Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9232. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.67183 0.0774 0. C -1.66891 -1.33977 0.00004 C -2.90744 -2.01979 0.00016 C -4.11909 -1.33549 0.0002 C -4.12193 0.06334 0.00017 C -2.91304 0.75251 0.00009 C -0.49324 0.93465 -0.00007 C -0.48693 -2.19292 0.00001 H -2.90898 -3.11007 0.00019 H -5.05856 -1.8853 0.00026 H -5.06361 0.60935 0.0002 H -2.91883 1.84277 0.00006 H -0.25434 1.46029 -0.91111 H -0.24946 -2.72013 -0.91082 H -0.25486 1.4611 0.91063 H -0.24998 -2.72085 0.91055 S 1.33748 -0.6327 0.00105 O 1.9809 -0.63333 1.26897 O 1.98233 -0.6334 -1.26615 Add virtual bond connecting atoms S17 and C7 Dist= 4.55D+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) 1.4172 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4129 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4574 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4129 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4577 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3915 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) 1.3915 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) 1.0786 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0786 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.41 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0789 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0789 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.4006 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4218 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4218 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6599 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.9125 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4276 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6516 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9393 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4091 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7743 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8504 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3753 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5725 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2059 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2216 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5704 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2225 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2071 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7713 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8467 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3821 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.7633 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 117.7614 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 103.4017 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 115.237 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 98.5739 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 98.578 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.6771 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 117.6751 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 103.6416 calculate D2E/DX2 analytically ! ! A28 A(14,8,16) 115.1549 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 98.6672 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 98.6711 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 81.1049 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 110.1488 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 110.1467 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 110.1215 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 110.1192 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 126.1235 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9976 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9976 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0018 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9997 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0017 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.3467 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -107.4074 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0283 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.6555 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 72.5904 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9695 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0019 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9996 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9998 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0018 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.5733 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 107.634 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0284 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.429 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -72.3637 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9693 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0019 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.998 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0005 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0018 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.998 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0302 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -108.2384 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 108.2965 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.3152 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 130.4162 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) -13.0489 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,8) 121.375 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,18) 13.1063 calculate D2E/DX2 analytically ! ! D45 D(15,7,17,19) -130.3587 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0302 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 108.2687 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -108.327 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.3348 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -130.3663 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) 13.038 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) -121.3945 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -13.0956 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) 130.3087 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671827 0.077399 0.000000 2 6 0 -1.668914 -1.339770 0.000036 3 6 0 -2.907438 -2.019793 0.000158 4 6 0 -4.119091 -1.335492 0.000203 5 6 0 -4.121928 0.063342 0.000167 6 6 0 -2.913038 0.752505 0.000086 7 6 0 -0.493237 0.934645 -0.000073 8 6 0 -0.486926 -2.192922 0.000008 9 1 0 -2.908979 -3.110074 0.000192 10 1 0 -5.058559 -1.885304 0.000264 11 1 0 -5.063608 0.609353 0.000200 12 1 0 -2.918832 1.842770 0.000064 13 1 0 -0.254343 1.460285 -0.911108 14 1 0 -0.249464 -2.720131 -0.910818 15 1 0 -0.254861 1.461097 0.910630 16 1 0 -0.249981 -2.720852 0.910554 17 16 0 1.337481 -0.632700 0.001046 18 8 0 1.980900 -0.633333 1.268967 19 8 0 1.982329 -0.633399 -1.266149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417172 0.000000 3 C 2.434122 1.412931 0.000000 4 C 2.825838 2.450181 1.391535 0.000000 5 C 2.450141 2.825951 2.411314 1.398837 0.000000 6 C 1.412931 2.434227 2.772304 2.411285 1.391532 7 C 1.457376 2.560309 3.815373 4.277890 3.731832 8 C 2.560927 1.457726 2.426696 3.731998 4.278314 9 H 3.419142 2.161420 1.090282 2.147909 3.397325 10 H 3.914353 3.433264 2.155321 1.088528 2.162059 11 H 3.433242 3.914464 3.400217 2.162067 1.088526 12 H 2.161378 3.419189 3.862580 3.397348 2.147977 13 H 2.179851 3.266727 4.469929 4.856247 4.211898 14 H 3.267856 2.179424 2.895717 4.209655 4.855264 15 H 2.179830 3.267045 4.470092 4.856136 4.211516 16 H 3.268174 2.179404 2.895234 4.209272 4.855153 17 S 3.091953 3.088424 4.465799 5.501645 5.503601 18 O 3.931645 3.928152 5.237174 6.269982 6.272138 19 O 3.932076 3.928582 5.237885 6.270878 6.273034 6 7 8 9 10 6 C 0.000000 7 C 2.426646 0.000000 8 C 3.815961 3.127573 0.000000 9 H 3.862581 4.711217 2.589886 0.000000 10 H 3.400191 5.366030 4.581971 2.474016 0.000000 11 H 2.155329 4.581933 5.366448 4.298437 2.494662 12 H 1.090280 2.590020 4.711791 4.952854 4.298484 13 H 2.898256 1.078588 3.772287 5.363370 5.924868 14 H 4.470299 3.774423 1.078861 2.838136 4.965320 15 H 2.897775 1.078589 3.772922 5.363660 5.924752 16 H 4.470462 3.775059 1.078864 2.837344 4.964795 17 S 4.470538 2.410000 2.400574 4.916280 6.517541 18 O 5.242255 3.192236 3.183197 5.626273 7.261613 19 O 5.242967 3.192199 3.183157 5.626938 7.262587 11 12 13 14 15 11 H 0.000000 12 H 2.474143 0.000000 13 H 4.968259 2.841836 0.000000 14 H 5.923799 5.364261 4.180419 0.000000 15 H 4.967736 2.841047 1.821738 4.560742 0.000000 16 H 5.923683 5.364551 4.560743 1.821372 4.181952 17 S 6.520478 4.923835 2.783256 2.776195 2.783322 18 O 7.264925 5.634587 3.759292 3.752427 3.084424 19 O 7.265900 5.635254 3.084197 3.075973 3.759029 16 17 18 19 16 H 0.000000 17 S 2.776260 0.000000 18 O 3.076203 1.421834 0.000000 19 O 3.752160 1.421834 2.535116 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 -0.829242 0.710131 -0.000486 2 6 0 -0.826329 -0.707038 -0.000450 3 6 0 -2.064853 -1.387061 -0.000328 4 6 0 -3.276506 -0.702760 -0.000283 5 6 0 -3.279343 0.696074 -0.000319 6 6 0 -2.070453 1.385237 -0.000400 7 6 0 0.349348 1.567377 -0.000559 8 6 0 0.355659 -1.560190 -0.000478 9 1 0 -2.066394 -2.477342 -0.000294 10 1 0 -4.215974 -1.252572 -0.000222 11 1 0 -4.221023 1.242085 -0.000286 12 1 0 -2.076247 2.475502 -0.000422 13 1 0 0.588242 2.093017 -0.911594 14 1 0 0.593121 -2.087399 -0.911304 15 1 0 0.587724 2.093829 0.910144 16 1 0 0.592604 -2.088120 0.910068 17 16 0 2.180066 0.000032 0.000560 18 8 0 2.823485 -0.000601 1.268481 19 8 0 2.824914 -0.000667 -1.266635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3348115 0.5697109 0.5084044 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 329.2978595521 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) = 0.447704858641E-01 A.U. after 22 cycles NFock= 21 Conv=0.82D-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=4.71D-03 Max=8.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=2.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.90D-04 Max=4.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=1.08D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.84D-06 Max=3.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.30D-07 Max=9.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.49D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.62D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.39D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.23D-09 Max=3.05D-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 -- -1.19607 -1.10828 -1.10327 -0.99723 -0.98883 Alpha occ. eigenvalues -- -0.88761 -0.85230 -0.77987 -0.74372 -0.73116 Alpha occ. eigenvalues -- -0.63009 -0.58325 -0.58191 -0.57838 -0.55804 Alpha occ. eigenvalues -- -0.55410 -0.54571 -0.54028 -0.52433 -0.52269 Alpha occ. eigenvalues -- -0.46977 -0.45964 -0.45834 -0.45336 -0.45030 Alpha occ. eigenvalues -- -0.38985 -0.35841 -0.34787 -0.31738 Alpha virt. eigenvalues -- -0.07775 0.00482 0.00505 0.00513 0.05294 Alpha virt. eigenvalues -- 0.08911 0.09626 0.13642 0.15042 0.16269 Alpha virt. eigenvalues -- 0.17585 0.17782 0.17815 0.18439 0.20219 Alpha virt. eigenvalues -- 0.20494 0.20652 0.21090 0.21817 0.21908 Alpha virt. eigenvalues -- 0.22105 0.22261 0.22827 0.26176 0.26564 Alpha virt. eigenvalues -- 0.26810 0.28445 0.30960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973473 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166858 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166655 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 4.480050 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.481644 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852228 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852216 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848328 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 0.832812 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832588 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832825 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832601 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.316533 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.711303 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 6.711315 Mulliken charges: 1 1 C 0.026527 2 C 0.026746 3 C -0.166858 4 C -0.143444 5 C -0.143513 6 C -0.166655 7 C -0.480050 8 C -0.481644 9 H 0.151641 10 H 0.147772 11 H 0.147784 12 H 0.151672 13 H 0.167188 14 H 0.167412 15 H 0.167175 16 H 0.167399 17 S 1.683467 18 O -0.711303 19 O -0.711315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026527 2 C 0.026746 3 C -0.015217 4 C 0.004327 5 C 0.004271 6 C -0.014983 7 C -0.145687 8 C -0.146834 17 S 1.683467 18 O -0.711303 19 O -0.711315 APT charges: 1 1 C 0.026527 2 C 0.026746 3 C -0.166858 4 C -0.143444 5 C -0.143513 6 C -0.166655 7 C -0.480050 8 C -0.481644 9 H 0.151641 10 H 0.147772 11 H 0.147784 12 H 0.151672 13 H 0.167188 14 H 0.167412 15 H 0.167175 16 H 0.167399 17 S 1.683467 18 O -0.711303 19 O -0.711315 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026527 2 C 0.026746 3 C -0.015217 4 C 0.004327 5 C 0.004271 6 C -0.014983 7 C -0.145687 8 C -0.146834 17 S 1.683467 18 O -0.711303 19 O -0.711315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0431 Y= -0.0004 Z= -0.0015 Tot= 3.0431 N-N= 3.292978595521D+02 E-N=-5.869552197406D+02 KE=-3.412682612492D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.420 -0.507 130.043 0.009 -0.002 44.705 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 -0.000002481 -0.000138652 -0.000002664 2 6 -0.000001481 0.000137122 -0.000002350 3 6 -0.000045491 0.000052599 0.000004683 4 6 0.000035182 -0.000018503 0.000000162 5 6 0.000036543 0.000019088 0.000000092 6 6 -0.000045518 -0.000054083 0.000004920 7 6 0.051999422 -0.044490387 0.000030040 8 6 0.052086693 0.044517172 0.000028464 9 1 -0.000012418 -0.000017745 -0.000000017 10 1 0.000020820 0.000004603 -0.000000352 11 1 0.000020532 -0.000004352 -0.000000369 12 1 -0.000012719 0.000018338 -0.000000045 13 1 0.000019234 0.000029644 0.000008040 14 1 0.000019657 -0.000028265 0.000008063 15 1 0.000013080 0.000037798 -0.000009834 16 1 0.000013404 -0.000036014 -0.000010461 17 16 -0.104209926 -0.000029774 -0.000056420 18 8 0.000032702 0.000000679 -0.000037247 19 8 0.000032765 0.000000732 0.000035295 ------------------------------------------------------------------- Cartesian Forces: Max 0.104209926 RMS 0.018842801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065140406 RMS 0.009003964 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 --- -0.03794 -0.00457 -0.00382 0.00416 0.00926 Eigenvalues --- 0.01053 0.01144 0.01239 0.01745 0.02189 Eigenvalues --- 0.02209 0.02644 0.02693 0.02784 0.02949 Eigenvalues --- 0.03344 0.03401 0.03550 0.04167 0.04479 Eigenvalues --- 0.05014 0.05106 0.05174 0.06143 0.08692 Eigenvalues --- 0.10906 0.10940 0.11278 0.11283 0.13130 Eigenvalues --- 0.15039 0.15297 0.16492 0.23046 0.25714 Eigenvalues --- 0.25782 0.26212 0.26507 0.27093 0.27172 Eigenvalues --- 0.27772 0.28123 0.39345 0.40291 0.47356 Eigenvalues --- 0.50054 0.51318 0.52615 0.53463 0.54340 Eigenvalues --- 0.68225 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A29 A30 1 0.65429 0.64097 -0.18499 -0.09642 -0.09630 A23 A24 D12 D9 D10 1 -0.09586 -0.09574 -0.07803 -0.07800 0.07768 RFO step: Lambda0=7.178719549D-02 Lambda=-1.44231182D-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)= 0.03617153 RMS(Int)= 0.00560141 Iteration 2 RMS(Cart)= 0.00787807 RMS(Int)= 0.00083154 Iteration 3 RMS(Cart)= 0.00002219 RMS(Int)= 0.00083141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67807 -0.00606 0.00000 0.00165 0.00152 2.67959 R2 2.67005 -0.00036 0.00000 0.00213 0.00209 2.67215 R3 2.75404 -0.00304 0.00000 -0.01757 -0.01784 2.73620 R4 2.67005 -0.00035 0.00000 0.00225 0.00224 2.67230 R5 2.75470 -0.00303 0.00000 -0.00738 -0.00721 2.74749 R6 2.62962 0.00030 0.00000 -0.00093 -0.00089 2.62873 R7 2.06033 0.00002 0.00000 0.00040 0.00040 2.06074 R8 2.64342 0.00072 0.00000 0.00022 0.00026 2.64368 R9 2.05702 -0.00002 0.00000 -0.00001 -0.00001 2.05701 R10 2.62961 0.00030 0.00000 -0.00107 -0.00106 2.62855 R11 2.05702 -0.00002 0.00000 -0.00002 -0.00002 2.05700 R12 2.06033 0.00002 0.00000 0.00036 0.00036 2.06069 R13 2.03824 0.00001 0.00000 -0.00797 -0.00797 2.03027 R14 2.03824 0.00001 0.00000 -0.00740 -0.00740 2.03084 R15 4.55424 -0.06504 0.00000 0.25885 0.25869 4.81293 R16 2.03875 0.00001 0.00000 -0.00042 -0.00042 2.03833 R17 2.03876 0.00001 0.00000 0.00015 0.00015 2.03891 R18 4.53643 -0.06514 0.00000 -0.01915 -0.01886 4.51756 R19 2.68688 -0.00002 0.00000 -0.00194 -0.00194 2.68494 R20 2.68688 -0.00002 0.00000 -0.00151 -0.00151 2.68537 A1 2.07101 0.00144 0.00000 -0.00051 -0.00035 2.07066 A2 2.19759 -0.00655 0.00000 0.00224 0.00167 2.19925 A3 2.01459 0.00512 0.00000 -0.00173 -0.00133 2.01326 A4 2.07086 0.00143 0.00000 -0.00297 -0.00302 2.06784 A5 2.19806 -0.00654 0.00000 0.01049 0.01040 2.20845 A6 2.01427 0.00511 0.00000 -0.00752 -0.00739 2.00688 A7 2.12536 -0.00128 0.00000 0.00298 0.00295 2.12831 A8 2.07433 0.00065 0.00000 -0.00131 -0.00130 2.07303 A9 2.08349 0.00063 0.00000 -0.00166 -0.00165 2.08184 A10 2.08693 -0.00015 0.00000 -0.00052 -0.00049 2.08644 A11 2.09799 0.00007 0.00000 0.00017 0.00016 2.09814 A12 2.09826 0.00008 0.00000 0.00035 0.00034 2.09860 A13 2.08690 -0.00015 0.00000 -0.00107 -0.00108 2.08582 A14 2.09828 0.00008 0.00000 0.00057 0.00058 2.09886 A15 2.09801 0.00007 0.00000 0.00050 0.00050 2.09851 A16 2.12531 -0.00128 0.00000 0.00208 0.00198 2.12729 A17 2.07427 0.00065 0.00000 -0.00220 -0.00215 2.07211 A18 2.08361 0.00063 0.00000 0.00012 0.00017 2.08378 A19 2.05536 0.00003 0.00000 0.03151 0.02794 2.08330 A20 2.05532 0.00002 0.00000 0.02557 0.02269 2.07801 A21 1.80470 -0.00010 0.00000 -0.01848 -0.01865 1.78605 A22 2.01127 -0.00003 0.00000 0.03184 0.02608 2.03735 A23 1.72044 0.00003 0.00000 -0.07403 -0.07345 1.64699 A24 1.72051 0.00004 0.00000 -0.05976 -0.05888 1.66163 A25 2.05385 0.00002 0.00000 0.00913 0.00956 2.06341 A26 2.05382 0.00002 0.00000 0.00323 0.00368 2.05750 A27 1.80889 -0.00007 0.00000 0.04654 0.04702 1.85590 A28 2.00983 -0.00003 0.00000 0.01511 0.01321 2.02304 A29 1.72207 0.00002 0.00000 -0.05433 -0.05417 1.66790 A30 1.72214 0.00003 0.00000 -0.04048 -0.04131 1.68083 A31 1.41555 0.01327 0.00000 -0.04081 -0.04104 1.37451 A32 1.92246 -0.00289 0.00000 0.00787 0.00756 1.93002 A33 1.92242 -0.00289 0.00000 -0.00304 -0.00339 1.91904 A34 1.92198 -0.00289 0.00000 0.00079 0.00068 1.92266 A35 1.92194 -0.00290 0.00000 -0.00998 -0.01000 1.91194 A36 2.20127 0.00225 0.00000 0.02076 0.02071 2.22198 D1 0.00000 0.00000 0.00000 0.00004 0.00026 0.00026 D2 -3.14155 0.00000 0.00000 0.00549 0.00578 -3.13577 D3 3.14155 0.00000 0.00000 -0.00542 -0.00495 3.13661 D4 0.00000 0.00000 0.00000 0.00003 0.00058 0.00058 D5 -0.00003 0.00000 0.00000 -0.00311 -0.00322 -0.00326 D6 3.14159 0.00000 0.00000 -0.00091 -0.00091 3.14068 D7 -3.14159 0.00000 0.00000 0.00179 0.00144 -3.14015 D8 0.00003 0.00000 0.00000 0.00399 0.00375 0.00378 D9 1.87355 -0.00001 0.00000 -0.11147 -0.11270 1.76086 D10 -1.87461 0.00001 0.00000 0.04907 0.05008 -1.82453 D11 -0.00049 0.00000 0.00000 -0.02384 -0.02350 -0.02399 D12 -1.26808 -0.00001 0.00000 -0.11677 -0.11775 -1.38583 D13 1.26694 0.00001 0.00000 0.04376 0.04503 1.31197 D14 3.14106 0.00000 0.00000 -0.02915 -0.02856 3.11250 D15 0.00003 0.00000 0.00000 0.00306 0.00287 0.00291 D16 -3.14159 0.00000 0.00000 0.00088 0.00080 -3.14078 D17 3.14159 0.00000 0.00000 -0.00183 -0.00202 3.13957 D18 -0.00003 0.00000 0.00000 -0.00402 -0.00409 -0.00412 D19 -1.87751 0.00001 0.00000 0.05639 0.05652 -1.82099 D20 1.87857 0.00000 0.00000 0.00572 0.00602 1.88459 D21 0.00049 0.00000 0.00000 0.02395 0.02476 0.02525 D22 1.26413 0.00001 0.00000 0.06170 0.06187 1.32600 D23 -1.26298 0.00000 0.00000 0.01102 0.01137 -1.25161 D24 -3.14106 0.00000 0.00000 0.02926 0.03011 -3.11095 D25 -0.00003 0.00000 0.00000 -0.00311 -0.00308 -0.00312 D26 3.14156 0.00000 0.00000 -0.00323 -0.00317 3.13839 D27 3.14159 0.00000 0.00000 -0.00092 -0.00101 3.14058 D28 -0.00001 0.00000 0.00000 -0.00104 -0.00109 -0.00110 D29 0.00000 0.00000 0.00000 0.00001 0.00010 0.00010 D30 3.14159 0.00000 0.00000 -0.00012 -0.00012 3.14147 D31 -3.14159 0.00000 0.00000 0.00013 0.00018 -3.14141 D32 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 D33 0.00003 0.00000 0.00000 0.00311 0.00307 0.00310 D34 -3.14159 0.00000 0.00000 0.00090 0.00074 -3.14085 D35 -3.14156 0.00000 0.00000 0.00324 0.00328 -3.13828 D36 0.00001 0.00000 0.00000 0.00103 0.00095 0.00096 D37 0.00053 0.00000 0.00000 0.02545 0.02512 0.02565 D38 -1.88912 -0.00148 0.00000 0.03861 0.03856 -1.85056 D39 1.89013 0.00148 0.00000 0.00129 0.00128 1.89141 D40 -2.11735 -0.00001 0.00000 0.02491 0.02523 -2.09212 D41 2.27619 -0.00149 0.00000 0.03807 0.03867 2.31487 D42 -0.22775 0.00147 0.00000 0.00075 0.00139 -0.22636 D43 2.11839 0.00001 0.00000 0.02488 0.02396 2.14235 D44 0.22875 -0.00147 0.00000 0.03804 0.03740 0.26615 D45 -2.27519 0.00149 0.00000 0.00072 0.00011 -2.27508 D46 -0.00053 0.00000 0.00000 -0.02546 -0.02522 -0.02575 D47 1.88965 0.00148 0.00000 -0.03074 -0.03065 1.85900 D48 -1.89066 -0.00148 0.00000 -0.00902 -0.00911 -1.89978 D49 2.11769 0.00001 0.00000 -0.02090 -0.02145 2.09624 D50 -2.27532 0.00149 0.00000 -0.02618 -0.02687 -2.30219 D51 0.22756 -0.00147 0.00000 -0.00446 -0.00534 0.22221 D52 -2.11873 -0.00001 0.00000 -0.02888 -0.02787 -2.14660 D53 -0.22856 0.00147 0.00000 -0.03415 -0.03329 -0.26185 D54 2.27432 -0.00149 0.00000 -0.01244 -0.01176 2.26256 Item Value Threshold Converged? Maximum Force 0.065140 0.000450 NO RMS Force 0.009004 0.000300 NO Maximum Displacement 0.142128 0.001800 NO RMS Displacement 0.041085 0.001200 NO Predicted change in Energy= 1.569671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695408 0.104117 -0.012529 2 6 0 -1.671993 -1.313666 -0.012307 3 6 0 -2.903603 -2.008391 0.002604 4 6 0 -4.124515 -1.341818 0.013476 5 6 0 -4.146789 0.056981 0.013468 6 6 0 -2.947366 0.761294 0.002469 7 6 0 -0.538365 0.974577 -0.020772 8 6 0 -0.489675 -2.159793 -0.019586 9 1 0 -2.891245 -3.098815 0.003617 10 1 0 -5.056023 -1.904942 0.021849 11 1 0 -5.095611 0.590399 0.021804 12 1 0 -2.966942 1.851590 0.003190 13 1 0 -0.230079 1.432402 -0.942525 14 1 0 -0.217625 -2.648261 -0.942000 15 1 0 -0.256682 1.477080 0.886462 16 1 0 -0.244857 -2.692615 0.886109 17 16 0 1.392093 -0.686092 0.026015 18 8 0 2.000651 -0.708544 1.309702 19 8 0 2.043727 -0.707870 -1.236619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417976 0.000000 3 C 2.433650 1.414118 0.000000 4 C 2.827007 2.452820 1.391066 0.000000 5 C 2.451973 2.829126 2.410682 1.398976 0.000000 6 C 1.414039 2.435622 2.770031 2.410162 1.390969 7 C 1.447935 2.553672 3.806967 4.269348 3.723424 8 C 2.564982 1.453912 2.418773 3.725888 4.276642 9 H 3.418927 2.161847 1.090495 2.146647 3.396401 10 H 3.915513 3.435468 2.154990 1.088525 2.162388 11 H 3.434972 3.917625 3.399849 2.162535 1.088516 12 H 2.161182 3.419938 3.860500 3.396753 2.147735 13 H 2.185502 3.238103 4.458705 4.876152 4.259850 14 H 3.259347 2.181893 2.918251 4.228891 4.865140 15 H 2.182463 3.255634 4.464964 4.865021 4.232226 16 H 3.276180 2.178387 2.884038 4.199749 4.852510 17 S 3.187252 3.127929 4.494666 5.555456 5.588517 18 O 4.008686 3.949961 5.239257 6.292765 6.329081 19 O 4.017318 3.958851 5.263374 6.325491 6.361620 6 7 8 9 10 6 C 0.000000 7 C 2.418536 0.000000 8 C 3.817523 3.134749 0.000000 9 H 3.860517 4.704164 2.578727 0.000000 10 H 3.399358 5.357489 4.573642 2.472232 0.000000 11 H 2.155119 4.573609 5.364691 4.297657 2.495655 12 H 1.090471 2.582192 4.714718 4.950983 4.298389 13 H 2.954157 1.074370 3.717940 5.339374 5.946227 14 H 4.468621 3.751864 1.078637 2.871486 4.989151 15 H 2.921228 1.074676 3.755271 5.353424 5.934586 16 H 4.473686 3.789047 1.078943 2.819070 4.951232 17 S 4.574536 2.546895 2.390591 4.916168 6.562303 18 O 5.324674 3.324102 3.174092 5.599098 7.272316 19 O 5.348344 3.313021 3.163444 5.622166 7.309116 11 12 13 14 15 11 H 0.000000 12 H 2.474304 0.000000 13 H 5.031133 2.925835 0.000000 14 H 5.934019 5.357311 4.080682 0.000000 15 H 4.994905 2.875055 1.829725 4.512564 0.000000 16 H 5.920728 5.370204 4.512193 1.828849 4.169712 17 S 6.612091 5.043960 2.838578 2.716312 2.852742 18 O 7.328224 5.739184 3.825223 3.708560 3.170431 19 O 7.364732 5.761490 3.136471 2.994266 3.817507 16 17 18 19 16 H 0.000000 17 S 2.728645 0.000000 18 O 3.026265 1.420810 0.000000 19 O 3.699028 1.421038 2.546686 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 -0.874440 0.734541 -0.017448 2 6 0 -0.825285 -0.682582 -0.018913 3 6 0 -2.044026 -1.399575 -0.001018 4 6 0 -3.276800 -0.755297 0.014357 5 6 0 -3.324470 0.642865 0.016011 6 6 0 -2.138072 1.368857 0.002136 7 6 0 0.266576 1.625879 -0.028247 8 6 0 0.372173 -1.507089 -0.030780 9 1 0 -2.011866 -2.489596 -0.001284 10 1 0 -4.197900 -1.335255 0.024944 11 1 0 -4.282790 1.158954 0.027863 12 1 0 -2.177440 2.458615 0.004159 13 1 0 0.563651 2.090226 -0.950418 14 1 0 0.650200 -1.989536 -0.954579 15 1 0 0.541887 2.132432 0.878691 16 1 0 0.629420 -2.036358 0.873553 17 16 0 2.227004 0.000494 0.010730 18 8 0 2.839828 -0.012292 1.292519 19 8 0 2.875027 -0.008079 -1.253920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3313854 0.5569999 0.4986354 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 328.2887739790 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000585 0.000701 -0.005329 Ang= -0.62 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) = 0.603148776727E-01 A.U. after 19 cycles NFock= 18 Conv=0.74D-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 -0.001328168 0.000481747 -0.000192815 2 6 -0.000768847 -0.001195128 -0.000218539 3 6 -0.000141387 0.000060811 0.000378813 4 6 0.000110297 0.000058320 0.000009566 5 6 0.000088469 -0.000049881 0.000003606 6 6 -0.000140559 -0.000050816 0.000398920 7 6 0.047375809 -0.039317882 0.001088951 8 6 0.051091303 0.039084511 0.001191260 9 1 0.000014864 0.000006977 -0.000015575 10 1 0.000007075 0.000008715 -0.000030910 11 1 0.000014134 -0.000011747 -0.000028885 12 1 -0.000002833 -0.000010923 -0.000008276 13 1 -0.000488790 0.000602965 -0.000485833 14 1 -0.001098894 -0.000797563 -0.000103940 15 1 -0.000900661 0.001296953 0.000212889 16 1 -0.001329343 -0.001356043 -0.000214093 17 16 -0.093700293 0.001657893 -0.002086600 18 8 0.000534822 -0.000244848 -0.000134078 19 8 0.000663002 -0.000224062 0.000235539 ------------------------------------------------------------------- Cartesian Forces: Max 0.093700293 RMS 0.017133125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057623851 RMS 0.007837463 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 --- -0.04218 -0.00467 -0.00392 0.00415 0.00923 Eigenvalues --- 0.01053 0.01144 0.01239 0.01745 0.02189 Eigenvalues --- 0.02208 0.02644 0.02692 0.02784 0.02949 Eigenvalues --- 0.03365 0.03400 0.03547 0.04159 0.04476 Eigenvalues --- 0.05010 0.05091 0.05178 0.06149 0.08687 Eigenvalues --- 0.10904 0.10906 0.11277 0.11281 0.13119 Eigenvalues --- 0.15039 0.15297 0.16491 0.23040 0.25714 Eigenvalues --- 0.25782 0.26211 0.26507 0.27086 0.27167 Eigenvalues --- 0.27771 0.28123 0.39344 0.40263 0.47343 Eigenvalues --- 0.50054 0.51317 0.52607 0.53462 0.54340 Eigenvalues --- 0.68222 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A23 A29 1 -0.68133 -0.61494 0.18102 0.10140 0.09777 D12 D9 A30 A24 D22 1 0.09586 0.09436 0.09428 0.09308 -0.07958 RFO step: Lambda0=5.984736927D-02 Lambda=-1.31841190D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.04126854 RMS(Int)= 0.00607467 Iteration 2 RMS(Cart)= 0.00858096 RMS(Int)= 0.00074254 Iteration 3 RMS(Cart)= 0.00002683 RMS(Int)= 0.00074234 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67959 -0.00403 0.00000 0.00314 0.00304 2.68263 R2 2.67215 -0.00030 0.00000 0.00144 0.00140 2.67355 R3 2.73620 -0.00127 0.00000 -0.01592 -0.01618 2.72002 R4 2.67230 -0.00031 0.00000 0.00207 0.00207 2.67436 R5 2.74749 -0.00194 0.00000 -0.00686 -0.00666 2.74084 R6 2.62873 0.00022 0.00000 -0.00081 -0.00077 2.62796 R7 2.06074 -0.00001 0.00000 0.00041 0.00041 2.06115 R8 2.64368 0.00056 0.00000 0.00004 0.00009 2.64377 R9 2.05701 -0.00001 0.00000 0.00008 0.00008 2.05710 R10 2.62855 0.00021 0.00000 -0.00093 -0.00092 2.62764 R11 2.05700 -0.00002 0.00000 -0.00003 -0.00003 2.05696 R12 2.06069 -0.00001 0.00000 0.00028 0.00028 2.06097 R13 2.03027 0.00053 0.00000 -0.00598 -0.00598 2.02428 R14 2.03084 0.00055 0.00000 -0.00484 -0.00484 2.02601 R15 4.81293 -0.05580 0.00000 0.26418 0.26399 5.07692 R16 2.03833 0.00017 0.00000 -0.00031 -0.00031 2.03802 R17 2.03891 0.00019 0.00000 0.00083 0.00083 2.03974 R18 4.51756 -0.05762 0.00000 -0.02047 -0.02018 4.49738 R19 2.68494 0.00011 0.00000 -0.00192 -0.00192 2.68303 R20 2.68537 0.00010 0.00000 -0.00123 -0.00123 2.68414 A1 2.07066 0.00112 0.00000 0.00033 0.00048 2.07115 A2 2.19925 -0.00550 0.00000 -0.00078 -0.00139 2.19786 A3 2.01326 0.00438 0.00000 0.00041 0.00083 2.01409 A4 2.06784 0.00102 0.00000 -0.00403 -0.00408 2.06376 A5 2.20845 -0.00525 0.00000 0.01017 0.01006 2.21852 A6 2.00688 0.00423 0.00000 -0.00618 -0.00607 2.00081 A7 2.12831 -0.00104 0.00000 0.00327 0.00324 2.13155 A8 2.07303 0.00050 0.00000 -0.00161 -0.00160 2.07143 A9 2.08184 0.00054 0.00000 -0.00167 -0.00165 2.08019 A10 2.08644 0.00000 0.00000 -0.00023 -0.00021 2.08623 A11 2.09814 0.00000 0.00000 0.00000 -0.00001 2.09813 A12 2.09860 0.00000 0.00000 0.00023 0.00022 2.09882 A13 2.08582 -0.00002 0.00000 -0.00110 -0.00111 2.08471 A14 2.09886 0.00001 0.00000 0.00063 0.00063 2.09949 A15 2.09851 0.00001 0.00000 0.00047 0.00048 2.09899 A16 2.12729 -0.00108 0.00000 0.00173 0.00162 2.12891 A17 2.07211 0.00054 0.00000 -0.00180 -0.00175 2.07036 A18 2.08378 0.00054 0.00000 0.00006 0.00011 2.08389 A19 2.08330 -0.00006 0.00000 0.02665 0.02301 2.10632 A20 2.07801 -0.00030 0.00000 0.01587 0.01360 2.09161 A21 1.78605 -0.00074 0.00000 -0.01835 -0.01872 1.76733 A22 2.03735 -0.00010 0.00000 