.00018 -0.00018 -3.06232 D53 1.41988 -0.00001 0.00000 -0.00094 -0.00094 1.41894 D54 -1.16049 0.00000 0.00000 -0.00054 -0.00054 -1.16103 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001766 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.219561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3681 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3681 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9783 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8146 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9763 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8184 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3793 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4135 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4364 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5937 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7822 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5935 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7823 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4127 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1424 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.165 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1877 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3516 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7761 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8495 -DE/DX = 0.0 ! ! A24 A(16,7,17) 113.3278 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1615 -DE/DX = 0.0 ! ! A26 A(2,8,15) 121.1875 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3519 -DE/DX = 0.0 ! ! A28 A(14,8,15) 111.7771 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.857 -DE/DX = 0.0 ! ! A30 A(15,8,17) 113.3273 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2809 -DE/DX = 0.0 ! ! A32 A(7,17,18) 107.0755 -DE/DX = 0.0 ! ! A33 A(7,17,19) 113.5948 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1075 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5975 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5889 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0051 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7338 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7488 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.01 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.454 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5333 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0287 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9586 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8183 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9632 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4539 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7953 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4232 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9325 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.444 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5368 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0144 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9664 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8404 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9501 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4413 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7781 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4313 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9402 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4823 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.814 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5407 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1631 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0041 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7182 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7108 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0033 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.491 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5387 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.806 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1643 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.405 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 153.6459 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -58.5552 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8708 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 29.3701 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 177.1691 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 175.4538 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -81.3053 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) 66.4937 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.3992 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.5982 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5575 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8726 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -29.3264 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -177.1707 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -175.4479 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) 81.3531 -DE/DX = 0.0 ! ! D54 D(15,8,17,19) -66.4912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794533 -0.716902 -0.461853 2 6 0 0.806177 0.742228 -0.418324 3 6 0 1.992277 1.400846 0.113776 4 6 0 3.067950 0.689926 0.530064 5 6 0 3.056382 -0.757365 0.486897 6 6 0 1.969656 -1.424939 0.029569 7 6 0 -0.371727 -1.382476 -0.754142 8 6 0 -0.349230 1.442650 -0.669659 9 1 0 1.983316 2.490192 0.147162 10 1 0 3.963786 1.179498 0.910694 11 1 0 3.944123 -1.282996 0.837195 12 1 0 1.943248 -2.514054 -0.001998 13 1 0 -1.109458 -1.034178 -1.470802 14 1 0 -1.092018 1.149688 -1.405581 15 1 0 -0.442061 2.488152 -0.398754 16 1 0 -0.481383 -2.440697 -0.546222 17 16 0 -1.596791 -0.003215 0.730632 18 8 0 -2.943934 0.020813 0.264485 19 8 0 -1.121889 -0.047173 2.072304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459826 0.000000 3 C 2.500159 1.457306 0.000000 4 C 2.851577 2.453119 1.354908 0.000000 5 C 2.453105 2.851600 2.435038 1.447981 0.000000 6 C 1.457300 2.500181 2.827130 2.435036 1.354909 7 C 1.374258 2.452469 3.753489 4.216091 3.699037 8 C 2.452559 1.374309 2.469448 3.699061 4.216145 9 H 3.474126 2.181927 1.089894 2.136353 3.437079 10 H 3.940099 3.453692 2.137971 1.089533 2.180465 11 H 3.453680 3.940123 3.396476 2.180466 1.089533 12 H 2.181918 3.474137 3.916918 3.437082 2.136362 13 H 2.178032 2.816556 4.249822 4.942341 4.611229 14 H 2.816710 2.178037 3.447376 4.611229 4.942423 15 H 3.435916 2.146329 2.714945 4.051728 4.853541 16 H 2.146288 3.435868 4.616497 4.853552 4.051756 17 S 2.765828 2.765871 3.902987 4.720221 4.720187 18 O 3.879166 3.879433 5.127708 6.054833 6.054653 19 O 3.247024 3.247125 3.953558 4.525105 4.525024 6 7 8 9 10 6 C 0.000000 7 C 2.469429 0.000000 8 C 3.753561 2.826479 0.000000 9 H 3.916920 4.621270 2.684271 0.000000 10 H 3.396473 5.303967 4.600964 2.494626 0.000000 11 H 2.137973 4.600958 5.304021 4.307883 2.463670 12 H 1.089892 2.684268 4.621334 5.006628 4.307889 13 H 3.447426 1.085891 2.711910 4.960266 6.025752 14 H 4.249965 2.712020 1.085883 3.696706 5.561220 15 H 4.616505 3.887545 1.084011 2.486057 4.778987 16 H 2.714939 1.084014 3.887556 5.556005 5.915061 17 S 3.902862 2.368058 2.368069 4.401668 5.687816 18 O 5.127256 3.102108 3.102698 5.512657 7.033970 19 O 3.953310 3.214743 3.214799 4.448223 5.358932 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561244 3.696813 0.000000 14 H 6.025837 4.960432 2.184910 0.000000 15 H 5.915044 5.556003 3.741859 1.796560 0.000000 16 H 4.779040 2.486040 1.796559 3.741957 4.931211 17 S 5.687787 4.401469 2.479252 2.479393 2.969145 18 O 7.033722 5.511906 2.736701 2.737348 3.575893 19 O 5.358847 4.447841 3.678034 3.678186 3.605019 16 17 18 19 16 H 0.000000 17 S 2.969143 0.000000 18 O 3.574974 1.425716 0.000000 19 O 3.604980 1.423919 2.567621 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 0.656004 -0.729832 -0.645227 2 6 0 0.656129 0.729995 -0.645137 3 6 0 1.801871 1.413490 -0.058749 4 6 0 2.852988 0.723781 0.446452 5 6 0 2.852844 -0.724200 0.446370 6 6 0 1.801551 -1.413639 -0.058835 7 6 0 -0.485213 -1.412987 -0.990927 8 6 0 -0.485030 1.413492 -0.990553 9 1 0 1.784289 2.503243 -0.058919 10 1 0 3.719746 1.231515 