0.01743 0.01264 2.04998 A23 1.64699 0.00072 0.00000 -0.07655 -0.07600 1.57099 A24 1.66163 0.00112 0.00000 -0.04445 -0.04347 1.61816 A25 2.06341 -0.00035 0.00000 0.00919 0.00974 2.07315 A26 2.05750 -0.00054 0.00000 -0.00204 -0.00167 2.05583 A27 1.85590 -0.00022 0.00000 0.04973 0.05004 1.90594 A28 2.02304 -0.00014 0.00000 0.01052 0.00909 2.03213 A29 1.66790 0.00095 0.00000 -0.05296 -0.05257 1.61532 A30 1.68083 0.00120 0.00000 -0.03106 -0.03185 1.64898 A31 1.37451 0.01171 0.00000 -0.04238 -0.04265 1.33185 A32 1.93002 -0.00209 0.00000 0.01633 0.01603 1.94606 A33 1.91904 -0.00225 0.00000 -0.00532 -0.00587 1.91316 A34 1.92266 -0.00237 0.00000 0.00319 0.00319 1.92585 A35 1.91194 -0.00248 0.00000 -0.01548 -0.01543 1.89651 A36 2.22198 0.00146 0.00000 0.01783 0.01769 2.23967 D1 0.00026 0.00000 0.00000 0.00069 0.00099 0.00125 D2 -3.13577 0.00006 0.00000 0.01060 0.01103 -3.12474 D3 3.13661 -0.00007 0.00000 -0.00900 -0.00836 3.12825 D4 0.00058 -0.00001 0.00000 0.00090 0.00167 0.00225 D5 -0.00326 -0.00005 0.00000 -0.00610 -0.00626 -0.00952 D6 3.14068 -0.00002 0.00000 -0.00169 -0.00170 3.13898 D7 -3.14015 0.00005 0.00000 0.00258 0.00213 -3.13802 D8 0.00378 0.00007 0.00000 0.00699 0.00669 0.01047 D9 1.76086 0.00038 0.00000 -0.12501 -0.12590 1.63496 D10 -1.82453 -0.00078 0.00000 0.02797 0.02855 -1.79598 D11 -0.02399 0.00000 0.00000 -0.03105 -0.03049 -0.05448 D12 -1.38583 0.00030 0.00000 -0.13442 -0.13498 -1.52081 D13 1.31197 -0.00085 0.00000 0.01855 0.01947 1.33144 D14 3.11250 -0.00008 0.00000 -0.04046 -0.03957 3.07293 D15 0.00291 0.00005 0.00000 0.00514 0.00489 0.00780 D16 -3.14078 0.00002 0.00000 0.00120 0.00112 -3.13966 D17 3.13957 -0.00004 0.00000 -0.00359 -0.00386 3.13571 D18 -0.00412 -0.00007 0.00000 -0.00752 -0.00764 -0.01176 D19 -1.82099 -0.00082 0.00000 0.06320 0.06329 -1.75770 D20 1.88459 0.00111 0.00000 0.02733 0.02766 1.91225 D21 0.02525 0.00004 0.00000 0.03447 0.03549 0.06074 D22 1.32600 -0.00075 0.00000 0.07280 0.07301 1.39901 D23 -1.25161 0.00118 0.00000 0.03693 0.03739 -1.21423 D24 -3.11095 0.00011 0.00000 0.04406 0.04521 -3.06574 D25 -0.00312 -0.00005 0.00000 -0.00565 -0.00562 -0.00874 D26 3.13839 -0.00004 0.00000 -0.00598 -0.00589 3.13249 D27 3.14058 -0.00001 0.00000 -0.00170 -0.00183 3.13875 D28 -0.00110 -0.00001 0.00000 -0.00203 -0.00210 -0.00320 D29 0.00010 0.00000 0.00000 0.00021 0.00032 0.00041 D30 3.14147 0.00000 0.00000 -0.00030 -0.00030 3.14117 D31 -3.14141 0.00000 0.00000 0.00053 0.00059 -3.14082 D32 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00006 D33 0.00310 0.00005 0.00000 0.00569 0.00564 0.00874 D34 -3.14085 0.00002 0.00000 0.00126 0.00105 -3.13980 D35 -3.13828 0.00004 0.00000 0.00620 0.00626 -3.13202 D36 0.00096 0.00002 0.00000 0.00177 0.00167 0.00262 D37 0.02565 0.00024 0.00000 0.03347 0.03301 0.05865 D38 -1.85056 -0.00129 0.00000 0.04555 0.04564 -1.80492 D39 1.89141 0.00155 0.00000 0.00393 0.00398 1.89539 D40 -2.09212 0.00025 0.00000 0.03279 0.03272 -2.05940 D41 2.31487 -0.00128 0.00000 0.04487 0.04535 2.36022 D42 -0.22636 0.00155 0.00000 0.00325 0.00369 -0.22266 D43 2.14235 0.00009 0.00000 0.03193 0.03086 2.17321 D44 0.26615 -0.00143 0.00000 0.04401 0.04350 0.30964 D45 -2.27508 0.00140 0.00000 0.00239 0.00184 -2.27324 D46 -0.02575 -0.00025 0.00000 -0.03389 -0.03363 -0.05938 D47 1.85900 0.00150 0.00000 -0.03034 -0.03028 1.82872 D48 -1.89978 -0.00172 0.00000 -0.01660 -0.01674 -1.91651 D49 2.09624 -0.00031 0.00000 -0.03068 -0.03107 2.06517 D50 -2.30219 0.00144 0.00000 -0.02713 -0.02772 -2.32991 D51 0.22221 -0.00178 0.00000 -0.01339 -0.01418 0.20803 D52 -2.14660 -0.00009 0.00000 -0.03427 -0.03337 -2.17997 D53 -0.26185 0.00166 0.00000 -0.03072 -0.03001 -0.29186 D54 2.26256 -0.00156 0.00000 -0.01698 -0.01647 2.24609 Item Value Threshold Converged? Maximum Force 0.057624 0.000450 NO RMS Force 0.007837 0.000300 NO Maximum Displacement 0.161643 0.001800 NO RMS Displacement 0.046399 0.001200 NO Predicted change in Energy= 1.351825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719928 0.133181 -0.032036 2 6 0 -1.673561 -1.285647 -0.031231 3 6 0 -2.897189 -1.995707 0.005836 4 6 0 -4.127581 -1.348106 0.031838 5 6 0 -4.170990 0.050246 0.032013 6 6 0 -2.982199 0.771030 0.005663 7 6 0 -0.582749 1.015368 -0.051261 8 6 0 -0.489077 -2.122535 -0.046735 9 1 0 -2.869870 -3.086075 0.008544 10 1 0 -5.050210 -1.925467 0.051573 11 1 0 -5.127249 0.569863 0.051819 12 1 0 -3.016890 1.861095 0.007523 13 1 0 -0.201852 1.396063 -0.977257 14 1 0 -0.179158 -2.566555 -0.979420 15 1 0 -0.273976 1.507392 0.849852 16 1 0 -0.250143 -2.673151 0.850370 17 16 0 1.446359 -0.741833 0.061573 18 8 0 2.017892 -0.794081 1.360204 19 8 0 2.108063 -0.787446 -1.194440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419586 0.000000 3 C 2.433011 1.415211 0.000000 4 C 2.827557 2.455624 1.390658 0.000000 5 C 2.453301 2.832977 2.410224 1.399025 0.000000 6 C 1.414779 2.437994 2.768043 2.409008 1.390485 7 C 1.439375 2.546555 3.798219 4.261308 3.716702 8 C 2.569721 1.450388 2.412022 3.720837 4.275940 9 H 3.418716 2.162008 1.090713 2.145441 3.395581 10 H 3.916095 3.437729 2.154653 1.088568 2.162602 11 H 3.436213 3.921451 3.399623 2.162947 1.088497 12 H 2.160871 3.421698 3.858660 3.396055 2.147492 13 H 2.189262 3.201947 4.442456 4.894903 4.310906 14 H 3.249628 2.184726 2.946911 4.254092 4.879074 15 H 2.181046 3.245954 4.457052 4.865520 4.240148 16 H 3.288527 2.174514 2.859899 4.178548 4.843516 17 S 3.286303 3.168320 4.521252 5.606894 5.672995 18 O 4.095051 3.975494 5.237960 6.311761 6.385862 19 O 4.105150 3.987724 5.287069 6.379761 6.452319 6 7 8 9 10 6 C 0.000000 7 C 2.412530 0.000000 8 C 3.819833 3.139304 0.000000 9 H 3.858741 4.696417 2.568976 0.000000 10 H 3.398510 5.349513 4.566447 2.470374 0.000000 11 H 2.154957 4.567448 5.363895 4.296920 2.496519 12 H 1.090619 2.577548 4.718272 4.949354 4.298183 13 H 3.014487 1.071204 3.650877 5.308454 5.966375 14 H 4.468433 3.722168 1.078473 2.913057 5.020068 15 H 2.930761 1.072117 3.745198 5.342883 5.935839 16 H 4.476611 3.811658 1.079382 2.782471 4.923185 17 S 4.680172 2.686590 2.379912 4.912038 6.603522 18 O 5.411586 3.468382 3.166884 5.565108 7.276717 19 O 5.457093 3.434744 3.137646 5.613437 7.354489 11 12 13 14 15 11 H 0.000000 12 H 2.474441 0.000000 13 H 5.099131 3.018358 0.000000 14 H 5.948460 5.350781 3.962683 0.000000 15 H 5.007003 2.891056 1.831918 4.466797 0.000000 16 H 5.911091 5.378166 4.461060 1.834267 4.180611 17 S 6.703206 5.167083 2.892467 2.656235 2.939379 18 O 7.390890 5.850533 3.897142 3.666406 3.287841 19 O 7.466270 5.892761 3.185999 2.905657 3.888383 16 17 18 19 16 H 0.000000 17 S 2.688924 0.000000 18 O 2.989116 1.419796 0.000000 19 O 3.646679 1.420388 2.556243 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 -0.923405 0.760028 -0.040127 2 6 0 -0.824054 -0.656057 -0.047512 3 6 0 -2.019993 -1.411572 -0.005676 4 6 0 -3.273500 -0.810588 0.032664 5 6 0 -3.369123 0.585140 0.040893 6 6 0 -2.208317 1.350012 0.010082 7 6 0 0.179848 1.684220 -0.062554 8 6 0 0.390727 -1.447964 -0.076077 9 1 0 -1.951935 -2.500154 -0.009202 10 1 0 -4.173744 -1.422150 0.055763 11 1 0 -4.343958 1.068517 0.070379 12 1 0 -2.283698 2.437992 0.018227 13 1 0 0.539471 2.083769 -0.989113 14 1 0 0.710188 -1.875160 -1.013388 15 1 0 0.476605 2.182693 0.839052 16 1 0 0.656623 -1.993978 0.816243 17 16 0 2.273965 0.003572 0.026109 18 8 0 2.856534 -0.034107 1.320332 19 8 0 2.927705 -0.010642 -1.234813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3268157 0.5444461 0.4889307 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 327.3007756733 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002376 0.000811 -0.005597 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.735287243514E-01 A.U. after 20 cycles NFock= 19 Conv=0.42D-08 -V/T= 1.0022 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 -0.001766098 0.001273101 -0.000789254 2 6 -0.000396799 -0.002878840 -0.001018263 3 6 -0.000820621 0.000075399 0.001425274 4 6 0.000452865 -0.000370691 0.000042741 5 6 0.000382248 0.000425422 0.000016523 6 6 -0.000864462 -0.000102447 0.001513863 7 6 0.040206872 -0.033446276 0.002086750 8 6 0.046827394 0.033495546 0.002520881 9 1 0.000031344 0.000018490 -0.000065445 10 1 -0.000014410 0.000006148 -0.000125298 11 1 0.000001120 -0.000016891 -0.000115213 12 1 -0.000000573 -0.000027829 -0.000040846 13 1 -0.000072375 0.000268866 -0.001246418 14 1 -0.001582379 -0.000798530 -0.000412552 15 1 -0.001860395 0.002930843 0.000442262 16 1 -0.002496750 -0.002711521 -0.000625968 17 16 -0.079719415 0.002954571 -0.003866496 18 8 0.000684969 -0.000598762 -0.000031410 19 8 0.001007466 -0.000496599 0.000288868 ------------------------------------------------------------------- Cartesian Forces: Max 0.079719415 RMS 0.014805304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048871966 RMS 0.006528176 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 --- -0.04860 -0.00514 -0.00342 0.00415 0.00906 Eigenvalues --- 0.01053 0.01143 0.01239 0.01744 0.02186 Eigenvalues --- 0.02205 0.02644 0.02688 0.02783 0.02949 Eigenvalues --- 0.03389 0.03398 0.03538 0.04141 0.04464 Eigenvalues --- 0.04991 0.05034 0.05180 0.06149 0.08679 Eigenvalues --- 0.10816 0.10906 0.11274 0.11279 0.13087 Eigenvalues --- 0.15039 0.15294 0.16488 0.23010 0.25714 Eigenvalues --- 0.25781 0.26211 0.26504 0.27067 0.27159 Eigenvalues --- 0.27769 0.28123 0.39322 0.40199 0.47310 Eigenvalues --- 0.50054 0.51316 0.52589 0.53461 0.54339 Eigenvalues --- 0.68214 Eigenvectors required to have negative eigenvalues: R15 R18 A31 D12 D9 1 -0.69048 -0.59976 0.17819 0.12561 0.11973 A23 A29 D22 D19 A30 1 0.11384 0.10315 -0.09590 -0.09060 0.08843 RFO step: Lambda0=4.475767349D-02 Lambda=-1.70876129D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.05207460 RMS(Int)= 0.00568476 Iteration 2 RMS(Cart)= 0.00793820 RMS(Int)= 0.00066002 Iteration 3 RMS(Cart)= 0.00002434 RMS(Int)= 0.00065984 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68263 -0.00209 0.00000 0.00483 0.00469 2.68732 R2 2.67355 0.00019 0.00000 0.00295 0.00290 2.67644 R3 2.72002 -0.00015 0.00000 -0.01497 -0.01530 2.70473 R4 2.67436 0.00013 0.00000 0.00426 0.00424 2.67860 R5 2.74084 -0.00178 0.00000 -0.01018 -0.00995 2.73088 R6 2.62796 -0.00015 0.00000 -0.00289 -0.00284 2.62512 R7 2.06115 -0.00002 0.00000 0.00044 0.00044 2.06159 R8 2.64377 0.00078 0.00000 0.00217 0.00224 2.64601 R9 2.05710 0.00001 0.00000 0.00025 0.00025 2.05734 R10 2.62764 -0.00018 0.00000 -0.00298 -0.00296 2.62467 R11 2.05696 -0.00001 0.00000 -0.00004 -0.00004 2.05693 R12 2.06097 -0.00003 0.00000 0.00017 0.00017 2.06114 R13 2.02428 0.00115 0.00000 -0.00176 -0.00176 2.02252 R14 2.02601 0.00118 0.00000 0.00044 0.00044 2.02644 R15 5.07692 -0.04536 0.00000 0.25903 0.25881 5.33573 R16 2.03802 0.00023 0.00000 -0.00064 -0.00064 2.03737 R17 2.03974 0.00031 0.00000 0.00192 0.00192 2.04165 R18 4.49738 -0.04887 0.00000 -0.01109 -0.01072 4.48666 R19 2.68303 0.00027 0.00000 -0.00204 -0.00204 2.68098 R20 2.68414 0.00023 0.00000 -0.00077 -0.00077 2.68337 A1 2.07115 0.00076 0.00000 0.00113 0.00130 2.07244 A2 2.19786 -0.00452 0.00000 -0.00581 -0.00671 2.19116 A3 2.01409 0.00376 0.00000 0.00446 0.00504 2.01914 A4 2.06376 0.00059 0.00000 -0.00560 -0.00565 2.05812 A5 2.21852 -0.00405 0.00000 0.00771 0.00743 2.22595 A6 2.00081 0.00346 0.00000 -0.00235 -0.00219 1.99862 A7 2.13155 -0.00078 0.00000 0.00365 0.00358 2.13513 A8 2.07143 0.00036 0.00000 -0.00306 -0.00304 2.06840 A9 2.08019 0.00043 0.00000 -0.00064 -0.00062 2.07957 A10 2.08623 0.00016 0.00000 0.00032 0.00033 2.08656 A11 2.09813 -0.00007 0.00000 0.00058 0.00057 2.09871 A12 2.09882 -0.00009 0.00000 -0.00090 -0.00091 2.09791 A13 2.08471 0.00011 0.00000 -0.00100 -0.00102 2.08369 A14 2.09949 -0.00007 0.00000 -0.00030 -0.00029 2.09919 A15 2.09899 -0.00004 0.00000 0.00130 0.00131 2.10030 A16 2.12891 -0.00085 0.00000 0.00133 0.00117 2.13008 A17 2.07036 0.00042 0.00000 -0.00222 -0.00216 2.06820 A18 2.08389 0.00042 0.00000 0.00084 0.00090 2.08479 A19 2.10632 0.00007 0.00000 0.02525 0.02151 2.12783 A20 2.09161 -0.00059 0.00000 0.00361 0.00263 2.09423 A21 1.76733 -0.00106 0.00000 -0.01363 -0.01421 1.75312 A22 2.04998 0.00005 0.00000 0.00401 0.00103 2.05101 A23 1.57099 0.00069 0.00000 -0.09285 -0.09235 1.47864 A24 1.61816 0.00213 0.00000 -0.01048 -0.00941 1.60875 A25 2.07315 -0.00056 0.00000 0.01338 0.01421 2.08736 A26 2.05583 -0.00106 0.00000 -0.01063 -0.01063 2.04520 A27 1.90594 0.00002 0.00000 0.05331 0.05337 1.95932 A28 2.03213 -0.00006 0.00000 0.00651 0.00556 2.03769 A29 1.61532 0.00132 0.00000 -0.05808 -0.05748 1.55785 A30 1.64898 0.00202 0.00000 -0.01504 -0.01570 1.63328 A31 1.33185 0.00957 0.00000 -0.04681 -0.04713 1.28473 A32 1.94606 -0.00117 0.00000 0.03314 0.03291 1.97897 A33 1.91316 -0.00169 0.00000 -0.01461 -0.01578 1.89739 A34 1.92585 -0.00184 0.00000 0.00961 0.00982 1.93567 A35 1.89651 -0.00212 0.00000 -0.02707 -0.02713 1.86938 A36 2.23967 0.00086 0.00000 0.01592 0.01566 2.25532 D1 0.00125 -0.00001 0.00000 0.00091 0.00130 0.00255 D2 -3.12474 0.00018 0.00000 0.02103 0.02165 -3.10309 D3 3.12825 -0.00022 0.00000 -0.01867 -0.01782 3.11042 D4 0.00225 -0.00003 0.00000 0.00145 0.00253 0.00479 D5 -0.00952 -0.00014 0.00000 -0.01232 -0.01255 -0.02206 D6 3.13898 -0.00004 0.00000 -0.00285 -0.00289 3.13609 D7 -3.13802 0.00011 0.00000 0.00532 0.00481 -3.13321 D8 0.01047 0.00021 0.00000 0.01479 0.01447 0.02494 D9 1.63496 0.00007 0.00000 -0.15431 -0.15498 1.47998 D10 -1.79598 -0.00182 0.00000 -0.02202 -0.02177 -1.81774 D11 -0.05448 -0.00011 0.00000 -0.04183 -0.04092 -0.09541 D12 -1.52081 -0.00015 0.00000 -0.17336 -0.17361 -1.69442 D13 1.33144 -0.00204 0.00000 -0.04107 -0.04039 1.29105 D14 3.07293 -0.00033 0.00000 -0.06087 -0.05955 3.01338 D15 0.00780 0.00016 0.00000 0.01103 0.01074 0.01854 D16 -3.13966 0.00003 0.00000 0.00217 0.00208 -3.13759 D17 3.13571 -0.00007 0.00000 -0.00652 -0.00691 3.12880 D18 -0.01176 -0.00020 0.00000 -0.01539 -0.01557 -0.02733 D19 -1.75770 -0.00108 0.00000 0.08243 0.08245 -1.67525 D20 1.91225 0.00228 0.00000 0.06214 0.06233 1.97458 D21 0.06074 0.00030 0.00000 0.05169 0.05294 0.11368 D22 1.39901 -0.00087 0.00000 0.10196 0.10225 1.50126 D23 -1.21423 0.00249 0.00000 0.08167 0.08213 -1.13209 D24 -3.06574 0.00051 0.00000 0.07122 0.07274 -2.99299 D25 -0.00874 -0.00015 0.00000 -0.01175 -0.01174 -0.02048 D26 3.13249 -0.00017 0.00000 -0.01303 -0.01294 3.11956 D27 3.13875 -0.00002 0.00000 -0.00283 -0.00301 3.13574 D28 -0.00320 -0.00004 0.00000 -0.00411 -0.00421 -0.00741 D29 0.00041 -0.00001 0.00000 0.00020 0.00034 0.00075 D30 3.14117 -0.00001 0.00000 -0.00117 -0.00115 3.14002 D31 -3.14082 0.00001 0.00000 0.00148 0.00153 -3.13929 D32 -0.00006 0.00001 0.00000 0.00011 0.00005 -0.00001 D33 0.00874 0.00015 0.00000 0.01186 0.01181 0.02056 D34 -3.13980 0.00005 0.00000 0.00230 0.00206 -3.13774 D35 -3.13202 0.00016 0.00000 0.01323 0.01330 -3.11872 D36 0.00262 0.00005 0.00000 0.00367 0.00354 0.00617 D37 0.05865 0.00060 0.00000 0.04607 0.04535 0.10401 D38 -1.80492 -0.00081 0.00000 0.05597 0.05638 -1.74854 D39 1.89539 0.00149 0.00000 0.00511 0.00545 1.90083 D40 -2.05940 0.00050 0.00000 0.04345 0.04244 -2.01696 D41 2.36022 -0.00091 0.00000 0.05336 0.05346 2.41368 D42 -0.22266 0.00139 0.00000 0.00250 0.00253 -0.22013 D43 2.17321 0.00036 0.00000 0.04467 0.04336 2.21657 D44 0.30964 -0.00104 0.00000 0.05457 0.05439 0.36403 D45 -2.27324 0.00125 0.00000 0.00372 0.00346 -2.26979 D46 -0.05938 -0.00064 0.00000 -0.04770 -0.04743 -0.10682 D47 1.82872 0.00131 0.00000 -0.02789 -0.02786 1.80087 D48 -1.91651 -0.00185 0.00000 -0.02317 -0.02345 -1.93997 D49 2.06517 -0.00067 0.00000 -0.04420 -0.04446 2.02071 D50 -2.32991 0.00129 0.00000 -0.02439 -0.02488 -2.35480 D51 0.20803 -0.00188 0.00000 -0.01967 -0.02048 0.18756 D52 -2.17997 -0.00041 0.00000 -0.04539 -0.04470 -2.22467 D53 -0.29186 0.00155 0.00000 -0.02558 -0.02513 -0.31699 D54 2.24609 -0.00161 0.00000 -0.02086 -0.02072 2.22537 Item Value Threshold Converged? Maximum Force 0.048872 0.000450 NO RMS Force 0.006528 0.000300 NO Maximum Displacement 0.190810 0.001800 NO RMS Displacement 0.056116 0.001200 NO Predicted change in Energy= 9.525064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745283 0.162573 -0.064148 2 6 0 -1.674360 -1.257722 -0.062344 3 6 0 -2.890026 -1.982899 0.011525 4 6 0 -4.128139 -1.354771 0.059244 5 6 0 -4.193377 0.043917 0.059244 6 6 0 -3.017223 0.781063 0.010552 7 6 0 -0.624068 1.051601 -0.096841 8 6 0 -0.486240 -2.080001 -0.086876 9 1 0 -2.846583 -3.072963 0.017394 10 1 0 -5.041844 -1.945649 0.094934 11 1 0 -5.157277 0.548310 0.094889 12 1 0 -3.066694 1.870643 0.014157 13 1 0 -0.154149 1.336114 -1.015380 14 1 0 -0.124835 -2.465582 -1.026600 15 1 0 -0.320765 1.564832 0.794524 16 1 0 -0.275564 -2.669241 0.793844 17 16 0 1.500569 -0.795940 0.115086 18 8 0 2.034486 -0.892196 1.425970 19 8 0 2.171062 -0.864455 -1.134749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422066 0.000000 3 C 2.432944 1.417456 0.000000 4 C 2.827642 2.458706 1.389153 0.000000 5 C 2.454072 2.838045 2.410184 1.400209 0.000000 6 C 1.416313 2.442385 2.766888 2.407964 1.388918 7 C 1.431280 2.537179 3.788733 4.253646 3.712109 8 C 2.571934 1.445121 2.407758 3.716280 4.274956 9 H 3.418802 2.162306 1.090945 2.143904 3.395667 10 H 3.916277 3.440629 2.153756 1.088700 2.163225 11 H 3.437410 3.926472 3.399176 2.163819 1.088478 12 H 2.160963 3.425072 3.857591 3.395879 2.146712 13 H 2.194025 3.153934 4.422149 4.918157 4.374922 14 H 3.234094 2.188548 2.992819 4.294112 4.902008 15 H 2.175522 3.245497 4.449785 4.853948 4.225037 16 H 3.303845 2.163810 2.813983 4.136400 4.821838 17 S 3.389163 3.213238 4.549387 5.656656 5.755823 18 O 4.197575 4.013006 5.238425 6.329285 6.444417 19 O 4.187926 4.011480 5.308433 6.430082 6.538871 6 7 8 9 10 6 C 0.000000 7 C 2.410792 0.000000 8 C 3.821134 3.134650 0.000000 9 H 3.857809 4.686647 2.562824 0.000000 10 H 3.397229 5.342006 4.561210 2.469012 0.000000 11 H 2.154325 4.565090 5.362802 4.296386 2.496628 12 H 1.090708 2.578676 4.719803 4.948505 4.297886 13 H 3.091571 1.070273 3.555594 5.268375 5.991020 14 H 4.470157 3.672093 1.078132 2.977708 5.070024 15 H 2.915440 1.072348 3.753539 5.337868 5.924650 16 H 4.476030 3.841802 1.080396 2.715880 4.871292 17 S 4.786263 2.823545 2.374239 4.908371 6.642695 18 O 5.506629 3.628389 3.170747 5.528532 7.277077 19 O 5.562171 3.544189 3.104326 5.601937 7.396425 11 12 13 14 15 11 H 0.000000 12 H 2.474999 0.000000 13 H 5.185038 3.135057 0.000000 14 H 5.972165 5.342337 3.801826 0.000000 15 H 4.991458 2.870996 1.831892 4.427089 0.000000 16 H 5.888318 5.385988 4.396692 1.837992 4.234314 17 S 6.792225 5.289683 2.926038 2.594820 3.058127 18 O 7.454413 5.970639 3.964300 3.626750 3.461635 19 O 7.563892 6.019537 3.203648 2.801151 3.979036 16 17 18 19 16 H 0.000000 17 S 2.669198 0.000000 18 O 2.982248 1.418714 0.000000 19 O 3.600375 1.419979 2.564508 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 -0.975529 0.785388 -0.071888 2 6 0 -0.824405 -0.628453 -0.093949 3 6 0 -1.996003 -1.422496 -0.016250 4 6 0 -3.266877 -0.866445 0.057464 5 6 0 -3.411079 0.526121 0.080907 6 6 0 -2.279259 1.329482 0.029079 7 6 0 0.093078 1.737004 -0.104563 8 6 0 0.407854 -1.381512 -0.146979 9 1 0 -1.890927 -2.508299 -0.028556 10 1 0 -4.145141 -1.508698 0.095297 11 1 0 -4.401374 0.974396 0.137039 12 1 0 -2.390195 2.414314 0.050927 13 1 0 0.533532 2.061845 -1.024325 14 1 0 0.777571 -1.731436 -1.097363 15 1 0 0.379063 2.252820 0.791025 16 1 0 0.663551 -1.971351 0.721332 17 16 0 2.321471 0.009954 0.050252 18 8 0 2.877884 -0.076041 1.352466 19 8 0 2.977579 -0.001134 -1.209009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3200228 0.5319626 0.4794229 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 326.3298607156 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.005859 0.000711 -0.005533 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825632687175E-01 A.U. after 21 cycles NFock= 20 Conv=0.49D-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 0.002229344 0.003554862 -0.002536857 2 6 0.002879444 -0.004942646 -0.003350688 3 6 -0.003781637 -0.000172608 0.004132008 4 6 0.002011464 -0.002910574 0.000086630 5 6 0.001763135 0.003201037 0.000022359 6 6 -0.004165396 -0.000135630 0.004340709 7 6 0.029239470 -0.027568513 0.002993961 8 6 0.036347770 0.026869555 0.003812333 9 1 0.000026838 -0.000004164 -0.000174343 10 1 -0.000065821 -0.000006271 -0.000350841 11 1 -0.000047202 -0.000017408 -0.000314663 12 1 0.000022345 0.000001552 -0.000134839 13 1 0.001502703 -0.002092105 -0.001178083 14 1 -0.000721893 0.000802709 -0.000777879 15 1 -0.003681985 0.005459293 -0.000498725 16 1 -0.003354440 -0.004457072 -0.001639432 17 16 -0.061880410 0.003871441 -0.004876402 18 8 0.000472391 -0.000897457 0.000283358 19 8 0.001203881 -0.000556002 0.000161394 ------------------------------------------------------------------- Cartesian Forces: Max 0.061880410 RMS 0.011699018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037757743 RMS 0.005083727 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 --- -0.05475 -0.00897 -0.00051 0.00415 0.00877 Eigenvalues --- 0.01051 0.01142 0.01239 0.01743 0.02181 Eigenvalues --- 0.02199 0.02644 0.02681 0.02780 0.02948 Eigenvalues --- 0.03383 0.03419 0.03523 0.04122 0.04442 Eigenvalues --- 0.04932 0.04987 0.05160 0.06142 0.08663 Eigenvalues --- 0.10707 0.10906 0.11268 0.11274 0.13014 Eigenvalues --- 0.15037 0.15290 0.16475 0.22906 0.25713 Eigenvalues --- 0.25780 0.26210 0.26497 0.27052 0.27156 Eigenvalues --- 0.27769 0.28123 0.39138 0.40119 0.47262 Eigenvalues --- 0.50054 0.51313 0.52567 0.53450 0.54335 Eigenvalues --- 0.68196 Eigenvectors required to have negative eigenvalues: R15 R18 A31 D12 D9 1 0.66485 0.60089 -0.17185 -0.16422 -0.15201 A23 D22 D19 A29 A30 1 -0.13254 0.12724 0.11520 -0.11340 -0.07872 RFO step: Lambda0=2.647130997D-02 Lambda=-2.61250635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.06453946 RMS(Int)= 0.00407907 Iteration 2 RMS(Cart)= 0.00425356 RMS(Int)= 0.00077119 Iteration 3 RMS(Cart)= 0.00002695 RMS(Int)= 0.00077071 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68732 0.00035 0.00000 0.00339 0.00332 2.69064 R2 2.67644 0.00240 0.00000 0.01876 0.01871 2.69515 R3 2.70473 -0.00222 0.00000 -0.02513 -0.02557 2.67916 R4 2.67860 0.00209 0.00000 0.01896 0.01896 2.69756 R5 2.73088 -0.00352 0.00000 -0.02191 -0.02150 2.70938 R6 2.62512 -0.00170 0.00000 -0.01633 -0.01629 2.60883 R7 2.06159 0.00000 0.00000 0.00048 0.00048 2.06206 R8 2.64601 0.00270 0.00000 0.01667 0.01673 2.66274 R9 2.05734 0.00005 0.00000 0.00058 0.00058 2.05793 R10 2.62467 -0.00186 0.00000 -0.01697 -0.01695 2.60772 R11 2.05693 0.00002 0.00000 0.00022 0.00022 2.05715 R12 2.06114 0.00000 0.00000 0.00021 0.00021 2.06135 R13 2.02252 0.00111 0.00000 0.00215 0.00215 2.02467 R14 2.02644 0.00116 0.00000 0.00515 0.00515 2.03160 R15 5.33573 -0.03405 0.00000 0.22303 0.22265 5.55838 R16 2.03737 0.00015 0.00000 -0.00017 -0.00017 2.03720 R17 2.04165 0.00044 0.00000 0.00471 0.00471 2.04636 R18 4.48666 -0.03776 0.00000 -0.02432 -0.02383 4.46283 R19 2.68098 0.00050 0.00000 -0.00145 -0.00145 2.67954 R20 2.68337 0.00045 0.00000 0.00063 0.00063 2.68400 A1 2.07244 0.00014 0.00000 -0.00057 -0.00038 2.07206 A2 2.19116 -0.00300 0.00000 -0.00696 -0.00821 2.18294 A3 2.01914 0.00285 0.00000 0.00668 0.00737 2.02650 A4 2.05812 0.00010 0.00000 -0.00674 -0.00687 2.05125 A5 2.22595 -0.00284 0.00000 0.00413 0.00382 2.22976 A6 1.99862 0.00272 0.00000 0.00167 0.00164 2.00027 A7 2.13513 -0.00058 0.00000 0.00356 0.00345 2.13858 A8 2.06840 0.00025 0.00000 -0.00834 -0.00836 2.06004 A9 2.07957 0.00032 0.00000 0.00458 0.00458 2.08415 A10 2.08656 0.00050 0.00000 0.00158 0.00156 2.08812 A11 2.09871 -0.00023 0.00000 0.00498 0.00499 2.10370 A12 2.09791 -0.00027 0.00000 -0.00657 -0.00656 2.09136 A13 2.08369 0.00043 0.00000 0.00005 0.00000 2.08370 A14 2.09919 -0.00025 0.00000 -0.00603 -0.00600 2.09319 A15 2.10030 -0.00018 0.00000 0.00597 0.00599 2.10629 A16 2.13008 -0.00061 0.00000 0.00144 0.00122 2.13130 A17 2.06820 0.00027 0.00000 -0.00771 -0.00765 2.06055 A18 2.08479 0.00034 0.00000 0.00605 0.00609 2.09088 A19 2.12783 0.00032 0.00000 0.02526 0.02043 2.14826 A20 2.09423 -0.00087 0.00000 -0.00714 -0.00725 2.08698 A21 1.75312 -0.00120 0.00000 -0.01439 -0.01474 1.73837 A22 2.05101 0.00026 0.00000 -0.00487 -0.00427 2.04675 A23 1.47864 -0.00035 0.00000 -0.12204 -0.12149 1.35716 A24 1.60875 0.00359 0.00000 0.05007 0.05107 1.65983 A25 2.08736 -0.00034 0.00000 0.02202 0.02312 2.11047 A26 2.04520 -0.00134 0.00000 -0.01944 -0.02027 2.02494 A27 1.95932 0.00000 0.00000 0.05047 0.05033 2.00965 A28 2.03769 -0.00002 0.00000 -0.00144 -0.00159 2.03610 A29 1.55785 0.00090 0.00000 -0.06638 -0.06568 1.49216 A30 1.63328 0.00266 0.00000 0.01183 0.01135 1.64463 A31 1.28473 0.00685 0.00000 -0.04432 -0.04503 1.23970 A32 1.97897 -0.00012 0.00000 0.05215 0.05220 2.03117 A33 1.89739 -0.00142 0.00000 -0.03190 -0.03358 1.86380 A34 1.93567 -0.00116 0.00000 0.01919 0.01954 1.95521 A35 1.86938 -0.00179 0.00000 -0.04002 -0.04036 1.82902 A36 2.25532 0.00042 0.00000 0.01299 0.01276 2.26808 D1 0.00255 -0.00009 0.00000 -0.00184 -0.00142 0.00112 D2 -3.10309 0.00042 0.00000 0.03215 0.03291 -3.07018 D3 3.11042 -0.00058 0.00000 -0.03352 -0.03255 3.07787 D4 0.00479 -0.00007 0.00000 0.00048 0.00178 0.00657 D5 -0.02206 -0.00031 0.00000 -0.01839 -0.01864 -0.04070 D6 3.13609 -0.00004 0.00000 -0.00260 -0.00272 3.13337 D7 -3.13321 0.00024 0.00000 0.01046 0.01002 -3.12320 D8 0.02494 0.00051 0.00000 0.02624 0.02594 0.05087 D9 1.47998 -0.00158 0.00000 -0.19612 -0.19669 1.28329 D10 -1.81774 -0.00376 0.00000 -0.09495 -0.09464 -1.91238 D11 -0.09541 -0.00048 0.00000 -0.04629 -0.04514 -0.14055 D12 -1.69442 -0.00210 0.00000 -0.22705 -0.22721 -1.92163 D13 1.29105 -0.00428 0.00000 -0.12588 -0.12517 1.16588 D14 3.01338 -0.00099 0.00000 -0.07723 -0.07567 2.93771 D15 0.01854 0.00044 0.00000 0.02096 0.02066 0.03920 D16 -3.13759 0.00007 0.00000 0.00403 0.00399 -3.13360 D17 3.12880 -0.00011 0.00000 -0.00859 -0.00912 3.11968 D18 -0.02733 -0.00048 0.00000 -0.02552 -0.02579 -0.05312 D19 -1.67525 0.00000 0.00000 0.10475 0.10462 -1.57063 D20 1.97458 0.00355 0.00000 0.10311 0.10291 2.07749 D21 0.11368 0.00097 0.00000 0.06621 0.06747 0.18116 D22 1.50126 0.00054 0.00000 0.13792 0.13826 1.63952 D23 -1.13209 0.00409 0.00000 0.13628 0.13655 -0.99554 D24 -2.99299 0.00150 0.00000 0.09938 0.10111 -2.89188 D25 -0.02048 -0.00038 0.00000 -0.02004 -0.02009 -0.04057 D26 3.11956 -0.00046 0.00000 -0.02350 -0.02345 3.09610 D27 3.13574 -0.00001 0.00000 -0.00290 -0.00310 3.13264 D28 -0.00741 -0.00009 0.00000 -0.00636 -0.00646 -0.01387 D29 0.00075 -0.00003 0.00000 -0.00064 -0.00050 0.00024 D30 3.14002 -0.00006 0.00000 -0.00308 -0.00304 3.13698 D31 -3.13929 0.00005 0.00000 0.00281 0.00282 -3.13646 D32 -0.00001 0.00002 0.00000 0.00037 0.00029 0.00028 D33 0.02056 0.00038 0.00000 0.01985 0.01984 0.04040 D34 -3.13774 0.00010 0.00000 0.00379 0.00352 -3.13422 D35 -3.11872 0.00040 0.00000 0.02230 0.02241 -3.09630 D36 0.00617 0.00013 0.00000 0.00624 0.00609 0.01226 D37 0.10401 0.00117 0.00000 0.05317 0.05234 0.15635 D38 -1.74854 -0.00008 0.00000 0.05760 0.05845 -1.69009 D39 1.90083 0.00147 0.00000 0.00472 0.00562 1.90645 D40 -2.01696 0.00090 0.00000 0.04703 0.04411 -1.97285 D41 2.41368 -0.00034 0.00000 0.05145 0.05021 2.46389 D42 -0.22013 0.00120 0.00000 -0.00142 -0.00262 -0.22275 D43 2.21657 0.00094 0.00000 0.05551 0.05470 2.27127 D44 0.36403 -0.00031 0.00000 0.05994 0.06080 0.42483 D45 -2.26979 0.00124 0.00000 0.00706 0.00797 -2.26181 D46 -0.10682 -0.00129 0.00000 -0.05741 -0.05726 -0.16408 D47 1.80087 0.00085 0.00000 -0.01761 -0.01759 1.78328 D48 -1.93997 -0.00181 0.00000 -0.02154 -0.02195 -1.96192 D49 2.02071 -0.00124 0.00000 -0.05242 -0.05253 1.96818 D50 -2.35480 0.00090 0.00000 -0.01262 -0.01286 -2.36765 D51 0.18756 -0.00176 0.00000 -0.01655 -0.01722 0.17034 D52 -2.22467 -0.00115 0.00000 -0.05788 -0.05783 -2.28249 D53 -0.31699 0.00098 0.00000 -0.01808 -0.01815 -0.33514 D54 2.22537 -0.00167 0.00000 -0.02202 -0.02252 2.20285 Item Value Threshold Converged? Maximum Force 0.037758 0.000450 NO RMS Force 0.005084 0.000300 NO Maximum Displacement 0.226872 0.001800 NO RMS Displacement 0.066584 0.001200 NO Predicted change in Energy=-1.279807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763123 0.189597 -0.108623 2 6 0 -1.669046 -1.231113 -0.105562 3 6 0 -2.882225 -1.972373 0.022695 4 6 0 -4.119528 -1.364407 0.095653 5 6 0 -4.206177 0.041985 0.092792 6 6 0 -3.050025 0.791495 0.016626 7 6 0 -0.659947 1.079012 -0.152882 8 6 0 -0.480470 -2.032282 -0.137760 9 1 0 -2.818903 -3.061677 0.033667 10 1 0 -5.027660 -1.962909 0.150682 11 1 0 -5.179657 0.526305 0.145803 12 1 0 -3.108849 1.880719 0.020886 13 1 0 -0.076568 1.243780 -1.036309 14 1 0 -0.048769 -2.345527 -1.074607 15 1 0 -0.411383 1.659822 0.716982 16 1 0 -0.324969 -2.685859 0.711537 17 16 0 1.537241 -0.847533 0.182405 18 8 0 2.042709 -1.003914 1.497938 19 8 0 2.207040 -0.927487 -1.067498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423824 0.000000 3 C 2.437981 1.427487 0.000000 4 C 2.830071 2.462340 1.380531 0.000000 5 C 2.455783 2.845550 2.411514 1.409061 0.000000 6 C 1.426214 2.452137 2.768964 2.407903 1.379947 7 C 1.417750 2.521348 3.778929 4.242731 3.702908 8 C 2.565696 1.433744 2.407854 3.707193 4.270437 9 H 3.421359 2.166223 1.091198 2.139204 3.400109 10 H 3.918893 3.446951 2.149270 1.089007 2.167438 11 H 3.442500 3.933966 3.396578 2.168221 1.088595 12 H 2.165097 3.431110 3.859752 3.399692 2.142485 13 H 2.194623 3.086644 4.397367 4.942621 4.446667 14 H 3.209204 2.192320 3.061338 4.347780 4.934276 15 H 2.161108 3.258189 4.447464 4.825178 4.172226 16 H 3.318011 2.142541 2.742832 4.065001 4.784115 17 S 3.471706 3.241965 4.563163 5.680997 5.812583 18 O 4.299985 4.049687 5.231561 6.330050 6.489755 19 O 4.234326 4.005191 5.308571 6.447425 6.589044 6 7 8 9 10 6 C 0.000000 7 C 2.413270 0.000000 8 C 3.821016 3.116504 0.000000 9 H 3.860135 4.673457 2.560724 0.000000 10 H 3.393487 5.331262 4.556857 2.469735 0.000000 11 H 2.149964 4.563165 5.358091 4.296434 2.493856 12 H 1.090819 2.582644 4.716474 4.950910 4.297925 13 H 3.186641 1.071411 3.420981 5.215573 6.017069 14 H 4.476521 3.598692 1.078040 3.068352 5.141701 15 H 2.864773 1.075076 3.790381 5.343746 5.895328 