0.868375 11 1 0 3.719525 -1.232155 0.868185 12 1 0 1.783717 -2.503385 -0.059108 13 1 0 -1.177734 -1.092002 -1.763288 14 1 0 -1.177538 1.092908 -1.763082 15 1 0 -0.601216 2.465828 -0.757810 16 1 0 -0.601602 -2.465383 -0.758541 17 16 0 -1.810816 0.000149 0.370513 18 8 0 -3.125558 -0.000332 -0.180957 19 8 0 -1.422317 -0.000112 1.740408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052380 0.7010924 0.6546138 ********************************************************************** 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 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78219 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948727 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948866 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125544 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125487 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172201 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412672 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412548 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849770 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844509 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824266 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824293 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834133 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834114 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659683 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672871 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643874 Mulliken charges: 1 1 C 0.051273 2 C 0.051134 3 C -0.172148 4 C -0.125544 5 C -0.125487 6 C -0.172201 7 C -0.412672 8 C -0.412548 9 H 0.155480 10 H 0.150230 11 H 0.150226 12 H 0.155491 13 H 0.175734 14 H 0.175707 15 H 0.165867 16 H 0.165886 17 S 1.340317 18 O -0.672871 19 O -0.643874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051273 2 C 0.051134 3 C -0.016668 4 C 0.024686 5 C 0.024739 6 C -0.016711 7 C -0.071053 8 C -0.070973 17 S 1.340317 18 O -0.672871 19 O -0.643874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2231 Y= 0.0022 Z= -1.9517 Tot= 3.7680 N-N= 3.377096415100D+02 E-N=-6.035181709952D+02 KE=-3.434122273587D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RPM6|ZDO|C8H8O2S1|KZ1015|15-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.7945333638,-0.7169023958,-0. 4618533176|C,0.8061770891,0.7422284277,-0.4183235935|C,1.9922771832,1. 4008457955,0.1137755188|C,3.0679504394,0.6899261509,0.5300639975|C,3.0 563817889,-0.7573647231,0.4868966751|C,1.9696557823,-1.4249389015,0.02 9568676|C,-0.3717274097,-1.3824764774,-0.7541421375|C,-0.3492300271,1. 4426503774,-0.6696590842|H,1.9833155336,2.4901915382,0.1471623365|H,3. 9637859649,1.1794984843,0.9106938388|H,3.9441231914,-1.2829964623,0.83 71946648|H,1.9432476286,-2.5140536726,-0.0019979278|H,-1.1094575955,-1 .0341780229,-1.4708022667|H,-1.0920175181,1.1496884358,-1.4055812736|H ,-0.442061318,2.4881515245,-0.3987538372|H,-0.4813834029,-2.4406972735 ,-0.5462218926|S,-1.5967909742,-0.0032153137,0.7306323829|O,-2.9439342 439,0.0208133238,0.2644847381|O,-1.1218894758,-0.0471728153,2.07230350 23||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=3.162e-009|RM SF=1.019e-005|Dipole=1.216591,0.0164687,-0.8468917|PG=C01 [X(C8H8O2S1) ]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:12:33 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7945333638,-0.7169023958,-0.4618533176 C,0,0.8061770891,0.7422284277,-0.4183235935 C,0,1.9922771832,1.4008457955,0.1137755188 C,0,3.0679504394,0.6899261509,0.5300639975 C,0,3.0563817889,-0.7573647231,0.4868966751 C,0,1.9696557823,-1.4249389015,0.029568676 C,0,-0.3717274097,-1.3824764774,-0.7541421375 C,0,-0.3492300271,1.4426503774,-0.6696590842 H,0,1.9833155336,2.4901915382,0.1471623365 H,0,3.9637859649,1.1794984843,0.9106938388 H,0,3.9441231914,-1.2829964623,0.8371946648 H,0,1.9432476286,-2.5140536726,-0.0019979278 H,0,-1.1094575955,-1.0341780229,-1.4708022667 H,0,-1.0920175181,1.1496884358,-1.4055812736 H,0,-0.442061318,2.4881515245,-0.3987538372 H,0,-0.4813834029,-2.4406972735,-0.5462218926 S,0,-1.5967909742,-0.0032153137,0.7306323829 O,0,-2.9439342439,0.0208133238,0.2644847381 O,0,-1.1218894758,-0.0471728153,2.0723035023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.3681 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3681 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9783 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8146 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3818 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9763 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8184 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3793 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4135 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4364 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5937 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7822 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5935 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7823 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4127 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1424 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.165 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 121.1877 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3516 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7761 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 82.8495 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 113.3278 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1615 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 121.1875 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 91.3519 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 111.7771 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 82.857 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 113.3273 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.2809 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 107.0755 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 113.5948 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 107.1075 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.5975 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5889 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0051 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7338 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7488 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.01 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.454 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5333 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0287 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9586 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8183 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -163.9632 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.4539 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7953 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 5.4232 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.9325 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.444 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5368 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0144 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9664 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8404 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 163.9501 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.4413 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7781 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -5.4313 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.9402 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4823 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.814 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5407 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1631 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0041 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7182 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7108 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0033 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.491 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5387 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.806 