16 H 4.472228 3.877330 1.082889 2.611600 4.790879 17 S 4.874106 2.941366 2.361630 4.888818 6.659054 18 O 5.599440 3.790533 3.177969 5.478481 7.261191 19 O 5.636219 3.616929 3.050852 5.570228 7.409248 11 12 13 14 15 11 H 0.000000 12 H 2.477557 0.000000 13 H 5.287123 3.273848 0.000000 14 H 6.005234 5.331543 3.589619 0.000000 15 H 4.934323 2.794578 1.832818 4.402738 0.000000 16 H 5.848594 5.392645 4.307984 1.839137 4.346543 17 S 6.856055 5.390325 2.909164 2.517835 3.220208 18 O 7.505492 6.086160 3.995732 3.576618 3.705125 19 O 7.625543 6.109769 3.151228 2.664500 4.090804 16 17 18 19 16 H 0.000000 17 S 2.669691 0.000000 18 O 3.008864 1.417949 0.000000 19 O 3.559200 1.420310 2.571829 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018557 0.810019 -0.108664 2 6 0 -0.817887 -0.598719 -0.158309 3 6 0 -1.968864 -1.433878 -0.033885 4 6 0 -3.246521 -0.924432 0.084108 5 6 0 -3.438704 0.470595 0.133300 6 6 0 -2.344081 1.307859 0.062294 7 6 0 0.013421 1.781586 -0.141775 8 6 0 0.426594 -1.305795 -0.241584 9 1 0 -1.823601 -2.514967 -0.063165 10 1 0 -4.105691 -1.591664 0.134738 11 1 0 -4.444478 0.877532 0.221962 12 1 0 -2.484526 2.388687 0.106707 13 1 0 0.563643 2.020378 -1.029556 14 1 0 0.860395 -1.553032 -1.197022 15 1 0 0.236246 2.349384 0.743517 16 1 0 0.649006 -1.974450 0.580658 17 16 0 2.355932 0.016978 0.082796 18 8 0 2.899876 -0.145652 1.382125 19 8 0 3.002835 0.031037 -1.181561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3074648 0.5234972 0.4733067 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 325.7267180042 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.011094 0.000393 -0.005333 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.812091279613E-01 A.U. after 21 cycles NFock= 20 Conv=0.33D-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 0.013300179 0.011181399 -0.006202405 2 6 0.012424054 -0.010846194 -0.007836284 3 6 -0.010255215 -0.001242185 0.009287460 4 6 0.005330179 -0.009125068 -0.000006859 5 6 0.004410464 0.009987100 -0.000109616 6 6 -0.011363521 0.000164991 0.009381410 7 6 0.011931903 -0.023437791 0.003461795 8 6 0.014282735 0.018666387 0.003676998 9 1 0.000078697 -0.000107038 -0.000281719 10 1 -0.000222362 0.000029329 -0.000639222 11 1 -0.000191746 -0.000082060 -0.000539199 12 1 0.000124122 0.000120245 -0.000255408 13 1 0.004669464 -0.006348975 0.001067359 14 1 0.002031040 0.004587629 -0.000599177 15 1 -0.006220352 0.009567808 -0.003796555 16 1 -0.003775230 -0.006917080 -0.003771977 17 16 -0.037734230 0.005399437 -0.003297596 18 8 -0.000139466 -0.001235385 0.000751270 19 8 0.001319285 -0.000362548 -0.000290275 ------------------------------------------------------------------- Cartesian Forces: Max 0.037734230 RMS 0.008749095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021578062 RMS 0.004048971 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 --- -0.06691 -0.01207 0.00367 0.00423 0.00888 Eigenvalues --- 0.01051 0.01142 0.01239 0.01742 0.02173 Eigenvalues --- 0.02194 0.02643 0.02670 0.02777 0.02948 Eigenvalues --- 0.03366 0.03438 0.03523 0.04100 0.04407 Eigenvalues --- 0.04845 0.04958 0.05123 0.06133 0.08651 Eigenvalues --- 0.10563 0.10905 0.11255 0.11267 0.12863 Eigenvalues --- 0.15031 0.15283 0.16435 0.22800 0.25712 Eigenvalues --- 0.25779 0.26207 0.26489 0.27034 0.27150 Eigenvalues --- 0.27768 0.28122 0.38802 0.39965 0.47192 Eigenvalues --- 0.50054 0.51310 0.52520 0.53418 0.54325 Eigenvalues --- 0.68157 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.61489 -0.58267 0.21377 0.19387 -0.16571 A31 A23 D19 A29 D44 1 0.15899 0.15562 -0.14467 0.12257 -0.07592 RFO step: Lambda0=4.503824812D-03 Lambda=-3.75373100D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.07895862 RMS(Int)= 0.00773796 Iteration 2 RMS(Cart)= 0.00771395 RMS(Int)= 0.00097104 Iteration 3 RMS(Cart)= 0.00010012 RMS(Int)= 0.00096620 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00096620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69064 0.00635 0.00000 0.00754 0.00723 2.69786 R2 2.69515 0.00754 0.00000 0.05006 0.05002 2.74517 R3 2.67916 -0.00955 0.00000 -0.04406 -0.04419 2.63497 R4 2.69756 0.00678 0.00000 0.04616 0.04612 2.74368 R5 2.70938 -0.00962 0.00000 -0.04822 -0.04834 2.66104 R6 2.60883 -0.00463 0.00000 -0.04047 -0.04043 2.56840 R7 2.06206 0.00011 0.00000 0.00038 0.00038 2.06244 R8 2.66274 0.00800 0.00000 0.04639 0.04649 2.70923 R9 2.05793 0.00014 0.00000 0.00091 0.00091 2.05884 R10 2.60772 -0.00506 0.00000 -0.04199 -0.04194 2.56578 R11 2.05715 0.00011 0.00000 0.00070 0.00070 2.05785 R12 2.06135 0.00011 0.00000 0.00035 0.00035 2.06170 R13 2.02467 0.00069 0.00000 0.00946 0.00946 2.03413 R14 2.03160 0.00066 0.00000 0.01182 0.01182 2.04342 R15 5.55838 -0.02158 0.00000 -0.11771 -0.11757 5.44080 R16 2.03720 0.00000 0.00000 0.00141 0.00141 2.03861 R17 2.04636 0.00067 0.00000 0.00835 0.00835 2.05472 R18 4.46283 -0.02154 0.00000 -0.05934 -0.05922 4.40361 R19 2.67954 0.00078 0.00000 0.00130 0.00130 2.68083 R20 2.68400 0.00090 0.00000 0.00464 0.00464 2.68864 A1 2.07206 -0.00098 0.00000 -0.00718 -0.00708 2.06498 A2 2.18294 -0.00051 0.00000 0.00025 -0.00117 2.18177 A3 2.02650 0.00144 0.00000 0.00481 0.00545 2.03195 A4 2.05125 -0.00068 0.00000 -0.00447 -0.00443 2.04682 A5 2.22976 -0.00147 0.00000 -0.01172 -0.01313 2.21663 A6 2.00027 0.00210 0.00000 0.01376 0.01434 2.01461 A7 2.13858 -0.00053 0.00000 0.00024 -0.00004 2.13854 A8 2.06004 0.00015 0.00000 -0.01577 -0.01573 2.04431 A9 2.08415 0.00036 0.00000 0.01493 0.01497 2.09912 A10 2.08812 0.00134 0.00000 0.00448 0.00440 2.09253 A11 2.10370 -0.00054 0.00000 0.01233 0.01236 2.11606 A12 2.09136 -0.00080 0.00000 -0.01683 -0.01679 2.07456 A13 2.08370 0.00126 0.00000 0.00409 0.00402 2.08772 A14 2.09319 -0.00077 0.00000 -0.01703 -0.01699 2.07620 A15 2.10629 -0.00049 0.00000 0.01293 0.01297 2.11926 A16 2.13130 -0.00045 0.00000 0.00118 0.00093 2.13223 A17 2.06055 0.00005 0.00000 -0.01646 -0.01639 2.04416 A18 2.09088 0.00039 0.00000 0.01482 0.01488 2.10576 A19 2.14826 0.00059 0.00000 0.02051 0.01767 2.16593 A20 2.08698 -0.00092 0.00000 -0.01664 -0.01912 2.06786 A21 1.73837 -0.00138 0.00000 -0.00486 -0.00524 1.73313 A22 2.04675 0.00024 0.00000 -0.00474 0.00050 2.04725 A23 1.35716 -0.00254 0.00000 -0.11382 -0.11234 1.24482 A24 1.65983 0.00589 0.00000 0.13925 0.13919 1.79902 A25 2.11047 0.00041 0.00000 0.03251 0.03163 2.14210 A26 2.02494 -0.00109 0.00000 -0.01738 -0.01733 2.00761 A27 2.00965 -0.00107 0.00000 -0.01554 -0.01633 1.99332 A28 2.03610 -0.00023 0.00000 -0.01051 -0.00944 2.02666 A29 1.49216 -0.00034 0.00000 -0.05645 -0.05574 1.43642 A30 1.64463 0.00338 0.00000 0.06290 0.06357 1.70820 A31 1.23970 0.00388 0.00000 0.00924 0.00777 1.24747 A32 2.03117 0.00102 0.00000 0.05681 0.05665 2.08781 A33 1.86380 -0.00164 0.00000 -0.05323 -0.05331 1.81050 A34 1.95521 -0.00034 0.00000 0.02633 0.02578 1.98099 A35 1.82902 -0.00165 0.00000 -0.04832 -0.04852 1.78050 A36 2.26808 0.00023 0.00000 0.00458 0.00483 2.27292 D1 0.00112 -0.00034 0.00000 -0.00857 -0.00855 -0.00743 D2 -3.07018 0.00070 0.00000 0.03566 0.03538 -3.03479 D3 3.07787 -0.00130 0.00000 -0.04927 -0.04920 3.02867 D4 0.00657 -0.00025 0.00000 -0.00504 -0.00527 0.00130 D5 -0.04070 -0.00041 0.00000 -0.01806 -0.01806 -0.05876 D6 3.13337 0.00001 0.00000 -0.00184 -0.00196 3.13141 D7 -3.12320 0.00053 0.00000 0.01915 0.01931 -3.10389 D8 0.05087 0.00095 0.00000 0.03537 0.03540 0.08627 D9 1.28329 -0.00504 0.00000 -0.19797 -0.19824 1.08505 D10 -1.91238 -0.00705 0.00000 -0.21759 -0.21654 -2.12892 D11 -0.14055 -0.00118 0.00000 -0.06030 -0.06036 -0.20091 D12 -1.92163 -0.00606 0.00000 -0.23811 -0.23861 -2.16024 D13 1.16588 -0.00806 0.00000 -0.25774 -0.25691 0.90897 D14 2.93771 -0.00219 0.00000 -0.10045 -0.10073 2.83698 D15 0.03920 0.00088 0.00000 0.03022 0.03026 0.06946 D16 -3.13360 0.00018 0.00000 0.00823 0.00848 -3.12512 D17 3.11968 -0.00015 0.00000 -0.00915 -0.00959 3.11009 D18 -0.05312 -0.00086 0.00000 -0.03115 -0.03137 -0.08449 D19 -1.57063 0.00308 0.00000 0.15288 0.15326 -1.41737 D20 2.07749 0.00507 0.00000 0.14693 0.14648 2.22397 D21 0.18116 0.00213 0.00000 0.08749 0.08691 0.26807 D22 1.63952 0.00419 0.00000 0.19660 0.19712 1.83663 D23 -0.99554 0.00618 0.00000 0.19065 0.19033 -0.80521 D24 -2.89188 0.00324 0.00000 0.13121 0.13077 -2.76111 D25 -0.04057 -0.00072 0.00000 -0.02535 -0.02551 -0.06607 D26 3.09610 -0.00088 0.00000 -0.02961 -0.02974 3.06636 D27 3.13264 -0.00001 0.00000 -0.00253 -0.00252 3.13012 D28 -0.01387 -0.00016 0.00000 -0.00679 -0.00676 -0.02063 D29 0.00024 -0.00010 0.00000 -0.00235 -0.00233 -0.00209 D30 3.13698 -0.00010 0.00000 -0.00335 -0.00328 3.13370 D31 -3.13646 0.00006 0.00000 0.00180 0.00173 -3.13474 D32 0.00028 0.00006 0.00000 0.00080 0.00077 0.00105 D33 0.04040 0.00068 0.00000 0.02412 0.02425 0.06464 D34 -3.13422 0.00025 0.00000 0.00705 0.00702 -3.12720 D35 -3.09630 0.00068 0.00000 0.02521 0.02531 -3.07100 D36 0.01226 0.00025 0.00000 0.00815 0.00808 0.02034 D37 0.15635 0.00187 0.00000 0.07117 0.07155 0.22790 D38 -1.69009 0.00086 0.00000 0.04968 0.04953 -1.64056 D39 1.90645 0.00151 0.00000 0.03667 0.03686 1.94331 D40 -1.97285 0.00122 0.00000 0.05669 0.05439 -1.91846 D41 2.46389 0.00021 0.00000 0.03520 0.03237 2.49626 D42 -0.22275 0.00086 0.00000 0.02218 0.01971 -0.20304 D43 2.27127 0.00211 0.00000 0.08800 0.09087 2.36214 D44 0.42483 0.00110 0.00000 0.06651 0.06885 0.49368 D45 -2.26181 0.00175 0.00000 0.05349 0.05618 -2.20563 D46 -0.16408 -0.00209 0.00000 -0.07767 -0.07810 -0.24218 D47 1.78328 0.00027 0.00000 -0.01800 -0.01819 1.76509 D48 -1.96192 -0.00155 0.00000 -0.03634 -0.03679 -1.99871 D49 1.96818 -0.00202 0.00000 -0.07281 -0.07212 1.89606 D50 -2.36765 0.00034 0.00000 -0.01314 -0.01221 -2.37986 D51 0.17034 -0.00148 0.00000 -0.03148 -0.03081 0.13953 D52 -2.28249 -0.00244 0.00000 -0.08903 -0.08959 -2.37208 D53 -0.33514 -0.00008 0.00000 -0.02936 -0.02968 -0.36482 D54 2.20285 -0.00189 0.00000 -0.04770 -0.04828 2.15457 Item Value Threshold Converged? Maximum Force 0.021578 0.000450 NO RMS Force 0.004049 0.000300 NO Maximum Displacement 0.268608 0.001800 NO RMS Displacement 0.083112 0.001200 NO Predicted change in Energy=-2.302851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740283 0.184435 -0.162337 2 6 0 -1.652187 -1.240493 -0.162465 3 6 0 -2.883223 -1.983219 0.039769 4 6 0 -4.094425 -1.375662 0.145228 5 6 0 -4.178909 0.055491 0.138416 6 6 0 -3.044914 0.794097 0.028813 7 6 0 -0.650839 1.053223 -0.213054 8 6 0 -0.478522 -2.017067 -0.211085 9 1 0 -2.810741 -3.072101 0.055053 10 1 0 -5.012627 -1.956325 0.227231 11 1 0 -5.157779 0.526231 0.216302 12 1 0 -3.088358 1.884217 0.035302 13 1 0 0.044735 1.101639 -1.033117 14 1 0 0.045422 -2.225382 -1.130797 15 1 0 -0.525550 1.770354 0.586510 16 1 0 -0.391242 -2.768180 0.570231 17 16 0 1.471176 -0.832987 0.265242 18 8 0 1.946351 -1.033648 1.586783 19 8 0 2.161608 -0.886989 -0.977599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427648 0.000000 3 C 2.458837 1.451892 0.000000 4 C 2.840860 2.465253 1.359139 0.000000 5 C 2.460483 2.855596 2.417617 1.433661 0.000000 6 C 1.452683 2.473021 2.782040 2.413064 1.357754 7 C 1.394365 2.503276 3.777227 4.229201 3.683244 8 C 2.537918 1.408162 2.417986 3.689595 4.255645 9 H 3.434845 2.178153 1.091399 2.129292 3.414772 10 H 3.929739 3.457866 2.137809 1.089489 2.179535 11 H 3.455354 3.943850 3.391476 2.180131 1.088967 12 H 2.178447 3.444636 3.872875 3.413366 2.131707 13 H 2.187649 3.020457 4.386384 4.965699 4.506227 14 H 3.151805 2.188504 3.163199 4.414589 4.965709 15 H 2.133422 3.300829 4.466190 4.777972 4.060613 16 H 3.327837 2.112026 2.665994 3.979108 4.744049 17 S 3.395797 3.178740 4.509397 5.593283 5.720921 18 O 4.258452 4.006511 5.159431 6.219810 6.387707 19 O 4.127633 3.915921 5.261851 6.374754 6.506606 6 7 8 9 10 6 C 0.000000 7 C 2.420174 0.000000 8 C 3.813996 3.075123 0.000000 9 H 3.873372 4.664264 2.573551 0.000000 10 H 3.387636 5.317558 4.555646 2.474450 0.000000 11 H 2.138014 4.557914 5.342890 4.299138 2.486819 12 H 1.091005 2.587225 4.700210 4.964127 4.299931 13 H 3.281495 1.076416 3.267394 5.172809 6.042890 14 H 4.473492 3.475095 1.078788 3.206375 5.244091 15 H 2.758858 1.081331 3.870779 5.380884 5.843892 16 H 4.474922 3.909482 1.087310 2.492338 4.704673 17 S 4.806076 2.879150 2.330291 4.836592 6.580503 18 O 5.539012 3.786798 3.174816 5.397352 7.150321 19 O 5.562984 3.501259 2.972357 5.528592 7.352872 11 12 13 14 15 11 H 0.000000 12 H 2.481812 0.000000 13 H 5.381291 3.401503 0.000000 14 H 6.038158 5.298035 3.328455 0.000000 15 H 4.810659 2.623886 1.842715 4.386464 0.000000 16 H 5.805022 5.404201 4.211448 1.838152 4.540550 17 S 6.767046 5.312760 2.731894 2.433201 3.296591 18 O 7.401359 6.022402 3.878075 3.524061 3.869531 19 O 7.549571 6.022267 2.904974 2.508587 4.090077 16 17 18 19 16 H 0.000000 17 S 2.703071 0.000000 18 O 3.083232 1.418635 0.000000 19 O 3.528696 1.422767 2.577576 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 -0.981102 0.813008 -0.162119 2 6 0 -0.788195 -0.599299 -0.241839 3 6 0 -1.954516 -1.442080 -0.048437 4 6 0 -3.203543 -0.933708 0.121117 5 6 0 -3.393517 0.485432 0.194153 6 6 0 -2.320861 1.311976 0.095500 7 6 0 0.039298 1.762763 -0.193777 8 6 0 0.437575 -1.281768 -0.362855 9 1 0 -1.801498 -2.521732 -0.094135 10 1 0 -4.073561 -1.585295 0.195209 11 1 0 -4.401679 0.876481 0.322751 12 1 0 -2.444375 2.393910 0.162248 13 1 0 0.704632 1.906100 -1.027717 14 1 0 0.947786 -1.401797 -1.305756 15 1 0 0.135151 2.444588 0.640012 16 1 0 0.603284 -2.063927 0.374038 17 16 0 2.307971 0.019179 0.126441 18 8 0 2.835864 -0.213843 1.422417 19 8 0 2.963121 0.082201 -1.134937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2844273 0.5376218 0.4860717 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 327.0231577454 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010194 0.001574 0.000528 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604473948158E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-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 0.011817027 0.018840855 -0.006629451 2 6 0.010041240 -0.015714260 -0.007574124 3 6 -0.001413811 -0.002435768 0.009561793 4 6 -0.000968531 -0.003272090 0.000125708 5 6 -0.001379027 0.003059352 0.000323093 6 6 -0.001971965 0.002402921 0.009236710 7 6 0.002048497 -0.017391654 0.003086835 8 6 -0.000398264 0.008491311 0.002966214 9 1 0.000320704 -0.000121992 -0.000095155 10 1 -0.000388039 0.000363451 -0.000296543 11 1 -0.000367279 -0.000406315 -0.000211843 12 1 0.000371652 0.000149146 -0.000233847 13 1 0.004934286 -0.007015230 0.005175557 14 1 0.003407454 0.005893430 -0.000248301 15 1 -0.004576759 0.009668082 -0.008815029 16 1 -0.002007156 -0.008140129 -0.006440766 17 16 -0.020881098 0.006360866 -0.000394517 18 8 -0.000566224 -0.001171512 0.000281537 19 8 0.001977294 0.000439537 0.000182129 ------------------------------------------------------------------- Cartesian Forces: Max 0.020881098 RMS 0.006612816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013557003 RMS 0.003428998 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 --- -0.06865 -0.00486 0.00416 0.00855 0.00894 Eigenvalues --- 0.01082 0.01152 0.01242 0.01742 0.02166 Eigenvalues --- 0.02193 0.02642 0.02662 0.02775 0.02954 Eigenvalues --- 0.03361 0.03454 0.03544 0.04103 0.04393 Eigenvalues --- 0.04826 0.04981 0.05117 0.06154 0.08643 Eigenvalues --- 0.10477 0.10905 0.11223 0.11266 0.12585 Eigenvalues --- 0.15018 0.15291 0.16345 0.23057 0.25712 Eigenvalues --- 0.25777 0.26202 0.26489 0.27044 0.27153 Eigenvalues --- 0.27768 0.28120 0.39075 0.39728 0.47152 Eigenvalues --- 0.50054 0.51310 0.52433 0.53421 0.54304 Eigenvalues --- 0.68320 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.59393 -0.57851 0.22735 0.20590 -0.17803 A31 A23 D19 A29 D13 1 0.15803 0.15764 -0.15591 0.11993 0.08665 RFO step: Lambda0=1.136657689D-04 Lambda=-3.07832982D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.06707223 RMS(Int)= 0.00550137 Iteration 2 RMS(Cart)= 0.00719180 RMS(Int)= 0.00060751 Iteration 3 RMS(Cart)= 0.00001525 RMS(Int)= 0.00060739 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69786 0.01278 0.00000 0.03490 0.03452 2.73238 R2 2.74517 0.00425 0.00000 0.01212 0.01206 2.75724 R3 2.63497 -0.01080 0.00000 -0.02939 -0.02957 2.60539 R4 2.74368 0.00403 0.00000 0.00929 0.00926 2.75294 R5 2.66104 -0.00823 0.00000 -0.03199 -0.03214 2.62890 R6 2.56840 0.00216 0.00000 -0.00060 -0.00052 2.56788 R7 2.06244 0.00014 0.00000 -0.00006 -0.00006 2.06239 R8 2.70923 0.00458 0.00000 0.01033 0.01043 2.71965 R9 2.05884 0.00011 0.00000 -0.00009 -0.00009 2.05875 R10 2.56578 0.00231 0.00000 -0.00043 -0.00041 2.56537 R11 2.05785 0.00014 0.00000 0.00000 0.00000 2.05785 R12 2.06170 0.00013 0.00000 0.00003 0.00003 2.06173 R13 2.03413 -0.00107 0.00000 0.00271 0.00271 2.03684 R14 2.04342 -0.00064 0.00000 0.00591 0.00591 2.04933 R15 5.44080 -0.01356 0.00000 -0.24679 -0.24643 5.19437 R16 2.03861 0.00073 0.00000 0.00378 0.00378 2.04239 R17 2.05472 0.00083 0.00000 0.00437 0.00437 2.05909 R18 4.40361 -0.00813 0.00000 -0.00780 -0.00785 4.39576 R19 2.68083 0.00024 0.00000 0.00132 0.00132 2.68215 R20 2.68864 0.00078 0.00000 0.00433 0.00433 2.69297 A1 2.06498 -0.00124 0.00000 -0.00854 -0.00830 2.05668 A2 2.18177 0.00103 0.00000 0.00344 0.00253 2.18430 A3 2.03195 0.00011 0.00000 0.00307 0.00345 2.03540 A4 2.04682 -0.00063 0.00000 -0.00108 -0.00109 2.04573 A5 2.21663 -0.00048 0.00000 -0.01440 -0.01532 2.20131 A6 2.01461 0.00102 0.00000 0.01384 0.01465 2.02925 A7 2.13854 -0.00036 0.00000 0.00046 0.00030 2.13884 A8 2.04431 -0.00017 0.00000 -0.00335 -0.00328 2.04104 A9 2.09912 0.00051 0.00000 0.00259 0.00264 2.10176 A10 2.09253 0.00118 0.00000 0.00224 0.00226 2.09479 A11 2.11606 -0.00007 0.00000 0.00258 0.00257 2.11863 A12 2.07456 -0.00110 0.00000 -0.00481 -0.00482 2.06974 A13 2.08772 0.00120 0.00000 0.00306 0.00302 2.09073 A14 2.07620 -0.00113 0.00000 -0.00524 -0.00521 2.07098 A15 2.11926 -0.00007 0.00000 0.00219 0.00221 2.12147 A16 2.13223 -0.00020 0.00000 0.00297 0.00282 2.13505 A17 2.04416 -0.00034 0.00000 -0.00429 -0.00422 2.03994 A18 2.10576 0.00054 0.00000 0.00128 0.00137 2.10713 A19 2.16593 0.00096 0.00000 0.01962 0.01912 2.18505 A20 2.06786 -0.00043 0.00000 -0.01142 -0.01338 2.05448 A21 1.73313 -0.00175 0.00000 0.00501 0.00378 1.73691 A22 2.04725 -0.00059 0.00000 -0.01160 -0.01037 2.03688 A23 1.24482 -0.00292 0.00000 -0.04562 -0.04401 1.20081 A24 1.79902 0.00588 0.00000 0.09285 0.09267 1.89169 A25 2.14210 0.00049 0.00000 0.01447 0.01372 2.15581 A26 2.00761 0.00056 0.00000 0.01145 0.01208 2.01970 A27 1.99332 -0.00410 0.00000 -0.06007 -0.06016 1.93317 A28 2.02666 -0.00108 0.00000 -0.01736 -0.01737 2.00929 A29 1.43642 0.00045 0.00000 -0.00834 -0.00904 1.42739 A30 1.70820 0.00374 0.00000 0.05031 0.05178 1.75997 A31 1.24747 0.00408 0.00000 0.03854 0.03767 1.28514 A32 2.08781 0.00140 0.00000 0.03199 0.03179 2.11961 A33 1.81050 -0.00215 0.00000 -0.03875 -0.03878 1.77171 A34 1.98099 -0.00022 0.00000 0.01261 0.01202 1.99301 A35 1.78050 -0.00147 0.00000 -0.01985 -0.01958 1.76092 A36 2.27292 0.00004 0.00000 -0.00534 -0.00527 2.26764 D1 -0.00743 -0.00048 0.00000 -0.00879 -0.00925 -0.01668 D2 -3.03479 0.00050 0.00000 0.00846 0.00769 -3.02711 D3 3.02867 -0.00167 0.00000 -0.03253 -0.03343 2.99524 D4 0.00130 -0.00069 0.00000 -0.01529 -0.01650 -0.01519 D5 -0.05876 -0.00009 0.00000 -0.00124 -0.00099 -0.05975 D6 3.13141 -0.00002 0.00000 -0.00019 -0.00018 3.13123 D7 -3.10389 0.00093 0.00000 0.02038 0.02109 -3.08280 D8 0.08627 0.00100 0.00000 0.02143 0.02191 0.10818 D9 1.08505 -0.00659 0.00000 -0.09979 -0.10006 0.98499 D10 -2.12892 -0.00765 0.00000 -0.15763 -0.15693 -2.28586 D11 -0.20091 -0.00188 0.00000 -0.04744 -0.04814 -0.24905 D12 -2.16024 -0.00783 0.00000 -0.12377 -0.12462 -2.28486 D13 0.90897 -0.00890 0.00000 -0.18161 -0.18149 0.72748 D14 2.83698 -0.00313 0.00000 -0.07142 -0.07270 2.76429 D15 0.06946 0.00078 0.00000 0.01379 0.01420 0.08366 D16 -3.12512 0.00034 0.00000 0.00732 0.00751 -3.11761 D17 3.11009 -0.00018 0.00000 -0.00320 -0.00292 3.10717 D18 -0.08449 -0.00062 0.00000 -0.00968 -0.00962 -0.09410 D19 -1.41737 0.00502 0.00000 0.11329 0.11314 -1.30423 D20 2.22397 0.00541 0.00000 0.09967 0.09913 2.32310 D21 0.26807 0.00300 0.00000 0.06809 0.06633 0.33440 D22 1.83663 0.00609 0.00000 0.13106 0.13081 1.96744 D23 -0.80521 0.00648 0.00000 0.11745 0.11679 -0.68842 D24 -2.76111 0.00407 0.00000 0.08586 0.08399 -2.67712 D25 -0.06607 -0.00056 0.00000 -0.00853 -0.00862 -0.07470 D26 3.06636 -0.00056 0.00000 -0.00742 -0.00758 3.05878 D27 3.13012 -0.00008 0.00000 -0.00168 -0.00153 3.12860 D28 -0.02063 -0.00008 0.00000 -0.00057 -0.00049 -0.02111 D29 -0.00209 -0.00012 0.00000 -0.00229 -0.00249 -0.00457 D30 3.13370 0.00005 0.00000 0.00122 0.00120 3.13490 D31 -3.13474 -0.00013 0.00000 -0.00341 -0.00354 -3.13827 D32 0.00105 0.00005 0.00000 0.00010 0.00015 0.00120 D33 0.06464 0.00048 0.00000 0.00736 0.00745 0.07210 D34 -3.12720 0.00039 0.00000 0.00613 0.00646 -3.12074 D35 -3.07100 0.00031 0.00000 0.00379 0.00368 -3.06731 D36 0.02034 0.00022 0.00000 0.00256 0.00269 0.02303 D37 0.22790 0.00269 0.00000 0.05864 0.05952 0.28741 D38 -1.64056 0.00118 0.00000 0.03064 0.03037 -1.61019 D39 1.94331 0.00258 0.00000 0.05672 0.05656 1.99988 D40 -1.91846 0.00109 0.00000 0.03831 0.03854 -1.87993 D41 2.49626 -0.00042 0.00000 0.01031 0.00939 2.50565 D42 -0.20304 0.00097 0.00000 0.03639 0.03558 -0.16746 D43 2.36214 0.00356 0.00000 0.07979 0.08158 2.44372 D44 0.49368 0.00206 0.00000 0.05179 0.05243 0.54611 D45 -2.20563 0.00345 0.00000 0.07787 0.07863 -2.12700 D46 -0.24218 -0.00275 0.00000 -0.06351 -0.06429 -0.30646 D47 1.76509 0.00016 0.00000 -0.01785 -0.01812 1.74697 D48 -1.99871 -0.00153 0.00000 -0.03410 -0.03447 -2.03319 D49 1.89606 -0.00252 0.00000 -0.05885 -0.05898 1.83709 D50 -2.37986 0.00038 0.00000 -0.01319 -0.01281 -2.39267 D51 0.13953 -0.00130 0.00000 -0.02944 -0.02916 0.11036 D52 -2.37208 -0.00390 0.00000 -0.08139 -0.08173 -2.45381 D53 -0.36482 -0.00099 0.00000 -0.03573 -0.03556 -0.40038 D54 2.15457 -0.00268 0.00000 -0.05199 -0.05191 2.10265 Item Value Threshold Converged? Maximum Force 0.013557 0.000450 NO RMS Force 0.003429 0.000300 NO Maximum Displacement 0.241700 0.001800 NO RMS Displacement 0.070121 0.001200 NO Predicted change in Energy=-1.641615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710714 0.169852 -0.196012 2 6 0 -1.643341 -1.274489 -0.199300 3 6 0 -2.882094 -1.999728 0.049219 4 6 0 -4.081071 -1.374386 0.183055 5 6 0 -4.148605 0.063167 0.172238 6 6 0 -3.010980 0.790787 0.033387 7 6 0 -0.622936 1.015357 -0.248133 8 6 0 -0.484913 -2.041347 -0.271962 9 1 0 -2.821857 -3.089259 0.068662 10 1 0 -5.006390 -1.938922 0.292447 11 1 0 -5.121714 0.541069 0.274810 12 1 0 -3.042095 1.881326 0.042574 13 1 0 0.130343 1.011696 -1.019052 14 1 0 0.087845 -2.172882 -1.179015 15 1 0 -0.575906 1.821819 0.475372 16 1 0 -0.414977 -2.861210 0.442329 17 16 0 1.376992 -0.781181 0.324870 18 8 0 1.821521 -0.994703 1.655775 19 8 0 2.110584 -0.789333 -0.896837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445915 0.000000 3 C 2.477770 1.456792 0.000000 4 C 2.854287 2.469555 1.358863 0.000000 5 C 2.467855 2.864213 2.423782 1.439179 0.000000 6 C 1.459068 2.487960 2.793535 2.419808 1.357535 7 C 1.378715 2.507390 3.779279 4.225576 3.676101 8 C 2.529378 1.391152 2.418959 3.685678 4.248403 9 H 3.453476 2.180389 1.091368 2.130609 3.421809 10 H 3.942969 3.463147 2.139040 1.089441 2.181423 11 H 3.463293 3.952229 3.394472 2.181817 1.088968 12 H 2.181432 3.460373 3.884356 3.420361 2.132342 13 H 2.185311 3.007422 4.391430 4.987430 4.541836 14 H 3.112798 2.182649 3.218552 4.457879 4.977280 15 H 2.113656 3.343908 4.483786 4.752616 3.993611 16 H 3.357640 2.106715 2.642603 3.964607 4.750253 17 S 3.272568 3.104918 4.438542 5.492035 5.591819 18 O 4.154755 3.940159 5.071005 6.095380 6.241985 19 O 4.001687 3.848881 5.223687 6.312293 6.406803 6 7 8 9 10 6 C 0.000000 7 C 2.415044 0.000000 8 C 3.807261 3.059911 0.000000 9 H 3.884813 4.667278 2.583689 0.000000 10 H 3.391177 5.313629 4.557718 2.479020 0.000000 11 H 2.139121 4.553835 5.335518 4.302455 2.482734 12 H 1.091022 2.585873 4.693130 4.975530 4.302928 13 H 3.320292 1.077849 3.202773 5.168795 6.067306 14 H 4.456004 3.396560 1.080787 3.295878 5.307652 15 H 2.681039 1.084460 3.935840 5.415570 5.814278 16 H 4.499283 3.943065 1.089623 2.446365 4.685526 17 S 4.670155 2.748744 2.326138 4.798250 6.487602 18 O 5.401221 3.693316 3.182966 5.335453 7.026421 19 O 5.439900 3.339140 2.948663 5.527280 7.306659 11 12 13 14 15 11 H 0.000000 12 H 2.484962 0.000000 13 H 5.429518 3.456539 0.000000 14 H 6.051334 5.265492 3.188877 0.000000 15 H 4.727041 2.504585 1.840757 4.374380 0.000000 16 H 5.810072 5.436286 4.175214 1.831771 4.685910 17 S 6.632045 5.166910 2.564111 2.420827 3.257617 18 O 7.243906 5.876115 3.747055 3.525589 3.882500 19 O 7.446398 5.879201 2.679552 2.466841 3.989774 16 17 18 19 16 H 0.000000 17 S 2.747995 0.000000 18 O 3.155666 1.419334 0.000000 19 O 3.530510 1.425058 2.577123 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 -0.918484 0.807122 -0.206102 2 6 0 -0.766862 -0.627912 -0.297521 3 6 0 -1.951440 -1.439860 -0.053066 4 6 0 -3.179446 -0.896939 0.156094 5 6 0 -3.331333 0.532133 0.233042 6 6 0 -2.243890 1.334028 0.101384 7 6 0 0.115410 1.718486 -0.242613 8 6 0 0.431144 -1.317827 -0.452772 9 1 0 -1.826893 -2.523062 -0.100456 10 1 0 -4.065671 -1.521780 0.261267 11 1 0 -4.326483 0.943593 0.394997 12 1 0 -2.338425 2.418349 0.176467 13 1 0 0.839753 1.804753 -1.036114 14 1 0 0.978038 -1.362081 -1.383927 15 1 0 0.140834 2.483367 0.525739 16 1 0 0.574267 -2.171681 0.208839 17 16 0 2.236135 0.016262 0.158074 18 8 0 2.739391 -0.246168 1.458986 19 8 0 2.925088 0.122789 -1.084821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2554637 0.5579033 0.5034564 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 328.5380261446 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002743 0.002296 0.004544 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) = 0.455060985390E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-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 0.004651350 0.005415202 -0.004845315 2 6 0.002702576 -0.003346148 -0.004780954 3 6 -0.003146555 0.000281863 0.008257935 4 6 0.001894645 -0.003044228 -0.000264546 5 6 0.001759122 0.003179171 0.000116763 6 6 -0.003848535 -0.000629503 0.007872911 7 6 0.004611966 -0.010851194 0.002460138 8 6 0.002165800 0.002891616 0.001747210 9 1 0.000210277 0.000041519 -0.000003072 10 1 -0.000170043 0.000317869 -0.000096888 11 1 -0.000170744 -0.000324822 -0.000076903 12 1 0.000112974 -0.000007479 -0.000345086 13 1 0.003158779 -0.004885853 0.004490773 14 1 0.003454776 0.005631571 0.000395665 15 1 -0.001328306 0.007661724 -0.009229143 16 1 -0.001036985 -0.006570957 -0.007071755 17 16 -0.016489906 0.004027620 0.000421401 18 8 -0.000700958 -0.000733624 -0.000031694 19 8 0.002169768 0.000945653 0.000982562 ------------------------------------------------------------------- Cartesian Forces: Max 0.016489906 RMS 0.004378132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010505832 RMS 0.002507619 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 --- -0.06864 0.00056 0.00424 0.00839 0.01041 Eigenvalues --- 0.01112 0.01233 0.01313 0.01741 0.02187 Eigenvalues --- 0.02198 0.02642 0.02691 0.02784 0.02957 Eigenvalues --- 0.03376 0.03479 0.03553 0.04125 0.04399 Eigenvalues --- 0.04831 0.05005 0.05140 0.06171 0.08707 Eigenvalues --- 0.10435 0.10905 0.11191 0.11264 0.12370 Eigenvalues --- 0.15010 0.15295 0.16288 0.23128 0.25714 Eigenvalues --- 0.25777 0.26198 0.26488 0.27089 0.27144 Eigenvalues --- 0.27774 0.28120 0.39296 0.39547 0.47195 Eigenvalues --- 0.50054 0.51316 0.52366 0.53477 0.54294 Eigenvalues --- 0.68412 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.59964 -0.57566 0.22534 0.20525 -0.17698 A31 D19 A23 A29 D44 1 0.16550 -0.15667 0.15272 0.11645 -0.08889 RFO step: Lambda0=7.364317137D-05 Lambda=-2.21343868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.08758098 RMS(Int)= 0.00584617 Iteration 2 RMS(Cart)= 0.00737180 RMS(Int)= 0.00086645 Iteration 3 RMS(Cart)= 0.00001972 RMS(Int)= 0.00086631 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73238 0.00380 0.00000 0.01071 0.00976 2.74215 R2 2.75724 0.00309 0.00000 0.02630 0.02612 2.78336 R3 2.60539 -0.00266 0.00000 -0.01887 -0.01929 2.58610 R4 2.75294 0.00255 0.00000 0.02230 0.02219 2.77513 R5 2.62890 -0.00121 0.00000 -0.01760 -0.01789 2.61101 R6 2.56788 -0.00178 0.00000 -0.01822 -0.01800 2.54988 R7 2.06239 -0.00003 0.00000 0.00001 0.00001 2.06240 R8 2.71965 0.00215 0.00000 0.02194 0.02226 2.74191 R9 2.05875 -0.00003 0.00000 0.00007 0.00007 2.05882 R10 2.56537 -0.00175 0.00000 -0.01842 -0.01832 2.54705 R11 2.05785 0.00000 0.00000 0.00044 0.00044 2.05829 R12 2.06173 -0.00001 0.00000 0.00018 0.00018 2.06191 R13 2.03684 -0.00099 0.00000 -0.00171 -0.00171 2.03513 R14 2.04933 -0.00052 0.00000 0.00390 0.00390 2.05323 R15 5.19437 -0.01051 0.00000 -0.23530 -0.23453 4.95985 R16 2.04239 0.00081 0.00000 0.00522 0.00522 2.04761 R17 2.05909 0.00024 0.00000 0.00271 0.00271 2.06180 R18 4.39576 -0.00589 0.00000 -0.03857 -0.03863 4.35714 R19 2.68215 -0.00014 0.00000 0.00133 0.00133 2.68349 R20 2.69297 0.00027 0.00000 0.00488 0.00488 2.69785 A1 2.05668 -0.00101 0.00000 -0.00852 -0.00794 2.04874 A2 2.18430 0.00064 0.00000 0.00553 0.00326 2.18756 A3 2.03540 0.00027 0.00000 0.00101 0.00248 2.03788 A4 2.04573 -0.00033 0.00000 0.00102 0.00116 2.04689 A5 2.20131 -0.00012 0.00000 -0.00779 -0.01005 2.19126 A6 2.02925 0.00037 0.00000 0.00545 0.00751 2.03677 A7 2.13884 -0.00002 0.00000 -0.00044 -0.00084 2.13800 A8 2.04104 -0.00022 0.00000 -0.00719 -0.00699 2.03405 A9 2.10176 0.00023 0.00000 0.00757 0.00774 2.10951 A10 2.09479 0.00057 0.00000 0.00174 0.00185 2.09664 A11 2.11863 0.00008 0.00000 0.00794 0.00788 2.12651 A12 2.06974 -0.00065 0.00000 -0.00966 -0.00972 2.06002 A13 2.09073 0.00065 0.00000 0.00338 0.00335 2.09408 A14 2.07098 -0.00070 0.00000 -0.01052 -0.01050 2.06048 A15 2.12147 0.00004 0.00000 0.00714 0.00715 2.12862 A16 2.13505 0.00010 0.00000 0.00263 0.00217 2.13722 A17 2.03994 -0.00024 0.00000 -0.00826 -0.00804 2.03190 A18 2.10713 0.00013 0.00000 0.00571 0.00597 2.11310 A19 2.18505 0.00094 0.00000 0.02827 0.02766 2.21272 A20 