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1643 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.405 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 153.6459 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -58.5552 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -73.8708 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 29.3701 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 177.1691 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 175.4538 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -81.3053 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 66.4937 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.3992 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -153.5982 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 58.5575 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 73.8726 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -29.3264 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -177.1707 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -175.4479 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) 81.3531 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) -66.4912 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 0.794533 -0.716902 -0.461853 2 6 0 0.806177 0.742228 -0.418324 3 6 0 1.992277 1.400846 0.113776 4 6 0 3.067950 0.689926 0.530064 5 6 0 3.056382 -0.757365 0.486897 6 6 0 1.969656 -1.424939 0.029569 7 6 0 -0.371727 -1.382476 -0.754142 8 6 0 -0.349230 1.442650 -0.669659 9 1 0 1.983316 2.490192 0.147162 10 1 0 3.963786 1.179498 0.910694 11 1 0 3.944123 -1.282996 0.837195 12 1 0 1.943248 -2.514054 -0.001998 13 1 0 -1.109458 -1.034178 -1.470802 14 1 0 -1.092018 1.149688 -1.405581 15 1 0 -0.442061 2.488152 -0.398754 16 1 0 -0.481383 -2.440697 -0.546222 17 16 0 -1.596791 -0.003215 0.730632 18 8 0 -2.943934 0.020813 0.264485 19 8 0 -1.121889 -0.047173 2.072304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459826 0.000000 3 C 2.500159 1.457306 0.000000 4 C 2.851577 2.453119 1.354908 0.000000 5 C 2.453105 2.851600 2.435038 1.447981 0.000000 6 C 1.457300 2.500181 2.827130 2.435036 1.354909 7 C 1.374258 2.452469 3.753489 4.216091 3.699037 8 C 2.452559 1.374309 2.469448 3.699061 4.216145 9 H 3.474126 2.181927 1.089894 2.136353 3.437079 10 H 3.940099 3.453692 2.137971 1.089533 2.180465 11 H 3.453680 3.940123 3.396476 2.180466 1.089533 12 H 2.181918 3.474137 3.916918 3.437082 2.136362 13 H 2.178032 2.816556 4.249822 4.942341 4.611229 14 H 2.816710 2.178037 3.447376 4.611229 4.942423 15 H 3.435916 2.146329 2.714945 4.051728 4.853541 16 H 2.146288 3.435868 4.616497 4.853552 4.051756 17 S 2.765828 2.765871 3.902987 4.720221 4.720187 18 O 3.879166 3.879433 5.127708 6.054833 6.054653 19 O 3.247024 3.247125 3.953558 4.525105 4.525024 6 7 8 9 10 6 C 0.000000 7 C 2.469429 0.000000 8 C 3.753561 2.826479 0.000000 9 H 3.916920 4.621270 2.684271 0.000000 10 H 3.396473 5.303967 4.600964 2.494626 0.000000 11 H 2.137973 4.600958 5.304021 4.307883 2.463670 12 H 1.089892 2.684268 4.621334 5.006628 4.307889 13 H 3.447426 1.085891 2.711910 4.960266 6.025752 14 H 4.249965 2.712020 1.085883 3.696706 5.561220 15 H 4.616505 3.887545 1.084011 2.486057 4.778987 16 H 2.714939 1.084014 3.887556 5.556005 5.915061 17 S 3.902862 2.368058 2.368069 4.401668 5.687816 18 O 5.127256 3.102108 3.102698 5.512657 7.033970 19 O 3.953310 3.214743 3.214799 4.448223 5.358932 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561244 3.696813 0.000000 14 H 6.025837 4.960432 2.184910 0.000000 15 H 5.915044 5.556003 3.741859 1.796560 0.000000 16 H 4.779040 2.486040 1.796559 3.741957 4.931211 17 S 5.687787 4.401469 2.479252 2.479393 2.969145 18 O 7.033722 5.511906 2.736701 2.737348 3.575893 19 O 5.358847 4.447841 3.678034 3.678186 3.605019 16 17 18 19 16 H 0.000000 17 S 2.969143 0.000000 18 O 3.574974 1.425716 0.000000 19 O 3.604980 1.423919 2.567621 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 0.656004 -0.729832 -0.645227 2 6 0 0.656129 0.729995 -0.645137 3 6 0 1.801871 1.413490 -0.058749 4 6 0 2.852988 0.723781 0.446452 5 6 0 2.852844 -0.724200 0.446370 6 6 0 1.801551 -1.413639 -0.058835 7 6 0 -0.485213 -1.412987 -0.990927 8 6 0 -0.485030 1.413492 -0.990553 9 1 0 1.784289 2.503243 -0.058919 10 1 0 3.719746 1.231515 0.868375 11 1 0 3.719525 -1.232155 0.868185 12 1 0 1.783717 -2.503385 -0.059108 13 1 0 -1.177734 -1.092002 -1.763288 14 1 0 -1.177538 1.092908 -1.763082 15 1 0 -0.601216 2.465828 -0.757810 16 1 0 -0.601602 -2.465383 -0.758541 17 16 0 -1.810816 0.000149 0.370513 18 8 0 -3.125558 -0.000332 -0.180957 19 8 0 -1.422317 -0.000112 1.740408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052380 0.7010924 0.6546138 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 337.7096415100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che PM6-3.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) = 0.400175750440E-02 A.U. after 2 cycles NFock= 1 Conv=0.66D-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=5.68D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.94D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.75D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.70D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.88D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.10D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.01D-09 Max=4.02D-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 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78219 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948727 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948866 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125544 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125487 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172201 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412672 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412548 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849770 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844509 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824266 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824293 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834133 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834114 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659683 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672871 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643874 Mulliken charges: 1 1 C 0.051273 2 C 0.051134 3 C -0.172148 4 C -0.125544 5 C -0.125487 6 C -0.172201 7 C -0.412672 8 C -0.412548 9 H 0.155480 10 H 0.150230 11 H 0.150226 12 H 0.155491 13 H 0.175734 14 H 0.175707 15 H 0.165867 16 H 0.165886 17 S 1.340317 18 O -0.672871 19 O -0.643874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051273 2 C 0.051134 3 C -0.016668 4 C 0.024686 5 C 0.024739 6 C -0.016711 7 C -0.071053 8 C -0.070973 17 S 1.340317 18 O -0.672871 19 O -0.643874 APT charges: 1 1 C -0.081754 2 C -0.082201 3 C -0.166389 4 C -0.161671 5 C -0.161458 6 C -0.166546 7 C -0.264919 8 C -0.264539 9 H 0.178995 10 H 0.190468 11 H 0.190462 12 H 0.179010 13 H 0.123316 14 H 0.123281 15 H 0.220268 16 H 0.220287 17 S 1.671529 18 O -0.955733 19 O -0.792468 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081754 2 C -0.082201 3 C 0.012606 4 C 0.028797 5 C 0.029004 6 C 0.012464 7 C 0.078683 8 C 0.079011 17 S 1.671529 18 O -0.955733 19 O -0.792468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2231 Y= 0.0022 Z= -1.9517 Tot= 3.7680 N-N= 3.377096415100D+02 E-N=-6.035181709982D+02 KE=-3.434122273573D+01 Exact polarizability: 160.772 -0.001 107.376 19.759 0.003 61.766 Approx polarizability: 131.054 0.002 83.334 27.283 0.001 56.613 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 --- -486.5501 -2.4332 -1.4466 -0.1235 -0.0181 0.8167 Low frequencies --- 1.5948 73.6186 77.6808 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2376197 77.7081680 29.4499526 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 -- -486.5501 73.6186 77.6808 Red. masses -- 5.9697 7.6310 6.2038 Frc consts -- 0.8326 0.0244 0.0221 IR Inten -- 10.1845 3.4703 1.6036 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 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 16 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 4 5 6 A A A Frequencies -- 97.9905 149.9182 165.3368 Red. masses -- 