2.05448 0.00017 0.00000 -0.00170 -0.00182 2.05267 A21 1.73691 -0.00190 0.00000 -0.01918 -0.02142 1.71549 A22 2.03688 -0.00119 0.00000 -0.03180 -0.03180 2.00508 A23 1.20081 -0.00115 0.00000 -0.01133 -0.00890 1.19191 A24 1.89169 0.00399 0.00000 0.07797 0.07826 1.96995 A25 2.15581 0.00070 0.00000 0.01689 0.01617 2.17199 A26 2.01970 0.00067 0.00000 0.01382 0.01501 2.03471 A27 1.93317 -0.00381 0.00000 -0.07708 -0.07805 1.85512 A28 2.00929 -0.00117 0.00000 -0.02355 -0.02391 1.98538 A29 1.42739 0.00038 0.00000 0.00114 0.00061 1.42799 A30 1.75997 0.00310 0.00000 0.06225 0.06467 1.82465 A31 1.28514 0.00339 0.00000 0.04366 0.04151 1.32665 A32 2.11961 0.00142 0.00000 0.04058 0.04015 2.15976 A33 1.77171 -0.00213 0.00000 -0.04950 -0.04954 1.72217 A34 1.99301 0.00024 0.00000 0.01905 0.01808 2.01110 A35 1.76092 -0.00117 0.00000 -0.01667 -0.01590 1.74502 A36 2.26764 -0.00024 0.00000 -0.01244 -0.01238 2.25527 D1 -0.01668 -0.00035 0.00000 -0.00987 -0.01054 -0.02722 D2 -3.02711 0.00041 0.00000 0.00216 0.00123 -3.02588 D3 2.99524 -0.00126 0.00000 -0.02860 -0.02986 2.96538 D4 -0.01519 -0.00050 0.00000 -0.01656 -0.01809 -0.03328 D5 -0.05975 0.00005 0.00000 0.00704 0.00736 -0.05239 D6 3.13123 0.00005 0.00000 0.00481 0.00480 3.13602 D7 -3.08280 0.00085 0.00000 0.02374 0.02486 -3.05794 D8 0.10818 0.00085 0.00000 0.02151 0.02229 0.13047 D9 0.98499 -0.00521 0.00000 -0.10650 -0.10708 0.87791 D10 -2.28586 -0.00608 0.00000 -0.15865 -0.15812 -2.44398 D11 -0.24905 -0.00242 0.00000 -0.07745 -0.07796 -0.32701 D12 -2.28486 -0.00620 0.00000 -0.12566 -0.12699 -2.41185 D13 0.72748 -0.00707 0.00000 -0.17781 -0.17803 0.54945 D14 2.76429 -0.00342 0.00000 -0.09661 -0.09787 2.66641 D15 0.08366 0.00047 0.00000 0.00759 0.00822 0.09188 D16 -3.11761 0.00029 0.00000 0.00671 0.00700 -3.11061 D17 3.10717 -0.00025 0.00000 -0.00423 -0.00380 3.10337 D18 -0.09410 -0.00042 0.00000 -0.00511 -0.00501 -0.09912 D19 -1.30423 0.00503 0.00000 0.14582 0.14575 -1.15848 D20 2.32310 0.00489 0.00000 0.13578 0.13489 2.45800 D21 0.33440 0.00318 0.00000 0.10129 0.09857 0.43297 D22 1.96744 0.00583 0.00000 0.15804 0.15787 2.12531 D23 -0.68842 0.00569 0.00000 0.14800 0.14702 -0.54140 D24 -2.67712 0.00398 0.00000 0.11350 0.11069 -2.56643 D25 -0.07470 -0.00031 0.00000 -0.00178 -0.00189 -0.07659 D26 3.05878 -0.00026 0.00000 0.00035 0.00014 3.05891 D27 3.12860 -0.00011 0.00000 -0.00037 -0.00012 3.12847 D28 -0.02111 -0.00006 0.00000 0.00176 0.00191 -0.01921 D29 -0.00457 -0.00007 0.00000 -0.00173 -0.00201 -0.00658 D30 3.13490 0.00004 0.00000 0.00100 0.00097 3.13588 D31 -3.13827 -0.00012 0.00000 -0.00388 -0.00404 3.14087 D32 0.00120 -0.00001 0.00000 -0.00115 -0.00106 0.00014 D33 0.07210 0.00022 0.00000 -0.00075 -0.00061 0.07149 D34 -3.12074 0.00020 0.00000 0.00117 0.00168 -3.11906 D35 -3.06731 0.00011 0.00000 -0.00354 -0.00369 -3.07100 D36 0.02303 0.00010 0.00000 -0.00162 -0.00140 0.02163 D37 0.28741 0.00318 0.00000 0.09359 0.09501 0.38242 D38 -1.61019 0.00120 0.00000 0.05151 0.05161 -1.55859 D39 1.99988 0.00307 0.00000 0.09640 0.09654 2.09641 D40 -1.87993 0.00142 0.00000 0.05572 0.05648 -1.82344 D41 2.50565 -0.00056 0.00000 0.01364 0.01308 2.51873 D42 -0.16746 0.00131 0.00000 0.05853 0.05801 -0.10945 D43 2.44372 0.00408 0.00000 0.11475 0.11570 2.55942 D44 0.54611 0.00210 0.00000 0.07267 0.07230 0.61841 D45 -2.12700 0.00398 0.00000 0.11756 0.11722 -2.00978 D46 -0.30646 -0.00316 0.00000 -0.09776 -0.09876 -0.40522 D47 1.74697 -0.00042 0.00000 -0.03951 -0.03985 1.70712 D48 -2.03319 -0.00173 0.00000 -0.05659 -0.05703 -2.09022 D49 1.83709 -0.00255 0.00000 -0.08484 -0.08516 1.75193 D50 -2.39267 0.00019 0.00000 -0.02660 -0.02625 -2.41892 D51 0.11036 -0.00113 0.00000 -0.04367 -0.04343 0.06693 D52 -2.45381 -0.00391 0.00000 -0.11323 -0.11349 -2.56729 D53 -0.40038 -0.00117 0.00000 -0.05498 -0.05457 -0.45495 D54 2.10265 -0.00249 0.00000 -0.07206 -0.07176 2.03089 Item Value Threshold Converged? Maximum Force 0.010506 0.000450 NO RMS Force 0.002508 0.000300 NO Maximum Displacement 0.361570 0.001800 NO RMS Displacement 0.090016 0.001200 NO Predicted change in Energy=-1.459145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680309 0.153971 -0.240040 2 6 0 -1.630941 -1.296261 -0.245115 3 6 0 -2.875408 -2.013136 0.061454 4 6 0 -4.053051 -1.378490 0.237802 5 6 0 -4.108679 0.071307 0.221330 6 6 0 -2.981222 0.786568 0.037174 7 6 0 -0.593722 0.983201 -0.307260 8 6 0 -0.485294 -2.060673 -0.355694 9 1 0 -2.817740 -3.102758 0.083757 10 1 0 -4.983303 -1.924862 0.389698 11 1 0 -5.077706 0.548432 0.361660 12 1 0 -2.999251 1.877524 0.042451 13 1 0 0.209749 0.936502 -1.022847 14 1 0 0.141553 -2.101280 -1.238584 15 1 0 -0.601260 1.874456 0.314146 16 1 0 -0.437994 -2.961077 0.258671 17 16 0 1.246380 -0.745229 0.410565 18 8 0 1.630187 -0.974728 1.758354 19 8 0 2.057701 -0.695835 -0.763095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451081 0.000000 3 C 2.493093 1.468533 0.000000 4 C 2.864729 2.471151 1.349340 0.000000 5 C 2.473191 2.868274 2.427224 1.450956 0.000000 6 C 1.472889 2.498224 2.801808 2.424158 1.347839 7 C 1.368508 2.505122 3.784187 4.223936 3.669589 8 C 2.519144 1.381687 2.426709 3.680557 4.243490 9 H 3.464806 2.186340 1.091376 2.126694 3.429306 10 H 3.953212 3.469359 2.135125 1.089479 2.185864 11 H 3.472743 3.956167 3.391441 2.185929 1.089199 12 H 2.188617 3.468123 3.892677 3.427868 2.127264 13 H 2.190311 2.996371 4.403892 5.011974 4.576610 14 H 3.066339 2.185583 3.286323 4.505202 4.991588 15 H 2.105121 3.380304 4.510983 4.743663 3.944863 16 H 3.390514 2.109155 2.622684 3.946347 4.761373 17 S 3.130073 3.002088 4.326500 5.339928 5.420258 18 O 4.028265 3.840862 4.925255 5.896973 6.032512 19 O 3.868911 3.772916 5.172110 6.229694 6.291409 6 7 8 9 10 6 C 0.000000 7 C 2.420219 0.000000 8 C 3.806676 3.046190 0.000000 9 H 3.893040 4.668428 2.592173 0.000000 10 H 3.388872 5.311403 4.561374 2.484090 0.000000 11 H 2.134770 4.554403 5.330316 4.303007 2.475254 12 H 1.091118 2.590112 4.689125 4.983760 4.302927 13 H 3.365772 1.076945 3.148211 5.167774 6.095119 14 H 4.440603 3.304848 1.083550 3.392485 5.380202 15 H 2.631432 1.086525 3.993415 5.453303 5.800243 16 H 4.534525 3.987714 1.091059 2.390368 4.663769 17 S 4.512034 2.624637 2.305697 4.709758 6.340419 18 O 5.227783 3.611927 3.181781 5.207383 6.820133 19 O 5.313068 3.171276 2.914718 5.502759 7.239832 11 12 13 14 15 11 H 0.000000 12 H 2.487640 0.000000 13 H 5.479474 3.509710 0.000000 14 H 6.068148 5.228440 3.046197 0.000000 15 H 4.668957 2.413335 1.823470 4.332346 0.000000 16 H 5.818435 5.478946 4.153671 1.821236 4.838606 17 S 6.455232 5.003971 2.440798 2.403999 3.207152 18 O 7.019016 5.701873 3.661355 3.530834 3.896529 19 O 7.329891 5.730954 2.479299 2.423425 3.851872 16 17 18 19 16 H 0.000000 17 S 2.787502 0.000000 18 O 3.236047 1.420040 0.000000 19 O 3.521906 1.427641 2.572597 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 -0.850588 0.803218 -0.263273 2 6 0 -0.734806 -0.638976 -0.374209 3 6 0 -1.930277 -1.435582 -0.069484 4 6 0 -3.126982 -0.873235 0.199551 5 6 0 -3.249939 0.569718 0.289236 6 6 0 -2.165784 1.350461 0.111145 7 6 0 0.192679 1.687373 -0.315002 8 6 0 0.438832 -1.336764 -0.585693 9 1 0 -1.821602 -2.519975 -0.127643 10 1 0 -4.023524 -1.473791 0.349579 11 1 0 -4.232787 0.987848 0.502621 12 1 0 -2.233748 2.436205 0.195277 13 1 0 0.965200 1.730036 -1.064137 14 1 0 1.027449 -1.285042 -1.493953 15 1 0 0.171469 2.531766 0.368436 16 1 0 0.554490 -2.274348 -0.039827 17 16 0 2.140158 0.005437 0.201851 18 8 0 2.593019 -0.298238 1.513038 19 8 0 2.895945 0.176116 -0.997237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2071512 0.5856526 0.5278042 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 330.4890987891 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.006466 0.004241 0.004130 Ang= -1.00 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) = 0.316953633733E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-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 -0.005455507 0.001188898 -0.001520926 2 6 -0.004227758 -0.001773011 -0.001418844 3 6 0.007095561 -0.000229056 0.004067491 4 6 -0.004196761 0.004988065 0.000480347 5 6 -0.003884987 -0.005527227 0.001048272 6 6 0.007148677 0.000749200 0.003704183 7 6 0.006273822 -0.005258403 0.003127773 8 6 0.003286198 0.000575976 0.000829214 9 1 0.000254479 0.000088906 0.000107611 10 1 -0.000083583 0.000284157 0.000142222 11 1 -0.000094727 -0.000277085 0.000080878 12 1 0.000153081 -0.000070012 -0.000326674 13 1 0.001306477 -0.002806747 0.000840769 14 1 0.001910474 0.004567165 0.000355483 15 1 0.000588037 0.005284304 -0.007751992 16 1 -0.000093853 -0.004133751 -0.006509944 17 16 -0.012049879 0.001703430 0.001201275 18 8 -0.000981498 -0.000342204 0.000176822 19 8 0.003051750 0.000987395 0.001366039 ------------------------------------------------------------------- Cartesian Forces: Max 0.012049879 RMS 0.003536588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006520133 RMS 0.002054582 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 --- -0.06834 0.00024 0.00424 0.00749 0.01061 Eigenvalues --- 0.01122 0.01239 0.01483 0.01741 0.02195 Eigenvalues --- 0.02229 0.02641 0.02698 0.02786 0.02962 Eigenvalues --- 0.03378 0.03492 0.03551 0.04140 0.04398 Eigenvalues --- 0.04846 0.05020 0.05153 0.06194 0.08764 Eigenvalues --- 0.10381 0.10904 0.11123 0.11268 0.12098 Eigenvalues --- 0.15005 0.15287 0.16242 0.23389 0.25714 Eigenvalues --- 0.25777 0.26194 0.26500 0.27085 0.27129 Eigenvalues --- 0.27777 0.28119 0.39100 0.39542 0.47152 Eigenvalues --- 0.50054 0.51316 0.52285 0.53474 0.54289 Eigenvalues --- 0.68376 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.61511 -0.57420 0.21856 0.20130 0.17609 D22 D19 A23 A29 D44 1 -0.16837 -0.15073 0.14708 0.11138 -0.08814 RFO step: Lambda0=1.795802913D-04 Lambda=-1.70579573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.12957112 RMS(Int)= 0.00837830 Iteration 2 RMS(Cart)= 0.01084535 RMS(Int)= 0.00201134 Iteration 3 RMS(Cart)= 0.00004780 RMS(Int)= 0.00201108 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00201108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74215 0.00087 0.00000 0.02617 0.02445 2.76660 R2 2.78336 -0.00267 0.00000 -0.01495 -0.01542 2.76794 R3 2.58610 0.00298 0.00000 0.00409 0.00314 2.58925 R4 2.77513 -0.00260 0.00000 -0.01665 -0.01689 2.75823 R5 2.61101 0.00142 0.00000 -0.00832 -0.00836 2.60265 R6 2.54988 0.00454 0.00000 0.02585 0.02638 2.57626 R7 2.06240 -0.00007 0.00000 -0.00073 -0.00073 2.06167 R8 2.74191 -0.00340 0.00000 -0.01563 -0.01488 2.72703 R9 2.05882 -0.00005 0.00000 -0.00090 -0.00090 2.05792 R10 2.54705 0.00492 0.00000 0.02701 0.02722 2.57427 R11 2.05829 -0.00003 0.00000 -0.00049 -0.00049 2.05780 R12 2.06191 -0.00007 0.00000 -0.00069 -0.00069 2.06123 R13 2.03513 0.00054 0.00000 0.00354 0.00354 2.03867 R14 2.05323 -0.00010 0.00000 0.00441 0.00441 2.05764 R15 4.95985 -0.00652 0.00000 -0.21797 -0.21627 4.74357 R16 2.04761 0.00064 0.00000 0.00371 0.00371 2.05133 R17 2.06180 -0.00026 0.00000 -0.00127 -0.00127 2.06053 R18 4.35714 -0.00366 0.00000 0.02702 0.02640 4.38353 R19 2.68349 -0.00004 0.00000 0.00225 0.00225 2.68573 R20 2.69785 0.00065 0.00000 0.00738 0.00738 2.70523 A1 2.04874 0.00009 0.00000 -0.00419 -0.00277 2.04596 A2 2.18756 0.00008 0.00000 -0.00506 -0.01052 2.17704 A3 2.03788 -0.00025 0.00000 0.00798 0.01173 2.04962 A4 2.04689 0.00045 0.00000 0.00431 0.00439 2.05128 A5 2.19126 -0.00024 0.00000 -0.01964 -0.02432 2.16694 A6 2.03677 -0.00029 0.00000 0.01405 0.01854 2.05530 A7 2.13800 0.00006 0.00000 -0.00118 -0.00201 2.13599 A8 2.03405 -0.00027 0.00000 0.00740 0.00779 2.04184 A9 2.10951 0.00022 0.00000 -0.00569 -0.00533 2.10418 A10 2.09664 -0.00041 0.00000 -0.00077 -0.00048 2.09616 A11 2.12651 0.00051 0.00000 -0.00470 -0.00486 2.12165 A12 2.06002 -0.00010 0.00000 0.00551 0.00535 2.06538 A13 2.09408 -0.00029 0.00000 0.00142 0.00138 2.09546 A14 2.06048 -0.00016 0.00000 0.00470 0.00471 2.06519 A15 2.12862 0.00045 0.00000 -0.00612 -0.00610 2.12252 A16 2.13722 0.00009 0.00000 0.00134 0.00020 2.13742 A17 2.03190 -0.00027 0.00000 0.00728 0.00781 2.03970 A18 2.11310 0.00018 0.00000 -0.00825 -0.00765 2.10545 A19 2.21272 0.00058 0.00000 0.03806 0.03760 2.25031 A20 2.05267 0.00039 0.00000 -0.00012 0.00155 2.05421 A21 1.71549 -0.00217 0.00000 -0.03074 -0.03741 1.67808 A22 2.00508 -0.00117 0.00000 -0.05049 -0.05379 1.95130 A23 1.19191 0.00128 0.00000 0.06718 0.07041 1.26232 A24 1.96995 0.00241 0.00000 0.04776 0.05009 2.02003 A25 2.17199 0.00060 0.00000 0.02071 0.02114 2.19313 A26 2.03471 0.00033 0.00000 0.01835 0.01922 2.05393 A27 1.85512 -0.00284 0.00000 -0.09748 -0.10171 1.75341 A28 1.98538 -0.00086 0.00000 -0.02553 -0.02662 1.95876 A29 1.42799 0.00092 0.00000 0.02684 0.02608 1.45408 A30 1.82465 0.00200 0.00000 0.04693 0.05268 1.87733 A31 1.32665 0.00261 0.00000 0.02875 0.02157 1.34822 A32 2.15976 0.00116 0.00000 0.03960 0.04071 2.20047 A33 1.72217 -0.00164 0.00000 -0.04323 -0.04342 1.67875 A34 2.01110 0.00041 0.00000 0.02930 0.03043 2.04153 A35 1.74502 -0.00057 0.00000 0.00019 0.00097 1.74599 A36 2.25527 -0.00065 0.00000 -0.02865 -0.02944 2.22583 D1 -0.02722 -0.00020 0.00000 -0.01028 -0.01166 -0.03888 D2 -3.02588 0.00053 0.00000 -0.00061 -0.00197 -3.02785 D3 2.96538 -0.00088 0.00000 -0.02006 -0.02284 2.94254 D4 -0.03328 -0.00015 0.00000 -0.01040 -0.01316 -0.04644 D5 -0.05239 0.00012 0.00000 0.01683 0.01726 -0.03513 D6 3.13602 0.00001 0.00000 0.00828 0.00800 -3.13916 D7 -3.05794 0.00071 0.00000 0.02680 0.02944 -3.02850 D8 0.13047 0.00060 0.00000 0.01825 0.02018 0.15065 D9 0.87791 -0.00281 0.00000 -0.08661 -0.08749 0.79042 D10 -2.44398 -0.00435 0.00000 -0.18024 -0.17887 -2.62284 D11 -0.32701 -0.00272 0.00000 -0.14310 -0.14284 -0.46986 D12 -2.41185 -0.00346 0.00000 -0.09727 -0.09981 -2.51165 D13 0.54945 -0.00500 0.00000 -0.19089 -0.19118 0.35827 D14 2.66641 -0.00337 0.00000 -0.15375 -0.15516 2.51126 D15 0.09188 0.00018 0.00000 -0.00146 -0.00010 0.09178 D16 -3.11061 0.00035 0.00000 0.00825 0.00899 -3.10162 D17 3.10337 -0.00048 0.00000 -0.01301 -0.01265 3.09072 D18 -0.09912 -0.00032 0.00000 -0.00330 -0.00357 -0.10268 D19 -1.15848 0.00365 0.00000 0.18140 0.18096 -0.97751 D20 2.45800 0.00374 0.00000 0.15501 0.15220 2.61020 D21 0.43297 0.00303 0.00000 0.15385 0.14705 0.58002 D22 2.12531 0.00432 0.00000 0.19170 0.19171 2.31702 D23 -0.54140 0.00440 0.00000 0.16532 0.16295 -0.37845 D24 -2.56643 0.00370 0.00000 0.16416 0.15780 -2.40863 D25 -0.07659 -0.00004 0.00000 0.00779 0.00735 -0.06924 D26 3.05891 0.00009 0.00000 0.01360 0.01308 3.07199 D27 3.12847 -0.00019 0.00000 -0.00278 -0.00250 3.12598 D28 -0.01921 -0.00006 0.00000 0.00304 0.00323 -0.01598 D29 -0.00658 -0.00002 0.00000 -0.00140 -0.00196 -0.00855 D30 3.13588 0.00006 0.00000 0.00219 0.00229 3.13816 D31 3.14087 -0.00014 0.00000 -0.00696 -0.00747 3.13340 D32 0.00014 -0.00007 0.00000 -0.00338 -0.00322 -0.00308 D33 0.07149 -0.00003 0.00000 -0.01108 -0.01062 0.06087 D34 -3.11906 0.00007 0.00000 -0.00172 -0.00060 -3.11966 D35 -3.07100 -0.00011 0.00000 -0.01480 -0.01501 -3.08601 D36 0.02163 -0.00001 0.00000 -0.00545 -0.00499 0.01664 D37 0.38242 0.00338 0.00000 0.16180 0.16279 0.54521 D38 -1.55859 0.00129 0.00000 0.10906 0.11006 -1.44853 D39 2.09641 0.00347 0.00000 0.17532 0.17545 2.27186 D40 -1.82344 0.00206 0.00000 0.11626 0.11753 -1.70591 D41 2.51873 -0.00004 0.00000 0.06352 0.06480 2.58353 D42 -0.10945 0.00215 0.00000 0.12978 0.13019 0.02074 D43 2.55942 0.00365 0.00000 0.16522 0.16421 2.72363 D44 0.61841 0.00155 0.00000 0.11248 0.11148 0.72989 D45 -2.00978 0.00374 0.00000 0.17874 0.17687 -1.83291 D46 -0.40522 -0.00348 0.00000 -0.16314 -0.16439 -0.56962 D47 1.70712 -0.00115 0.00000 -0.10808 -0.10879 1.59833 D48 -2.09022 -0.00230 0.00000 -0.12235 -0.12238 -2.21260 D49 1.75193 -0.00269 0.00000 -0.13680 -0.13790 1.61402 D50 -2.41892 -0.00036 0.00000 -0.08174 -0.08231 -2.50122 D51 0.06693 -0.00150 0.00000 -0.09602 -0.09589 -0.02896 D52 -2.56729 -0.00347 0.00000 -0.15953 -0.16022 -2.72752 D53 -0.45495 -0.00114 0.00000 -0.10447 -0.10463 -0.55958 D54 2.03089 -0.00229 0.00000 -0.11874 -0.11821 1.91268 Item Value Threshold Converged? Maximum Force 0.006520 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.587911 0.001800 NO RMS Displacement 0.132590 0.001200 NO Predicted change in Energy=-1.435789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660021 0.136799 -0.302048 2 6 0 -1.630885 -1.326876 -0.314662 3 6 0 -2.852706 -2.029266 0.065097 4 6 0 -4.021305 -1.375432 0.320959 5 6 0 -4.062190 0.066980 0.304560 6 6 0 -2.930518 0.778787 0.043102 7 6 0 -0.555820 0.940606 -0.411584 8 6 0 -0.488830 -2.076072 -0.491492 9 1 0 -2.809944 -3.119138 0.089824 10 1 0 -4.940680 -1.916143 0.540750 11 1 0 -5.011542 0.559346 0.509739 12 1 0 -2.946250 1.869415 0.048439 13 1 0 0.273052 0.864086 -1.097854 14 1 0 0.192167 -2.002466 -1.333613 15 1 0 -0.586617 1.912419 0.078556 16 1 0 -0.443988 -3.052810 -0.008884 17 16 0 1.074919 -0.711158 0.544148 18 8 0 1.319077 -0.943079 1.924906 19 8 0 2.041772 -0.598365 -0.505516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464020 0.000000 3 C 2.499826 1.459594 0.000000 4 C 2.872393 2.473960 1.363301 0.000000 5 C 2.478561 2.870107 2.431962 1.443084 0.000000 6 C 1.464731 2.500171 2.809217 2.430572 1.362245 7 C 1.370169 2.511301 3.784580 4.232049 3.683846 8 C 2.510852 1.377263 2.428969 3.691795 4.242083 9 H 3.475200 2.183115 1.090991 2.135728 3.430099 10 H 3.960758 3.468964 2.144453 1.089003 2.181813 11 H 3.474224 3.958069 3.399881 2.181644 1.088940 12 H 2.186135 3.475386 3.899839 3.429146 2.135344 13 H 2.213375 3.006440 4.415236 5.046779 4.625632 14 H 3.011841 2.195041 3.350875 4.569916 5.006573 15 H 2.109475 3.426098 4.546671 4.760862 3.941616 16 H 3.426119 2.116855 2.618213 3.964794 4.787768 17 S 2.985796 2.904830 4.170508 5.144179 5.201230 18 O 3.873046 3.723606 4.694940 5.592786 5.709972 19 O 3.779569 3.749075 5.131179 6.168290 6.193324 6 7 8 9 10 6 C 0.000000 7 C 2.423245 0.000000 8 C 3.794450 3.018480 0.000000 9 H 3.900070 4.670547 2.610265 0.000000 10 H 3.398684 5.319300 4.572753 2.488086 0.000000 11 H 2.143960 4.565923 5.329429 4.307506 2.476697 12 H 1.090755 2.605468 4.679456 4.990587 4.307037 13 H 3.401752 1.078819 3.097203 5.175087 6.131697 14 H 4.402485 3.173530 1.085515 3.505111 5.465054 15 H 2.603891 1.088856 4.030208 5.500898 5.816303 16 H 4.568005 4.015227 1.090385 2.368942 4.670583 17 S 4.302849 2.510191 2.319666 4.593141 6.135099 18 O 4.956316 3.538742 3.223536 5.015135 6.484389 19 O 5.188564 3.020719 2.930489 5.499807 7.182329 11 12 13 14 15 11 H 0.000000 12 H 2.488876 0.000000 13 H 5.532102 3.562104 0.000000 14 H 6.086001 5.172156 2.877368 0.000000 15 H 4.647223 2.360217 1.794986 4.234035 0.000000 16 H 5.846297 5.522038 4.128206 1.806329 4.968048 17 S 6.217746 4.803633 2.412582 2.443914 3.140165 18 O 6.658582 5.442818 3.673839 3.606962 3.898019 19 O 7.219437 5.592600 2.370231 2.465417 3.681523 16 17 18 19 16 H 0.000000 17 S 2.845393 0.000000 18 O 3.361385 1.421230 0.000000 19 O 3.528449 1.431545 2.558919 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 -0.783676 0.804156 -0.354314 2 6 0 -0.712455 -0.651886 -0.489300 3 6 0 -1.888998 -1.423725 -0.101450 4 6 0 -3.059376 -0.832740 0.272103 5 6 0 -3.143386 0.604063 0.377118 6 6 0 -2.050190 1.372670 0.112772 7 6 0 0.288255 1.651211 -0.458370 8 6 0 0.438829 -1.345148 -0.790609 9 1 0 -1.812958 -2.509953 -0.169184 10 1 0 -3.948163 -1.420337 0.497303 11 1 0 -4.093202 1.045737 0.674717 12 1 0 -2.097530 2.458142 0.208980 13 1 0 1.077663 1.658537 -1.193647 14 1 0 1.067207 -1.180711 -1.660347 15 1 0 0.257581 2.578671 0.111264 16 1 0 0.540280 -2.355574 -0.393512 17 16 0 2.019547 -0.015996 0.265581 18 8 0 2.350348 -0.350213 1.606761 19 8 0 2.919945 0.213940 -0.823333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1200288 0.6198247 0.5612694 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 332.3691774329 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.005320 0.008397 0.006433 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) = 0.189212322833E-01 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0006 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 -0.001211057 -0.005799117 -0.001033320 2 6 -0.001582119 0.007064097 -0.000573364 3 6 -0.008544434 0.004855108 0.004860418 4 6 0.008716334 -0.004621277 -0.001762283 5 6 0.008588558 0.005023835 -0.001624487 6 6 -0.007768742 -0.005611825 0.004718452 7 6 0.002123384 -0.002738118 0.003353314 8 6 0.003992985 0.000796363 0.001187281 9 1 0.000012804 0.000329795 0.000017168 10 1 0.000244479 0.000076772 0.000074498 11 1 0.000232028 -0.000066918 -0.000044751 12 1 -0.000048346 -0.000320357 -0.000287917 13 1 -0.000997009 -0.003804032 -0.001681286 14 1 0.000625104 0.004818837 0.001219761 15 1 0.001440684 0.002081123 -0.004380503 16 1 0.000584646 -0.001924722 -0.004665941 17 16 -0.005929842 -0.000036274 -0.002389254 18 8 -0.002415906 -0.000038839 0.000750357 19 8 0.001936449 -0.000084451 0.002261859 ------------------------------------------------------------------- Cartesian Forces: Max 0.008716334 RMS 0.003548921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010330227 RMS 0.002058944 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 --- -0.06784 0.00190 0.00432 0.00657 0.01080 Eigenvalues --- 0.01132 0.01243 0.01508 0.01742 0.02193 Eigenvalues --- 0.02235 0.02642 0.02706 0.02788 0.02962 Eigenvalues --- 0.03374 0.03468 0.03549 0.04150 0.04419 Eigenvalues --- 0.04839 0.05041 0.05162 0.06190 0.08828 Eigenvalues --- 0.10368 0.10892 0.10925 0.11278 0.11777 Eigenvalues --- 0.15001 0.15289 0.16205 0.23657 0.25714 Eigenvalues --- 0.25774 0.26188 0.26510 0.27079 0.27114 Eigenvalues --- 0.27780 0.28120 0.38578 0.39503 0.46942 Eigenvalues --- 0.50055 0.51316 0.52176 0.53466 0.54291 Eigenvalues --- 0.68546 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.62220 -0.56758 0.21705 0.20323 0.18187 D22 D19 A23 A29 D44 1 -0.16507 -0.15099 0.14280 0.10461 -0.08790 RFO step: Lambda0=7.667573475D-05 Lambda=-1.28704972D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14101997 RMS(Int)= 0.00843300 Iteration 2 RMS(Cart)= 0.01071619 RMS(Int)= 0.00216252 Iteration 3 RMS(Cart)= 0.00004899 RMS(Int)= 0.00216223 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00216223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76660 -0.00731 0.00000 -0.03871 -0.04051 2.72609 R2 2.76794 -0.00051 0.00000 0.03339 0.03305 2.80100 R3 2.58925 -0.00007 0.00000 -0.01343 -0.01319 2.57606 R4 2.75823 0.00017 0.00000 0.03479 0.03431 2.79254 R5 2.60265 0.00137 0.00000 -0.00616 -0.00744 2.59521 R6 2.57626 -0.01033 0.00000 -0.05117 -0.05080 2.52547 R7 2.06167 -0.00033 0.00000 0.00003 0.00003 2.06170 R8 2.72703 -0.00016 0.00000 0.03734 0.03823 2.76526 R9 2.05792 -0.00023 0.00000 0.00114 0.00114 2.05906 R10 2.57427 -0.01024 0.00000 -0.05124 -0.05071 2.52356 R11 2.05780 -0.00024 0.00000 0.00144 0.00144 2.05924 R12 2.06123 -0.00032 0.00000 0.00025 0.00025 2.06148 R13 2.03867 0.00057 0.00000 0.00607 0.00607 2.04474 R14 2.05764 -0.00016 0.00000 -0.00048 -0.00048 2.05716 R15 4.74357 -0.00385 0.00000 -0.07315 -0.07307 4.67050 R16 2.05133 -0.00023 0.00000 0.00383 0.00383 2.05516 R17 2.06053 -0.00032 0.00000 0.00056 0.00056 2.06109 R18 4.38353 -0.00496 0.00000 -0.12572 -0.12460 4.25894 R19 2.68573 0.00032 0.00000 0.00404 0.00404 2.68977 R20 2.70523 -0.00036 0.00000 0.00441 0.00441 2.70964 A1 2.04596 -0.00029 0.00000 0.00158 0.00189 2.04785 A2 2.17704 -0.00018 0.00000 -0.01922 -0.02446 2.15258 A3 2.04962 0.00046 0.00000 0.01927 0.02397 2.07359 A4 2.05128 -0.00029 0.00000 0.00397 0.00519 2.05647 A5 2.16694 -0.00002 0.00000 -0.01750 -0.02395 2.14299 A6 2.05530 0.00026 0.00000 0.01308 0.01811 2.07341 A7 2.13599 -0.00011 0.00000 -0.00670 -0.00792 2.12808 A8 2.04184 0.00003 0.00000 -0.01142 -0.01090 2.03094 A9 2.10418 0.00009 0.00000 0.01888 0.01946 2.12364 A10 2.09616 0.00027 0.00000 0.00385 0.00395 2.10011 A11 2.12165 -0.00018 0.00000 0.01367 0.01361 2.13526 A12 2.06538 -0.00009 0.00000 -0.01752 -0.01757 2.04780 A13 2.09546 0.00043 0.00000 0.00521 0.00548 2.10094 A14 2.06519 -0.00017 0.00000 -0.01804 -0.01818 2.04701 A15 2.12252 -0.00026 0.00000 0.01284 0.01271 2.13522 A16 2.13742 0.00000 0.00000 -0.00597 -0.00693 2.13049 A17 2.03970 -0.00002 0.00000 -0.01216 -0.01170 2.02800 A18 2.10545 0.00002 0.00000 0.01835 0.01882 2.12427 A19 2.25031 -0.00069 0.00000 -0.00567 -0.00446 2.24585 A20 2.05421 0.00044 0.00000 0.02516 0.02614 2.08035 A21 1.67808 -0.00094 0.00000 -0.07825 -0.08540 1.59267 A22 1.95130 0.00004 0.00000 -0.02563 -0.02732 1.92397 A23 1.26232 0.00128 0.00000 0.09104 0.09161 1.35393 A24 2.02003 0.00033 0.00000 0.01712 0.02311 2.04315 A25 2.19313 0.00010 0.00000 0.00469 0.00389 2.19702 A26 2.05393 0.00012 0.00000 0.01024 0.01334 2.06727 A27 1.75341 -0.00106 0.00000 -0.07472 -0.08184 1.67157 A28 1.95876 -0.00002 0.00000 -0.01147 -0.01291 1.94585 A29 1.45408 -0.00008 0.00000 0.02352 0.02517 1.47925 A30 1.87733 0.00078 0.00000 0.05105 0.05520 1.93253 A31 1.34822 -0.00044 0.00000 -0.00199 -0.01026 1.33796 A32 2.20047 0.00045 0.00000 0.00957 0.01098 2.21145 A33 1.67875 -0.00013 0.00000 0.00142 0.00277 1.68152 A34 2.04153 0.00115 0.00000 0.03557 0.03934 2.08087 A35 1.74599 -0.00051 0.00000 -0.00656 -0.00657 1.73941 A36 2.22583 -0.00056 0.00000 -0.02826 -0.02959 2.19624 D1 -0.03888 0.00014 0.00000 0.00211 0.00253 -0.03635 D2 -3.02785 0.00051 0.00000 0.00431 0.00582 -3.02203 D3 2.94254 0.00003 0.00000 0.01629 0.01560 2.95814 D4 -0.04644 0.00040 0.00000 0.01849 0.01889 -0.02755 D5 -0.03513 0.00006 0.00000 0.01598 0.01510 -0.02003 D6 -3.13916 0.00008 0.00000 0.00890 0.00832 -3.13084 D7 -3.02850 0.00022 0.00000 0.00636 0.00710 -3.02140 D8 0.15065 0.00024 0.00000 -0.00072 0.00032 0.15097 D9 0.79042 -0.00125 0.00000 -0.09901 -0.09889 0.69153 D10 -2.62284 -0.00221 0.00000 -0.13214 -0.12888 -2.75173 D11 -0.46986 -0.00225 0.00000 -0.15395 -0.14829 -0.61814 D12 -2.51165 -0.00143 0.00000 -0.08630 -0.08757 -2.59922 D13 0.35827 -0.00239 0.00000 -0.11942 -0.11756 0.24071 D14 2.51126 -0.00242 0.00000 -0.14123 -0.13696 2.37429 D15 0.09178 -0.00022 0.00000 -0.01851 -0.01824 0.07354 D16 -3.10162 0.00007 0.00000 -0.00127 -0.00091 -3.10253 D17 3.09072 -0.00059 0.00000 -0.02325 -0.02511 3.06561 D18 -0.10268 -0.00030 0.00000 -0.00602 -0.00778 -0.11046 D19 -0.97751 0.00300 0.00000 0.17635 0.17651 -0.80100 D20 2.61020 0.00246 0.00000 0.16956 0.16735 2.77754 D21 0.58002 0.00216 0.00000 0.15299 0.14950 0.72952 D22 2.31702 0.00342 0.00000 0.17930 0.18091 2.49794 D23 -0.37845 0.00287 0.00000 0.17251 0.17175 -0.20671 D24 -2.40863 0.00258 0.00000 0.15593 0.15390 -2.25473 D25 -0.06924 0.00013 0.00000 0.01724 0.01669 -0.05255 D26 3.07199 0.00021 0.00000 0.02081 0.02084 3.09283 D27 3.12598 -0.00017 0.00000 0.00031 -0.00063 3.12534 D28 -0.01598 -0.00009 0.00000 0.00389 0.00353 -0.01246 D29 -0.00855 0.00005 0.00000 0.00154 0.00171 -0.00683 D30 3.13816 -0.00001 0.00000 -0.00070 -0.00025 3.13791 D31 3.13340 -0.00002 0.00000 -0.00193 -0.00225 3.13115 D32 -0.00308 -0.00009 0.00000 -0.00417 -0.00421 -0.00729 D33 0.06087 -0.00011 0.00000 -0.01802 -0.01748 0.04339 D34 -3.11966 -0.00014 0.00000 -0.01135 -0.01101 -3.13067 D35 -3.08601 -0.00004 0.00000 -0.01581 -0.01551 -3.10152 D36 0.01664 -0.00007 0.00000 -0.00913 -0.00904 0.00761 D37 0.54521 0.00253 0.00000 0.17776 0.17844 0.72365 D38 -1.44853 0.00137 0.00000 0.13428 0.13563 -1.31290 D39 2.27186 0.00200 0.00000 0.17057 0.17029 2.44216 D40 -1.70591 0.00311 0.00000 0.16936 0.17042 -1.53550 D41 2.58353 0.00195 0.00000 0.12588 0.12761 2.71114 D42 0.02074 0.00258 0.00000 0.16217 0.16227 0.18301 D43 2.72363 0.00260 0.00000 0.16423 0.16410 2.88772 D44 0.72989 0.00144 0.00000 0.12075 0.12129 0.85118 D45 -1.83291 0.00207 0.00000 0.15705 0.15595 -1.67696 D46 -0.56962 -0.00210 0.00000 -0.16793 -0.16703 -0.73665 D47 1.59833 -0.00172 0.00000 -0.15551 -0.15618 1.44215 D48 -2.21260 -0.00200 0.00000 -0.17049 -0.16974 -2.38234 D49 1.61402 -0.00200 0.00000 -0.15878 -0.15835 1.45567 D50 -2.50122 -0.00162 0.00000 -0.14637 -0.14750 -2.64872 D51 -0.02896 -0.00190 0.00000 -0.16134 -0.16106 -0.19003 D52 -2.72752 -0.00204 0.00000 -0.16404 -0.16246 -2.88998 D53 -0.55958 -0.00166 0.00000 -0.15163 -0.15160 -0.71118 D54 1.91268 -0.00194 0.00000 -0.16660 -0.16517 1.74751 Item Value Threshold Converged? Maximum Force 0.010330 0.000450 NO RMS Force 0.002059 0.000300 NO Maximum Displacement 0.749535 0.001800 NO RMS Displacement 0.144410 0.001200 NO Predicted change in Energy=-1.137887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645204 0.130087 -0.355160 2 6 0 -1.613794 -1.312064 -0.371133 3 6 0 -2.824460 -2.033379 0.073544 4 6 0 -3.949381 -1.390911 0.401879 5 6 0 -3.994699 0.071667 0.392213 6 6 0 -2.910717 0.778679 0.062918 7 6 0 -0.539316 0.905528 -0.539525 8 6 0 -0.465803 -2.028310 -0.605943 9 1 0 -2.761718 -3.122488 0.087770 10 1 0 -4.859306 -1.917732 0.687785 11 1 0 -4.938080 0.544032 0.664897 12 1 0 -2.917206 1.869539 0.058256 13 1 0 0.282152 0.758965 -1.228367 14 1 0 0.257020 -1.833313 -1.394773 15 1 0 -0.539277 1.927876 -0.165553 16 1 0 -0.423719 -3.066105 -0.273082 17 16 0 0.874005 -0.730162 0.658586 18 8 0 0.922440 -0.943648 2.065017 19 8 0 2.006754 -0.630627 -0.214903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442582 0.000000 3 C 2.501004 1.477750 0.000000 4 C 2.862826 2.461449 1.336419 0.000000 5 C 2.466193 2.857642 2.429451 1.463313 0.000000 6 C 1.482223 2.498323 2.813401 2.429164 1.335409 7 C 1.363190 2.469934 3.772918 4.217632 3.674661 8 C 2.472358 1.373326 2.454585 3.682023 4.226029 9 H 3.467281 2.192249 1.091007 2.123103 3.437376 10 H 3.951171 3.467202 2.128677 1.089608 2.189205 11 H 3.472016 3.945799 3.385282 2.188769 1.089703 12 H 2.194218 3.464946 3.904050 3.437149 2.122466 13 H 2.207415 2.935749 4.375294 5.018520 4.624945 14 H 2.924755 2.195332 3.419283 4.595376 4.989928 15 H 2.119214 3.419658 4.579386 4.792195 3.961887 16 H 3.422632 2.121922 2.636329 3.961331 4.800014 17 S 2.848530 2.754646 3.964756 4.875196 4.941474 18 O 3.688220 3.535964 4.380952 5.167273 5.292201 19 O 3.732983 3.687429 5.039003 6.036058 6.072829 6 7 8 9 10 6 C 0.000000 7 C 2.450015 0.000000 8 C 3.782085 2.935510 0.000000 9 H 3.904091 4.643004 2.636226 0.000000 10 H 3.384980 5.304658 4.581357 2.492254 0.000000 11 H 2.127824 4.574979 5.313495 4.302673 2.463130 12 H 1.090889 2.634581 4.652285 4.994535 4.302497 13 H 3.444157 1.082032 2.952245 5.105198 6.104993 14 H 4.356825 2.977726 1.087543 3.601761 5.524578 15 H 2.645105 1.088601 3.981300 5.523549 5.846327 16 H 4.591342 3.982238 1.090682 2.366355 4.681502 17 S 4.117711 2.471523 2.253732 4.389480 5.855086 18 O 4.654880 3.512808 3.199646 4.714857 6.022807 19 O 5.122973 2.991258 2.867049 5.388814 7.043740 11 12 13 14 15 11 H 0.000000 12 H 2.491769 0.000000 13 H 5.557109 3.622797 0.000000 14 H 6.073143 5.089019 2.597736 0.000000 15 H 4.685524 2.389150 1.780638 4.036288 0.000000 16 H 5.855967 5.539661 4.005245 1.800381 4.996475 17 S 5.950121 4.635959 2.475557 2.411203 3.121176 18 O 6.206386 5.165655 3.762345 3.633791 3.918892 19 O 7.098210 5.529089 2.435637 2.429016 3.609799 16 17 18 19 16 H 0.000000 17 S 2.829968 0.000000 18 O 3.432735 1.423366 0.000000 19 O 3.441241 1.433880 2.543964 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 -0.728706 0.822802 -0.425016 2 6 0 -0.650207 -0.606312 -0.605334 3 6 0 -1.803426 -1.420990 -0.169294 4 6 0 -2.924592 -0.865018 0.299637 5 6 0 -3.019367 0.586641 0.457710 6 6 0 -1.984240 1.369232 0.142464 7 6 0 0.335720 1.658261 -0.590215 8 6 0 0.502721 -1.244921 -0.991290 9 1 0 -1.703465 -2.501561 -0.281862 10 1 0 -3.795101 -1.456790 0.581181 11 1 0 -3.957557 0.987222 0.840838 12 1 0 -2.027521 2.452779 0.261165 13 1 0 1.113463 1.622136 -1.341617 14 1 0 1.163947 -0.934851 -1.797136 15 1 0 0.326695 2.632295 -0.104181 16 1 0 0.601787 -2.310505 -0.780806 17 16 0 1.880325 -0.040583 0.324417 18 8 0 2.030319 -0.405672 1.691963 19 8 0 2.947822 0.200726 -0.601991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0456472 0.6644312 0.6080973 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 335.3467186349 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.015073 0.012993 0.000983 Ang= -2.28 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) = 0.113645712768E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014971364 0.006603098 0.001672523 2 6 -0.014381424 -0.009170475 0.000786140 3 6 0.022352006 -0.004551361 -0.005986417 4 6 -0.015326694 0.016108986 0.004769630 5 6 -0.014638699 -0.017135471 0.004593483 6 6 0.022880312 0.006322577 -0.005252759 7 6 0.006941572 0.004131936 0.003137860 8 6 0.003798509 -0.004053822 0.002048828 9 1 0.000271741 0.000026025 -0.000172419 10 1 -0.000174295 0.000169011 0.000195205 11 1 -0.000187257 -0.000178122 0.000098498 12 1 0.000350258 -0.000013813 -0.000092022 13 1 -0.000712289 -0.004524727 -0.000470342 14 1 -0.001162123 0.002329371 -0.001310501 15 1 0.000672262 0.000679862 -0.002018669 16 1 0.001432467 -0.000500067 -0.002614585 17 16 0.005454012 0.003626872 -0.001847579 18 8 -0.004350326 -0.000171650 0.000823718 19 8 0.001751334 0.000301768 0.001639408 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880312 RMS 0.007232580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018360194 RMS 0.003168594 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06724 -0.00178 0.00435 0.00882 0.01098 Eigenvalues --- 0.01129 0.01243 0.01585 0.01736 0.02199 Eigenvalues --- 0.02263 0.02641 0.02698 0.02783 0.02964 Eigenvalues --- 0.03359 0.03430 0.03559 0.04155 0.04397 Eigenvalues --- 0.04812 0.05041 0.05189 0.06179 0.09299 Eigenvalues --- 0.10368 0.10508 0.10906 0.11298 0.11603 Eigenvalues --- 0.15002 0.15290 0.16211 0.24562 0.25713 Eigenvalues --- 0.25771 0.26181 0.26582 0.27052 0.27108 Eigenvalues --- 0.27798 0.28121 0.37906 0.39617 0.46688 Eigenvalues --- 0.50055 0.51316 0.52066 0.53467 0.54302 Eigenvalues --- 0.68615 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.62001 -0.56917 0.21528 0.20518 0.18383 D22 D19 A23 A29 D44 1 -0.16268 -0.15170 0.13956 0.09728 -0.08731 RFO step: Lambda0=3.141573277D-05 Lambda=-1.32135225D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.09283277 RMS(Int)= 0.00387658 Iteration 2 RMS(Cart)= 0.00452863 RMS(Int)= 0.00114787 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00114786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72609 0.00578 0.00000 0.03751 0.03740 2.76349 R2 2.80100 -0.00858 0.00000 -0.05806 -0.05827 2.74272 R3 2.57606 0.00696 0.00000 0.03049 0.02937 2.60542 R4 2.79254 -0.00826 0.00000 -0.05721 -0.05714 2.73540 R5 2.59521 0.00613 0.00000 0.01768 0.01889 2.61410 R6 2.52547 0.01817 0.00000 0.06174 0.06197 2.58744 R7 2.06170 -0.00001 0.00000 -0.00212 -0.00212 2.05959 R8 2.76526 -0.00784 0.00000 -0.04763 -0.04749 2.71777 R9 2.05906 0.00012 0.00000 -0.00107 -0.00107 2.05799 R10 2.52356 0.01836 0.00000 0.06238 0.06229 2.58585 R11 2.05924 0.00011 0.00000 -0.00110 -0.00110 2.05813 R12 2.06148 -0.00002 0.00000 -0.00201 -0.00201 2.05947 R13 2.04474 0.00037 0.00000 0.00553 0.00553 2.05027 R14 2.05716 -0.00005 0.00000 -0.00220 -0.00220 2.05495 R15 4.67050 -0.00173 0.00000 -0.16651 -0.16524 4.50526 R16 2.05516 0.00060 0.00000 -0.00040 -0.00040 2.05476 R17 2.06109 -0.00027 0.00000 -0.00916 -0.00916 2.05193 R18 4.25894 0.00345 0.00000 0.14055 0.13919 4.39812 R19 2.68977 0.00069 0.00000 0.00224 0.00224 2.69201 R20 2.70964 0.00041 0.00000 0.00031 0.00031 2.70996 A1 2.04785 0.00181 0.00000 0.00691 0.00803 2.05587 A2 2.15258 -0.00164 0.00000 -0.03102 -0.03335 2.11923 A3 2.07359 -0.00029 0.00000 0.02415 0.02524 2.09883 A4 2.05647 0.00134 0.00000 0.00707 0.00638 2.06285 A5 2.14299 -0.00239 0.00000 -0.04549 -0.04573 2.09726 A6 2.07341 0.00092 0.00000 0.03758 0.03851 2.11192 A7 2.12808 -0.00041 0.00000 -0.00717 -0.00717 2.12091 A8 2.03094 -0.00012 0.00000 0.02006 0.02004 2.05098 A9 2.12364 0.00054 0.00000 -0.01251 -0.01256 2.11108 A10 2.10011 -0.00107 0.00000 0.00066 0.00080 2.10091 A11 2.13526 0.00080 0.00000 -0.01732 -0.01739 2.11788 A12 2.04780 0.00027 0.00000 0.01665 0.01658 2.06438 A13 2.10094 -0.00114 0.00000 0.00097 0.00076 2.10170 A14 2.04701 0.00031 0.00000 0.01667 0.01677 2.06378 A15 2.13522 0.00083 0.00000 -0.01765 -0.01755 2.11768 A16 2.13049 -0.00055 0.00000 -0.00734 -0.00787 2.12262 A17 2.02800 -0.00010 0.00000 0.02179 0.02202 2.05002 A18 2.12427 0.00066 0.00000 -0.01415 -0.01390 2.11037 A19 2.24585 -0.00068 0.00000 -0.02333 -0.02519 2.22066 A20 2.08035 -0.00066 0.00000 -0.00116 -0.00001 2.08034 A21 1.59267 0.00174 0.00000 0.00913 0.00596 1.59863 A22 1.92397 0.00128 0.00000 0.01328 0.01319 1.93716 A23 1.35393 -0.00168 0.00000 0.04884 0.05220 1.40613 A24 2.04315 -0.00016 0.00000 -0.02766 -0.02735 2.01580 A25 2.19702 -0.00025 0.00000 -0.01008 -0.00995 2.18707 A26 2.06727 -0.00032 0.00000 0.02006 0.01935 2.08662 A27 1.67157 0.00088 0.00000 -0.05167 -0.05230 1.61927 A28 1.94585 0.00017 0.00000 0.00345 0.00352 1.94937 A29 1.47925 -0.00045 0.00000 0.01241 0.00998 1.48923 A30 1.93253 0.00047 0.00000 0.00764 0.01057 1.94310 A31 1.33796 0.00097 0.00000 -0.02069 -0.02471 1.31325 A32 2.21145 -0.00077 0.00000 -0.03515 -0.03365 2.17780 A33 1.68152 -0.00003 0.00000 0.03706 0.03732 1.71884 A34 2.08087 -0.00095 0.00000 -0.00234 -0.00236 2.07851 A35 1.73941 0.00056 0.00000 0.03947 0.04028 1.77970 A36 2.19624 0.00053 0.00000 -0.01080 -0.01156 2.18468 D1 -0.03635 -0.00013 0.00000 0.00204 0.00094 -0.03541 D2 -3.02203 0.00073 0.00000 0.00473 0.00342 -3.01861 D3 2.95814 -0.00108 0.00000 0.00455 0.00259 2.96073 D4 -0.02755 -0.00022 0.00000 0.00724 0.00507 -0.02248 D5 -0.02003 -0.00012 0.00000 0.01032 0.01094 -0.00909 D6 -3.13084 -0.00031 0.00000 -0.00002 -0.00005 -3.13089 D7 -3.02140 0.00091 0.00000 0.01268 0.01441 -3.00700 D8 0.15097 0.00072 0.00000 0.00234 0.00341 0.15438 D9 0.69153 -0.00057 0.00000 -0.02686 -0.02770 0.66383 D10 -2.75173 -0.00068 0.00000 -0.07444 -0.07400 -2.82573 D11 -0.61814 0.00004 0.00000 -0.10209 -0.10294 -0.72109 D12 -2.59922 -0.00137 0.00000 -0.02578 -0.02753 -2.62675 D13 0.24071 -0.00147 0.00000 -0.07336 -0.07384 0.16687 D14 2.37429 -0.00075 0.00000 -0.10100 -0.10278 2.27152 D15 0.07354 0.00016 0.00000 -0.01521 -0.01429 0.05925 D16 -3.10253 0.00034 0.00000 -0.00291 -0.00242 -3.10495 D17 3.06561 -0.00098 0.00000 -0.02532 -0.02455 3.04107 D18 -0.11046 -0.00079 0.00000 -0.01302 -0.01268 -0.12314 D19 -0.80100 -0.00074 0.00000 0.06896 0.06788 -0.73312 D20 2.77754 0.00034 0.00000 0.02926 0.02776 2.80530 D21 0.72952 -0.00068 0.00000 0.04638 0.04251 0.77203 D22 2.49794 0.00010 0.00000 0.07436 0.07344 2.57138 D23 -0.20671 0.00118 0.00000 0.03466 0.03332 -0.17338 D24 -2.25473 0.00016 0.00000 0.05178 0.04807 -2.20666 D25 -0.05255 -0.00003 0.00000 0.01519 0.01501 -0.03754 D26 3.09283 0.00010 0.00000 0.01751 0.01712 3.10996 D27 3.12534 -0.00020 0.00000 0.00159 0.00210 3.12744 D28 -0.01246 -0.00008 0.00000 0.00392 0.00421 -0.00825 D29 -0.00683 -0.00010 0.00000 -0.00188 -0.00231 -0.00914 D30 3.13791 0.00010 0.00000 0.00125 0.00125 3.13916 D31 3.13115 -0.00022 0.00000 -0.00416 -0.00443 3.12672 D32 -0.00729 -0.00002 0.00000 -0.00103 -0.00087 -0.00816 D33 0.04339 0.00013 0.00000 -0.01133 -0.01110 0.03228 D34 -3.13067 0.00031 0.00000 0.00021 0.00090 -3.12977 D35 -3.10152 -0.00009 0.00000 -0.01455 -0.01471 -3.11623 D36 0.00761 0.00010 0.00000 -0.00302 -0.00271 0.00490 D37 0.72365 0.00083 0.00000 0.09762 0.09744 0.82109 D38 -1.31290 0.00140 0.00000 0.11919 0.11960 -1.19330 D39 2.44216 0.00148 0.00000 0.12843 0.12823 2.57039 D40 -1.53550 0.00174 0.00000 0.13168 0.13101 -1.40449 D41 2.71114 0.00232 0.00000 0.15325 0.15316 2.86431 D42 0.18301 0.00240 0.00000 0.16249 0.16179 0.34480 D43 2.88772 0.00108 0.00000 0.09175 0.09120 2.97893 D44 0.85118 0.00165 0.00000 0.11332 0.11336 0.96454 D45 -1.67696 0.00173 0.00000 0.12256 0.12199 -1.55496 D46 -0.73665 -0.00136 0.00000 -0.09739 -0.09826 -0.83491 D47 1.44215 -0.00184 0.00000 -0.14875 -0.14946 1.29269 D48 -2.38234 -0.00135 0.00000 -0.12386 -0.12362 -2.50596 D49 1.45567 -0.00167 0.00000 -0.10472 -0.10516 1.35050 D50 -2.64872 -0.00215 0.00000 -0.15607 -0.15637 -2.80509 D51 -0.19003 -0.00166 0.00000 -0.13118 -0.13052 -0.32055 D52 -2.88998 -0.00163 0.00000 -0.09607 -0.09701 -2.98699 D53 -0.71118 -0.00211 0.00000 -0.14743 -0.14821 -0.85939 D54 1.74751 -0.00161 0.00000 -0.12253 -0.12236 1.62515 Item Value Threshold Converged? Maximum Force 0.018360 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.464774 0.001800 NO RMS Displacement 0.093506 0.001200 NO Predicted change in Energy=-8.819501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650730 0.114365 -0.374397 2 6 0 -1.639627 -1.347529 -0.410200 3 6 0 -2.817546 -2.051822 0.049983 4 6 0 -3.944159 -1.381043 0.444378 5 6 0 -3.968391 0.056903 0.454108 6 6 0 -2.862807 0.771010 0.079706 7 6 0 -0.503750 0.847474 -0.593224 8 6 0 -0.468534 -2.027005 -0.693819 9 1 0 -2.784319 -3.141202 0.051424 10 1 0 -4.838832 -1.914332 0.762460 11 1 0 -4.883391 0.554853 0.771911 12 1 0 -2.868639 1.860721 0.094497 13 1 0 0.287166 0.632491 -1.304116 14 1 0 0.249635 -1.748404 -1.461224 15 1 0 -0.469798 1.886826 -0.275245 16 1 0 -0.376428 -3.073409 -0.418882 17 16 0 0.793678 -0.667991 0.712108 18 8 0 0.676493 -0.831962 2.122328 19 8 0 2.029669 -0.562310 -0.007370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462375 0.000000 3 C 2.496783 1.447512 0.000000 4 C 2.857701 2.458108 1.369214 0.000000 5 C 2.461966 2.853524 2.436079 1.438183 0.000000 6 C 1.451387 2.494872 2.823352 2.435906 1.368371 7 C 1.378730 2.478256 3.764743 4.228395 3.704814 8 C 2.466796 1.383325 2.464086 3.713856 4.231951 9 H 3.473480 2.177310 1.089887 2.144248 3.433956 10 H 3.946144 3.454173 2.147585 1.089043 2.176814 11 H 3.458056 3.941884 3.403476 2.176495 1.089118 12 H 2.180120 3.472471 3.913130 3.433394 2.143020 13 H 2.210943 2.903807 4.321846 5.001565 4.640303 14 H 2.874454 2.198787 3.432697 4.621058 4.971858 15 H 2.132147 3.442058 4.596808 4.823692 4.015063 16 H 3.433326 2.138786 2.687477 4.042032 4.843879 17 S 2.787060 2.764474 3.923562 4.798668 4.823830 18 O 3.541911 3.470434 4.241577 4.946456 5.014777 19 O 3.760044 3.773933 5.071235 6.046570 6.047570 6 7 8 9 10 6 C 0.000000 7 C 2.454350 0.000000 8 C 3.762948 2.876455 0.000000 9 H 3.913101 4.639623 2.675758 0.000000 10 H 3.403218 5.315862 4.607923 2.496359 0.000000 11 H 2.146772 4.596790 5.320274 4.311152 2.469606 12 H 1.089827 2.663142 4.636416 5.002819 4.310320 13 H 3.443324 1.084957 2.831335 5.050966 6.085466 14 H 4.290595 2.838943 1.087334 3.665087 5.555610 15 H 2.664119 1.087435 3.936150 5.544798 5.883375 16 H 4.605456 3.926822 1.085834 2.454327 4.759419 17 S 3.980018 2.384082 2.327387 4.399470 5.768975 18 O 4.389586 3.404071 3.266481 4.647413 5.782696 19 O 5.071651 2.957858 2.976165 5.461558 7.042507 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 H 5.572304 3.663846 0.000000 14 H 6.053085 5.016939 2.386368 0.000000 15 H 4.727631 2.427309 1.790231 3.890890 0.000000 16 H 5.907198 5.551604 3.867517 1.798352 4.963193 17 S 5.807584 4.493149 2.452135 2.487297 3.016343 18 O 5.887206 4.891891 3.746560 3.723428 3.801861 19 O 7.045972 5.465791 2.478995 2.586316 3.509609 16 17 18 19 16 H 0.000000 17 S 2.904191 0.000000 18 O 3.548306 1.424548 0.000000 19 O 3.502037 1.434047 2.537599 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 -0.690889 0.787787 -0.513067 2 6 0 -0.673775 -0.669478 -0.634002 3 6 0 -1.812155 -1.410601 -0.133882 4 6 0 -2.912053 -0.774698 0.376609 5 6 0 -2.943962 0.660022 0.471114 6 6 0 -1.871743 1.405313 0.062058 7 6 0 0.433485 1.543553 -0.768995 8 6 0 0.478356 -1.319963 -1.037796 9 1 0 -1.772528 -2.497893 -0.197746 10 1 0 -3.778922 -1.334163 0.725249 11 1 0 -3.837168 1.129869 0.880510 12 1 0 -1.882900 2.492279 0.140185 13 1 0 1.173533 1.377468 -1.544802 14 1 0 1.138963 -0.990783 -1.836253 15 1 0 0.483692 2.563282 -0.394633 16 1 0 0.595753 -2.379426 -0.830936 17 16 0 1.828609 -0.031221 0.352416 18 8 0 1.812149 -0.276808 1.755539 19 8 0 3.010132 0.127720 -0.444597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0091576 0.6795970 0.6304692 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 336.0830665431 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999412 0.031596 0.008574 0.010182 Ang= 3.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.695103836631E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-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 0.001333617 -0.005137618 -0.004471157 2 6 0.005444129 0.006509878 -0.003762635 3 6 -0.012270749 0.004558200 0.005392176 4 6 0.010574328 -0.008141310 -0.003389875 5 6 0.010010465 0.008365005 -0.003186481 6 6 -0.011411371 -0.005457198 0.005453523 7 6 -0.000446315 -0.002578363 0.006057613 8 6 -0.000554794 0.003034276 0.006372172 9 1 -0.000339530 0.000178534 -0.000147196 10 1 0.000235270 -0.000171954 -0.000191719 11 1 0.000200608 0.000167441 -0.000225581 12 1 -0.000256183 -0.000225267 -0.000046563 13 1 -0.002312245 -0.002208935 -0.000974879 14 1 -0.001318273 0.002079021 0.001103345 15 1 0.001233586 -0.000204879 -0.000823892 16 1 0.000574313 -0.000539991 -0.001486249 17 16 0.004961290 0.000064957 -0.006640724 18 8 -0.004995805 0.000301533 -0.000218872 19 8 -0.000662340 -0.000593329 0.001186993 ------------------------------------------------------------------- Cartesian Forces: Max 0.012270749 RMS 0.004409241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012749872 RMS 0.002109674 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06698 -0.00096 0.00435 0.00879 0.01111 Eigenvalues --- 0.01143 0.01247 0.01591 0.01730 0.02198 Eigenvalues --- 0.02299 0.02643 0.02709 0.02791 0.02964 Eigenvalues --- 0.03374 0.03425 0.03552 0.04157 0.04421 Eigenvalues --- 0.04827 0.05041 0.05185 0.06222 0.09689 Eigenvalues --- 0.10255 0.10482 0.10906 0.11338 0.11558 Eigenvalues --- 0.14995 0.15302 0.16190 0.25701 0.25737 Eigenvalues --- 0.25873 0.26175 0.26915 0.27036 0.27242 Eigenvalues --- 0.27945 0.28122 0.37534 0.39847 0.46702 Eigenvalues --- 0.50057 0.51319 0.52004 0.53476 0.54306 Eigenvalues --- 0.69197 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.62953 -0.56071 0.21417 0.20530 0.17952 D22 D19 A23 A29 D24 1 -0.15994 -0.15076 0.14266 0.09311 -0.08128 RFO step: Lambda0=8.462207654D-05 Lambda=-7.32850893D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.11093088 RMS(Int)= 0.01108978 Iteration 2 RMS(Cart)= 0.01143579 RMS(Int)= 0.00153700 Iteration 3 RMS(Cart)= 0.00015005 RMS(Int)= 0.00152943 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00152943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76349 -0.00658 0.00000 -0.04086 -0.04206 2.72143 R2 2.74272 0.00197 0.00000 0.02766 0.02737 2.77009 R3 2.60542 -0.00210 0.00000 -0.00535 -0.00665 2.59877 R4 2.73540 0.00259 0.00000 0.03549 0.03537 2.77077 R5 2.61410 -0.00329 0.00000 -0.01212 -0.01159 2.60252 R6 2.58744 -0.01275 0.00000 -0.05596 -0.05564 2.53180 R7 2.05959 -0.00019 0.00000 0.00006 0.00006 2.05965 R8 2.71777 0.00245 0.00000 0.03471 0.03515 2.75292 R9 2.05799 -0.00017 0.00000 0.00173 0.00173 2.05973 R10 2.58585 -0.01241 0.00000 -0.05495 -0.05482 2.53102 R11 2.05813 -0.00016 0.00000 0.00158 0.00158 2.05972 R12 2.05947 -0.00022 0.00000 -0.00020 -0.00020 2.05927 R13 2.05027 -0.00061 0.00000 0.00594 0.00594 2.05621 R14 2.05495 -0.00040 0.00000 -0.00645 -0.00645 2.04850 R15 4.50526 -0.00308 0.00000 -0.09965 -0.09847 4.40679 R16 2.05476 -0.00112 0.00000 -0.00305 -0.00305 2.05172 R17 2.05193 0.00019 0.00000 -0.00508 -0.00508 2.04685 R18 4.39812 -0.00457 0.00000 0.05428 0.05403 4.45215 R19 2.69201 0.00016 0.00000 0.00057 0.00057 2.69258 R20 2.70996 -0.00121 0.00000 -0.00767 -0.00767 2.70229 A1 2.05587 -0.00040 0.00000 0.00818 0.00914 2.06501 A2 2.11923 -0.00093 0.00000 -0.03600 -0.03934 2.07989 A3 2.09883 0.00126 0.00000 0.02557 0.02778 2.12661 A4 2.06285 -0.00078 0.00000 -0.00248 -0.00290 2.05994 A5 2.09726 0.00119 0.00000 -0.00710 -0.00893 2.08833 A6 2.11192 -0.00048 0.00000 0.00603 0.00806 2.11998 A7 2.12091 -0.00003 0.00000 -0.00584 -0.00624 2.11467 A8 2.05098 0.00028 0.00000 -0.00992 -0.00974 2.04124 A9 2.11108 -0.00025 0.00000 0.01594 0.01611 2.12719 A10 2.10091 0.00068 0.00000 0.00580 0.00599 2.10690 A11 2.11788 -0.00064 0.00000 0.00932 0.00922 2.12710 A12 2.06438 -0.00004 0.00000 -0.01513 -0.01522 2.04916 A13 2.10170 0.00065 0.00000 0.00446 0.00445 2.10615 A14 2.06378 -0.00005 0.00000 -0.01433 -0.01432 2.04946 A15 2.11768 -0.00060 0.00000 0.00988 0.00988 2.12756 A16 2.12262 -0.00012 0.00000 -0.00892 -0.00963 2.11298 A17 2.05002 0.00029 0.00000 -0.00861 -0.00826 2.04177 A18 2.11037 -0.00017 0.00000 0.01752 0.01789 2.12826 A19 2.22066 -0.00138 0.00000 -0.05870 -0.06017 2.16049 A20 2.08034 0.00048 0.00000 0.03675 0.03757 2.11791 A21 1.59863 0.00116 0.00000 -0.01166 -0.01347 1.58516 A22 1.93716 0.00067 0.00000 0.01322 0.01385 1.95101 A23 1.40613 -0.00033 0.00000 0.06287 0.06640 1.47253 A24 2.01580 -0.00070 0.00000 -0.04496 -0.04461 1.97119 A25 2.18707 -0.00082 0.00000 -0.03469 -0.03599 2.15108 A26 2.08662 0.00013 0.00000 0.03532 0.03534 2.12196 A27 1.61927 0.00115 0.00000 -0.04123 -0.04126 1.57801 A28 1.94937 0.00054 0.00000 0.01500 0.01525 1.96462 A29 1.48923 -0.00119 0.00000 -0.02335 -0.02540 1.46383 A30 1.94310 0.00014 0.00000 0.01606 0.01705 1.96015 A31 1.31325 -0.00117 0.00000 -0.03329 -0.03745 1.27580 A32 2.17780 -0.00201 0.00000 -0.12878 -0.13180 2.04601 A33 1.71884 0.00153 0.00000 0.11987 0.12047 1.83930 A34 2.07851 -0.00074 0.00000 -0.04845 -0.05724 2.02127 A35 1.77970 0.00053 0.00000 0.07023 0.07139 1.85109 A36 2.18468 0.00115 0.00000 0.02005 0.02353 2.20821 D1 -0.03541 0.00040 0.00000 0.03063 0.02998 -0.00543 D2 -3.01861 0.00095 0.00000 0.05506 0.05369 -2.96492 D3 2.96073 -0.00007 0.00000 0.01536 0.01493 2.97566 D4 -0.02248 0.00048 0.00000 0.03979 0.03864 0.01617 D5 -0.00909 -0.00037 0.00000 -0.01586 -0.01560 -0.02468 D6 -3.13089 -0.00019 0.00000 -0.01570 -0.01582 3.13647 D7 -3.00700 0.00029 0.00000 0.00457 0.00574 -3.00125 D8 0.15438 0.00047 0.00000 0.00472 0.00552 0.15990 D9 0.66383 0.00085 0.00000 -0.02554 -0.02680 0.63703 D10 -2.82573 0.00012 0.00000 -0.05415 -0.05403 -2.87976 D11 -0.72109 0.00022 0.00000 -0.10260 -0.10402 -0.82510 D12 -2.62675 0.00022 0.00000 -0.04278 -0.04420 -2.67095 D13 0.16687 -0.00051 0.00000 -0.07139 -0.07143 0.09545 D14 2.27152 -0.00041 0.00000 -0.11984 -0.12141 2.15010 D15 0.05925 -0.00016 0.00000 -0.02793 -0.02736 0.03190 D16 -3.10495 -0.00014 0.00000 -0.01886 -0.01872 -3.12367 D17 3.04107 -0.00056 0.00000 -0.05383 -0.05315 2.98792 D18 -0.12314 -0.00054 0.00000 -0.04475 -0.04452 -0.16766 D19 -0.73312 0.00020 0.00000 0.08046 0.07970 -0.65343 D20 2.80530 0.00051 0.00000 0.02667 0.02640 2.83171 D21 0.77203 -0.00046 0.00000 0.02265 0.02210 0.79412 D22 2.57138 0.00079 0.00000 0.10642 0.10532 2.67670 D23 -0.17338 0.00110 0.00000 0.05262 0.05203 -0.12135 D24 -2.20666 0.00013 0.00000 0.04860 0.04772 -2.15894 D25 -0.03754 -0.00010 0.00000 0.00889 0.00882 -0.02872 D26 3.10996 -0.00006 0.00000 0.01064 0.01042 3.12038 D27 3.12744 -0.00013 0.00000 -0.00015 0.00010 3.12754 D28 -0.00825 -0.00008 0.00000 0.00160 0.00171 -0.00654 D29 -0.00914 0.00009 0.00000 0.00714 0.00679 -0.00236 D30 3.13916 0.00003 0.00000 0.00518 0.00509 -3.13893 D31 3.12672 0.00005 0.00000 0.00553 0.00533 3.13205 D32 -0.00816 -0.00001 0.00000 0.00356 0.00363 -0.00452 D33 0.03228 0.00017 0.00000 -0.00305 -0.00299 0.02929 D34 -3.12977 -0.00001 0.00000 -0.00351 -0.00307 -3.13284 D35 -3.11623 0.00023 0.00000 -0.00111 -0.00131 -3.11754 D36 0.00490 0.00005 0.00000 -0.00158 -0.00139 0.00351 D37 0.82109 -0.00068 0.00000 0.08498 0.08635 0.90745 D38 -1.19330 0.00105 0.00000 0.17036 0.16660 -1.02670 D39 2.57039 -0.00062 0.00000 0.12565 0.12585 2.69623 D40 -1.40449 0.00092 0.00000 0.14836 0.14983 -1.25466 D41 2.86431 0.00265 0.00000 0.23374 0.23008 3.09439 D42 0.34480 0.00097 0.00000 0.18903 0.18933 0.53413 D43 2.97893 0.00031 0.00000 0.10502 0.10709 3.08601 D44 0.96454 0.00204 0.00000 0.19041 0.18733 1.15187 D45 -1.55496 0.00037 0.00000 0.14569 0.14658 -1.40838 D46 -0.83491 0.00128 0.00000 -0.06206 -0.06336 -0.89827 D47 1.29269 -0.00161 0.00000 -0.22761 -0.22581 1.06688 D48 -2.50596 0.00002 0.00000 -0.16472 -0.16555 -2.67150 D49 1.35050 0.00039 0.00000 -0.09420 -0.09483 1.25567 D50 -2.80509 -0.00251 0.00000 -0.25974 -0.25728 -3.06236 D51 -0.32055 -0.00088 0.00000 -0.19685 -0.19702 -0.51756 D52 -2.98699 0.00052 0.00000 -0.08605 -0.08739 -3.07438 D53 -0.85939 -0.00238 0.00000 -0.25160 -0.24984 -1.10923 D54 1.62515 -0.00074 0.00000 -0.18871 -0.18958 1.43557 Item Value Threshold Converged? Maximum Force 0.012750 0.000450 NO RMS Force 0.002110 0.000300 NO Maximum Displacement 0.712497 0.001800 NO RMS Displacement 0.117351 0.001200 NO Predicted change in Energy=-6.074847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648254 0.098771 -0.407284 2 6 0 -1.637369 -1.340218 -0.463251 3 6 0 -2.818392 -2.057698 0.026884 4 6 0 -3.892542 -1.397133 0.479483 5 6 0 -3.903777 0.058707 0.530726 6 6 0 -2.839020 0.764785 0.128693 7 6 0 -0.488554 0.788647 -0.672555 8 6 0 -0.466755 -2.001651 -0.761290 9 1 0 -2.784579 -3.146548 -0.007629 10 1 0 -4.783995 -1.918356 0.828266 11 1 0 -4.804480 0.540735 0.910709 12 1 0 -2.822027 1.853746 0.165609 13 1 0 0.239451 0.483155 -1.421317 14 1 0 0.256318 -1.635770 -1.483848 15 1 0 -0.383405 1.835858 -0.412958 16 1 0 -0.338241 -3.054394 -0.541239 17 16 0 0.714397 -0.623378 0.740665 18 8 0 0.299456 -0.690937 2.102082 19 8 0 2.061461 -0.580688 0.262680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440118 0.000000 3 C 2.491603 1.466229 0.000000 4 C 2.839174 2.444952 1.339772 0.000000 5 C 2.443123 2.842813 2.431273 1.456784 0.000000 6 C 1.465868 2.495075 2.824394 2.430401 1.339360 7 C 1.375210 2.428096 3.744201 4.206181 3.693839 8 C 2.435781 1.377192 2.480839 3.693369 4.210404 9 H 3.461654 2.187809 1.089921 2.127279 3.437454 10 H 3.927881 3.450147 2.127257 1.089960 2.184512 11 H 3.448797 3.931456 3.387853 2.184701 1.089956 12 H 2.187667 3.464143 3.913905 3.436965 2.127359 13 H 2.177027 2.786582 4.231268 4.921574 4.599671 14 H 2.791956 2.171410 3.451692 4.596157 4.923022 15 H 2.148802 3.415028 4.613286 4.854145 4.054852 16 H 3.417093 2.152258 2.732639 4.052338 4.853200 17 S 2.724226 2.737532 3.879093 4.678761 4.672991 18 O 3.273245 3.279298 3.986911 4.550207 4.549537 19 O 3.830470 3.845154 5.103932 6.013629 6.005392 6 7 8 9 10 6 C 0.000000 7 C 2.483397 0.000000 8 C 3.751383 2.791793 0.000000 9 H 3.914087 4.604304 2.692787 0.000000 10 H 3.386972 5.294445 4.601325 2.490953 0.000000 11 H 2.127154 4.603847 5.298601 4.303418 2.460558 12 H 1.089719 2.698528 4.611999 5.003434 4.303160 13 H 3.458154 1.088100 2.666200 4.931330 6.005239 14 H 4.236044 2.662861 1.085722 3.702529 5.552520 15 H 2.733245 1.084020 3.854187 5.545656 5.916076 16 H 4.613982 3.848220 1.083146 2.505553 4.788617 17 S 3.863713 2.331972 2.355977 4.378261 5.649510 18 O 3.982891 3.241718 3.240980 4.471261 5.382438 19 O 5.083597 3.041762 3.075634 5.490064 6.997822 11 12 13 14 15 11 H 0.000000 12 H 2.491845 0.000000 13 H 5.557239 3.710728 0.000000 14 H 6.006893 4.936967 2.119915 0.000000 15 H 4.793261 2.506380 1.798484 3.688937 0.000000 16 H 5.914422 5.546049 3.690869 1.804024 4.892143 17 S 5.642879 4.355815 2.474703 2.486611 2.929822 18 O 5.383916 4.468668 3.714355 3.708567 3.629934 19 O 6.987036 5.457503 2.699504 2.724353 3.503363 16 17 18 19 16 H 0.000000 17 S 2.942986 0.000000 18 O 3.602740 1.424850 0.000000 19 O 3.538937 1.429990 2.549552 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 -0.645352 0.715647 -0.641804 2 6 0 -0.654125 -0.724440 -0.645003 3 6 0 -1.807743 -1.407688 -0.051569 4 6 0 -2.841999 -0.716724 0.446297 5 6 0 -2.833704 0.740036 0.444184 6 6 0 -1.790346 1.416652 -0.053287 7 6 0 0.501662 1.379749 -1.008586 8 6 0 0.486660 -1.411971 -0.995103 9 1 0 -1.788340 -2.497431 -0.047869 10 1 0 -3.713952 -1.212891 0.872358 11 1 0 -3.701720 1.247625 0.864788 12 1 0 -1.758897 2.505906 -0.057957 13 1 0 1.174765 1.037529 -1.792027 14 1 0 1.164008 -1.082306 -1.776968 15 1 0 0.635434 2.434168 -0.795501 16 1 0 0.617899 -2.457684 -0.745173 17 16 0 1.780377 0.003774 0.373323 18 8 0 1.456300 -0.008795 1.760772 19 8 0 3.093007 0.010937 -0.193971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044404 0.7067286 0.6627270 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 338.3396935564 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998491 0.052575 0.014619 0.006232 Ang= 6.30 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) = 0.519496816662E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-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 -0.007653133 0.011177699 -0.000820622 2 6 -0.006227349 -0.013579788 0.001605316 3 6 0.017622752 -0.006266179 -0.007188264 4 6 -0.014143905 0.011560389 0.006193352 5 6 -0.014423413 -0.012507684 0.005367268 6 6 0.018177714 0.006989604 -0.007198873 7 6 0.003662555 0.002599699 0.003306816 8 6 0.002046480 0.001037167 0.004562045 9 1 0.000341694 -0.000242306 -0.000343802 10 1 -0.000442927 0.000240014 0.000140467 11 1 -0.000407985 -0.000269583 0.000215971 12 1 0.000463138 0.000315650 -0.000109642 13 1 -0.000343384 0.000792443 -0.000280884 14 1 0.000721048 -0.001163810 -0.000707646 15 1 -0.000077400 0.000118272 0.000017736 16 1 -0.000606890 -0.000259681 -0.001075652 17 16 0.005246089 -0.000819718 -0.003571112 18 8 -0.002434205 0.000309019 -0.000194259 19 8 -0.001520879 -0.000031207 0.000081783 ------------------------------------------------------------------- Cartesian Forces: Max 0.018177714 RMS 0.006099171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018440084 RMS 0.002883414 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 --- -0.06660 0.00229 0.00475 0.00903 0.01119 Eigenvalues --- 0.01154 0.01247 0.01588 0.01725 0.02194 Eigenvalues --- 0.02304 0.02642 0.02705 0.02788 0.02962 Eigenvalues --- 0.03314 0.03399 0.03559 0.04153 0.04421 Eigenvalues --- 0.04855 0.05032 0.05179 0.06222 0.09717 Eigenvalues --- 0.10086 0.10578 0.10906 0.11359 0.11527 Eigenvalues --- 0.14974 0.15307 0.16103 0.25709 0.25761 Eigenvalues --- 0.26115 0.26169 0.27005 0.27011 0.27528 Eigenvalues --- 0.28122 0.28385 0.37162 0.39895 0.46593 Eigenvalues --- 0.50058 0.51319 0.51916 0.53467 0.54305 Eigenvalues --- 0.69732 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.63620 -0.55607 0.21167 0.20545 0.17526 D22 D19 A23 A29 D24 1 -0.15563 -0.14884 0.14734 0.08770 -0.08327 RFO step: Lambda0=1.676589042D-04 Lambda=-4.25370172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03878828 RMS(Int)= 0.00168339 Iteration 2 RMS(Cart)= 0.00153206 RMS(Int)= 0.00061099 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00061099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72143 0.01110 0.00000 0.06148 0.06127 2.78270 R2 2.77009 -0.00447 0.00000 -0.03833 -0.03834 2.73175 R3 2.59877 0.00392 0.00000 0.00447 0.00399 2.60276 R4 2.77077 -0.00409 0.00000 -0.03719 -0.03718 2.73359 R5 2.60252 0.00192 0.00000 -0.00404 -0.00376 2.59876 R6 2.53180 0.01778 0.00000 0.05237 0.05238 2.58418 R7 2.05965 0.00026 0.00000 -0.00078 -0.00078 2.05887 R8 2.75292 -0.00356 0.00000 -0.03555 -0.03555 2.71737 R9 2.05973 0.00029 0.00000 -0.00114 -0.00114 2.05859 R10 2.53102 0.01844 0.00000 0.05421 0.05420 2.58522 R11 2.05972 0.00029 0.00000 -0.00129 -0.00129 2.05843 R12 2.05927 0.00032 0.00000 -0.00042 -0.00042 2.05885 R13 2.05621 -0.00026 0.00000 -0.00096 -0.00096 2.05525 R14 2.04850 0.00011 0.00000 -0.00312 -0.00312 2.04538 R15 4.40679 0.00036 0.00000 0.12102 0.12125 4.52804 R16 2.05172 0.00056 0.00000 0.00545 0.00545 2.05717 R17 2.04685 -0.00004 0.00000 0.00107 0.00107 2.04792 R18 4.45215 -0.00038 0.00000 -0.04972 -0.04971 4.40244 R19 2.69258 0.00051 0.00000 -0.00027 -0.00027 2.69231 R20 2.70229 -0.00146 0.00000 -0.00823 -0.00823 2.69406 A1 2.06501 0.00054 0.00000 -0.00523 -0.00521 2.05981 A2 2.07989 -0.00033 0.00000 -0.00578 -0.00654 2.07335 A3 2.12661 -0.00035 0.00000 0.00442 0.00425 2.13086 A4 2.05994 0.00105 0.00000 -0.00104 -0.00119 2.05875 A5 2.08833 -0.00099 0.00000 -0.00835 -0.00809 2.08023 A6 2.11998 -0.00016 0.00000 0.00765 0.00752 2.12749 A7 2.11467 0.00006 0.00000 0.00436 0.00438 2.11904 A8 2.04124 -0.00048 0.00000 0.00962 0.00961 2.05085 A9 2.12719 0.00042 0.00000 -0.01401 -0.01402 2.11317 A10 2.10690 -0.00097 0.00000 -0.00219 -0.00217 2.10473 A11 2.12710 0.00093 0.00000 -0.01018 -0.01019 2.11691 A12 2.04916 0.00004 0.00000 0.01236 0.01236 2.06152 A13 2.10615 -0.00086 0.00000 -0.00169 -0.00169 2.10446 A14 2.04946 -0.00003 0.00000 0.01223 0.01223 2.06169 A15 2.12756 0.00089 0.00000 -0.01056 -0.01055 2.11701 A16 2.11298 0.00017 0.00000 0.00578 0.00576 2.11875 A17 2.04177 -0.00057 0.00000 0.00858 0.00859 2.05036 A18 2.12826 0.00040 0.00000 -0.01438 -0.01438 2.11389 A19 2.16049 -0.00009 0.00000 -0.01643 -0.01664 2.14385 A20 2.11791 -0.00003 0.00000 0.01630 0.01648 2.13438 A21 1.58516 0.00020 0.00000 0.00683 0.00716 1.59232 A22 1.95101 -0.00004 0.00000 0.00126 0.00124 1.95224 A23 1.47253 -0.00081 0.00000 -0.01738 -0.01718 1.45534 A24 1.97119 0.00107 0.00000 0.00073 0.00001 1.97120 A25 2.15108 0.00088 0.00000 -0.00376 -0.00353 2.14755 A26 2.12196 -0.00093 0.00000 0.00410 0.00249 2.12446 A27 1.57801 0.00095 0.00000 0.03600 0.03610 1.61411 A28 1.96462 -0.00033 0.00000 -0.01515 -0.01499 1.94963 A29 1.46383 -0.00090 0.00000 -0.02282 -0.02262 1.44120 A30 1.96015 0.00132 0.00000 0.02805 0.02728 1.98743 A31 1.27580 0.00309 0.00000 -0.00341 -0.00430 1.27151 A32 2.04601 -0.00225 0.00000 -0.09881 -0.10037 1.94564 A33 1.83930 -0.00002 0.00000 0.08098 0.08036 1.91966 A34 2.02127 -0.00224 0.00000 -0.06108 -0.06403 1.95723 A35 1.85109 0.00019 0.00000 0.04282 0.04229 1.89338 A36 2.20821 0.00172 0.00000 0.02943 0.03155 2.23977 D1 -0.00543 0.00018 0.00000 0.01706 0.01696 0.01153 D2 -2.96492 0.00074 0.00000 0.02677 0.02646 -2.93847 D3 2.97566 -0.00084 0.00000 -0.02749 -0.02717 2.94849 D4 0.01617 -0.00028 0.00000 -0.01779 -0.01768 -0.00151 D5 -0.02468 -0.00034 0.00000 -0.01430 -0.01416 -0.03884 D6 3.13647 -0.00040 0.00000 -0.01293 -0.01281 3.12366 D7 -3.00125 0.00070 0.00000 0.03252 0.03260 -2.96866 D8 0.15990 0.00064 0.00000 0.03390 0.03394 0.19385 D9 0.63703 0.00151 0.00000 0.02681 0.02663 0.66366 D10 -2.87976 0.00091 0.00000 0.03107 0.03063 -2.84913 D11 -0.82510 0.00234 0.00000 0.04220 0.04152 -0.78358 D12 -2.67095 0.00054 0.00000 -0.02034 -0.02034 -2.69129 D13 0.09545 -0.00006 0.00000 -0.01609 -0.01634 0.07911 D14 2.15010 0.00137 0.00000 -0.00495 -0.00545 2.14465 D15 0.03190 0.00009 0.00000 -0.01084 -0.01078 0.02111 D16 -3.12367 0.00007 0.00000 -0.01318 -0.01317 -3.13685 D17 2.98792 -0.00058 0.00000 -0.02251 -0.02229 2.96562 D18 -0.16766 -0.00059 0.00000 -0.02485 -0.02468 -0.19234 D19 -0.65343 -0.00125 0.00000 0.02407 0.02421 -0.62922 D20 2.83171 0.00020 0.00000 0.08108 0.08128 2.91298 D21 0.79412 -0.00177 0.00000 0.02076 0.02100 0.81512 D22 2.67670 -0.00079 0.00000 0.03513 0.03511 2.71181 D23 -0.12135 0.00066 0.00000 0.09214 0.09217 -0.02918 D24 -2.15894 -0.00131 0.00000 0.03182 0.03190 -2.12704 D25 -0.02872 -0.00018 0.00000 0.00084 0.00093 -0.02780 D26 3.12038 -0.00005 0.00000 0.00188 0.00193 3.12230 D27 3.12754 -0.00016 0.00000 0.00310 0.00320 3.13075 D28 -0.00654 -0.00002 0.00000 0.00414 0.00420 -0.00234 D29 -0.00236 0.00005 0.00000 0.00254 0.00256 0.00020 D30 -3.13893 0.00019 0.00000 0.00503 0.00507 -3.13386 D31 3.13205 -0.00007 0.00000 0.00146 0.00150 3.13355 D32 -0.00452 0.00007 0.00000 0.00394 0.00401 -0.00051 D33 0.02929 0.00020 0.00000 0.00437 0.00440 0.03370 D34 -3.13284 0.00025 0.00000 0.00320 0.00328 -3.12957 D35 -3.11754 0.00005 0.00000 0.00184 0.00188 -3.11567 D36 0.00351 0.00010 0.00000 0.00067 0.00075 0.00426 D37 0.90745 -0.00095 0.00000 -0.01371 -0.01367 0.89377 D38 -1.02670 -0.00005 0.00000 0.04412 0.04240 -0.98429 D39 2.69623 -0.00008 0.00000 0.01098 0.01153 2.70776 D40 -1.25466 -0.00087 0.00000 0.00271 0.00307 -1.25159 D41 3.09439 0.00003 0.00000 0.06055 0.05915 -3.12965 D42 0.53413 0.00000 0.00000 0.02740 0.02827 0.56240 D43 3.08601 -0.00055 0.00000 0.00853 0.00881 3.09483 D44 1.15187 0.00035 0.00000 0.06636 0.06489 1.21676 D45 -1.40838 0.00032 0.00000 0.03322 0.03401 -1.37437 D46 -0.89827 0.00017 0.00000 0.00517 0.00469 -0.89358 D47 1.06688 -0.00083 0.00000 -0.09886 -0.09741 0.96947 D48 -2.67150 -0.00048 0.00000 -0.06997 -0.07047 -2.74198 D49 1.25567 0.00100 0.00000 -0.00166 -0.00232 1.25335 D50 -3.06236 0.00000 0.00000 -0.10569 -0.10442 3.11640 D51 -0.51756 0.00035 0.00000 -0.07680 -0.07749 -0.59505 D52 -3.07438 0.00035 0.00000 -0.02577 -0.02690 -3.10128 D53 -1.10923 -0.00065 0.00000 -0.12981 -0.12900 -1.23823 D54 1.43557 -0.00030 0.00000 -0.10092 -0.10206 1.33351 Item Value Threshold Converged? Maximum Force 0.018440 0.000450 NO RMS Force 0.002883 0.000300 NO Maximum Displacement 0.191053 0.001800 NO RMS Displacement 0.038834 0.001200 NO Predicted change in Energy=-2.376808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665212 0.125407 -0.436116 2 6 0 -1.638975 -1.346532 -0.469015 3 6 0 -2.794340 -2.056824 0.034107 4 6 0 -3.891775 -1.390118 0.504395 5 6 0 -3.913853 0.047159 0.543254 6 6 0 -2.837271 0.771647 0.110106 7 6 0 -0.500636 0.815520 -0.690131 8 6 0 -0.457316 -1.990056 -0.753165 9 1 0 -2.765203 -3.145686 0.010467 10 1 0 -4.767836 -1.926985 0.866322 11 1 0 -4.805724 0.536690 0.932418 12 1 0 -2.840170 1.860549 0.145944 13 1 0 0.221544 0.498155 -1.438859 14 1 0 0.271204 -1.606433 -1.465312 15 1 0 -0.377830 1.858591 -0.428523 16 1 0 -0.333402 -3.053714 -0.586715 17 16 0 0.743403 -0.657050 0.733021 18 8 0 0.198355 -0.694648 2.048808 19 8 0 2.114728 -0.668038 0.343422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472540 0.000000 3 C 2.501634 1.446553 0.000000 4 C 2.852886 2.454493 1.367491 0.000000 5 C 2.453910 2.853443 2.437065 1.437972 0.000000 6 C 1.445582 2.501595 2.829818 2.437350 1.368039 7 C 1.377323 2.453401 3.746459 4.218004 3.709672 8 C 2.456566 1.375202 2.466969 3.706331 4.216467 9 H 3.479866 2.176063 1.089509 2.143630 3.434752 10 H 3.941437 3.451061 2.145723 1.089357 2.175064 11 H 3.450341 3.941934 3.402784 2.175108 1.089276 12 H 2.174865 3.479427 3.919237 3.435287 2.144535 13 H 2.168936 2.793742 4.218187 4.925566 4.608001 14 H 2.794319 2.170009 3.442190 4.610524 4.927820 15 H 2.159014 3.444553 4.624286 4.875680 4.090122 16 H 3.450102 2.152403 2.726797 4.076774 4.869483 17 S 2.789363 2.756084 3.868265 4.698354 4.714017 18 O 3.212510 3.184363 3.856263 4.426969 4.441534 19 O 3.940201 3.900089 5.111101 6.051891 6.074144 6 7 8 9 10 6 C 0.000000 7 C 2.470256 0.000000 8 C 3.746522 2.806618 0.000000 9 H 3.919263 4.616303 2.691646 0.000000 10 H 3.403169 5.305928 4.605138 2.495648 0.000000 11 H 2.146208 4.609143 5.304176 4.309711 2.464852 12 H 1.089495 2.695279 4.616660 5.008629 4.310481 13 H 3.439540 1.087592 2.668748 4.929379 6.007418 14 H 4.218983 2.657536 1.088605 3.710390 5.561582 15 H 2.742338 1.082367 3.863133 5.561929 5.939643 16 H 4.624749 3.874226 1.083710 2.505741 4.800524 17 S 3.905179 2.396133 2.329673 4.361847 5.657230 18 O 3.888909 3.204837 3.155795 4.352597 5.251664 19 O 5.162308 3.179513 3.092838 5.483003 7.016271 11 12 13 14 15 11 H 0.000000 12 H 2.496907 0.000000 13 H 5.558584 3.706995 0.000000 14 H 6.009765 4.929174 2.105340 0.000000 15 H 4.817243 2.528465 1.797447 3.674584 0.000000 16 H 5.932994 5.565128 3.694575 1.797805 4.915052 17 S 5.679576 4.418706 2.514736 2.440689 2.989113 18 O 5.272886 4.402563 3.686074 3.631212 3.603913 19 O 7.049180 5.566306 2.849680 2.747851 3.632162 16 17 18 19 16 H 0.000000 17 S 2.940273 0.000000 18 O 3.576862 1.424706 0.000000 19 O 3.542590 1.425637 2.565451 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 -0.674777 0.763525 -0.645766 2 6 0 -0.643895 -0.708350 -0.677460 3 6 0 -1.761638 -1.422707 -0.100519 4 6 0 -2.830010 -0.759895 0.437341 5 6 0 -2.856202 0.677350 0.474784 6 6 0 -1.812697 1.405704 -0.027340 7 6 0 0.468093 1.458291 -0.974651 8 6 0 0.520259 -1.347194 -1.034960 9 1 0 -1.729041 -2.511477 -0.123887 10 1 0 -3.678796 -1.299887 0.855278 11 1 0 -3.723769 1.163732 0.918949 12 1 0 -1.818335 2.494657 0.006532 13 1 0 1.142654 1.142522 -1.767188 14 1 0 1.200240 -0.961875 -1.792730 15 1 0 0.602473 2.502475 -0.723374 16 1 0 0.659412 -2.409917 -0.874699 17 16 0 1.806894 -0.005557 0.369304 18 8 0 1.346802 -0.042706 1.717163 19 8 0 3.150705 -0.011253 -0.106702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097432 0.7046493 0.6584486 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 337.9931230543 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.017409 0.003729 -0.004973 Ang= -2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.495522537886E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-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 0.007765965 -0.008923709 0.001304274 2 6 0.001102434 0.010106904 -0.000129272 3 6 -0.012574936 0.003253773 0.004318300 4 6 0.009002634 -0.009017016 -0.003902810 5 6 0.009233420 0.009889810 -0.003553614 6 6 -0.013384821 -0.003821460 0.004431177 7 6 0.000067477 -0.002718112 -0.001279757 8 6 0.002212577 0.000286750 -0.002653007 9 1 -0.000216364 -0.000005786 0.000114575 10 1 0.000228617 -0.000214251 -0.000104936 11 1 0.000259944 0.000239440 -0.000026910 12 1 -0.000269589 0.000000812 0.000141373 13 1 0.000483400 0.000631090 0.001320649 14 1 -0.000434514 -0.001770919 -0.001274076 15 1 -0.001078650 -0.000270732 0.000487018 16 1 0.000052707 0.000462948 0.001443267 17 16 -0.002703352 0.001792096 -0.000561689 18 8 0.000794401 -0.000096760 0.000365800 19 8 -0.000541351 0.000175121 -0.000440365 ------------------------------------------------------------------- Cartesian Forces: Max 0.013384821 RMS 0.004319924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011899592 RMS 0.001939885 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 --- -0.06660 0.00039 0.00478 0.00930 0.01114 Eigenvalues --- 0.01170 0.01251 0.01605 0.01722 0.02190 Eigenvalues --- 0.02272 0.02643 0.02733 0.02839 0.02963 Eigenvalues --- 0.03344 0.03473 0.03546 0.04151 0.04553 Eigenvalues --- 0.04860 0.05092 0.05184 0.06233 0.09813 Eigenvalues --- 0.10293 0.10591 0.10905 0.11405 0.11519 Eigenvalues --- 0.14940 0.15321 0.15989 0.25714 0.25768 Eigenvalues --- 0.26163 0.26282 0.27006 0.27026 0.27669 Eigenvalues --- 0.28122 0.30444 0.37303 0.39962 0.47035 Eigenvalues --- 0.50058 0.51321 0.51898 0.53454 0.54298 Eigenvalues --- 0.70586 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 0.63267 0.55937 -0.21342 -0.20778 -0.17496 D22 A23 D19 D24 A29 1 0.15346 -0.14805 0.14674 0.08423 -0.08385 RFO step: Lambda0=3.428531787D-06 Lambda=-1.78020265D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03977857 RMS(Int)= 0.00114000 Iteration 2 RMS(Cart)= 0.00114315 RMS(Int)= 0.00020155 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00020155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78270 -0.00699 0.00000 -0.02311 -0.02319 2.75951 R2 2.73175 0.00466 0.00000 0.01840 0.01841 2.75016 R3 2.60276 -0.00202 0.00000 -0.00145 -0.00148 2.60128 R4 2.73359 0.00402 0.00000 0.01625 0.01623 2.74982 R5 2.59876 0.00198 0.00000 0.00345 0.00341 2.60217 R6 2.58418 -0.01121 0.00000 -0.01941 -0.01941 2.56477 R7 2.05887 0.00000 0.00000 0.00055 0.00055 2.05942 R8 2.71737 0.00407 0.00000 0.01446 0.01447 2.73184 R9 2.05859 -0.00011 0.00000 0.00031 0.00031 2.05889 R10 2.58522 -0.01190 0.00000 -0.02058 -0.02056 2.56466 R11 2.05843 -0.00011 0.00000 0.00040 0.00040 2.05883 R12 2.05885 0.00001 0.00000 0.00054 0.00054 2.05938 R13 2.05525 -0.00077 0.00000 -0.00157 -0.00157 2.05368 R14 2.04538 -0.00027 0.00000 0.00214 0.00214 2.04752 R15 4.52804 -0.00304 0.00000 -0.04520 -0.04525 4.48278 R16 2.05717 -0.00008 0.00000 -0.00405 -0.00405 2.05311 R17 2.04792 -0.00023 0.00000 0.00008 0.00008 2.04799 R18 4.40244 0.00007 0.00000 0.05302 0.05316 4.45561 R19 2.69231 0.00004 0.00000 -0.00035 -0.00035 2.69196 R20 2.69406 -0.00040 0.00000 0.00283 0.00283 2.69689 A1 2.05981 -0.00061 0.00000 -0.00022 -0.00028 2.05952 A2 2.07335 0.00155 0.00000 0.01746 0.01728 2.09063 A3 2.13086 -0.00082 0.00000 -0.01280 -0.01280 2.11807 A4 2.05875 -0.00042 0.00000 0.00029 0.00036 2.05911 A5 2.08023 -0.00015 0.00000 0.00963 0.00951 2.08974 A6 2.12749 0.00063 0.00000 -0.01005 -0.00999 2.11750 A7 2.11904 -0.00005 0.00000 0.00016 0.00012 2.11916 A8 2.05085 0.00028 0.00000 -0.00554 -0.00552 2.04533 A9 2.11317 -0.00023 0.00000 0.00536 0.00538 2.11855 A10 2.10473 0.00051 0.00000 -0.00022 -0.00024 2.10448 A11 2.11691 -0.00058 0.00000 0.00508 0.00509 2.12200 A12 2.06152 0.00006 0.00000 -0.00485 -0.00484 2.05668 A13 2.10446 0.00052 0.00000 -0.00019 -0.00018 2.10427 A14 2.06169 0.00008 0.00000 -0.00494 -0.00495 2.05675 A15 2.11701 -0.00060 0.00000 0.00514 0.00514 2.12215 A16 2.11875 0.00006 0.00000 0.00022 0.00022 2.11897 A17 2.05036 0.00029 0.00000 -0.00500 -0.00501 2.04535 A18 2.11389 -0.00034 0.00000 0.00479 0.00479 2.11867 A19 2.14385 0.00064 0.00000 0.01379 0.01374 2.15760 A20 2.13438 -0.00048 0.00000 -0.01341 -0.01345 2.12094 A21 1.59232 -0.00046 0.00000 0.00571 0.00591 1.59823 A22 1.95224 0.00002 0.00000 0.00144 0.00151 1.95375 A23 1.45534 0.00016 0.00000 -0.01710 -0.01716 1.43819 A24 1.97120 0.00004 0.00000 0.00952 0.00955 1.98074 A25 2.14755 0.00011 0.00000 0.01434 0.01432 2.16186 A26 2.12446 0.00044 0.00000 -0.00971 -0.01003 2.11442 A27 1.61411 -0.00141 0.00000 -0.00652 -0.00672 1.60739 A28 1.94963 -0.00052 0.00000 0.00371 0.00376 1.95339 A29 1.44120 0.00183 0.00000 0.01235 0.01259 1.45379 A30 1.98743 -0.00033 0.00000 -0.02243 -0.02278 1.96465 A31 1.27151 -0.00056 0.00000 0.01013 0.00969 1.28120 A32 1.94564 0.00038 0.00000 0.06104 0.06058 2.00622 A33 1.91966 -0.00009 0.00000 -0.05597 -0.05603 1.86363 A34 1.95723 0.00032 0.00000 0.02902 0.02796 1.98519 A35 1.89338 0.00003 0.00000 -0.02489 -0.02495 1.86843 A36 2.23977 -0.00022 0.00000 -0.01036 -0.00970 2.23007 D1 0.01153 -0.00039 0.00000 -0.01060 -0.01053 0.00100 D2 -2.93847 -0.00082 0.00000 -0.00874 -0.00869 -2.94716 D3 2.94849 0.00016 0.00000 0.01125 0.01162 2.96011 D4 -0.00151 -0.00026 0.00000 0.01311 0.01346 0.01195 D5 -0.03884 0.00052 0.00000 0.00687 0.00683 -0.03201 D6 3.12366 0.00035 0.00000 0.00688 0.00684 3.13050 D7 -2.96866 -0.00035 0.00000 -0.01955 -0.01945 -2.98811 D8 0.19385 -0.00052 0.00000 -0.01954 -0.01944 0.17441 D9 0.66366 -0.00103 0.00000 -0.02356 -0.02357 0.64010 D10 -2.84913 -0.00044 0.00000 -0.01713 -0.01715 -2.86628 D11 -0.78358 -0.00089 0.00000 -0.00608 -0.00605 -0.78963 D12 -2.69129 -0.00041 0.00000 0.00097 0.00104 -2.69024 D13 0.07911 0.00019 0.00000 0.00740 0.00746 0.08656 D14 2.14465 -0.00027 0.00000 0.01845 0.01856 2.16321 D15 0.02111 0.00002 0.00000 0.00940 0.00939 0.03051 D16 -3.13685 -0.00001 0.00000 0.00763 0.00763 -3.12922 D17 2.96562 0.00037 0.00000 0.00981 0.00981 2.97544 D18 -0.19234 0.00033 0.00000 0.00803 0.00805 -0.18429 D19 -0.62922 -0.00076 0.00000 -0.04424 -0.04414 -0.67336 D20 2.91298 -0.00076 0.00000 -0.07103 -0.07091 2.84207 D21 0.81512 0.00051 0.00000 -0.03430 -0.03406 0.78106 D22 2.71181 -0.00108 0.00000 -0.04360 -0.04352 2.66829 D23 -0.02918 -0.00108 0.00000 -0.07039 -0.07029 -0.09947 D24 -2.12704 0.00018 0.00000 -0.03365 -0.03344 -2.16048 D25 -0.02780 0.00018 0.00000 -0.00408 -0.00407 -0.03187 D26 3.12230 0.00002 0.00000 -0.00554 -0.00553 3.11677 D27 3.13075 0.00022 0.00000 -0.00214 -0.00213 3.12862 D28 -0.00234 0.00006 0.00000 -0.00361 -0.00359 -0.00593 D29 0.00020 -0.00008 0.00000 -0.00013 -0.00011 0.00009 D30 -3.13386 -0.00014 0.00000 -0.00172 -0.00168 -3.13554 D31 3.13355 0.00008 0.00000 0.00134 0.00134 3.13490 D32 -0.00051 0.00001 0.00000 -0.00025 -0.00023 -0.00074 D33 0.03370 -0.00029 0.00000 -0.00148 -0.00144 0.03225 D34 -3.12957 -0.00010 0.00000 -0.00161 -0.00158 -3.13114 D35 -3.11567 -0.00022 0.00000 0.00011 0.00015 -3.11552 D36 0.00426 -0.00003 0.00000 -0.00001 0.00001 0.00427 D37 0.89377 0.00024 0.00000 -0.02020 -0.02004 0.87373 D38 -0.98429 0.00014 0.00000 -0.04297 -0.04352 -1.02781 D39 2.70776 0.00013 0.00000 -0.03152 -0.03139 2.67637 D40 -1.25159 -0.00045 0.00000 -0.03424 -0.03403 -1.28561 D41 -3.12965 -0.00055 0.00000 -0.05700 -0.05751 3.09603 D42 0.56240 -0.00056 0.00000 -0.04556 -0.04538 0.51702 D43 3.09483 -0.00054 0.00000 -0.02917 -0.02889 3.06593 D44 1.21676 -0.00064 0.00000 -0.05194 -0.05237 1.16439 D45 -1.37437 -0.00065 0.00000 -0.04049 -0.04024 -1.41461 D46 -0.89358 0.00003 0.00000 0.02336 0.02332 -0.87026 D47 0.96947 0.00020 0.00000 0.08795 0.08837 1.05784 D48 -2.74198 0.00028 0.00000 0.07546 0.07535 -2.66663 D49 1.25335 0.00026 0.00000 0.03825 0.03814 1.29149 D50 3.11640 0.00043 0.00000 0.10284 0.10320 -3.06359 D51 -0.59505 0.00051 0.00000 0.09036 0.09018 -0.50487 D52 -3.10128 0.00047 0.00000 0.04696 0.04674 -3.05454 D53 -1.23823 0.00063 0.00000 0.11154 0.11179 -1.12643 D54 1.33351 0.00072 0.00000 0.09906 0.09877 1.43228 Item Value Threshold Converged? Maximum Force 0.011900 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.223094 0.001800 NO RMS Displacement 0.039817 0.001200 NO Predicted change in Energy=-9.869549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655931 0.112412 -0.417422 2 6 0 -1.641632 -1.347015 -0.464889 3 6 0 -2.813401 -2.057478 0.024645 4 6 0 -3.905277 -1.392124 0.479781 5 6 0 -3.919139 0.052652 0.527422 6 6 0 -2.840452 0.767074 0.117647 7 6 0 -0.499072 0.815985 -0.665453 8 6 0 -0.467248 -2.009785 -0.743647 9 1 0 -2.784204 -3.146464 -0.005743 10 1 0 -4.792756 -1.921140 0.825581 11 1 0 -4.816587 0.540699 0.906076 12 1 0 -2.832697 1.856123 0.156764 13 1 0 0.241447 0.515981 -1.402118 14 1 0 0.263726 -1.666693 -1.470531 15 1 0 -0.403673 1.861646 -0.398125 16 1 0 -0.352037 -3.064075 -0.520677 17 16 0 0.759170 -0.634567 0.727384 18 8 0 0.316411 -0.702805 2.079630 19 8 0 2.103041 -0.602795 0.248101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460269 0.000000 3 C 2.498717 1.455144 0.000000 4 C 2.850993 2.453269 1.357218 0.000000 5 C 2.453245 2.851454 2.434768 1.445628 0.000000 6 C 1.455325 2.499178 2.826213 2.434570 1.357159 7 C 1.376538 2.454433 3.753551 4.217765 3.701687 8 C 2.454203 1.377007 2.469206 3.701125 4.217205 9 H 3.473148 2.180436 1.089801 2.137814 3.436086 10 H 3.939551 3.453189 2.139611 1.089520 2.178982 11 H 3.453234 3.939968 3.397087 2.178995 1.089487 12 H 2.180595 3.473497 3.915879 3.435968 2.137815 13 H 2.175440 2.809829 4.241514 4.937381 4.609585 14 H 2.821230 2.178049 3.443396 4.610824 4.944120 15 H 2.151358 3.439841 4.620072 4.859936 4.060492 16 H 3.435239 2.148130 2.714576 4.052388 4.851465 17 S 2.775116 2.773616 3.909191 4.732047 4.732740 18 O 3.284810 3.274678 3.981686 4.566983 4.573833 19 O 3.883852 3.883914 5.132001 6.064371 6.064180 6 7 8 9 10 6 C 0.000000 7 C 2.469352 0.000000 8 C 3.752981 2.827030 0.000000 9 H 3.915887 4.621477 2.684181 0.000000 10 H 3.396933 5.305729 4.602212 2.495356 0.000000 11 H 2.139621 4.602871 5.305026 4.307803 2.463270 12 H 1.089779 2.683978 4.620750 5.005461 4.307768 13 H 3.445408 1.086759 2.704686 4.951558 6.020416 14 H 4.252229 2.719136 1.086460 3.691233 5.559216 15 H 2.720662 1.083500 3.887339 5.558962 5.922076 16 H 4.612739 3.885543 1.083751 2.487444 4.778985 17 S 3.910710 2.372186 2.357807 4.404838 5.699894 18 O 3.996962 3.241484 3.208303 4.464758 5.400052 19 O 5.131440 3.101372 3.093471 5.515419 7.044397 11 12 13 14 15 11 H 0.000000 12 H 2.495522 0.000000 13 H 5.559863 3.698169 0.000000 14 H 6.027472 4.964490 2.183859 0.000000 15 H 4.787447 2.491604 1.798610 3.747619 0.000000 16 H 5.912886 5.551662 3.734429 1.798350 4.927516 17 S 5.701074 4.408021 2.475192 2.478221 2.974903 18 O 5.410286 4.490257 3.689665 3.679062 3.637884 19 O 7.044271 5.515082 2.727712 2.732883 3.574170 16 17 18 19 16 H 0.000000 17 S 2.948719 0.000000 18 O 3.575474 1.424521 0.000000 19 O 3.560382 1.427134 2.560575 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 -0.665769 0.740417 -0.633585 2 6 0 -0.663119 -0.719706 -0.654071 3 6 0 -1.804610 -1.412626 -0.075881 4 6 0 -2.860588 -0.731207 0.436582 5 6 0 -2.862876 0.714268 0.457493 6 6 0 -1.809044 1.413289 -0.035141 7 6 0 0.476548 1.431052 -0.969727 8 6 0 0.486704 -1.395838 -0.995980 9 1 0 -1.783816 -2.502168 -0.087354 10 1 0 -3.726709 -1.247403 0.849414 11 1 0 -3.730864 1.215616 0.884376 12 1 0 -1.792396 2.502796 -0.017365 13 1 0 1.165702 1.112150 -1.747168 14 1 0 1.170726 -1.071523 -1.775293 15 1 0 0.595277 2.480811 -0.729141 16 1 0 0.610046 -2.446579 -0.760936 17 16 0 1.814423 -0.002158 0.365663 18 8 0 1.460372 -0.042062 1.744908 19 8 0 3.124352 0.011179 -0.200569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0071516 0.6973959 0.6512763 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 337.4578816490 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.007899 -0.004655 0.003222 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406843854176E-02 A.U. after 17 cycles NFock= 16 Conv=0.78D-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 0.001814838 -0.000357280 -0.000125602 2 6 0.001783963 0.001023333 0.001193053 3 6 -0.002045924 0.000558588 0.000516960 4 6 0.001465577 -0.001678505 -0.000572028 5 6 0.001461640 0.001738730 -0.000499507 6 6 -0.002145965 -0.000627971 0.000233814 7 6 -0.000182120 -0.002336966 0.000269787 8 6 0.000026527 0.001516174 0.000441142 9 1 -0.000108059 -0.000032605 -0.000029488 10 1 0.000060661 -0.000086417 -0.000005317 11 1 0.000075548 0.000088550 0.000049216 12 1 -0.000063149 0.000025435 0.000048768 13 1 -0.000120565 0.000643456 -0.000043281 14 1 -0.000086313 -0.000137269 0.000113026 15 1 -0.000186310 -0.000259161 0.000266155 16 1 -0.000149380 -0.000126088 -0.000269634 17 16 -0.000243326 -0.000217410 -0.000933587 18 8 -0.000714878 0.000227886 -0.000437637 19 8 -0.000642765 0.000037520 -0.000215839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336966 RMS 0.000844664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865148 RMS 0.000434365 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 --- -0.06256 0.00409 0.00543 0.00858 0.01051 Eigenvalues --- 0.01154 0.01248 0.01616 0.01708 0.02122 Eigenvalues --- 0.02250 0.02646 0.02734 0.02860 0.02957 Eigenvalues --- 0.03324 0.03463 0.03528 0.04153 0.04535 Eigenvalues --- 0.04799 0.05090 0.05144 0.06158 0.09929 Eigenvalues --- 0.10410 0.10561 0.10906 0.11421 0.11532 Eigenvalues --- 0.14959 0.15323 0.16044 0.25715 0.25769 Eigenvalues --- 0.26167 0.26303 0.27014 0.27048 0.27685 Eigenvalues --- 0.28122 0.31333 0.37411 0.40398 0.47144 Eigenvalues --- 0.50058 0.51333 0.51935 0.53506 0.54301 Eigenvalues --- 0.71020 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 0.62437 0.55163 -0.21420 -0.20780 -0.18037 D19 D22 A23 D21 D24 1 0.17003 0.16867 -0.13739 0.09332 0.09196 RFO step: Lambda0=2.617563316D-05 Lambda=-1.45244219D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01331246 RMS(Int)= 0.00009447 Iteration 2 RMS(Cart)= 0.00010263 RMS(Int)= 0.00002584 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75951 -0.00108 0.00000 -0.00440 -0.00441 2.75509 R2 2.75016 0.00063 0.00000 0.00573 0.00573 2.75590 R3 2.60128 -0.00159 0.00000 -0.00398 -0.00397 2.59731 R4 2.74982 0.00066 0.00000 0.00495 0.00494 2.75477 R5 2.60217 -0.00093 0.00000 -0.00371 -0.00372 2.59844 R6 2.56477 -0.00185 0.00000 -0.00612 -0.00612 2.55865 R7 2.05942 0.00003 0.00000 0.00026 0.00026 2.05969 R8 2.73184 0.00088 0.00000 0.00522 0.00523 2.73707 R9 2.05889 -0.00001 0.00000 0.00004 0.00004 2.05894 R10 2.56466 -0.00187 0.00000 -0.00596 -0.00595 2.55871 R11 2.05883 -0.00001 0.00000 0.00006 0.00006 2.05889 R12 2.05938 0.00003 0.00000 0.00029 0.00029 2.05968 R13 2.05368 -0.00023 0.00000 -0.00221 -0.00221 2.05147 R14 2.04752 -0.00020 0.00000 0.00082 0.00082 2.04834 R15 4.48278 -0.00143 0.00000 0.01725 0.01726 4.50004 R16 2.05311 -0.00018 0.00000 -0.00026 -0.00026 2.05286 R17 2.04799 0.00005 0.00000 0.00080 0.00080 2.04879 R18 4.45561 -0.00141 0.00000 -0.00466 -0.00466 4.45095 R19 2.69196 -0.00020 0.00000 -0.00090 -0.00090 2.69106 R20 2.69689 -0.00053 0.00000 -0.00206 -0.00206 2.69483 A1 2.05952 -0.00006 0.00000 -0.00151 -0.00151 2.05801 A2 2.09063 0.00012 0.00000 0.00186 0.00177 2.09240 A3 2.11807 -0.00004 0.00000 -0.00248 -0.00246 2.11561 A4 2.05911 -0.00006 0.00000 0.00094 0.00095 2.06006 A5 2.08974 0.00019 0.00000 -0.00022 -0.00032 2.08942 A6 2.11750 -0.00008 0.00000 0.00101 0.00106 2.11856 A7 2.11916 0.00001 0.00000 -0.00001 -0.00003 2.11913 A8 2.04533 0.00009 0.00000 -0.00082 -0.00081 2.04452 A9 2.11855 -0.00010 0.00000 0.00080 0.00080 2.11935 A10 2.10448 0.00004 0.00000 -0.00014 -0.00015 2.10434 A11 2.12200 -0.00013 0.00000 0.00073 0.00073 2.12273 A12 2.05668 0.00009 0.00000 -0.00057 -0.00057 2.05611 A13 2.10427 0.00006 0.00000 0.00021 0.00021 2.10448 A14 2.05675 0.00008 0.00000 -0.00079 -0.00079 2.05596 A15 2.12215 -0.00014 0.00000 0.00057 0.00057 2.12273 A16 2.11897 0.00002 0.00000 0.00076 0.00075 2.11971 A17 2.04535 0.00007 0.00000 -0.00134 -0.00134 2.04401 A18 2.11867 -0.00009 0.00000 0.00063 0.00063 2.11931 A19 2.15760 0.00037 0.00000 0.01095 0.01092 2.16852 A20 2.12094 -0.00024 0.00000 -0.00721 -0.00721 2.11373 A21 1.59823 -0.00025 0.00000 -0.00074 -0.00076 1.59747 A22 1.95375 -0.00013 0.00000 -0.00054 -0.00056 1.95319 A23 1.43819 0.00039 0.00000 -0.00324 -0.00319 1.43499 A24 1.98074 0.00001 0.00000 -0.00209 -0.00212 1.97862 A25 2.16186 0.00012 0.00000 0.00309 0.00307 2.16493 A26 2.11442 -0.00004 0.00000 0.00109 0.00113 2.11555 A27 1.60739 -0.00047 0.00000 -0.00365 -0.00368 1.60370 A28 1.95339 -0.00009 0.00000 -0.00629 -0.00631 1.94708 A29 1.45379 0.00029 0.00000 0.00471 0.00474 1.45853 A30 1.96465 0.00031 0.00000 0.00609 0.00609 1.97074 A31 1.28120 0.00002 0.00000 -0.00346 -0.00350 1.27770 A32 2.00622 -0.00042 0.00000 -0.01800 -0.01807 1.98815 A33 1.86363 -0.00009 0.00000 0.00990 0.00992 1.87355 A34 1.98519 -0.00026 0.00000 -0.00884 -0.00896 1.97623 A35 1.86843 -0.00007 0.00000 0.00206 0.00208 1.87052 A36 2.23007 0.00055 0.00000 0.01139 0.01144 2.24151 D1 0.00100 0.00006 0.00000 -0.00175 -0.00175 -0.00075 D2 -2.94716 -0.00022 0.00000 -0.01168 -0.01169 -2.95885 D3 2.96011 0.00015 0.00000 -0.01482 -0.01482 2.94530 D4 0.01195 -0.00012 0.00000 -0.02475 -0.02476 -0.01281 D5 -0.03201 0.00009 0.00000 0.00522 0.00523 -0.02679 D6 3.13050 0.00001 0.00000 0.00276 0.00276 3.13327 D7 -2.98811 -0.00002 0.00000 0.01803 0.01801 -2.97010 D8 0.17441 -0.00010 0.00000 0.01556 0.01555 0.18996 D9 0.64010 0.00015 0.00000 0.00911 0.00909 0.64918 D10 -2.86628 0.00013 0.00000 0.02001 0.01999 -2.84629 D11 -0.78963 -0.00013 0.00000 0.01423 0.01422 -0.77542 D12 -2.69024 0.00025 0.00000 -0.00428 -0.00430 -2.69454 D13 0.08656 0.00022 0.00000 0.00662 0.00660 0.09317 D14 2.16321 -0.00003 0.00000 0.00084 0.00083 2.16404 D15 0.03051 -0.00017 0.00000 -0.00350 -0.00351 0.02700 D16 -3.12922 -0.00014 0.00000 -0.00576 -0.00576 -3.13498 D17 2.97544 0.00014 0.00000 0.00645 0.00645 2.98189 D18 -0.18429 0.00017 0.00000 0.00419 0.00419 -0.18009 D19 -0.67336 0.00025 0.00000 0.01847 0.01849 -0.65487 D20 2.84207 0.00030 0.00000 0.02685 0.02686 2.86893 D21 0.78106 0.00027 0.00000 0.02157 0.02159 0.80265 D22 2.66829 -0.00004 0.00000 0.00822 0.00823 2.67651 D23 -0.09947 0.00001 0.00000 0.01660 0.01660 -0.08287 D24 -2.16048 -0.00001 0.00000 0.01132 0.01133 -2.14915 D25 -0.03187 0.00013 0.00000 0.00544 0.00544 -0.02643 D26 3.11677 0.00008 0.00000 0.00275 0.00274 3.11952 D27 3.12862 0.00010 0.00000 0.00781 0.00781 3.13643 D28 -0.00593 0.00005 0.00000 0.00512 0.00512 -0.00081 D29 0.00009 0.00002 0.00000 -0.00191 -0.00191 -0.00181 D30 -3.13554 -0.00001 0.00000 -0.00134 -0.00134 -3.13688 D31 3.13490 0.00007 0.00000 0.00069 0.00069 3.13559 D32 -0.00074 0.00003 0.00000 0.00126 0.00126 0.00052 D33 0.03225 -0.00013 0.00000 -0.00350 -0.00351 0.02875 D34 -3.13114 -0.00004 0.00000 -0.00096 -0.00096 -3.13210 D35 -3.11552 -0.00010 0.00000 -0.00410 -0.00410 -3.11962 D36 0.00427 -0.00001 0.00000 -0.00155 -0.00156 0.00271 D37 0.87373 0.00021 0.00000 -0.00203 -0.00202 0.87171 D38 -1.02781 0.00043 0.00000 0.00637 0.00631 -1.02150 D39 2.67637 0.00016 0.00000 -0.00298 -0.00298 2.67339 D40 -1.28561 -0.00018 0.00000 -0.01338 -0.01335 -1.29897 D41 3.09603 0.00004 0.00000 -0.00498 -0.00502 3.09101 D42 0.51702 -0.00023 0.00000 -0.01432 -0.01431 0.50271 D43 3.06593 -0.00020 0.00000 -0.01140 -0.01139 3.05455 D44 1.16439 0.00002 0.00000 -0.00300 -0.00305 1.16134 D45 -1.41461 -0.00024 0.00000 -0.01235 -0.01235 -1.42696 D46 -0.87026 -0.00007 0.00000 -0.00669 -0.00666 -0.87692 D47 1.05784 -0.00048 0.00000 -0.02643 -0.02638 1.03146 D48 -2.66663 0.00001 0.00000 -0.01596 -0.01595 -2.68258 D49 1.29149 0.00010 0.00000 -0.00332 -0.00332 1.28817 D50 -3.06359 -0.00032 0.00000 -0.02306 -0.02303 -3.08662 D51 -0.50487 0.00018 0.00000 -0.01259 -0.01261 -0.51748 D52 -3.05454 0.00013 0.00000 -0.00804 -0.00802 -3.06256 D53 -1.12643 -0.00029 0.00000 -0.02778 -0.02774 -1.15417 D54 1.43228 0.00021 0.00000 -0.01731 -0.01731 1.41497 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.060802 0.001800 NO RMS Displacement 0.013322 0.001200 NO Predicted change in Energy=-6.026866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655630 0.112591 -0.427848 2 6 0 -1.638010 -1.344793 -0.463785 3 6 0 -2.807975 -2.056631 0.035747 4 6 0 -3.896361 -1.392944 0.492038 5 6 0 -3.915343 0.054911 0.526666 6 6 0 -2.844282 0.768084 0.105293 7 6 0 -0.500303 0.817568 -0.667245 8 6 0 -0.467065 -2.005365 -0.752324 9 1 0 -2.776721 -3.145769 0.007961 10 1 0 -4.780445 -1.921475 0.847214 11 1 0 -4.812607 0.542348 0.906625 12 1 0 -2.840255 1.857647 0.133447 13 1 0 0.251658 0.529129 -1.395161 14 1 0 0.262912 -1.659876 -1.478873 15 1 0 -0.412684 1.860967 -0.386979 16 1 0 -0.353313 -3.063538 -0.545540 17 16 0 0.756936 -0.644481 0.730052 18 8 0 0.284236 -0.708777 2.071815 19 8 0 2.104941 -0.621964 0.265325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457933 0.000000 3 C 2.499669 1.457759 0.000000 4 C 2.851964 2.452766 1.353981 0.000000 5 C 2.453717 2.850685 2.434312 1.448394 0.000000 6 C 1.458357 2.498638 2.825804 2.434437 1.354010 7 C 1.374439 2.451852 3.752408 4.214677 3.697237 8 C 2.450247 1.375036 2.470535 3.699131 4.215587 9 H 3.473281 2.182365 1.089940 2.135490 3.436549 10 H 3.940518 3.453430 2.137144 1.089542 2.181114 11 H 3.454275 3.939212 3.395831 2.180996 1.089517 12 H 2.182570 3.472420 3.915630 3.436610 2.135484 13 H 2.178748 2.819555 4.253822 4.945901 4.613263 14 H 2.815509 2.177886 3.447003 4.610346 4.941709 15 H 2.145554 3.432815 4.611257 4.847330 4.045393 16 H 3.434775 2.147375 2.716086 4.052239 4.854113 17 S 2.781073 2.766126 3.896770 4.719112 4.728710 18 O 3.268951 3.244813 3.940058 4.521191 4.539512 19 O 3.893835 3.881207 5.123253 6.054868 6.063850 6 7 8 9 10 6 C 0.000000 7 C 2.468501 0.000000 8 C 3.752158 2.824410 0.000000 9 H 3.915646 4.620175 2.685715 0.000000 10 H 3.396013 5.302411 4.601175 2.493623 0.000000 11 H 2.137146 4.598780 5.303460 4.307509 2.464749 12 H 1.089934 2.682955 