6.5293 10.1533 4.0967 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4771 4.9874 16.5163 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.5956 241.3955 287.6464 Red. masses -- 5.2910 13.2107 3.8459 Frc consts -- 0.1615 0.4536 0.1875 IR Inten -- 5.2539 83.7929 24.9329 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 0.04 -0.03 0.14 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 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.1962 410.2223 442.5080 Red. masses -- 3.6333 2.5418 2.6367 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4927 0.5062 0.9961 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.07 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2481 486.3293 558.3667 Red. masses -- 2.9829 4.8316 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0965 0.3606 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.00 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 708.2374 729.4127 741.3049 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3552 0.3480 IR Inten -- 0.0284 3.3515 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 -0.31 0.28 -0.17 -0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 15 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0150 820.6269 859.5486 Red. masses -- 1.2593 5.6161 2.7386 Frc consts -- 0.4904 2.2283 1.1921 IR Inten -- 73.9787 2.3852 6.3433 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 0.26 -0.07 0.13 0.14 -0.07 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3076 944.5371 955.8709 Red. masses -- 1.4650 1.5136 1.6194 Frc consts -- 0.6903 0.7956 0.8718 IR Inten -- 1.1286 5.6575 7.1916 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 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.02 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 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 16 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6750 976.2044 985.6453 Red. masses -- 1.6690 2.9064 1.6946 Frc consts -- 0.9000 1.6319 0.9700 IR Inten -- 21.3196 194.9397 0.0187 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 -0.05 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 16 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 17 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.07 0.00 -0.04 0.19 0.00 0.10 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1500 1049.1468 1103.5298 Red. masses -- 1.7301 1.1966 1.8017 Frc consts -- 1.0713 0.7760 1.2927 IR Inten -- 38.3556 2.1928 3.3048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 15 1 0.25 0.15 -0.36 0.29 0.11 -0.31 -0.04 0.01 -0.03 16 1 0.25 -0.14 -0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 17 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0194 1193.3630 1223.2204 Red. masses -- 1.3488 1.0583 17.7417 Frc consts -- 1.0786 0.8880 15.6406 IR Inten -- 11.2460 1.5589 220.8655 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 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8199 1304.7126 1314.1236 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0136 13.4140 56.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7696 1381.9611 1449.3696 Red. masses -- 2.0056 1.9510 6.6484 Frc consts -- 2.1688 2.1953 8.2286 IR Inten -- 0.1102 1.9051 28.9035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4507 1640.6129 1652.0315 Red. masses -- 7.0156 9.5784 9.8629 Frc consts -- 9.7071 15.1900 15.8595 IR Inten -- 73.3388 3.5640 2.3314 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 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.07 -0.03 17 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2974 2698.7086 2702.1149 Red. masses -- 9.5879 1.0940 1.0953 Frc consts -- 16.8933 4.6942 4.7116 IR Inten -- 0.4871 17.2372 90.0489 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 0.38 -0.14 0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 15 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 16 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0366 2748.4188 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5333 53.1021 58.7879 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 -0.32 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0059 2761.6571 2770.5839 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1916 249.4794 21.1191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 16 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.013462574.184512756.95581 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00000 Z -0.02125 0.00000 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): 2.00524 0.70109 0.65461 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.3 (Joules/Mol) 82.55384 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.92 111.77 140.99 215.70 237.88 (Kelvin) 327.46 347.31 413.86 526.87 590.22 636.67 646.37 699.72 803.36 1018.99 1049.46 1066.57 1169.75 1180.70 1236.70 1286.71 1358.98 1375.28 1376.44 1404.54 1418.12 1474.96 1509.49 1587.73 1676.20 1716.98 1759.94 1825.55 1877.19 1890.73 1949.21 1988.33 2085.32 2204.85 2360.47 2376.90 2488.07 3882.83 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.780 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 29.279 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 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 0.188814D-43 -43.723966 -100.678152 Total V=0 0.614255D+17 16.788349 38.656602 Vib (Bot) 0.243789D-57 -57.612986 -132.658802 Vib (Bot) 1 0.280009D+01 0.447173 1.029653 Vib (Bot) 2 0.265209D+01 0.423588 0.975348 Vib (Bot) 3 0.209517D+01 0.321219 0.739634 Vib (Bot) 4 0.135256D+01 0.131157 0.302001 Vib (Bot) 5 0.122071D+01 0.086614 0.199435 Vib (Bot) 6 0.866294D+00 -0.062335 -0.143531 Vib (Bot) 7 0.811763D+00 -0.090571 -0.208547 Vib (Bot) 8 0.665671D+00 -0.176740 -0.406959 Vib (Bot) 9 0.498449D+00 -0.302379 -0.696254 Vib (Bot) 10 0.431212D+00 -0.365309 -0.841155 Vib (Bot) 11 0.389881D+00 -0.409068 -0.941913 Vib (Bot) 12 0.381954D+00 -0.417989 -0.962456 Vib (Bot) 13 0.342024D+00 -0.465943 -1.072875 Vib (Bot) 14 0.278795D+00 -0.554716 -1.277280 Vib (V=0) 0.793102D+03 2.899329 6.675952 Vib (V=0) 1 0.334439D+01 0.524316 1.207283 Vib (V=0) 2 0.319881D+01 0.504989 1.162779 Vib (V=0) 3 0.265400D+01 0.423902 0.976070 Vib (V=0) 4 0.194202D+01 0.288254 0.663729 Vib (V=0) 5 0.181914D+01 0.259867 0.598366 Vib (V=0) 6 0.150023D+01 0.176158 0.405620 Vib (V=0) 7 0.145339D+01 0.162383 0.373901 Vib (V=0) 8 0.133254D+01 0.124679 0.287085 Vib (V=0) 9 0.120601D+01 0.081351 0.187318 Vib (V=0) 10 0.116026D+01 0.064555 0.148644 Vib (V=0) 11 0.113404D+01 0.054629 0.125787 Vib (V=0) 12 0.112920D+01 0.052770 0.121507 Vib (V=0) 13 0.110579D+01 0.043672 0.100559 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904702D+06 5.956506 13.715361 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007653 0.000004178 -0.000019555 2 6 -0.000025651 0.000033751 -0.000011643 3 6 0.000000091 0.000008195 0.000010069 4 6 -0.000000613 0.000003688 0.000003917 5 6 -0.000004397 -0.000004943 0.000009485 6 6 0.000011002 -0.000006896 -0.000002087 7 6 -0.000005473 -0.000025734 0.000003869 8 6 0.000036911 -0.000005205 0.000003746 9 1 -0.000001103 -0.000000233 0.000000877 10 1 0.000003155 -0.000000024 -0.000005683 11 1 0.000002102 0.000000170 -0.000003126 12 1 -0.000000742 -0.000000703 0.000002473 13 1 0.000009716 0.000005068 -0.000001185 14 1 0.000002248 -0.000011340 0.000005244 15 1 -0.000001319 -0.000000048 -0.000002021 16 1 -0.000004959 -0.000000550 -0.000001817 17 16 -0.000013756 -0.000012171 -0.000003181 18 8 -0.000002957 0.000008664 0.000007404 19 8 0.000003399 0.000004134 0.000003213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036911 RMS 0.000010186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035216 RMS 0.000005260 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 0.00668 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 0.03766 0.04068 0.04336 Eigenvalues --- 0.04548 0.04989 0.04998 0.05698 0.10314 Eigenvalues --- 0.10930 0.11041 0.11053 0.12194 0.12765 Eigenvalues --- 0.14794 0.14944 0.16012 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31692 0.35720 0.39205 0.42879 Eigenvalues --- 0.49760 0.52289 0.57017 0.60773 0.63733 Eigenvalues --- 0.70470 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.56797 -0.56783 -0.24231 0.24229 -0.19989 D12 A31 A29 A23 R5 1 0.19987 0.12036 0.10383 0.10379 0.09788 Angle between quadratic step and forces= 68.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021767 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75867 0.00002 0.00000 0.00003 0.00003 2.75870 R2 2.75390 0.00001 0.00000 0.00001 0.00001 2.75391 R3 2.59697 0.00001 0.00000 0.00006 0.00006 2.59703 R4 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R5 2.59707 -0.00004 0.00000 -0.00004 -0.00004 2.59703 R6 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73629 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 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 0.00000 0.00000 2.05203 R14 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R15 4.47498 0.00001 0.00000 -0.00014 -0.00014 4.47484 R16 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R17 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R18 4.47500 0.00001 0.00000 -0.00016 -0.00016 4.47484 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05907 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09122 0.00000 0.00000 -0.00008 -0.00008 2.09115 A6 2.11847 0.00000 0.00000 0.00005 0.00005 2.11851 A7 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11946 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16709 -0.00001 0.00000 -0.00019 -0.00019 2.16689 A20 2.11512 0.00001 0.00000 0.00008 0.00008 2.11521 A21 1.59439 -0.00001 0.00000 0.00002 0.00002 1.59440 A22 1.95086 0.00000 0.00000 0.00006 0.00006 1.95092 A23 1.44600 0.00000 0.00000 0.00015 0.00015 1.44614 A24 1.97794 0.00000 0.00000 -0.00006 -0.00006 1.97789 A25 2.16703 0.00000 0.00000 -0.00013 -0.00013 2.16689 A26 2.11512 0.00000 0.00000 0.00009 0.00009 2.11521 A27 1.59439 0.00001 0.00000 0.00001 0.00001 1.59440 A28 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A29 1.44613 -0.00001 0.00000 0.00002 0.00002 1.44614 A30 1.97794 0.00000 0.00000 -0.00005 -0.00005 1.97789 A31 1.27899 0.00000 0.00000 0.00000 0.00000 1.27900 A32 1.86882 0.00000 0.00000 0.00058 0.00058 1.86940 A33 1.98260 0.00000 0.00000 -0.00019 -0.00019 1.98242 A34 1.86938 0.00000 0.00000 0.00003 0.00003 1.86940 A35 1.98265 0.00000 0.00000 -0.00024 -0.00024 1.98242 A36 2.24430 0.00000 0.00000 -0.00011 -0.00011 2.24419 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 -2.96241 0.00000 0.00000 -0.00003 -0.00003 -2.96244 D3 2.96268 0.00000 0.00000 -0.00023 -0.00023 2.96244 D4 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D5 -0.02538 0.00000 0.00000 0.00003 0.00003 -0.02534 D6 3.13345 0.00000 0.00000 -0.00004 -0.00004 3.13341 D7 -2.98501 0.00000 0.00000 0.00018 0.00018 -2.98483 D8 0.17381 0.00000 0.00000 0.00011 0.00011 0.17392 D9 0.64260 0.00000 0.00000 0.00030 0.00030 0.64290 D10 -2.86170 0.00000 0.00000 0.00013 0.00013 -2.86157 D11 -0.79332 0.00000 0.00000 0.00010 0.00010 -0.79322 D12 -2.68423 0.00000 0.00000 0.00015 0.00015 -2.68408 D13 0.09465 0.00000 0.00000 -0.00002 -0.00002 0.09463 D14 2.16303 0.00000 0.00000 -0.00005 -0.00005 2.16298 D15 0.02520 0.00000 0.00000 0.00014 0.00014 0.02534 D16 -3.13351 0.00000 0.00000 0.00010 0.00010 -3.13341 D17 2.98476 0.00000 0.00000 0.00007 0.00007 2.98483 D18 -0.17395 0.00000 0.00000 0.00003 0.00003 -0.17392 D19 -0.64299 0.00000 0.00000 0.00008 0.00008 -0.64290 D20 2.86147 0.00000 0.00000 0.00010 0.00010 2.86157 D21 0.79310 0.00000 0.00000 0.00012 0.00012 0.79322 D22 2.68393 0.00001 0.00000 0.00015 0.00015 2.68408 D23 -0.09479 0.00000 0.00000 0.00017 0.00017 -0.09463 D24 -2.16316 0.00000 0.00000 0.00019 0.00019 -2.16298 D25 -0.02587 0.00000 0.00000 -0.00013 -0.00013 -0.02600 D26 3.12089 0.00000 0.00000 -0.00021 -0.00021 3.12068 D27 3.13358 0.00000 0.00000 -0.00009 -0.00009 3.13348 D28 -0.00285 0.00000 0.00000 -0.00017 -0.00017 -0.00302 D29 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D30 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D31 3.13655 0.00000 0.00000 0.00015 0.00015 3.13670 D32 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D33 0.02602 0.00000 0.00000 -0.00002 -0.00002 0.02600 D34 -3.13354 0.00000 0.00000 0.00006 0.00006 -3.13348 D35 -3.12075 0.00000 0.00000 0.00007 0.00007 -3.12068 D36 0.00287 0.00000 0.00000 0.00015 0.00015 0.00302 D37 0.87973 -0.00001 0.00000 0.00000 0.00000 0.87973 D38 2.68163 -0.00001 0.00000 -0.00011 -0.00011 2.68151 D39 -1.02198 0.00000 0.00000 0.00023 0.00023 -1.02176 D40 -1.28929 0.00000 0.00000 0.00020 0.00020 -1.28909 D41 0.51260 0.00000 0.00000 0.00009 0.00009 0.51270 D42 3.09218 0.00001 0.00000 0.00043 0.00043 3.09261 D43 3.06225 0.00000 0.00000 0.00008 0.00008 3.06233 D44 -1.41904 0.00000 0.00000 -0.00003 -0.00003 -1.41907 D45 1.16053 0.00000 0.00000 0.00031 0.00031 1.16084 D46 -0.87963 0.00000 0.00000 -0.00010 -0.00010 -0.87973 D47 -2.68079 -0.00001 0.00000 -0.00072 -0.00072 -2.68151 D48 1.02202 0.00000 0.00000 -0.00027 -0.00027 1.02176 D49 1.28932 0.00000 0.00000 -0.00023 -0.00023 1.28909 D50 -0.51184 -0.00001 0.00000 -0.00086 -0.00086 -0.51270 D51 -3.09221 0.00000 0.00000 -0.00040 -0.00040 -3.09261 D52 -3.06214 0.00000 0.00000 -0.00019 -0.00019 -3.06233 D53 1.41988 -0.00001 0.00000 -0.00081 -0.00081 1.41907 D54 -1.16049 0.00000 0.00000 -0.00035 -0.00035 -1.16084 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.975462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3681 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3681 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9783 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8146 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9763 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8184 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3793 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4135 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4364 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5937 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7822 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5935 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7823 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4127 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1424 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.165 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1877 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3516 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7761 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8495 -DE/DX = 0.0 ! ! A24 A(16,7,17) 113.3278 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1615 -DE/DX = 0.0 ! ! A26 A(2,8,15) 121.1875 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3519 -DE/DX = 0.0 ! ! A28 A(14,8,15) 111.7771 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.857 -DE/DX = 0.0 ! ! A30 A(15,8,17) 113.3273 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2809 -DE/DX = 0.0 ! ! A32 A(7,17,18) 107.0755 -DE/DX = 0.0 ! ! A33 A(7,17,19) 113.5948 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1075 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5975 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5889 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0051 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7338 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7488 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.01 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.454 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5333 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0287 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9586 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8183 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9632 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4539 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7953 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4232 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9325 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.444 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5368 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0144 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9664 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8404 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9501 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4413 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7781 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4313 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9402 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4823 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.814 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5407 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1631 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0041 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7182 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7108 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0033 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.491 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5387 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.806 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1643 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.405 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 153.6459 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -58.5552 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8708 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 29.3701 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 177.1691 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 175.4538 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -81.3053 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) 66.4937 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.3992 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.5982 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5575 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8726 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -29.3264 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -177.1707 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -175.4479 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) 81.3531 -DE/DX = 0.0 ! ! D54 D(15,8,17,19) -66.4912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RPM6|ZDO|C8H8O2S1|KZ1015|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.7945333638,-0.7169023958,-0.4618533176|C,0 .8061770891,0.7422284277,-0.4183235935|C,1.9922771832,1.4008457955,0.1 137755188|C,3.0679504394,0.6899261509,0.5300639975|C,3.0563817889,-0.7 573647231,0.4868966751|C,1.9696557823,-1.4249389015,0.029568676|C,-0.3 717274097,-1.3824764774,-0.7541421375|C,-0.3492300271,1.4426503774,-0. 6696590842|H,1.9833155336,2.4901915382,0.1471623365|H,3.9637859649,1.1 794984843,0.9106938388|H,3.9441231914,-1.2829964623,0.8371946648|H,1.9 432476286,-2.5140536726,-0.0019979278|H,-1.1094575955,-1.0341780229,-1 .4708022667|H,-1.0920175181,1.1496884358,-1.4055812736|H,-0.442061318, 2.4881515245,-0.3987538372|H,-0.4813834029,-2.4406972735,-0.5462218926 |S,-1.5967909742,-0.0032153137,0.7306323829|O,-2.9439342439,0.02081332 38,0.2644847381|O,-1.1218894758,-0.0471728153,2.0723035023||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=6.649e-010|RMSF=1.019e-005| ZeroPoint=0.1315579|Thermal=0.1419987|Dipole=1.2165911,0.0164687,-0.84 68917|DipoleDeriv=-0.2723696,0.070514,0.2745519,-0.5914137,-0.0745185, 0.1540188,-0.0713974,-0.0243681,0.1016255,-0.264794,-0.0830673,0.26753 12,0.5977948,-0.0747882,-0.1686696,-0.0356584,0.015065,0.0929801,0.051 9479,0.1088696,-0.0577593,0.0042744,-0.3111937,-0.0159594,0.1035448,0. 0970595,-0.2399208,-0.3752607,0.0234342,-0.0005113,0.2388266,0.0081897 ,-0.0561343,-0.0774204,-0.0169944,-0.1179414,-0.3791371,-0.017082,-0.0 007639,-0.2276079,0.0077788,0.0635271,-0.0909709,0.0257564,-0.1130152, 0.0496645,-0.1112936,-0.0640827,-0.0160376,-0.3042102,0.0130333,0.1012 811,-0.1026914,-0.2450916,0.0411932,-0.20664,-0.3078075,-0.1680376,-0. 4685439,0.0685572,-0.1804156,0.0509925,-0.367407,0.04808,0.2159364,-0. 2965777,0.1706185,-0.4673895,-0.0696916,-0.1715515,-0.0536843,-0.37430 61,0.0852715,0.0233556,-0.0259237,0.0403934,0.308862,-0.0117422,-0.027 8835,0.0109297,0.1428515,0.2986892,0.0377841,0.0333587,0.1339721,0.105 6501,0.033419,0.0643128,0.0132292,0.1670646,0.2958509,-0.0427037,0.030 392,-0.1405727,0.1115182,-0.0373285,0.055851,-0.0175921,0.1640165,0.08 43488,-0.0181775,-0.0268962,-0.0350766,0.3091574,0.0220543,-0.0302294, -0.0005847,0.1435244,0.135918,0.1213496,0.1018994,0.017523,0.0304895,- 0.036869,0.1236169,0.0629268,0.2035395,0.1335366,-0.1288612,0.0949303, -0.0264888,0.0351227,0.0251641,0.1213008,-0.0751155,0.2011838,0.140097 4,-0.0543085,-0.0150601,-0.0393167,0.3520279,-0.0451689,-0.0481778,0.1 03441,0.1686788,0.1416768,0.05847,-0.0108849,0.0455258,0.3532745,0.056 489,-0.0471552,-0.091542,0.1659098,1.9205523,-0.0061683,0.0746659,-0.0 094042,1.3744128,-0.0109238,0.1793817,-0.0119754,1.7196207,-1.5900956, 0.0061653,0.036878,0.0167485,-0.6542845,-0.0011736,-0.330069,0.0016609 ,-0.6228202,-0.5452932,0.0024236,-0.108039,-0.011724,-0.6416302,0.0173 996,0.3617616,0.0134844,-1.1904812|Polar=162.8782724,-0.8339892,107.34 36326,13.2897771,1.3181794,59.6926|HyperPolar=431.5211535,4.923008,70. 6223965,-1.3318644,-238.7765956,-1.4402646,-3.6203029,184.0465131,3.59 28411,-177.0603086|PG=C01 [X(C8H8O2S1)]|NImag=1||0.68101200,0.04900461 ,0.61811674,0.16727870,0.00416215,0.21408687,-0.09374435,-0.03739956,- 0.01414982,0.67917564,0.03600258,-0.23057042,0.00625467,-0.05981320,0. 61905699,-0.01212623,-0.01545745,-0.07281743,0.16404771,0.01735780,0.2 1484258,0.02082834,-0.02049442,0.00534627,-0.16564215,-0.08703104,-0.0 5056706,0.65644267,-0.02542424,-0.03088991,-0.01277474,-0.09218386,-0. 11287511,-0.04330527,-0.11918072,0.60059884,0.00563857,-0.00629450,0.0 0691063,-0.04110495,-0.04379924,-0.08886872,0.20655549,-0.03006692,0.2 2077236,-0.01725848,-0.00172171,-0.00521336,-0.06696277,0.00448447,-0. 02789792,-0.34342266,0.20316953,-0.10882712,0.64000829,0.02790194,-0.0 0047547,0.00947182,0.03591854,0.01022066,0.01320083,0.14720283,-0.1928 7153,0.05439067,-0.11047147,0.62359530,-0.00404944,-0.00029841,-0.0050 9718,-0.02902795,0.00122807,-0.00575057,-0.11075960,0.07856789,-0.1020 3323,0.20143696,-0.03149684,0.21941091,-0.06756040,-0.00155820,-0.0282 7917,-0.01766713,0.00231463,-0.00523954,0.01462114,0.02706997,0.004690 41,-0.07131983,0.02917561,-0.00086163,0.64336382,-0.03287482,0.0115949 7,-0.01173551,-0.02733400,0.00045976,-0.00906550,0.06465770,-0.0488508 6,0.02527946,-0.03217342,-0.26490515,-0.01785288,0.09790309,0.61527663 ,-0.03108816,0.00027175,-0.00652501,-0.00568928,0.00069653,-0.00562058 ,0.00460221,0.00962254,0.00849139,-0.00249912,0.00613198,-0.06818393,0 .20829842,0.05193812,0.22437592,-0.16272176,0.09062551,-0.04459014,0.0 2154380,0.01928421,0.00671363,-0.03088531,0.00247569,-0.01295902,0.013 13484,-0.06578315,0.00053224,-0.34889374,-0.13775031,-0.12052421,0.660 05305,0.09520717,-0.12093551,0.04224908,0.02419321,-0.03259640,0.01034 106,-0.00131048,-0.00655229,-0.00059631,-0.02826285,-0.04508376,-0.012 90486,-0.19374337,-0.17930191,-0.08147741,0.10566230,0.59228406,-0.034 83573,0.04258891,-0.08374377,0.00720252,0.00385101,0.00790273,-0.01306 252,0.00076415,-0.00586564,0.00260979,-0.02858043,0.00621152,-0.121543 52,-0.05730755,-0.11013342,0.21389409,0.04896007,0.22548895,-0.2918559 9,-0.11839703,-0.06163029,0.03901449,-0.07925185,0.01103291,-0.0181450 9,-0.00047126,-0.01135551,0.00960708,-0.02143879,0.00276212,0.01123346 ,0.02617593,0.00448614,-0.07741818,-0.00021901,-0.03641177,0.49653718, -0.18374755,-0.16732011,-0.03843863,-0.03096257,-0.03497503,-0.0083086 4,0.00090461,-0.00301284,-0.00029857,-0.00044553,0.00006023,-0.0002964 9,0.00215149,-0.00047637,0.00070106,0.00294885,0.00920935,-0.00100677, 0.18446495,0.48348652,-0.10814659,-0.06059133,-0.08350383,-0.01804952, 0.01154508,0.00202834,0.00530059,0.00033632,0.00582766,-0.00278205,0.0 0620573,-0.00075252,-0.00466975,-0.00503623,-0.00019065,-0.01410885,-0 .00356993,0.00383651,0.22035765,-0.03579118,0.22393480,0.04075765,0.07 723717,0.01582771,-0.28682135,0.12364842,-0.05375739,-0.07741893,0.003 77125,-0.03626364,0.01077942,-0.02657767,0.00290095,0.00995386,0.02108 153,0.00403557,-0.01814416,0.00138836,-0.01130005,-0.06042109,0.005417 47,0.02422557,0.49030814,0.03077910,-0.03638517,0.00584545,0.19164846, -0.17791088,0.03382505,-0.00072127,0.00888913,0.00189363,-0.00205267,- 0.00027814,-0.00077903,0.00045753,0.00006265,0.00030125,-0.00097642,-0 .00298171,-0.00004683,-0.00603124,-0.00910312,0.00616525,-0.19741126,0 .48455072,-0.01640264,-0.01351904,0.00170018,-0.09592664,0.05668974,-0 .07781790,-0.01414888,0.00409910,0.00415548,-0.00471538,0.00509283,0.0 0006717,-0.00285341,-0.00610279,-0.00110202,0.00523359,-0.00094645,0.0 0579792,0.02378286,-0.00648325,-0.01019912,0.20956248,0.04781243,0.228 94587,-0.00193749,-0.00040434,-0.00179864,-0.00558342,-0.02604457,-0.0 0609033,-0.03480642,0.00089888,0.00282280,-0.00491221,0.02772442,-0.00 364323,-0.00085993,0.00112025,-0.00363793,0.00015546,-0.00008157,0.000 09871,0.00001581,-0.00061371,0.00013808,-0.00142176,-0.00062451,-0.000 19109,0.05094096,-0.00105076,0.00041143,-0.00070018,-0.01338802,-0.023 20919,-0.00675664,0.00095703,-0.21858292,-0.00557979,0.01471554,-0.029 68400,0.00496123,0.00145874,-0.00062101,0.00025913,0.00012828,0.000544 57,0.00014634,0.00003018,-0.00018327,0.00020999,-0.00065192,-0.0006328 4,0.00009423,-0.00301823,0.27146240,-0.00141816,-0.00110870,0.00130463 ,-0.00638023,-0.01105200,0.00364129,0.00316649,-0.00547507,-0.04039903 ,-0.00409101,0.00979957,0.00488413,-0.00337609,0.00058860,0.00657987,- 0.00028187,0.00014711,-0.00013332,0.00023652,-0.00012557,-0.00019773,0 .00002287,-0.00057991,-0.00080653,0.01148366,0.00731139,0.02752617,0.0 0032598,0.00049221,0.00018676,-0.00042876,0.00059052,-0.00348528,-0.03 567424,-0.00259136,-0.01692353,-0.16015584,-0.06865650,-0.05029953,-0. 00177345,-0.01062213,-0.00376625,0.00031360,0.00040598,-0.00072266,-0. 00035148,0.00017304,0.00029033,-0.00039590,-0.00014472,0.00014451,-0.0 0059054,0.00068137,0.00070550,0.19801229,0.00013485,0.00023003,0.00011 180,0.00133920,-0.00125658,0.00009135,0.01047368,0.00712772,0.00441217 ,-0.06852829,-0.07137491,-0.02886382,-0.02369650,-0.02818164,-0.010699 97,0.00047664,-0.00309648,0.00007712,-0.00009648,0.00016553,0.00006312 ,0.00034670,0.00009088,0.00028780,0.00079141,0.00051420,0.00040491,0.0 7948066,0.09666783,0.00005506,-0.00018750,0.00011407,-0.00368790,0.000 39807,0.00661912,-0.01671839,-0.00100141,-0.00098361,-0.05008694,-0.02 893457,-0.06361301,-0.00418254,-0.00536626,0.00498376,-0.00060461,0.00 008531,0.00170803,0.00024785,0.00015574,-0.00032012,0.00020173,-0.0002 5397,-0.00048486,0.00073062,0.00033637,-0.00197180,0.07375222,0.034563 38,0.05427944,-0.00045737,-0.00039409,-0.00351917,0.00031620,-0.000504 12,0.00015544,0.00029888,-0.00041610,-0.00075060,-0.00122852,0.0103848 8,-0.00298387,-0.15790036,0.07287458,-0.04560924,-0.03577392,0.0042845 3,-0.01678121,-0.00039859,0.00014376,0.00014845,-0.00035308,-0.0001815 9,0.00027892,0.00001019,0.00007040,0.00017434,0.00067662,-0.00029618,0 .00032738,0.19538526,-0.00112875,-0.00117552,-0.00050138,-0.00013953,0 .00023553,-0.00010767,-0.00049373,-0.00305605,-0.00035010,0.02346403,- 0.02956715,0.00870653,0.07273401,-0.07709038,0.02889110,-0.00877289,0. 00738457,-0.00364540,-0.00035085,0.00009449,-0.00025548,0.00009013,0.0 0017841,-0.00003796,0.00039516,-0.00025014,0.00015606,0.00025451,-0.00 068288,0.00009379,-0.08526497,0.10332914,-0.00377192,-0.00080409,0.006 56597,0.00004942,0.00019383,0.00011865,-0.00063658,-0.00036027,0.00168 244,-0.00270590,0.00337511,0.00582485,-0.04540367,0.02895804,-0.060153 92,-0.01726799,0.00176950,-0.00113953,0.00018593,0.00028496,-0.0004853 0,0.00025152,-0.00012994,-0.00033185,0.00018995,0.00002527,-0.00034679 ,0.00034199,-0.00013998,-0.00000034,0.06828982,-0.03284680,0.05024474, -0.00495078,0.02605843,-0.00444184,-0.00191204,0.00054673,-0.00175940, 0.00015494,0.00008206,0.00010155,-0.00089801,-0.00089631,-0.00370510,- 0.00559347,-0.02783341,-0.00539419,-0.03488579,-0.00400793,0.00268035, -0.00140098,0.00064662,-0.00015450,0.00002493,0.00060107,0.00017106,-0 .00013436,0.00002620,0.00033197,0.00000252,-0.00040977,0.00016553,-0.0 0061444,-0.00081503,0.00067848,0.05108211,0.01343994,-0.02481019,0.005 16313,0.00116845,0.00027995,0.00066813,-0.00010422,0.00056012,-0.00010 640,-0.00125007,-0.00051004,-0.00062431,-0.01481869,-0.02800720,-0.006 87150,-0.00408649,-0.21852654,-0.00509879,0.00066071,-0.00068320,-0.00 008324,-0.00004703,-0.00018695,-0.00021180,-0.00004761,-0.00023848,-0. 00000806,-0.00008454,-0.00023185,-0.00002151,-0.00070366,0.00057405,-0 .00019646,0.00585892,0.27133670,-0.00541519,0.00946842,0.00460986,-0.0 0133432,0.00107075,0.00141049,-0.00029127,-0.00010139,-0.00014841,-0.0 0346853,-0.00095840,0.00650746,-0.00514374,-0.01170738,0.00388868,0.00 301722,-0.00520911,-0.04037653,0.00007104,0.00058701,-0.00077721,0.000 23607,0.00012268,-0.00020281,0.00033014,0.00003622,-0.00079928,0.00016 724,-0.00015205,-0.00035733,0.00065875,-0.00026450,-0.00200765,0.01174 669,0.00705661,0.02751098,-0.03677287,-0.00360030,-0.02221099,-0.00474 227,0.00354962,-0.00004499,0.00150210,0.00029433,0.00092142,-0.0007600 4,0.00160745,-0.00032751,-0.00123173,-0.00174971,-0.00040635,0.0016287 9,-0.00171512,-0.00200144,-0.10945113,0.03991363,-0.08490287,0.0041340 9,0.00034606,-0.00229135,0.00000078,-0.00003852,0.00004235,0.00002063, -0.00001039,-0.00002635,-0.00023249,0.00000892,0.00017430,0.00008695,- 0.00010279,-0.00000140,0.14433836,-0.00533757,0.00976662,-0.00575756,0 .00195544,-0.00316161,-0.00044033,-0.00099992,-0.00006842,-0.00026965, 0.00064914,-0.00092745,0.00025853,0.00028611,0.00154546,0.00023849,-0. 00313154,-0.00047523,0.00070897,0.03526582,-0.05210603,0.04272429,-0.0 0352628,-0.00207686,0.00091199,0.00005700,0.00003874,-0.00002349,-0.00 006050,-0.00003396,-0.00003789,0.00011311,-0.00006120,-0.00017549,0.00 002306,0.00000576,-0.00000284,-0.04324971,0.06186909,-0.00424694,0.007 85599,-0.00142747,0.00570750,-0.00668715,-0.00030233,-0.00228411,0.000 02300,-0.00132925,0.00105662,-0.00262699,0.00052511,0.00164952,0.00265 536,0.00063719,-0.00482145,0.00051974,0.00261695,-0.10146226,0.0438681 6,-0.11125186,-0.00771891,-0.00110811,0.00295675,0.00002603,-0.0001048 1,-0.00002499,-0.00009174,-0.00005351,0.00000602,0.00006126,0.00009833 ,-0.00045274,0.00001653,0.00016895,0.00001967,0.10764425,-0.04339967,0 .13153335,-0.00483128,-0.00351802,-0.00025057,-0.03660615,0.00566184,- 0.02183263,0.00170832,0.00179747,-0.00190912,-0.00120839,0.00181612,-0 .00030324,-0.00079638,-0.00158804,-0.00042765,0.00151323,-0.00037414,0 .00090642,0.00418744,-0.00030799,-0.00232677,-0.11053330,-0.03376777,- 0.08775676,0.00008821,0.00010151,0.00000470,-0.00023450,-0.00001663,0. 00017647,0.00002182,0.00001099,-0.00002517,0.00000045,0.00003644,0.000 04500,0.00026214,0.00025999,0.00082455,0.14558259,-0.00227320,-0.00348 382,0.00024918,0.00632619,0.00967323,0.00677916,0.00338014,-0.00047426 ,-0.00086065,-0.00033776,0.00169188,-0.00016929,-0.00071539,-0.0010268 7,-0.00034636,0.00110890,-0.00009965,0.00032914,0.00388026,-0.00212800 ,-0.00117760,-0.02813507,-0.04614191,-0.03747415,-0.00002516,0.0000144 9,0.00000252,-0.00011382,-0.00006502,0.00019589,0.00006490,-0.00004048 ,0.00003551,-0.00005793,0.00003120,0.00002614,-0.00031953,-0.00041318, 0.00009145,0.03533257,0.05578077,0.00568691,0.00640450,0.00011084,-0.0 0401302,-0.00712182,-0.00149987,-0.00463653,-0.00062644,0.00253503,0.0 0158948,-0.00261793,0.00046772,0.00105713,0.00251688,0.00066064,-0.002 22085,0.00008672,-0.00130991,-0.00748274,0.00092697,0.00295563,-0.1040 2553,-0.03835504,-0.11613306,0.00001242,-0.00016955,0.00000976,0.00005 304,-0.00007624,-0.00044685,-0.00008718,0.00005221,0.00001143,0.000024 29,0.00010782,-0.00001718,0.00080587,-0.00011171,-0.00029346,0.1106461 6,0.03715528,0.13637351,-0.00124039,0.00084218,-0.00336245,-0.00608621 ,0.03023123,0.00333528,-0.00211395,0.00055061,0.00096649,0.00038025,-0 .00026299,0.00010988,0.00006186,0.00036093,0.00015802,-0.00023496,0.00 059323,-0.00006203,-0.00008469,-0.00069919,0.00027320,-0.03765007,0.01 213571,0.00559780,-0.00088791,-0.00011889,-0.00033748,0.00000772,-0.00 004477,-0.00015635,0.00000412,-0.00000549,-0.00001482,-0.00006468,0.00 009612,-0.00015072,0.00011320,-0.00000865,0.00000462,0.00217175,-0.013 33084,-0.00799664,0.04549626,0.00220188,-0.00058109,-0.00181260,0.0184 7110,-0.02593013,-0.00225212,-0.00017463,-0.00026120,0.00057212,-0.000 21740,-0.00058910,0.00000823,0.00009226,0.00013843,0.00008310,-0.00035 663,-0.00000170,0.00015232,0.00006053,0.00031894,0.00022732,0.01309850 ,-0.21127657,-0.04478866,0.00004586,0.00046876,-0.00004863,0.00014993, 0.00014579,-0.00002907,0.00006422,-0.00004967,-0.00001393,0.00007249,- 0.00007720,-0.00009158,-0.00015531,0.00013576,-0.00027763,-0.00325721, -0.01084532,-0.00971124,-0.02827897,0.25205235,-0.00176001,-0.00010969 ,0.00491323,-0.00376629,0.00309655,0.00494632,0.00165344,0.00081060,-0 .00197535,-0.00054747,0.00053406,-0.00022079,-0.00009689,-0.00065979,- 0.00021972,0.00039040,-0.00022173,-0.00012926,0.00047375,0.00078966,-0 .00050299,0.00787318,-0.04723665,-0.04959302,-0.00033717,0.00007437,0. 00030461,-0.00004283,0.00004535,0.00028390,-0.00003445,-0.00000197,0.0 0003367,-0.00003503,-0.00003488,0.00020129,-0.00031388,0.00028857,-0.0 0000593,-0.00514421,-0.01602065,-0.00170633,0.00147847,0.05667416,0.04 253005,-0.00687098,-0.03068274,0.00153196,-0.00128630,-0.00063028,-0.0 0338001,-0.00023866,-0.00058451,-0.00009937,0.00005449,-0.00036835,0.0 0013503,0.00038764,0.00024035,0.00012451,-0.00212040,-0.00057654,0.000 92419,-0.03810438,-0.01527621,0.00541533,-0.00007406,0.00068861,0.0003 1124,-0.00006726,-0.00008722,-0.00015481,0.00000319,0.00000550,-0.0000 1432,0.00000617,0.00005624,-0.00015292,-0.00088602,0.00016041,-0.00032 853,0.00243932,0.01355586,-0.00704049,0.00011591,0.00000847,0.00000968 ,-0.00003718,-0.00012605,0.00007133,0.04645210,-0.01851774,-0.02499199 ,0.00039543,-0.00208324,-0.00063181,0.00153228,0.00033661,-0.00000242, -0.00014338,-0.00008568,0.00011034,-0.00006594,0.00023445,-0.00056359, -0.00003032,0.00010665,-0.00017710,-0.00047959,-0.01637508,-0.21573195 ,0.03472716,-0.00008054,0.00036777,-0.00018037,-0.00007051,-0.00008120 ,0.00007701,-0.00006290,-0.00004941,0.00000917,-0.00014482,0.00014871, 0.00002339,-0.00000392,0.00046768,0.00006373,0.00332791,-0.01262247,0. 00918527,0.00017417,0.00013290,0.00028608,0.00011909,-0.00018183,-0.00 035466,0.03150282,0.25712075,-0.00493493,-0.00484406,0.00478932,-0.001 88828,-0.00019548,0.00501103,0.00041431,0.00022256,-0.00012500,-0.0000 9132,0.00068045,-0.00018413,-0.00054217,-0.00054527,-0.00025405,0.0016 4863,-0.00072980,-0.00205318,0.00766514,0.03713957,-0.04468372,0.00045 515,-0.00074515,-0.00056020,-0.00003892,0.00001849,0.00020790,-0.00003 828,-0.00000246,0.00003435,-0.00005243,-0.00005264,0.00028251,-0.00034 001,-0.00005904,0.00030392,-0.00469466,0.01545241,-0.00019633,-0.00030 830,-0.00027497,-0.00000607,0.00008423,0.00034377,-0.00002138,0.002463 86,-0.04381340,0.03650792,-0.05669308,-0.02886977,-0.00146016,-0.05652 347,0.02983071,0.00033900,0.01413869,0.00111217,0.00896115,-0.00584926 ,0.01381418,-0.00196679,-0.00604605,-0.01358303,-0.00277733,0.01406637 ,-0.00186134,0.00885300,0.04300425,-0.00897574,-0.02823730,0.04330086, 0.00979310,-0.02775533,-0.00014047,-0.00027989,0.00007142,-0.00019652, -0.00021525,-0.00024603,-0.00019757,0.00023564,-0.00023486,-0.00013093 ,0.00028002,0.00008725,0.00062436,0.00375998,0.01139974,0.00052639,-0. 00446188,0.01132367,0.00061227,-0.00283177,0.00028405,0.00069794,0.002 74000,0.00041766,0.50442444,0.01778854,0.00078489,-0.00279694,-0.01986 066,0.00256406,0.00232624,0.00334033,0.00041852,0.00143572,-0.00150529 ,0.00002881,-0.00045591,0.00123361,-0.00063513,0.00035339,-0.00269008, 0.00048999,-0.00099335,-0.00764267,-0.01080853,0.00420177,0.01039196,- 0.01019300,-0.00543564,-0.00031888,0.00016606,0.00005577,0.00028199,0. 00016213,0.00012157,-0.00027842,0.00018532,-0.00013653,0.00033286,0.00 017295,-0.00007435,0.00153849,-0.00021880,-0.01009225,-0.00210030,-0.0 0147912,0.01126068,-0.00254039,-0.00387377,0.00190292,0.00245794,-0.00 371209,-0.00222940,-0.01323138,0.05242674,0.05161060,0.03499635,0.0107 8000,0.04991094,-0.03629246,0.00879894,-0.01461591,-0.00081350,-0.0094 3296,0.00599080,-0.01430339,0.00164476,0.00629908,0.01406400,0.0025162 4,-0.01477645,0.00163898,-0.00943515,-0.06113898,0.01003977,0.01831356 ,-0.06076436,-0.01076003,0.01739989,-0.00015779,0.00019896,0.00047016, 0.00004394,0.00023189,0.00050194,0.00002355,-0.00025153,0.00048018,-0. 00014180,-0.00021410,0.00045408,0.00904627,-0.01135985,-0.02418591,0.0 0912853,0.01257029,-0.02282711,0.00013994,0.00186326,0.00169933,0.0002 5734,-0.00218744,0.00145313,0.32879443,-0.01574563,0.49214930,-0.00028 273,-0.00089464,0.00031626,-0.00025876,0.00088694,0.00036260,0.0003754 2,-0.00008670,0.00013797,-0.00070979,0.00048516,-0.00027847,-0.0007214 5,-0.00045164,-0.00030656,0.00037921,0.00007165,0.00014062,-0.00294158 ,0.00234684,0.00315862,-0.00299344,-0.00245451,0.00298570,0.00002773,0 .00047016,-0.00000360,0.00042539,0.00029953,0.00018566,0.00042207,-0.0 0031790,0.00016801,0.00001922,-0.00047011,-0.00003182,-0.00209754,0.00 053292,-0.00033434,-0.00210090,-0.00048752,-0.00036677,-0.00033189,0.0 0111496,-0.00002611,-0.00035546,-0.00110387,-0.00009783,-0.42061722,0. 00806382,-0.16764523,0.44542469,-0.00086929,0.00052511,0.00039698,0.00 109642,0.00030277,-0.00032740,-0.00031385,-0.00007679,0.00003870,0.000 33287,0.00023480,0.00004131,-0.00027976,0.00032871,-0.00000788,0.00022 255,-0.00007248,-0.00009700,0.00166370,0.00142630,0.00126355,-0.002050 34,0.00141198,-0.00118738,0.00006296,-0.00004101,0.00001409,-0.0001104 9,-0.00006831,-0.00005402,0.00009844,-0.00006656,0.00004863,-0.0000645 2,-0.00002746,-0.00001266,-0.00012620,-0.00064387,0.00008296,0.0002684 8,-0.00056915,-0.00014385,0.00035854,0.00012614,0.00035958,-0.00034422 ,0.00017929,-0.00033400,0.00714840,-0.01302728,0.00289553,-0.00809394, 0.00727556,-0.00398975,-0.00381162,-0.00099612,-0.00386927,0.00395298, -0.00078578,0.00151032,0.00005783,0.00094384,-0.00066321,0.00147605,-0 .00017923,-0.00070470,-0.00143498,-0.00026763,0.00152448,-0.00014256,0 .00093422,0.00813174,-0.00261805,-0.00090990,0.00805983,0.00262482,-0. 00082765,0.00001233,0.00008068,-0.00005260,0.00007639,0.00002953,-0.00 002481,0.00008214,-0.00003336,-0.00002370,0.00000726,-0.00007953,-0.00 005825,-0.00203311,0.00104550,0.00057212,-0.00203833,-0.00108213,0.000 50296,-0.00011365,0.00018472,-0.00024118,-0.00013770,-0.00015818,-0.00 027230,-0.13726114,0.00266055,-0.06731648,0.16054512,-0.00346964,0.082 82611,0.00425713,0.00367427,0.00041960,0.00421817,-0.00375651,0.000194 93,-0.00172556,-0.00028344,-0.00060716,0.00072275,-0.00157871,0.000332 53,0.00074348,0.00154874,0.00042489,-0.00171260,0.00034643,-0.00059293 ,-0.00302709,0.00191567,0.00407219,-0.00303231,-0.00208219,0.00397520, 0.00010240,-0.00000616,-0.00019758,0.00001301,-0.00003324,-0.00011925, 0.00001474,0.00003884,-0.00011577,0.00010014,0.00001444,-0.00019484,0. 00013683,-0.00014267,-0.00039113,0.00013209,0.00015510,-0.00038024,-0. 00011553,0.00002636,-0.00012048,-0.00011611,-0.00001350,-0.00012209,-0 .07499704,0.00473851,-0.14200103,-0.01366803,0.00100031,-0.02914148,0. 08795389,-0.00123817,0.00019148,0.00021572,0.00104918,0.00032627,-0.00 009863,-0.00042921,-0.00002050,0.00034296,0.00023606,0.00032334,0.0000 3558,-0.00029905,0.00025218,-0.00005481,0.00050844,-0.00001257,-0.0003 2226,-0.00192950,0.00176795,-0.00116215,0.00201016,0.00161642,0.001377 11,0.00015360,-0.00009722,-0.00013546,-0.00006329,-0.00006221,-0.00007 343,0.00008522,-0.00008935,0.00008960,-0.00016010,-0.00012995,0.000142 58,0.00048178,-0.00055338,-0.00019877,-0.00053010,-0.00055869,0.000136 31,0.00000200,0.00028175,0.00006482,0.00000045,0.00021873,-0.00003223, 0.00559638,-0.01344437,0.01342867,0.00008822,0.00277854,0.00071715,-0. 00556213,0.00720731,0.00191366,0.00128129,-0.00177502,0.00196723,-0.00 118972,-0.00185658,-0.00082689,0.00002132,-0.00015674,0.00090492,-0.00 083852,0.00047199,0.00090150,0.00081152,0.00051818,-0.00079744,0.00000 016,-0.00017626,0.00004995,-0.00112777,-0.00312382,0.00017939,0.001406 30,-0.00296654,0.00005070,-0.00044169,-0.00019686,-0.00039217,-0.00033 051,-0.00032730,-0.00038224,0.00035094,-0.00030199,0.00004844,0.000444 94,-0.00016221,0.00062005,-0.00005043,0.00060302,0.00059048,-0.0000286 7,0.00061226,0.00004657,-0.00108435,-0.00029607,0.00006407,0.00111455, -0.00023333,-0.17059504,0.01364161,-0.42346460,0.00109245,0.00049235,- 0.01382269,0.16456400,-0.01447288,0.44665459||0.00000765,-0.00000418,0 .00001955,0.00002565,-0.00003375,0.00001164,-0.00000009,-0.00000820,-0 .00001007,0.00000061,-0.00000369,-0.00000392,0.00000440,0.00000494,-0. 00000948,-0.00001100,0.00000690,0.00000209,0.00000547,0.00002573,-0.00 000387,-0.00003691,0.00000521,-0.00000375,0.00000110,0.00000023,-0.000 00088,-0.00000315,0.00000002,0.00000568,-0.00000210,-0.00000017,0.0000 0313,0.00000074,0.00000070,-0.00000247,-0.00000972,-0.00000507,0.00000 119,-0.00000225,0.00001134,-0.00000524,0.00000132,0.00000005,0.0000020 2,0.00000496,0.00000055,0.00000182,0.00001376,0.00001217,0.00000318,0. 00000296,-0.00000866,-0.00000740,-0.00000340,-0.00000413,-0.00000321|| |@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:12:36 2017.