4.619468 5.005392 4.307617 13 H 3.448667 1.085589 2.711726 4.964342 6.029574 14 H 4.249615 2.716425 1.086325 3.695662 5.560087 15 H 2.710976 1.083932 3.883936 5.550860 5.908252 16 H 4.616258 3.885795 1.084172 2.487174 4.779496 17 S 3.918473 2.381318 2.355339 4.389144 5.683927 18 O 3.979441 3.232287 3.197085 4.423559 5.349886 19 O 5.143214 3.119172 3.092672 5.501495 7.031065 11 12 13 14 15 11 H 0.000000 12 H 2.493590 0.000000 13 H 5.562838 3.696150 0.000000 14 H 6.025054 4.960059 2.190633 0.000000 15 H 4.771948 2.482731 1.797658 3.747666 0.000000 16 H 5.915784 5.555535 3.741002 1.794745 4.927415 17 S 5.697328 4.422258 2.479757 2.480814 2.982120 18 O 5.375946 4.483999 3.681493 3.675925 3.624217 19 O 7.044101 5.533609 2.741694 2.740905 3.595676 16 17 18 19 16 H 0.000000 17 S 2.951546 0.000000 18 O 3.577976 1.424045 0.000000 19 O 3.558342 1.426042 2.566302 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 -0.667110 0.748248 -0.636347 2 6 0 -0.654042 -0.709380 -0.663186 3 6 0 -1.790498 -1.415486 -0.084442 4 6 0 -2.846250 -0.746558 0.436316 5 6 0 -2.860776 0.701535 0.462003 6 6 0 -1.817985 1.409705 -0.032390 7 6 0 0.471474 1.449305 -0.954511 8 6 0 0.494902 -1.374204 -1.021879 9 1 0 -1.762743 -2.504848 -0.106591 10 1 0 -3.706435 -1.270911 0.851331 11 1 0 -3.730983 1.193320 0.895517 12 1 0 -1.810508 2.499426 -0.012146 13 1 0 1.174581 1.154411 -1.727286 14 1 0 1.177116 -1.035134 -1.796293 15 1 0 0.578529 2.494428 -0.687743 16 1 0 0.620130 -2.431155 -0.815475 17 16 0 1.813843 -0.005585 0.369127 18 8 0 1.428399 -0.059754 1.738947 19 8 0 3.129169 0.011108 -0.181540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058592 0.6997196 0.6535222 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 337.6300006375 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005822 0.001238 -0.001378 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404011440492E-02 A.U. after 16 cycles NFock= 15 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 0.000571162 0.001261659 0.001841149 2 6 0.000177099 -0.001118235 -0.000050177 3 6 0.000935820 -0.000436711 -0.000857741 4 6 -0.000854313 0.000656969 0.000257488 5 6 -0.000622161 -0.000595888 0.000407660 6 6 0.000717603 0.000472988 -0.000830000 7 6 0.000019968 -0.000380941 0.000001093 8 6 -0.000032636 -0.000502301 -0.000623282 9 1 0.000128462 -0.000007788 0.000094848 10 1 -0.000038485 0.000058273 0.000054265 11 1 -0.000049115 -0.000052161 0.000023715 12 1 0.000039660 0.000008540 -0.000024224 13 1 -0.000127059 0.000072155 -0.000045546 14 1 0.000008474 0.000231252 0.000176322 15 1 0.000028559 0.000046290 -0.000253676 16 1 -0.000035893 0.000056104 0.000313622 17 16 -0.000528260 0.000053535 -0.000345394 18 8 -0.000059174 0.000108942 -0.000091739 19 8 -0.000279711 0.000067318 -0.000048381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841149 RMS 0.000488014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001145198 RMS 0.000237612 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 --- -0.05892 0.00355 0.00461 0.01010 0.01041 Eigenvalues --- 0.01159 0.01248 0.01615 0.01875 0.02248 Eigenvalues --- 0.02497 0.02687 0.02746 0.02895 0.02958 Eigenvalues --- 0.03332 0.03478 0.03628 0.04145 0.04528 Eigenvalues --- 0.04627 0.05087 0.05180 0.06051 0.09923 Eigenvalues --- 0.10410 0.10575 0.10906 0.11422 0.11531 Eigenvalues --- 0.14955 0.15324 0.16041 0.25715 0.25770 Eigenvalues --- 0.26167 0.26317 0.27014 0.27047 0.27689 Eigenvalues --- 0.28122 0.31743 0.37388 0.40430 0.47152 Eigenvalues --- 0.50058 0.51334 0.51933 0.53519 0.54306 Eigenvalues --- 0.71193 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 D22 1 -0.60371 -0.56289 0.23097 0.21266 -0.18018 A31 D19 A23 A29 D11 1 0.17768 -0.17539 0.12725 0.09509 0.08679 RFO step: Lambda0=5.961829021D-06 Lambda=-5.39008399D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00448203 RMS(Int)= 0.00001817 Iteration 2 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75509 0.00115 0.00000 0.00267 0.00268 2.75777 R2 2.75590 -0.00024 0.00000 -0.00188 -0.00188 2.75402 R3 2.59731 -0.00040 0.00000 -0.00102 -0.00102 2.59629 R4 2.75477 -0.00035 0.00000 -0.00163 -0.00163 2.75314 R5 2.59844 -0.00027 0.00000 -0.00030 -0.00030 2.59814 R6 2.55865 0.00111 0.00000 0.00256 0.00256 2.56121 R7 2.05969 0.00001 0.00000 0.00000 0.00000 2.05969 R8 2.73707 -0.00014 0.00000 -0.00132 -0.00132 2.73575 R9 2.05894 0.00002 0.00000 -0.00004 -0.00004 2.05890 R10 2.55871 0.00093 0.00000 0.00219 0.00219 2.56090 R11 2.05889 0.00003 0.00000 0.00002 0.00002 2.05890 R12 2.05968 0.00001 0.00000 -0.00001 -0.00001 2.05966 R13 2.05147 -0.00008 0.00000 0.00000 0.00000 2.05146 R14 2.04834 -0.00002 0.00000 0.00023 0.00023 2.04857 R15 4.50004 -0.00055 0.00000 -0.00903 -0.00904 4.49100 R16 2.05286 -0.00004 0.00000 -0.00059 -0.00059 2.05227 R17 2.04879 0.00000 0.00000 -0.00069 -0.00069 2.04810 R18 4.45095 -0.00024 0.00000 0.01455 0.01455 4.46549 R19 2.69106 -0.00007 0.00000 -0.00025 -0.00025 2.69081 R20 2.69483 -0.00025 0.00000 -0.00038 -0.00038 2.69445 A1 2.05801 0.00006 0.00000 0.00068 0.00067 2.05868 A2 2.09240 0.00003 0.00000 -0.00067 -0.00069 2.09171 A3 2.11561 -0.00003 0.00000 0.00185 0.00184 2.11745 A4 2.06006 -0.00002 0.00000 -0.00063 -0.00063 2.05943 A5 2.08942 0.00015 0.00000 0.00104 0.00104 2.09046 A6 2.11856 -0.00013 0.00000 -0.00053 -0.00053 2.11803 A7 2.11913 -0.00003 0.00000 0.00020 0.00020 2.11933 A8 2.04452 -0.00007 0.00000 -0.00008 -0.00008 2.04443 A9 2.11935 0.00010 0.00000 -0.00008 -0.00008 2.11927 A10 2.10434 0.00002 0.00000 0.00007 0.00007 2.10441 A11 2.12273 0.00007 0.00000 0.00004 0.00005 2.12278 A12 2.05611 -0.00009 0.00000 -0.00012 -0.00012 2.05599 A13 2.10448 0.00001 0.00000 -0.00004 -0.00005 2.10444 A14 2.05596 -0.00008 0.00000 -0.00005 -0.00005 2.05591 A15 2.12273 0.00007 0.00000 0.00011 0.00011 2.12283 A16 2.11971 -0.00004 0.00000 -0.00016 -0.00016 2.11955 A17 2.04401 -0.00003 0.00000 0.00026 0.00026 2.04427 A18 2.11931 0.00007 0.00000 -0.00008 -0.00008 2.11923 A19 2.16852 0.00002 0.00000 0.00030 0.00030 2.16881 A20 2.11373 0.00006 0.00000 0.00058 0.00058 2.11431 A21 1.59747 -0.00040 0.00000 -0.00231 -0.00232 1.59515 A22 1.95319 -0.00009 0.00000 -0.00131 -0.00132 1.95187 A23 1.43499 0.00025 0.00000 0.00261 0.00262 1.43761 A24 1.97862 0.00025 0.00000 0.00137 0.00138 1.98000 A25 2.16493 -0.00003 0.00000 -0.00228 -0.00235 2.16258 A26 2.11555 0.00005 0.00000 0.00101 0.00099 2.11654 A27 1.60370 -0.00047 0.00000 -0.00527 -0.00527 1.59844 A28 1.94708 0.00011 0.00000 0.00596 0.00594 1.95302 A29 1.45853 -0.00004 0.00000 -0.00933 -0.00934 1.44919 A30 1.97074 0.00017 0.00000 0.00106 0.00106 1.97180 A31 1.27770 0.00047 0.00000 -0.00011 -0.00012 1.27757 A32 1.98815 -0.00014 0.00000 -0.00113 -0.00113 1.98701 A33 1.87355 -0.00020 0.00000 -0.00215 -0.00215 1.87140 A34 1.97623 0.00003 0.00000 0.00634 0.00634 1.98257 A35 1.87052 -0.00025 0.00000 -0.00668 -0.00668 1.86384 A36 2.24151 0.00019 0.00000 0.00229 0.00229 2.24380 D1 -0.00075 -0.00009 0.00000 -0.00389 -0.00389 -0.00463 D2 -2.95885 -0.00008 0.00000 -0.00309 -0.00309 -2.96194 D3 2.94530 0.00022 0.00000 0.00686 0.00686 2.95215 D4 -0.01281 0.00023 0.00000 0.00766 0.00765 -0.00516 D5 -0.02679 0.00016 0.00000 0.00557 0.00557 -0.02122 D6 3.13327 0.00011 0.00000 0.00462 0.00462 3.13789 D7 -2.97010 -0.00016 0.00000 -0.00503 -0.00504 -2.97514 D8 0.18996 -0.00021 0.00000 -0.00598 -0.00599 0.18397 D9 0.64918 -0.00017 0.00000 -0.00907 -0.00907 0.64011 D10 -2.84629 -0.00023 0.00000 -0.01090 -0.01090 -2.85719 D11 -0.77542 -0.00019 0.00000 -0.01064 -0.01064 -0.78606 D12 -2.69454 0.00016 0.00000 0.00190 0.00189 -2.69265 D13 0.09317 0.00010 0.00000 0.00006 0.00006 0.09323 D14 2.16404 0.00014 0.00000 0.00033 0.00033 2.16437 D15 0.02700 -0.00001 0.00000 0.00087 0.00087 0.02787 D16 -3.13498 0.00008 0.00000 0.00262 0.00262 -3.13236 D17 2.98189 0.00001 0.00000 0.00024 0.00023 2.98212 D18 -0.18009 0.00010 0.00000 0.00198 0.00198 -0.17811 D19 -0.65487 0.00019 0.00000 0.01041 0.01040 -0.64447 D20 2.86893 -0.00028 0.00000 -0.00637 -0.00637 2.86256 D21 0.80265 -0.00017 0.00000 -0.00432 -0.00431 0.79834 D22 2.67651 0.00018 0.00000 0.01123 0.01123 2.68774 D23 -0.08287 -0.00028 0.00000 -0.00554 -0.00554 -0.08841 D24 -2.14915 -0.00017 0.00000 -0.00349 -0.00348 -2.15263 D25 -0.02643 0.00005 0.00000 0.00078 0.00078 -0.02564 D26 3.11952 0.00006 0.00000 0.00095 0.00095 3.12047 D27 3.13643 -0.00004 0.00000 -0.00104 -0.00104 3.13539 D28 -0.00081 -0.00003 0.00000 -0.00087 -0.00087 -0.00168 D29 -0.00181 0.00002 0.00000 0.00078 0.00078 -0.00103 D30 -3.13688 -0.00004 0.00000 -0.00097 -0.00097 -3.13785 D31 3.13559 0.00001 0.00000 0.00062 0.00062 3.13621 D32 0.00052 -0.00005 0.00000 -0.00113 -0.00113 -0.00061 D33 0.02875 -0.00012 0.00000 -0.00404 -0.00404 0.02471 D34 -3.13210 -0.00008 0.00000 -0.00304 -0.00305 -3.13515 D35 -3.11962 -0.00007 0.00000 -0.00222 -0.00222 -3.12184 D36 0.00271 -0.00002 0.00000 -0.00123 -0.00123 0.00149 D37 0.87171 0.00024 0.00000 0.00531 0.00530 0.87701 D38 -1.02150 0.00000 0.00000 -0.00186 -0.00186 -1.02336 D39 2.67339 0.00013 0.00000 -0.00139 -0.00139 2.67200 D40 -1.29897 0.00017 0.00000 0.00483 0.00482 -1.29414 D41 3.09101 -0.00006 0.00000 -0.00234 -0.00234 3.08867 D42 0.50271 0.00006 0.00000 -0.00187 -0.00187 0.50084 D43 3.05455 0.00017 0.00000 0.00516 0.00516 3.05970 D44 1.16134 -0.00007 0.00000 -0.00201 -0.00201 1.15933 D45 -1.42696 0.00006 0.00000 -0.00153 -0.00153 -1.42849 D46 -0.87692 -0.00009 0.00000 -0.00188 -0.00189 -0.87882 D47 1.03146 -0.00008 0.00000 -0.00424 -0.00425 1.02721 D48 -2.68258 -0.00005 0.00000 -0.00113 -0.00114 -2.68372 D49 1.28817 -0.00007 0.00000 -0.00324 -0.00322 1.28495 D50 -3.08662 -0.00006 0.00000 -0.00560 -0.00558 -3.09220 D51 -0.51748 -0.00003 0.00000 -0.00249 -0.00247 -0.51995 D52 -3.06256 0.00005 0.00000 -0.00054 -0.00054 -3.06310 D53 -1.15417 0.00006 0.00000 -0.00290 -0.00290 -1.15707 D54 1.41497 0.00009 0.00000 0.00021 0.00021 1.41518 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.026680 0.001800 NO RMS Displacement 0.004485 0.001200 NO Predicted change in Energy=-2.402174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653354 0.111929 -0.422742 2 6 0 -1.637951 -1.346727 -0.464998 3 6 0 -2.808486 -2.057707 0.031899 4 6 0 -3.896866 -1.393161 0.490967 5 6 0 -3.913956 0.053914 0.529674 6 6 0 -2.841549 0.767469 0.108646 7 6 0 -0.498838 0.815290 -0.667627 8 6 0 -0.468734 -2.009027 -0.755825 9 1 0 -2.778434 -3.146822 0.001978 10 1 0 -4.781462 -1.921435 0.845187 11 1 0 -4.810817 0.541406 0.910535 12 1 0 -2.837213 1.857011 0.137257 13 1 0 0.251232 0.524211 -1.396441 14 1 0 0.265078 -1.655739 -1.474249 15 1 0 -0.410044 1.860223 -0.393023 16 1 0 -0.354729 -3.066672 -0.548393 17 16 0 0.753721 -0.640110 0.732668 18 8 0 0.281925 -0.694658 2.075042 19 8 0 2.100169 -0.621762 0.263873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459350 0.000000 3 C 2.499670 1.456897 0.000000 4 C 2.851930 2.453308 1.355336 0.000000 5 C 2.453728 2.851555 2.434910 1.447694 0.000000 6 C 1.457364 2.499508 2.826411 2.434786 1.355168 7 C 1.373897 2.452133 3.752055 4.214996 3.698142 8 C 2.452086 1.374878 2.469274 3.699441 4.216371 9 H 3.473565 2.181538 1.089940 2.136662 3.436944 10 H 3.940467 3.453771 2.138374 1.089521 2.180395 11 H 3.454222 3.940078 3.396575 2.180343 1.089525 12 H 2.181841 3.473453 3.916240 3.436799 2.136474 13 H 2.178420 2.817270 4.250685 4.944223 4.613013 14 H 2.812597 2.176143 3.446281 4.610075 4.939934 15 H 2.145515 3.434745 4.613378 4.850142 4.048644 16 H 3.435946 2.147516 2.715819 4.053103 4.854728 17 S 2.773904 2.766552 3.897432 4.717357 4.723355 18 O 3.261106 3.250065 3.947527 4.523217 4.533645 19 O 3.885702 3.876903 5.119633 6.050707 6.057796 6 7 8 9 10 6 C 0.000000 7 C 2.468437 0.000000 8 C 3.753197 2.825854 0.000000 9 H 3.916252 4.619877 2.683944 0.000000 10 H 3.396463 5.302749 4.601145 2.494934 0.000000 11 H 2.138258 4.599867 5.304258 4.308025 2.463882 12 H 1.089926 2.683472 4.620989 5.006006 4.307891 13 H 3.448152 1.085588 2.710357 4.960941 6.027777 14 H 4.246013 2.709279 1.086013 3.696693 5.560391 15 H 2.712563 1.084056 3.886666 5.552999 5.911295 16 H 4.616991 3.886465 1.083807 2.486701 4.780126 17 S 3.911092 2.376535 2.363037 4.392452 5.682668 18 O 3.969964 3.226727 3.210119 4.435820 5.353076 19 O 5.135624 3.112499 3.092500 5.499572 7.027370 11 12 13 14 15 11 H 0.000000 12 H 2.494772 0.000000 13 H 5.562983 3.696901 0.000000 14 H 6.023234 4.955863 2.181383 0.000000 15 H 4.775495 2.484423 1.796959 3.739898 0.000000 16 H 5.916369 5.556572 3.739093 1.797804 4.929655 17 S 5.691371 4.414174 2.478153 2.478056 2.978791 18 O 5.368422 4.471582 3.679372 3.677150 3.619059 19 O 7.037959 5.526128 2.736506 2.730887 3.590673 16 17 18 19 16 H 0.000000 17 S 2.959388 0.000000 18 O 3.593631 1.423916 0.000000 19 O 3.558635 1.425843 2.567423 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 -0.662355 0.740268 -0.640686 2 6 0 -0.654561 -0.718971 -0.656910 3 6 0 -1.793061 -1.415498 -0.072775 4 6 0 -2.847432 -0.737802 0.442943 5 6 0 -2.857178 0.709801 0.455948 6 6 0 -1.811710 1.410727 -0.046229 7 6 0 0.476350 1.433839 -0.972203 8 6 0 0.491311 -1.391723 -1.010000 9 1 0 -1.768625 -2.505102 -0.084454 10 1 0 -3.709161 -1.255543 0.862972 11 1 0 -3.726049 1.208187 0.884596 12 1 0 -1.801915 2.500578 -0.038074 13 1 0 1.177002 1.126158 -1.742216 14 1 0 1.178553 -1.054889 -1.780497 15 1 0 0.586106 2.483188 -0.723210 16 1 0 0.614904 -2.445919 -0.790834 17 16 0 1.811551 -0.001457 0.371329 18 8 0 1.426919 -0.029426 1.742026 19 8 0 3.125103 0.002278 -0.183286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0030397 0.7005141 0.6544544 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 337.6644822290 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006186 0.000129 0.000642 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401208307898E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396012 0.000360651 0.000477287 2 6 0.000766366 -0.000718596 0.000185147 3 6 -0.000710659 0.000015854 -0.000035514 4 6 0.000387541 -0.000411657 -0.000175086 5 6 0.000300658 0.000357493 -0.000124882 6 6 -0.000503462 0.000002043 0.000039248 7 6 -0.000071907 0.000153195 -0.000072497 8 6 -0.000609950 0.000332580 -0.000184979 9 1 -0.000002309 0.000013252 0.000062896 10 1 0.000024359 -0.000011273 0.000011791 11 1 0.000011789 0.000012205 -0.000011902 12 1 0.000001615 -0.000015494 0.000043724 13 1 -0.000052038 0.000028111 -0.000106616 14 1 0.000143430 -0.000193927 -0.000073063 15 1 0.000047447 -0.000007187 -0.000106384 16 1 -0.000027232 -0.000016064 -0.000017764 17 16 0.000063470 -0.000091697 0.000179657 18 8 -0.000068312 0.000069044 -0.000102227 19 8 -0.000096819 0.000121465 0.000011164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766366 RMS 0.000256113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560528 RMS 0.000123320 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 --- -0.06225 0.00336 0.00562 0.00971 0.01056 Eigenvalues --- 0.01173 0.01249 0.01570 0.01843 0.02247 Eigenvalues --- 0.02291 0.02619 0.02729 0.02839 0.02956 Eigenvalues --- 0.03297 0.03474 0.03851 0.04073 0.04395 Eigenvalues --- 0.04603 0.05093 0.05182 0.06077 0.09936 Eigenvalues --- 0.10226 0.10490 0.10906 0.11424 0.11531 Eigenvalues --- 0.14961 0.15325 0.16065 0.25715 0.25776 Eigenvalues --- 0.26170 0.26322 0.27016 0.27046 0.27696 Eigenvalues --- 0.28122 0.32242 0.37397 0.40240 0.47301 Eigenvalues --- 0.50058 0.51324 0.51941 0.53499 0.54311 Eigenvalues --- 0.71452 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 D22 1 -0.59301 -0.57673 0.23551 0.20281 -0.17591 D19 A31 A23 A29 D11 1 -0.17524 0.17126 0.11715 0.09712 0.09670 RFO step: Lambda0=3.891035013D-07 Lambda=-2.02908813D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637130 RMS(Int)= 0.00002698 Iteration 2 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75777 0.00056 0.00000 0.00051 0.00052 2.75829 R2 2.75402 0.00017 0.00000 -0.00009 -0.00009 2.75393 R3 2.59629 -0.00006 0.00000 0.00206 0.00205 2.59834 R4 2.75314 0.00026 0.00000 0.00054 0.00054 2.75367 R5 2.59814 -0.00051 0.00000 -0.00147 -0.00146 2.59668 R6 2.56121 -0.00046 0.00000 -0.00116 -0.00116 2.56006 R7 2.05969 -0.00002 0.00000 -0.00007 -0.00007 2.05962 R8 2.73575 0.00026 0.00000 0.00053 0.00053 2.73627 R9 2.05890 -0.00001 0.00000 0.00003 0.00003 2.05893 R10 2.56090 -0.00035 0.00000 -0.00071 -0.00071 2.56018 R11 2.05890 -0.00001 0.00000 0.00001 0.00001 2.05891 R12 2.05966 -0.00001 0.00000 -0.00004 -0.00004 2.05963 R13 2.05146 0.00003 0.00000 0.00040 0.00040 2.05187 R14 2.04857 -0.00003 0.00000 -0.00016 -0.00016 2.04841 R15 4.49100 -0.00002 0.00000 -0.01612 -0.01613 4.47487 R16 2.05227 0.00008 0.00000 0.00005 0.00005 2.05232 R17 2.04810 0.00001 0.00000 -0.00007 -0.00007 2.04803 R18 4.46549 0.00016 0.00000 0.01502 0.01501 4.48050 R19 2.69081 -0.00008 0.00000 -0.00029 -0.00029 2.69052 R20 2.69445 -0.00009 0.00000 -0.00066 -0.00066 2.69380 A1 2.05868 -0.00008 0.00000 0.00012 0.00012 2.05880 A2 2.09171 0.00009 0.00000 0.00085 0.00084 2.09255 A3 2.11745 0.00001 0.00000 0.00018 0.00018 2.11762 A4 2.05943 -0.00009 0.00000 -0.00005 -0.00006 2.05938 A5 2.09046 0.00009 0.00000 -0.00043 -0.00043 2.09003 A6 2.11803 0.00001 0.00000 0.00127 0.00126 2.11929 A7 2.11933 -0.00002 0.00000 -0.00025 -0.00025 2.11908 A8 2.04443 0.00004 0.00000 -0.00003 -0.00004 2.04440 A9 2.11927 -0.00002 0.00000 0.00032 0.00032 2.11959 A10 2.10441 0.00011 0.00000 0.00027 0.00027 2.10468 A11 2.12278 -0.00008 0.00000 0.00000 0.00000 2.12278 A12 2.05599 -0.00004 0.00000 -0.00028 -0.00028 2.05572 A13 2.10444 0.00012 0.00000 0.00031 0.00031 2.10475 A14 2.05591 -0.00004 0.00000 -0.00021 -0.00021 2.05570 A15 2.12283 -0.00008 0.00000 -0.00010 -0.00010 2.12273 A16 2.11955 -0.00004 0.00000 -0.00030 -0.00030 2.11925 A17 2.04427 0.00004 0.00000 0.00021 0.00021 2.04448 A18 2.11923 0.00000 0.00000 0.00011 0.00011 2.11934 A19 2.16881 -0.00003 0.00000 -0.00260 -0.00262 2.16619 A20 2.11431 0.00009 0.00000 0.00163 0.00163 2.11594 A21 1.59515 -0.00028 0.00000 -0.00159 -0.00159 1.59356 A22 1.95187 -0.00006 0.00000 -0.00076 -0.00076 1.95112 A23 1.43761 0.00019 0.00000 0.00806 0.00808 1.44569 A24 1.98000 0.00011 0.00000 -0.00167 -0.00168 1.97832 A25 2.16258 0.00015 0.00000 0.00377 0.00376 2.16634 A26 2.11654 -0.00005 0.00000 0.00062 0.00062 2.11716 A27 1.59844 -0.00020 0.00000 -0.00552 -0.00551 1.59292 A28 1.95302 -0.00009 0.00000 -0.00276 -0.00276 1.95026 A29 1.44919 0.00010 0.00000 -0.00104 -0.00103 1.44816 A30 1.97180 0.00014 0.00000 0.00311 0.00311 1.97491 A31 1.27757 0.00016 0.00000 0.00069 0.00068 1.27825 A32 1.98701 -0.00010 0.00000 -0.01158 -0.01158 1.97544 A33 1.87140 -0.00008 0.00000 0.00618 0.00618 1.87758 A34 1.98257 -0.00004 0.00000 0.00011 0.00010 1.98267 A35 1.86384 0.00000 0.00000 0.00098 0.00098 1.86482 A36 2.24380 0.00008 0.00000 0.00279 0.00279 2.24658 D1 -0.00463 0.00001 0.00000 0.00050 0.00050 -0.00413 D2 -2.96194 -0.00006 0.00000 -0.00437 -0.00437 -2.96631 D3 2.95215 0.00013 0.00000 0.00737 0.00737 2.95953 D4 -0.00516 0.00005 0.00000 0.00251 0.00251 -0.00265 D5 -0.02122 0.00002 0.00000 0.00197 0.00197 -0.01925 D6 3.13789 0.00001 0.00000 0.00101 0.00101 3.13890 D7 -2.97514 -0.00010 0.00000 -0.00509 -0.00508 -2.98022 D8 0.18397 -0.00011 0.00000 -0.00604 -0.00604 0.17793 D9 0.64011 -0.00005 0.00000 0.00136 0.00136 0.64147 D10 -2.85719 -0.00006 0.00000 -0.00494 -0.00494 -2.86213 D11 -0.78606 -0.00009 0.00000 -0.00752 -0.00753 -0.79358 D12 -2.69265 0.00006 0.00000 0.00847 0.00847 -2.68418 D13 0.09323 0.00005 0.00000 0.00217 0.00217 0.09540 D14 2.16437 0.00002 0.00000 -0.00041 -0.00042 2.16395 D15 0.02787 -0.00004 0.00000 -0.00262 -0.00262 0.02525 D16 -3.13236 0.00000 0.00000 -0.00032 -0.00032 -3.13268 D17 2.98212 0.00005 0.00000 0.00214 0.00214 2.98426 D18 -0.17811 0.00009 0.00000 0.00444 0.00444 -0.17367 D19 -0.64447 0.00001 0.00000 0.00245 0.00246 -0.64202 D20 2.86256 0.00000 0.00000 -0.00262 -0.00262 2.85995 D21 0.79834 -0.00001 0.00000 -0.00276 -0.00276 0.79558 D22 2.68774 -0.00006 0.00000 -0.00243 -0.00243 2.68531 D23 -0.08841 -0.00007 0.00000 -0.00750 -0.00750 -0.09591 D24 -2.15263 -0.00008 0.00000 -0.00764 -0.00765 -2.16028 D25 -0.02564 0.00003 0.00000 0.00230 0.00230 -0.02334 D26 3.12047 0.00003 0.00000 0.00205 0.00205 3.12252 D27 3.13539 -0.00001 0.00000 -0.00010 -0.00009 3.13530 D28 -0.00168 -0.00001 0.00000 -0.00035 -0.00035 -0.00203 D29 -0.00103 0.00000 0.00000 0.00024 0.00024 -0.00079 D30 -3.13785 -0.00001 0.00000 -0.00066 -0.00066 -3.13852 D31 3.13621 0.00000 0.00000 0.00049 0.00049 3.13670 D32 -0.00061 -0.00001 0.00000 -0.00042 -0.00042 -0.00103 D33 0.02471 -0.00003 0.00000 -0.00240 -0.00240 0.02231 D34 -3.13515 -0.00002 0.00000 -0.00140 -0.00140 -3.13654 D35 -3.12184 -0.00001 0.00000 -0.00145 -0.00145 -3.12330 D36 0.00149 0.00000 0.00000 -0.00045 -0.00045 0.00103 D37 0.87701 0.00002 0.00000 0.00285 0.00284 0.87985 D38 -1.02336 -0.00001 0.00000 0.00054 0.00053 -1.02282 D39 2.67200 0.00008 0.00000 0.00260 0.00260 2.67460 D40 -1.29414 0.00002 0.00000 0.00576 0.00575 -1.28840 D41 3.08867 0.00000 0.00000 0.00344 0.00344 3.09211 D42 0.50084 0.00008 0.00000 0.00550 0.00550 0.50635 D43 3.05970 0.00001 0.00000 0.00328 0.00328 3.06298 D44 1.15933 -0.00002 0.00000 0.00097 0.00097 1.16030 D45 -1.42849 0.00007 0.00000 0.00303 0.00303 -1.42546 D46 -0.87882 -0.00010 0.00000 -0.00314 -0.00315 -0.88197 D47 1.02721 -0.00014 0.00000 -0.01570 -0.01571 1.01150 D48 -2.68372 -0.00006 0.00000 -0.00969 -0.00970 -2.69342 D49 1.28495 0.00007 0.00000 0.00142 0.00142 1.28638 D50 -3.09220 0.00003 0.00000 -0.01114 -0.01114 -3.10334 D51 -0.51995 0.00011 0.00000 -0.00513 -0.00513 -0.52507 D52 -3.06310 0.00001 0.00000 -0.00191 -0.00191 -3.06501 D53 -1.15707 -0.00003 0.00000 -0.01447 -0.01447 -1.17154 D54 1.41518 0.00006 0.00000 -0.00846 -0.00846 1.40673 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.041552 0.001800 NO RMS Displacement 0.006371 0.001200 NO Predicted change in Energy=-9.985207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650368 0.109498 -0.417673 2 6 0 -1.637420 -1.349341 -0.463713 3 6 0 -2.810474 -2.059633 0.029041 4 6 0 -3.896781 -1.394330 0.490112 5 6 0 -3.911138 0.052938 0.532956 6 6 0 -2.838145 0.765841 0.113533 7 6 0 -0.495750 0.813272 -0.666950 8 6 0 -0.470464 -2.011872 -0.759405 9 1 0 -2.782404 -3.148676 -0.003932 10 1 0 -4.782482 -1.921684 0.842985 11 1 0 -4.807293 0.540840 0.914965 12 1 0 -2.832452 1.855304 0.144126 13 1 0 0.248246 0.521979 -1.402192 14 1 0 0.265131 -1.659692 -1.476591 15 1 0 -0.404750 1.858556 -0.394749 16 1 0 -0.355661 -3.069621 -0.553148 17 16 0 0.752143 -0.633054 0.732454 18 8 0 0.268745 -0.672670 2.071054 19 8 0 2.101008 -0.620022 0.271554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459623 0.000000 3 C 2.500105 1.457181 0.000000 4 C 2.851656 2.452859 1.354724 0.000000 5 C 2.453156 2.851234 2.434820 1.447973 0.000000 6 C 1.457319 2.499790 2.826872 2.434925 1.354791 7 C 1.374983 2.453897 3.754455 4.216551 3.699021 8 C 2.451361 1.374106 2.469732 3.698959 4.215671 9 H 3.473958 2.181740 1.089904 2.136269 3.436950 10 H 3.940190 3.453470 2.137838 1.089536 2.180480 11 H 3.453716 3.939751 3.396264 2.180462 1.089529 12 H 2.181921 3.473805 3.916690 3.436950 2.136182 13 H 2.178108 2.817502 4.250755 4.943106 4.611429 14 H 2.814334 2.177599 3.447640 4.610840 4.940911 15 H 2.147392 3.437271 4.617283 4.853712 4.051623 16 H 3.435320 2.147153 2.717560 4.053952 4.855041 17 S 2.765183 2.766567 3.901559 4.717072 4.717688 18 O 3.238602 3.242898 3.946527 4.513510 4.512612 19 O 3.883305 3.879222 5.123861 6.051512 6.055337 6 7 8 9 10 6 C 0.000000 7 C 2.469457 0.000000 8 C 3.752816 2.826770 0.000000 9 H 3.916675 4.622273 2.684795 0.000000 10 H 3.396371 5.304334 4.601010 2.494613 0.000000 11 H 2.137864 4.600660 5.303578 4.307792 2.463701 12 H 1.089908 2.683999 4.620650 5.006420 4.307745 13 H 3.447129 1.085801 2.711111 4.961217 6.026652 14 H 4.247590 2.711089 1.086042 3.697738 5.561247 15 H 2.715472 1.083971 3.888124 5.556828 5.914959 16 H 4.617138 3.887086 1.083768 2.489371 4.781600 17 S 3.902581 2.368001 2.370981 4.400414 5.683737 18 O 3.943852 3.207669 3.217357 4.443611 5.346315 19 O 5.132331 3.110993 3.100418 5.506151 7.028748 11 12 13 14 15 11 H 0.000000 12 H 2.494395 0.000000 13 H 5.561299 3.695884 0.000000 14 H 6.024231 4.957513 2.183004 0.000000 15 H 4.778505 2.486792 1.796603 3.741281 0.000000 16 H 5.916740 5.556579 3.739675 1.796115 4.930966 17 S 5.684951 4.403110 2.478856 2.484159 2.969361 18 O 5.345587 4.440847 3.673015 3.682392 3.597344 19 O 7.034643 5.521096 2.745599 2.739957 3.586939 16 17 18 19 16 H 0.000000 17 S 2.969320 0.000000 18 O 3.608558 1.423760 0.000000 19 O 3.565935 1.425495 2.568689 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 -0.655677 0.727456 -0.648637 2 6 0 -0.655110 -0.732163 -0.645112 3 6 0 -1.798927 -1.415144 -0.054693 4 6 0 -2.849312 -0.725203 0.451220 5 6 0 -2.851564 0.722755 0.444996 6 6 0 -1.802911 1.411702 -0.066021 7 6 0 0.485221 1.412356 -0.994820 8 6 0 0.486320 -1.414412 -0.991294 9 1 0 -1.780049 -2.504881 -0.051838 10 1 0 -3.714104 -1.232594 0.877576 11 1 0 -3.718374 1.231076 0.866093 12 1 0 -1.788244 2.501486 -0.073408 13 1 0 1.178937 1.089835 -1.765341 14 1 0 1.176957 -1.093168 -1.765444 15 1 0 0.600137 2.465459 -0.765124 16 1 0 0.607206 -2.465494 -0.756418 17 16 0 1.810423 0.003687 0.371534 18 8 0 1.413097 0.013750 1.738693 19 8 0 3.127218 -0.010599 -0.174252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0042355 0.7016967 0.6552561 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 337.7422386963 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008807 0.000629 0.001056 Ang= 1.02 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) = 0.400824521324E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000413212 0.000889759 -0.000303062 2 6 0.000413039 -0.000093725 -0.000081437 3 6 0.000095915 -0.000191396 0.000049713 4 6 -0.000146349 0.000018205 0.000053591 5 6 -0.000119985 0.000018883 -0.000023134 6 6 0.000086282 0.000114584 0.000119393 7 6 -0.000641449 -0.000522375 -0.000045991 8 6 0.000027379 -0.000021556 -0.000029524 9 1 0.000003284 -0.000007500 0.000000143 10 1 -0.000015404 0.000001696 -0.000009730 11 1 -0.000015923 -0.000001205 -0.000016882 12 1 0.000029829 0.000002038 0.000049786 13 1 0.000017980 0.000006702 -0.000018261 14 1 0.000019933 0.000048962 0.000187869 15 1 -0.000084715 -0.000061326 0.000025071 16 1 -0.000135692 -0.000084236 -0.000022760 17 16 -0.000093501 -0.000252049 -0.000123968 18 8 0.000117736 -0.000023900 0.000149298 19 8 0.000028429 0.000158437 0.000039886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889759 RMS 0.000200194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791997 RMS 0.000104140 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 --- -0.06432 0.00402 0.00521 0.00909 0.01068 Eigenvalues --- 0.01198 0.01258 0.01617 0.01866 0.02252 Eigenvalues --- 0.02289 0.02632 0.02743 0.02951 0.02970 Eigenvalues --- 0.03276 0.03491 0.03898 0.03988 0.04391 Eigenvalues --- 0.04591 0.05092 0.05195 0.06150 0.10054 Eigenvalues --- 0.10243 0.10528 0.10906 0.11424 0.11539 Eigenvalues --- 0.14968 0.15327 0.16093 0.25723 0.25777 Eigenvalues --- 0.26173 0.26322 0.27028 0.27049 0.27698 Eigenvalues --- 0.28122 0.32361 0.37451 0.40305 0.47371 Eigenvalues --- 0.50058 0.51331 0.51962 0.53508 0.54313 Eigenvalues --- 0.71537 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D12 D19 1 -0.59088 -0.57702 0.23142 0.19120 -0.18525 D22 A31 A23 A29 D11 1 -0.17969 0.17128 0.11059 0.10628 0.10293 RFO step: Lambda0=4.230650104D-07 Lambda=-1.04482913D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322833 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75829 0.00027 0.00000 0.00072 0.00072 2.75900 R2 2.75393 0.00007 0.00000 -0.00011 -0.00011 2.75382 R3 2.59834 -0.00079 0.00000 -0.00201 -0.00202 2.59633 R4 2.75367 0.00012 0.00000 0.00002 0.00002 2.75369 R5 2.59668 -0.00014 0.00000 -0.00010 -0.00010 2.59659 R6 2.56006 0.00021 0.00000 0.00056 0.00056 2.56062 R7 2.05962 0.00001 0.00000 -0.00001 -0.00001 2.05961 R8 2.73627 0.00011 0.00000 -0.00015 -0.00015 2.73612 R9 2.05893 0.00001 0.00000 -0.00001 -0.00001 2.05891 R10 2.56018 0.00014 0.00000 0.00043 0.00043 2.56061 R11 2.05891 0.00001 0.00000 0.00000 0.00000 2.05891 R12 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05960 R13 2.05187 0.00002 0.00000 -0.00005 -0.00005 2.05182 R14 2.04841 -0.00006 0.00000 0.00025 0.00025 2.04866 R15 4.47487 0.00015 0.00000 0.00209 0.00209 4.47696 R16 2.05232 -0.00009 0.00000 -0.00022 -0.00022 2.05211 R17 2.04803 0.00006 0.00000 0.00038 0.00038 2.04841 R18 4.48050 -0.00008 0.00000 -0.00443 -0.00443 4.47608 R19 2.69052 0.00010 0.00000 0.00012 0.00012 2.69063 R20 2.69380 0.00002 0.00000 0.00028 0.00028 2.69407 A1 2.05880 0.00004 0.00000 0.00011 0.00011 2.05891 A2 2.09255 -0.00011 0.00000 -0.00113 -0.00113 2.09141 A3 2.11762 0.00007 0.00000 0.00097 0.00097 2.11860 A4 2.05938 -0.00002 0.00000 -0.00023 -0.00023 2.05915 A5 2.09003 0.00007 0.00000 0.00139 0.00139 2.09142 A6 2.11929 -0.00004 0.00000 -0.00093 -0.00093 2.11836 A7 2.11908 -0.00003 0.00000 0.00006 0.00006 2.11914 A8 2.04440 0.00001 0.00000 0.00013 0.00013 2.04453 A9 2.11959 0.00002 0.00000 -0.00020 -0.00020 2.11939 A10 2.10468 0.00002 0.00000 0.00003 0.00003 2.10471 A11 2.12278 0.00000 0.00000 -0.00006 -0.00006 2.12272 A12 2.05572 -0.00002 0.00000 0.00004 0.00004 2.05575 A13 2.10475 0.00002 0.00000 -0.00001 -0.00002 2.10473 A14 2.05570 -0.00002 0.00000 0.00003 0.00003 2.05573 A15 2.12273 0.00000 0.00000 -0.00002 -0.00002 2.12271 A16 2.11925 -0.00002 0.00000 -0.00001 -0.00001 2.11923 A17 2.04448 0.00000 0.00000 -0.00007 -0.00007 2.04441 A18 2.11934 0.00002 0.00000 0.00008 0.00008 2.11942 A19 2.16619 0.00009 0.00000 0.00313 0.00313 2.16932 A20 2.11594 -0.00014 0.00000 -0.00220 -0.00220 2.11375 A21 1.59356 0.00015 0.00000 0.00075 0.00075 1.59431 A22 1.95112 0.00003 0.00000 -0.00078 -0.00078 1.95034 A23 1.44569 -0.00004 0.00000 -0.00057 -0.00057 1.44512 A24 1.97832 -0.00004 0.00000 0.00026 0.00025 1.97858 A25 2.16634 -0.00008 0.00000 -0.00059 -0.00059 2.16575 A26 2.11716 0.00004 0.00000 -0.00094 -0.00095 2.11622 A27 1.59292 -0.00002 0.00000 0.00053 0.00053 1.59345 A28 1.95026 0.00005 0.00000 0.00151 0.00151 1.95177 A29 1.44816 -0.00007 0.00000 -0.00272 -0.00272 1.44544 A30 1.97491 0.00006 0.00000 0.00217 0.00217 1.97708 A31 1.27825 -0.00009 0.00000 0.00046 0.00045 1.27870 A32 1.97544 0.00004 0.00000 0.00516 0.00516 1.98059 A33 1.87758 0.00001 0.00000 -0.00532 -0.00532 1.87226 A34 1.98267 0.00011 0.00000 0.00333 0.00333 1.98599 A35 1.86482 0.00005 0.00000 -0.00163 -0.00163 1.86319 A36 2.24658 -0.00011 0.00000 -0.00130 -0.00130 2.24529 D1 -0.00413 0.00006 0.00000 0.00118 0.00118 -0.00295 D2 -2.96631 0.00004 0.00000 -0.00014 -0.00014 -2.96645 D3 2.95953 0.00004 0.00000 0.00096 0.00096 2.96048 D4 -0.00265 0.00002 0.00000 -0.00037 -0.00037 -0.00302 D5 -0.01925 -0.00008 0.00000 -0.00249 -0.00249 -0.02173 D6 3.13890 -0.00005 0.00000 -0.00215 -0.00215 3.13675 D7 -2.98022 -0.00005 0.00000 -0.00203 -0.00203 -2.98225 D8 0.17793 -0.00002 0.00000 -0.00169 -0.00169 0.17624 D9 0.64147 0.00004 0.00000 0.00148 0.00148 0.64295 D10 -2.86213 -0.00001 0.00000 0.00181 0.00181 -2.86032 D11 -0.79358 -0.00001 0.00000 0.00187 0.00187 -0.79171 D12 -2.68418 0.00002 0.00000 0.00114 0.00114 -2.68304 D13 0.09540 -0.00003 0.00000 0.00148 0.00147 0.09687 D14 2.16395 -0.00003 0.00000 0.00153 0.00153 2.16548 D15 0.02525 0.00000 0.00000 0.00064 0.00064 0.02590 D16 -3.13268 -0.00002 0.00000 0.00021 0.00021 -3.13247 D17 2.98426 0.00003 0.00000 0.00224 0.00224 2.98651 D18 -0.17367 0.00001 0.00000 0.00181 0.00181 -0.17186 D19 -0.64202 0.00012 0.00000 0.00296 0.00296 -0.63906 D20 2.85995 0.00010 0.00000 0.00276 0.00276 2.86271 D21 0.79558 0.00003 0.00000 0.00007 0.00007 0.79565 D22 2.68531 0.00010 0.00000 0.00150 0.00150 2.68681 D23 -0.09591 0.00008 0.00000 0.00130 0.00130 -0.09461 D24 -2.16028 0.00001 0.00000 -0.00139 -0.00139 -2.16167 D25 -0.02334 -0.00003 0.00000 -0.00128 -0.00128 -0.02462 D26 3.12252 -0.00002 0.00000 -0.00123 -0.00123 3.12129 D27 3.13530 -0.00001 0.00000 -0.00083 -0.00083 3.13446 D28 -0.00203 0.00000 0.00000 -0.00078 -0.00078 -0.00281 D29 -0.00079 0.00001 0.00000 -0.00001 -0.00001 -0.00080 D30 -3.13852 0.00001 0.00000 0.00015 0.00015 -3.13837 D31 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13663 D32 -0.00103 0.00001 0.00000 0.00010 0.00010 -0.00093 D33 0.02231 0.00005 0.00000 0.00193 0.00193 0.02424 D34 -3.13654 0.00002 0.00000 0.00158 0.00158 -3.13497 D35 -3.12330 0.00004 0.00000 0.00176 0.00176 -3.12154 D36 0.00103 0.00001 0.00000 0.00141 0.00141 0.00244 D37 0.87985 0.00011 0.00000 -0.00034 -0.00034 0.87951 D38 -1.02282 0.00003 0.00000 -0.00329 -0.00330 -1.02612 D39 2.67460 0.00013 0.00000 -0.00072 -0.00072 2.67387 D40 -1.28840 0.00003 0.00000 -0.00343 -0.00343 -1.29182 D41 3.09211 -0.00005 0.00000 -0.00638 -0.00638 3.08573 D42 0.50635 0.00005 0.00000 -0.00381 -0.00381 0.50254 D43 3.06298 0.00001 0.00000 -0.00235 -0.00235 3.06063 D44 1.16030 -0.00007 0.00000 -0.00530 -0.00530 1.15500 D45 -1.42546 0.00004 0.00000 -0.00273 -0.00273 -1.42819 D46 -0.88197 0.00012 0.00000 0.00157 0.00157 -0.88040 D47 1.01150 0.00011 0.00000 0.00686 0.00686 1.01837 D48 -2.69342 0.00013 0.00000 0.00677 0.00677 -2.68665 D49 1.28638 0.00004 0.00000 0.00105 0.00105 1.28743 D50 -3.10334 0.00004 0.00000 0.00635 0.00635 -3.09699 D51 -0.52507 0.00006 0.00000 0.00625 0.00625 -0.51882 D52 -3.06501 0.00007 0.00000 0.00164 0.00164 -3.06337 D53 -1.17154 0.00006 0.00000 0.00694 0.00694 -1.16460 D54 1.40673 0.00008 0.00000 0.00685 0.00684 1.41357 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.019583 0.001800 NO RMS Displacement 0.003228 0.001200 NO Predicted change in Energy=-5.012160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650678 0.110397 -0.416968 2 6 0 -1.636732 -1.348846 -0.461926 3 6 0 -2.810119 -2.059243 0.029909 4 6 0 -3.897871 -1.393955 0.488463 5 6 0 -3.912752 0.053242 0.530861 6 6 0 -2.838842 0.766446 0.113570 7 6 0 -0.496575 0.812873 -0.666407 8 6 0 -0.470285 -2.012448 -0.756985 9 1 0 -2.781584 -3.148306 -0.001883 10 1 0 -4.784160 -1.921504 0.839547 11 1 0 -4.809832 0.541016 0.910862 12 1 0 -2.832885 1.855865 0.145183 13 1 0 0.248734 0.523953 -1.401220 14 1 0 0.266296 -1.659713 -1.472712 15 1 0 -0.406814 1.858040 -0.392822 16 1 0 -0.358008 -3.070828 -0.551520 17 16 0 0.753166 -0.634946 0.731674 18 8 0 0.279107 -0.676570 2.073614 19 8 0 2.099525 -0.617838 0.263186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460002 0.000000 3 C 2.500268 1.457190 0.000000 4 C 2.851799 2.453167 1.355022 0.000000 5 C 2.453289 2.851622 2.435024 1.447894 0.000000 6 C 1.457259 2.500145 2.827073 2.435040 1.355019 7 C 1.373917 2.452509 3.753185 4.215760 3.698751 8 C 2.452633 1.374054 2.469052 3.698922 4.216184 9 H 3.474247 2.181830 1.089901 2.136418 3.437043 10 H 3.940325 3.453704 2.138065 1.089529 2.180426 11 H 3.453813 3.940139 3.396509 2.180414 1.089530 12 H 2.181809 3.474124 3.916871 3.437058 2.136425 13 H 2.178886 2.818622 4.251777 4.944047 4.612209 14 H 2.814724 2.177117 3.447002 4.610545 4.940947 15 H 2.145236 3.435345 4.615158 4.851764 4.049950 16 H 3.436465 2.146714 2.715551 4.052666 4.854644 17 S 2.766474 2.765130 3.901038 4.718834 4.720669 18 O 3.247520 3.248286 3.953712 4.524875 4.525969 19 O 3.880330 3.875536 5.122175 6.051601 6.055533 6 7 8 9 10 6 C 0.000000 7 C 2.469157 0.000000 8 C 3.753689 2.826895 0.000000 9 H 3.916873 4.621017 2.683740 0.000000 10 H 3.396524 5.303593 4.600728 2.494666 0.000000 11 H 2.138059 4.600638 5.304108 4.307899 2.463686 12 H 1.089894 2.684187 4.621648 5.006595 4.307915 13 H 3.447682 1.085776 2.713919 4.962505 6.027546 14 H 4.247871 2.710309 1.085928 3.697137 5.560771 15 H 2.713443 1.084103 3.888100 5.554806 5.913107 16 H 4.617526 3.887870 1.083969 2.486328 4.779836 17 S 3.904929 2.369105 2.368639 4.398812 5.685846 18 O 3.955461 3.213695 3.218454 4.448033 5.358120 19 O 5.130896 3.106576 3.096709 5.504431 7.029712 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 H 5.561933 3.696178 0.000000 14 H 6.024259 4.958003 2.184906 0.000000 15 H 4.777103 2.485011 1.796217 3.740831 0.000000 16 H 5.916309 5.557222 3.743337 1.797108 4.931663 17 S 5.688755 4.405437 2.479260 2.479215 2.970694 18 O 5.360206 4.451581 3.676499 3.680103 3.602505 19 O 7.035741 5.519222 2.738496 2.731222 3.583581 16 17 18 19 16 H 0.000000 17 S 2.968975 0.000000 18 O 3.609669 1.423822 0.000000 19 O 3.566563 1.425643 2.568078 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 -0.656974 0.730294 -0.645331 2 6 0 -0.654661 -0.729706 -0.644978 3 6 0 -1.798516 -1.415051 -0.057354 4 6 0 -2.850798 -0.727142 0.448183 5 6 0 -2.854280 0.720746 0.445716 6 6 0 -1.804925 1.412012 -0.061317 7 6 0 0.483052 1.415423 -0.989694 8 6 0 0.486594 -1.411468 -0.992487 9 1 0 -1.778588 -2.504769 -0.056485 10 1 0 -3.716028 -1.236408 0.871385 11 1 0 -3.722355 1.227264 0.866383 12 1 0 -1.790442 2.501805 -0.064567 13 1 0 1.178225 1.097821 -1.760909 14 1 0 1.178117 -1.087082 -1.764374 15 1 0 0.596338 2.467852 -0.755513 16 1 0 0.605411 -2.463800 -0.761253 17 16 0 1.810741 0.001902 0.371136 18 8 0 1.423011 0.005868 1.741142 19 8 0 3.124552 -0.006339 -0.182301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043740 0.7011437 0.6547219 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 337.7088418894 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001566 -0.000381 -0.000171 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400407115268E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 -0.000078831 -0.000192574 -0.000120365 2 6 0.000005337 -0.000076054 -0.000116769 3 6 -0.000229446 0.000008950 0.000150687 4 6 0.000123722 -0.000158574 -0.000075446 5 6 0.000112992 0.000168745 -0.000097812 6 6 -0.000161726 -0.000018889 0.000189387 7 6 0.000056927 0.000371903 -0.000051966 8 6 -0.000069204 0.000050717 -0.000000343 9 1 -0.000006491 0.000000483 -0.000002138 10 1 0.000003450 -0.000003344 0.000002638 11 1 0.000003978 0.000004244 0.000000368 12 1 -0.000001176 0.000001122 0.000028013 13 1 -0.000049294 -0.000125067 0.000013799 14 1 0.000058241 -0.000092782 -0.000019003 15 1 0.000052422 0.000043827 -0.000042698 16 1 -0.000023906 0.000018393 -0.000034087 17 16 0.000157349 -0.000086053 0.000111310 18 8 -0.000007786 -0.000022872 0.000030411 19 8 0.000053440 0.000107825 0.000034015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371903 RMS 0.000099596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219459 RMS 0.000050243 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 --- -0.06331 0.00419 0.00610 0.00706 0.01190 Eigenvalues --- 0.01199 0.01260 0.01617 0.01868 0.02238 Eigenvalues --- 0.02286 0.02647 0.02743 0.02950 0.02963 Eigenvalues --- 0.03282 0.03536 0.03888 0.03980 0.04427 Eigenvalues --- 0.04740 0.05093 0.05211 0.06143 0.10224 Eigenvalues --- 0.10331 0.10542 0.10906 0.11425 0.11552 Eigenvalues --- 0.14975 0.15336 0.16113 0.25747 0.25777 Eigenvalues --- 0.26180 0.26322 0.27035 0.27060 0.27698 Eigenvalues --- 0.28122 0.32481 0.37550 0.40492 0.47730 Eigenvalues --- 0.50061 0.51331 0.51972 0.53572 0.54313 Eigenvalues --- 0.71618 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D22 1 -0.60794 -0.55687 0.22329 -0.20490 -0.18151 D12 A31 A29 D11 A23 1 0.16762 0.16525 0.12836 0.10467 0.10180 RFO step: Lambda0=6.789952247D-07 Lambda=-3.54264772D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232001 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 0.00005 0.00000 -0.00057 -0.00057 2.75843 R2 2.75382 0.00010 0.00000 0.00016 0.00016 2.75398 R3 2.59633 0.00022 0.00000 0.00092 0.00092 2.59725 R4 2.75369 0.00014 0.00000 0.00020 0.00020 2.75389 R5 2.59659 0.00003 0.00000 0.00054 0.00054 2.59712 R6 2.56062 -0.00015 0.00000 -0.00027 -0.00027 2.56035 R7 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05960 R8 2.73612 0.00011 0.00000 0.00011 0.00011 2.73623 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56061 -0.00016 0.00000 -0.00028 -0.00028 2.56034 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R13 2.05182 -0.00001 0.00000 0.00013 0.00013 2.05195 R14 2.04866 0.00004 0.00000 -0.00011 -0.00011 2.04854 R15 4.47696 0.00015 0.00000 -0.00276 -0.00276 4.47420 R16 2.05211 0.00002 0.00000 -0.00003 -0.00003 2.05208 R17 2.04841 -0.00003 0.00000 0.00001 0.00001 2.04842 R18 4.47608 0.00018 0.00000 -0.00082 -0.00082 4.47526 R19 2.69063 0.00003 0.00000 0.00015 0.00015 2.69078 R20 2.69407 0.00004 0.00000 0.00023 0.00023 2.69431 A1 2.05891 -0.00002 0.00000 0.00006 0.00006 2.05896 A2 2.09141 0.00004 0.00000 0.00027 0.00027 2.09168 A3 2.11860 -0.00003 0.00000 -0.00043 -0.00043 2.11816 A4 2.05915 -0.00002 0.00000 0.00005 0.00004 2.05919 A5 2.09142 -0.00004 0.00000 -0.00030 -0.00030 2.09112 A6 2.11836 0.00006 0.00000 0.00005 0.00005 2.11841 A7 2.11914 -0.00001 0.00000 -0.00008 -0.00009 2.11905 A8 2.04453 0.00001 0.00000 0.00000 0.00000 2.04453 A9 2.11939 0.00000 0.00000 0.00008 0.00008 2.11947 A10 2.10471 0.00003 0.00000 0.00000 0.00000 2.10471 A11 2.12272 -0.00002 0.00000 0.00001 0.00001 2.12273 A12 2.05575 -0.00001 0.00000 -0.00001 -0.00001 2.05574 A13 2.10473 0.00003 0.00000 0.00001 0.00001 2.10474 A14 2.05573 -0.00001 0.00000 -0.00001 -0.00001 2.05572 A15 2.12271 -0.00002 0.00000 0.00000 0.00000 2.12271 A16 2.11923 -0.00001 0.00000 -0.00009 -0.00009 2.11914 A17 2.04441 0.00002 0.00000 0.00009 0.00009 2.04450 A18 2.11942 -0.00001 0.00000 -0.00001 -0.00001 2.11941 A19 2.16932 -0.00007 0.00000 -0.00199 -0.00199 2.16732 A20 2.11375 0.00005 0.00000 0.00093 0.00093 2.11468 A21 1.59431 -0.00002 0.00000 0.00057 0.00057 1.59489 A22 1.95034 0.00002 0.00000 0.00067 0.00067 1.95100 A23 1.44512 -0.00002 0.00000 0.00016 0.00016 1.44529 A24 1.97858 0.00000 0.00000 -0.00019 -0.00019 1.97839 A25 2.16575 0.00005 0.00000 0.00096 0.00096 2.16671 A26 2.11622 -0.00004 0.00000 -0.00097 -0.00096 2.11525 A27 1.59345 0.00005 0.00000 0.00131 0.00130 1.59476 A28 1.95177 -0.00003 0.00000 -0.00053 -0.00053 1.95125 A29 1.44544 -0.00001 0.00000 0.00023 0.00023 1.44567 A30 1.97708 0.00001 0.00000 0.00024 0.00024 1.97733 A31 1.27870 -0.00001 0.00000 0.00061 0.00061 1.27932 A32 1.98059 0.00001 0.00000 0.00191 0.00191 1.98250 A33 1.87226 -0.00002 0.00000 -0.00191 -0.00191 1.87035 A34 1.98599 -0.00002 0.00000 -0.00121 -0.00122 1.98478 A35 1.86319 0.00007 0.00000 0.00244 0.00244 1.86563 A36 2.24529 -0.00002 0.00000 -0.00102 -0.00102 2.24427 D1 -0.00295 0.00002 0.00000 0.00195 0.00195 -0.00100 D2 -2.96645 0.00003 0.00000 0.00323 0.00323 -2.96322 D3 2.96048 -0.00001 0.00000 0.00124 0.00124 2.96173 D4 -0.00302 0.00001 0.00000 0.00252 0.00252 -0.00050 D5 -0.02173 -0.00004 0.00000 -0.00312 -0.00312 -0.02485 D6 3.13675 -0.00002 0.00000 -0.00283 -0.00283 3.13392 D7 -2.98225 -0.00002 0.00000 -0.00248 -0.00248 -2.98472 D8 0.17624 -0.00001 0.00000 -0.00218 -0.00218 0.17406 D9 0.64295 -0.00003 0.00000 0.00011 0.00011 0.64306 D10 -2.86032 -0.00001 0.00000 -0.00112 -0.00112 -2.86145 D11 -0.79171 0.00000 0.00000 -0.00062 -0.00062 -0.79233 D12 -2.68304 -0.00005 0.00000 -0.00057 -0.00057 -2.68361 D13 0.09687 -0.00003 0.00000 -0.00180 -0.00180 0.09507 D14 2.16548 -0.00002 0.00000 -0.00130 -0.00130 2.16419 D15 0.02590 0.00001 0.00000 0.00033 0.00033 0.02623 D16 -3.13247 0.00000 0.00000 -0.00004 -0.00004 -3.13251 D17 2.98651 -0.00001 0.00000 -0.00101 -0.00101 2.98550 D18 -0.17186 -0.00002 0.00000 -0.00138 -0.00138 -0.17324 D19 -0.63906 -0.00004 0.00000 -0.00405 -0.00405 -0.64310 D20 2.86271 0.00002 0.00000 -0.00207 -0.00207 2.86063 D21 0.79565 -0.00002 0.00000 -0.00295 -0.00294 0.79270 D22 2.68681 -0.00002 0.00000 -0.00272 -0.00272 2.68409 D23 -0.09461 0.00004 0.00000 -0.00074 -0.00075 -0.09536 D24 -2.16167 0.00000 0.00000 -0.00162 -0.00162 -2.16329 D25 -0.02462 -0.00002 0.00000 -0.00160 -0.00160 -0.02622 D26 3.12129 -0.00001 0.00000 -0.00103 -0.00103 3.12027 D27 3.13446 -0.00001 0.00000 -0.00121 -0.00121 3.13325 D28 -0.00281 0.00000 0.00000 -0.00064 -0.00064 -0.00345 D29 -0.00080 0.00000 0.00000 0.00047 0.00047 -0.00033 D30 -3.13837 0.00002 0.00000 0.00113 0.00113 -3.13724 D31 3.13663 -0.00001 0.00000 -0.00008 -0.00008 3.13655 D32 -0.00093 0.00000 0.00000 0.00057 0.00057 -0.00036 D33 0.02424 0.00003 0.00000 0.00194 0.00194 0.02618 D34 -3.13497 0.00001 0.00000 0.00164 0.00164 -3.13333 D35 -3.12154 0.00001 0.00000 0.00126 0.00126 -3.12027 D36 0.00244 0.00000 0.00000 0.00096 0.00096 0.00340 D37 0.87951 -0.00005 0.00000 -0.00084 -0.00084 0.87867 D38 -1.02612 -0.00003 0.00000 0.00060 0.00060 -1.02552 D39 2.67387 0.00002 0.00000 0.00238 0.00238 2.67626 D40 -1.29182 0.00002 0.00000 0.00126 0.00126 -1.29056 D41 3.08573 0.00004 0.00000 0.00270 0.00270 3.08843 D42 0.50254 0.00009 0.00000 0.00448 0.00448 0.50702 D43 3.06063 0.00000 0.00000 0.00047 0.00047 3.06110 D44 1.15500 0.00002 0.00000 0.00191 0.00191 1.15690 D45 -1.42819 0.00008 0.00000 0.00369 0.00369 -1.42450 D46 -0.88040 -0.00002 0.00000 0.00135 0.00135 -0.87905 D47 1.01837 -0.00001 0.00000 0.00388 0.00388 1.02225 D48 -2.68665 0.00001 0.00000 0.00382 0.00382 -2.68283 D49 1.28743 0.00003 0.00000 0.00213 0.00213 1.28955 D50 -3.09699 0.00004 0.00000 0.00466 0.00466 -3.09233 D51 -0.51882 0.00006 0.00000 0.00460 0.00460 -0.51422 D52 -3.06337 -0.00001 0.00000 0.00166 0.00166 -3.06171 D53 -1.16460 0.00000 0.00000 0.00419 0.00419 -1.16041 D54 1.41357 0.00002 0.00000 0.00413 0.00413 1.41770 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.012165 0.001800 NO RMS Displacement 0.002320 0.001200 NO Predicted change in Energy=-1.431786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650812 0.109769 -0.416574 2 6 0 -1.637314 -1.349162 -0.461971 3 6 0 -2.811342 -2.059438 0.028828 4 6 0 -3.899212 -1.393960 0.486403 5 6 0 -3.913016 0.053247 0.530683 6 6 0 -2.838175 0.766089 0.115649 7 6 0 -0.496410 0.812553 -0.666451 8 6 0 -0.470085 -2.012866 -0.755020 9 1 0 -2.783111 -3.148489 -0.003336 10 1 0 -4.786306 -1.921272 0.835817 11 1 0 -4.809935 0.541200 0.910843 12 1 0 -2.830843 1.855416 0.150111 13 1 0 0.247316 0.522179 -1.402396 14 1 0 0.266831 -1.662565 -1.471575 15 1 0 -0.405910 1.857851 -0.393851 16 1 0 -0.358591 -3.070957 -0.547616 17 16 0 0.754098 -0.633336 0.730466 18 8 0 0.282255 -0.677225 2.073197 19 8 0 2.100255 -0.611401 0.261219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459699 0.000000 3 C 2.500134 1.457298 0.000000 4 C 2.851643 2.453080 1.354878 0.000000 5 C 2.453172 2.851479 2.434950 1.447951 0.000000 6 C 1.457342 2.499999 2.826988 2.434968 1.354872 7 C 1.374405 2.452852 3.753752 4.216258 3.699036 8 C 2.452395 1.374338 2.469428 3.699066 4.216116 9 H 3.474062 2.181920 1.089892 2.136328 3.437001 10 H 3.940168 3.453652 2.137944 1.089534 2.180474 11 H 3.453726 3.940001 3.396416 2.180461 1.089534 12 H 2.181946 3.473971 3.916781 3.436997 2.136292 13 H 2.178261 2.817472 4.250710 4.942959 4.611405 14 H 2.816301 2.177909 3.447298 4.611045 4.942081 15 H 2.146180 3.435975 4.616266 4.853069 4.051067 16 H 3.435699 2.146403 2.715041 4.051852 4.853588 17 S 2.766134 2.766435 3.903643 4.721378 4.721574 18 O 3.248856 3.250127 3.957310 4.529491 4.529154 19 O 3.879432 3.877720 5.125876 6.054478 6.055889 6 7 8 9 10 6 C 0.000000 7 C 2.469353 0.000000 8 C 3.753466 2.826929 0.000000 9 H 3.916773 4.621534 2.684168 0.000000 10 H 3.396434 5.304132 4.600969 2.494600 0.000000 11 H 2.137930 4.600868 5.304022 4.307847 2.463727 12 H 1.089897 2.684011 4.621260 5.006485 4.307830 13 H 3.447348 1.085845 2.712972 4.961317 6.026392 14 H 4.249553 2.712373 1.085912 3.696733 5.561041 15 H 2.714304 1.084043 3.888060 5.555810 5.914534 16 H 4.616403 3.887771 1.083976 2.486071 4.779155 17 S 3.903948 2.367644 2.368204 4.401853 5.689108 18 O 3.956290 3.214254 3.216949 4.451473 5.363681 19 O 5.129011 3.103366 3.098950 5.509452 7.033537 11 12 13 14 15 11 H 0.000000 12 H 2.494531 0.000000 13 H 5.561225 3.696331 0.000000 14 H 6.025450 4.960004 2.185927 0.000000 15 H 4.778204 2.485196 1.796632 3.742646 0.000000 16 H 5.915171 5.555898 3.742780 1.796780 4.931433 17 S 5.689511 4.402556 2.478133 2.479057 2.969128 18 O 5.363397 4.450159 3.676893 3.679204 3.603680 19 O 7.035710 5.514821 2.736056 2.732941 3.578713 16 17 18 19 16 H 0.000000 17 S 2.968765 0.000000 18 O 3.606841 1.423900 0.000000 19 O 3.570652 1.425767 2.567629 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 -0.656623 0.729197 -0.645192 2 6 0 -0.656229 -0.730501 -0.644037 3 6 0 -1.801510 -1.414128 -0.056922 4 6 0 -2.853326 -0.724596 0.446986 5 6 0 -2.854178 0.723354 0.445116 6 6 0 -1.803032 1.412857 -0.060212 7 6 0 0.484379 1.413199 -0.990509 8 6 0 0.485285 -1.413729 -0.988933 9 1 0 -1.782988 -2.503862 -0.055493 10 1 0 -3.719999 -1.232459 0.868927 11 1 0 -3.721611 1.231265 0.865438 12 1 0 -1.785916 2.502619 -0.061616 13 1 0 1.177631 1.092790 -1.762389 14 1 0 1.177448 -1.093136 -1.761808 15 1 0 0.599365 2.465804 -0.758234 16 1 0 0.602386 -2.465627 -0.754836 17 16 0 1.811273 0.001388 0.370329 18 8 0 1.425692 0.004625 1.741025 19 8 0 3.124898 -0.003814 -0.183904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054931 0.7008171 0.6543280 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 337.6936933212 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000360 -0.000098 0.000302 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) = 0.400243670737E-02 A.U. after 13 cycles NFock= 12 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 0.000011777 0.000126135 -0.000032857 2 6 0.000109022 -0.000062345 0.000025664 3 6 0.000027099 -0.000028425 -0.000010497 4 6 -0.000037826 -0.000000257 0.000002029 5 6 -0.000046243 -0.000003672 0.000000055 6 6 0.000048009 0.000036627 -0.000003031 7 6 -0.000064924 -0.000061230 0.000033370 8 6 -0.000023992 0.000074109 0.000069982 9 1 -0.000001267 -0.000002824 -0.000010833 10 1 0.000000168 0.000001943 0.000010650 11 1 0.000001215 -0.000002246 0.000012129 12 1 0.000001342 0.000002328 -0.000002167 13 1 -0.000024723 -0.000005960 -0.000043222 14 1 -0.000004904 -0.000024522 -0.000005803 15 1 0.000022596 -0.000007721 -0.000005403 16 1 -0.000002139 -0.000011381 -0.000032250 17 16 0.000014752 -0.000089372 -0.000030311 18 8 -0.000022164 -0.000001755 -0.000012260 19 8 -0.000007799 0.000060568 0.000034755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126135 RMS 0.000038058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087312 RMS 0.000018695 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 --- -0.06308 0.00461 0.00579 0.00693 0.01164 Eigenvalues --- 0.01208 0.01307 0.01618 0.01873 0.02177 Eigenvalues --- 0.02285 0.02645 0.02739 0.02880 0.02959 Eigenvalues --- 0.03242 0.03556 0.03703 0.03995 0.04443 Eigenvalues --- 0.04673 0.05062 0.05219 0.06123 0.10223 Eigenvalues --- 0.10405 0.10561 0.10906 0.11430 0.11559 Eigenvalues --- 0.14975 0.15342 0.16109 0.25753 0.25778 Eigenvalues --- 0.26181 0.26323 0.27036 0.27064 0.27700 Eigenvalues --- 0.28122 0.32634 0.37553 0.40545 0.47944 Eigenvalues --- 0.50062 0.51331 0.51973 0.53589 0.54313 Eigenvalues --- 0.71620 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D22 1 -0.59858 -0.56808 0.21891 -0.20640 -0.18371 A31 D12 A29 D11 A23 1 0.16618 0.16515 0.13389 0.10402 0.09946 RFO step: Lambda0=6.833696539D-09 Lambda=-1.01175249D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164703 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75843 0.00005 0.00000 -0.00001 -0.00001 2.75842 R2 2.75398 0.00000 0.00000 -0.00018 -0.00018 2.75380 R3 2.59725 -0.00009 0.00000 -0.00035 -0.00035 2.59690 R4 2.75389 0.00001 0.00000 -0.00001 -0.00001 2.75388 R5 2.59712 -0.00006 0.00000 0.00009 0.00009 2.59721 R6 2.56035 0.00005 0.00000 0.00014 0.00014 2.56049 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73623 0.00002 0.00000 -0.00001 -0.00001 2.73622 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56034 0.00005 0.00000 0.00015 0.00015 2.56049 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05195 0.00001 0.00000 0.00018 0.00018 2.05213 R14 2.04854 -0.00001 0.00000 -0.00005 -0.00005 2.04850 R15 4.47420 0.00001 0.00000 -0.00060 -0.00060 4.47360 R16 2.05208 -0.00001 0.00000 -0.00010 -0.00010 2.05197 R17 2.04842 0.00000 0.00000 0.00007 0.00007 2.04849 R18 4.47526 -0.00003 0.00000 0.00090 0.00090 4.47616 R19 2.69078 0.00000 0.00000 0.00005 0.00005 2.69083 R20 2.69431 -0.00002 0.00000 -0.00006 -0.00006 2.69425 A1 2.05896 0.00002 0.00000 0.00025 0.00025 2.05921 A2 2.09168 -0.00002 0.00000 -0.00090 -0.00090 2.09078 A3 2.11816 0.00000 0.00000 0.00066 0.00066 2.11883 A4 2.05919 -0.00001 0.00000 -0.00012 -0.00012 2.05907 A5 2.09112 0.00002 0.00000 0.00015 0.00015 2.09127 A6 2.11841 -0.00001 0.00000 -0.00001 -0.00001 2.11840 A7 2.11905 0.00000 0.00000 -0.00002 -0.00002 2.11903 A8 2.04453 0.00000 0.00000 0.00006 0.00006 2.04458 A9 2.11947 0.00000 0.00000 -0.00003 -0.00003 2.11944 A10 2.10471 0.00000 0.00000 0.00005 0.00005 2.10475 A11 2.12273 0.00000 0.00000 -0.00003 -0.00003 2.12270 A12 2.05574 -0.00001 0.00000 -0.00002 -0.00002 2.05573 A13 2.10474 0.00000 0.00000 -0.00002 -0.00002 2.10472 A14 2.05572 0.00000 0.00000 0.00002 0.00002 2.05574 A15 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A16 2.11914 -0.00001 0.00000 -0.00015 -0.00015 2.11900 A17 2.04450 0.00000 0.00000 0.00007 0.00007 2.04457 A18 2.11941 0.00001 0.00000 0.00008 0.00008 2.11949 A19 2.16732 0.00001 0.00000 -0.00027 -0.00027 2.16705 A20 2.11468 -0.00001 0.00000 0.00029 0.00029 2.11497 A21 1.59489 -0.00001 0.00000 0.00019 0.00019 1.59508 A22 1.95100 0.00000 0.00000 -0.00028 -0.00028 1.95072 A23 1.44529 0.00003 0.00000 0.00146 0.00147 1.44675 A24 1.97839 -0.00001 0.00000 -0.00096 -0.00096 1.97743 A25 2.16671 0.00000 0.00000 0.00027 0.00027 2.16698 A26 2.11525 0.00001 0.00000 -0.00004 -0.00004 2.11521 A27 1.59476 -0.00002 0.00000 0.00003 0.00003 1.59479 A28 1.95125 -0.00001 0.00000 -0.00034 -0.00034 1.95091 A29 1.44567 0.00002 0.00000 -0.00017 -0.00017 1.44550 A30 1.97733 0.00002 0.00000 0.00052 0.00052 1.97785 A31 1.27932 0.00000 0.00000 -0.00056 -0.00056 1.27876 A32 1.98250 -0.00001 0.00000 -0.00056 -0.00056 1.98194 A33 1.87035 -0.00001 0.00000 -0.00007 -0.00007 1.87028 A34 1.98478 -0.00001 0.00000 -0.00120 -0.00120 1.98358 A35 1.86563 0.00003 0.00000 0.00251 0.00251 1.86814 A36 2.24427 0.00000 0.00000 -0.00019 -0.00020 2.24407 D1 -0.00100 0.00001 0.00000 0.00194 0.00194 0.00094 D2 -2.96322 0.00001 0.00000 0.00179 0.00179 -2.96143 D3 2.96173 0.00001 0.00000 0.00206 0.00206 2.96379 D4 -0.00050 0.00000 0.00000 0.00191 0.00191 0.00142 D5 -0.02485 -0.00001 0.00000 -0.00175 -0.00175 -0.02660 D6 3.13392 -0.00001 0.00000 -0.00169 -0.00169 3.13224 D7 -2.98472 0.00000 0.00000 -0.00170 -0.00170 -2.98642 D8 0.17406 0.00000 0.00000 -0.00164 -0.00164 0.17241 D9 0.64306 0.00002 0.00000 0.00007 0.00007 0.64312 D10 -2.86145 0.00001 0.00000 -0.00092 -0.00092 -2.86237 D11 -0.79233 0.00000 0.00000 -0.00186 -0.00186 -0.79419 D12 -2.68361 0.00002 0.00000 0.00014 0.00014 -2.68347 D13 0.09507 0.00001 0.00000 -0.00085 -0.00085 0.09423 D14 2.16419 -0.00001 0.00000 -0.00178 -0.00178 2.16241 D15 0.02623 -0.00001 0.00000 -0.00094 -0.00094 0.02529 D16 -3.13251 -0.00001 0.00000 -0.00094 -0.00094 -3.13345 D17 2.98550 0.00000 0.00000 -0.00077 -0.00077 2.98473 D18 -0.17324 0.00000 0.00000 -0.00077 -0.00077 -0.17401 D19 -0.64310 0.00000 0.00000 -0.00066 -0.00066 -0.64377 D20 2.86063 0.00002 0.00000 -0.00022 -0.00022 2.86041 D21 0.79270 0.00001 0.00000 -0.00087 -0.00087 0.79184 D22 2.68409 -0.00001 0.00000 -0.00081 -0.00081 2.68328 D23 -0.09536 0.00002 0.00000 -0.00037 -0.00037 -0.09572 D24 -2.16329 0.00001 0.00000 -0.00101 -0.00101 -2.16430 D25 -0.02622 0.00000 0.00000 -0.00035 -0.00035 -0.02658 D26 3.12027 0.00001 0.00000 -0.00005 -0.00005 3.12022 D27 3.13325 0.00000 0.00000 -0.00036 -0.00036 3.13289 D28 -0.00345 0.00001 0.00000 -0.00005 -0.00005 -0.00350 D29 -0.00033 0.00000 0.00000 0.00062 0.00062 0.00029 D30 -3.13724 0.00001 0.00000 0.00093 0.00093 -3.13631 D31 3.13655 0.00000 0.00000 0.00032 0.00032 3.13687 D32 -0.00036 0.00000 0.00000 0.00064 0.00064 0.00028 D33 0.02618 0.00000 0.00000 0.00047 0.00047 0.02665 D34 -3.13333 0.00000 0.00000 0.00041 0.00041 -3.13292 D35 -3.12027 0.00000 0.00000 0.00014 0.00014 -3.12014 D36 0.00340 -0.00001 0.00000 0.00008 0.00008 0.00347 D37 0.87867 0.00002 0.00000 0.00115 0.00115 0.87982 D38 -1.02552 0.00002 0.00000 0.00258 0.00258 -1.02295 D39 2.67626 0.00005 0.00000 0.00372 0.00372 2.67998 D40 -1.29056 0.00001 0.00000 0.00153 0.00153 -1.28903 D41 3.08843 0.00002 0.00000 0.00296 0.00296 3.09139 D42 0.50702 0.00004 0.00000 0.00411 0.00411 0.51113 D43 3.06110 0.00000 0.00000 0.00126 0.00126 3.06236 D44 1.15690 0.00001 0.00000 0.00269 0.00269 1.15959 D45 -1.42450 0.00004 0.00000 0.00384 0.00383 -1.42067 D46 -0.87905 0.00000 0.00000 -0.00005 -0.00005 -0.87910 D47 1.02225 -0.00001 0.00000 -0.00067 -0.00067 1.02158 D48 -2.68283 0.00001 0.00000 0.00076 0.00076 -2.68206 D49 1.28955 0.00000 0.00000 0.00024 0.00024 1.28979 D50 -3.09233 -0.00001 0.00000 -0.00039 -0.00039 -3.09272 D51 -0.51422 0.00002 0.00000 0.00104 0.00104 -0.51317 D52 -3.06171 0.00000 0.00000 -0.00019 -0.00019 -3.06190 D53 -1.16041 -0.00001 0.00000 -0.00081 -0.00081 -1.16122 D54 1.41770 0.00001 0.00000 0.00062 0.00062 1.41832 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007049 0.001800 NO RMS Displacement 0.001647 0.001200 NO Predicted change in Energy=-5.025534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650908 0.109645 -0.416391 2 6 0 -1.637337 -1.349268 -0.462078 3 6 0 -2.811783 -2.059517 0.027739 4 6 0 -3.899558 -1.393955 0.485638 5 6 0 -3.912655 0.053201 0.531661 6 6 0 -2.837461 0.766041 0.117281 7 6 0 -0.496443 0.811420 -0.667801 8 6 0 -0.469973 -2.013085 -0.754563 9 1 0 -2.784038 -3.148552 -0.005389 10 1 0 -4.786977 -1.921234 0.834276 11 1 0 -4.809149 0.541139 0.912833 12 1 0 -2.829355 1.855305 0.153361 13 1 0 0.245935 0.520215 -1.404915 14 1 0 0.267257 -1.663307 -1.470966 15 1 0 -0.404770 1.856858 -0.396231 16 1 0 -0.358695 -3.071217 -0.547061 17 16 0 0.754176 -0.632393 0.730629 18 8 0 0.280369 -0.675993 2.072706 19 8 0 2.101058 -0.607671 0.263699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459691 0.000000 3 C 2.500029 1.457291 0.000000 4 C 2.851473 2.453122 1.354954 0.000000 5 C 2.453057 2.851580 2.435043 1.447946 0.000000 6 C 1.457247 2.500097 2.827093 2.435020 1.354952 7 C 1.374222 2.452047 3.753246 4.216076 3.699205 8 C 2.452539 1.374387 2.469458 3.699118 4.216156 9 H 3.474010 2.181951 1.089891 2.136376 3.437065 10 H 3.939995 3.453680 2.137993 1.089533 2.180460 11 H 3.453622 3.940103 3.396510 2.180468 1.089531 12 H 2.181899 3.474041 3.916877 3.437068 2.136406 13 H 2.178018 2.816137 4.249372 4.941999 4.611107 14 H 2.816886 2.178063 3.447258 4.611204 4.942528 15 H 2.146164 3.435521 4.616434 4.853764 4.052089 16 H 3.435808 2.146452 2.715064 4.051838 4.853479 17 S 2.765991 2.766911 3.904715 4.721995 4.721116 18 O 3.246947 3.249004 3.956948 4.528360 4.526367 19 O 3.879989 3.879731 5.128308 6.055980 6.055848 6 7 8 9 10 6 C 0.000000 7 C 2.469571 0.000000 8 C 3.753485 2.825961 0.000000 9 H 3.916878 4.620958 2.684295 0.000000 10 H 3.396489 5.303991 4.601018 2.494617 0.000000 11 H 2.137999 4.601184 5.304028 4.307903 2.463726 12 H 1.089892 2.684489 4.621196 5.006579 4.307920 13 H 3.447440 1.085938 2.711659 4.959764 6.025351 14 H 4.250122 2.711565 1.085858 3.696521 5.561111 15 H 2.715062 1.084018 3.887044 5.555880 5.915392 16 H 4.616295 3.886956 1.084013 2.486298 4.779146 17 S 3.902776 2.367329 2.368680 4.403604 5.690011 18 O 3.952722 3.213443 3.216252 4.452259 5.363052 19 O 5.128107 3.102986 3.101975 5.512952 7.035341 11 12 13 14 15 11 H 0.000000 12 H 2.494677 0.000000 13 H 5.561139 3.697039 0.000000 14 H 6.025942 4.960653 2.184625 0.000000 15 H 4.779468 2.486094 1.796518 3.741422 0.000000 16 H 5.914977 5.555661 3.741641 1.796560 4.930598 17 S 5.688669 4.400406 2.479388 2.479293 2.968053 18 O 5.360029 4.445418 3.677764 3.678664 3.602833 19 O 7.035062 5.512476 2.738226 2.736102 3.576113 16 17 18 19 16 H 0.000000 17 S 2.969653 0.000000 18 O 3.606754 1.423926 0.000000 19 O 3.574462 1.425737 2.567504 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 -0.656224 0.728059 -0.646249 2 6 0 -0.656712 -0.731629 -0.643172 3 6 0 -1.802886 -1.413630 -0.055926 4 6 0 -2.854122 -0.722564 0.447294 5 6 0 -2.853229 0.725380 0.444921 6 6 0 -1.801268 1.413458 -0.060868 7 6 0 0.485159 1.409744 -0.994150 8 6 0 0.484517 -1.416207 -0.986520 9 1 0 -1.785609 -2.503382 -0.053774 10 1 0 -3.721477 -1.229220 0.869287 11 1 0 -3.719828 1.234502 0.865489 12 1 0 -1.782577 2.503189 -0.062360 13 1 0 1.176748 1.086861 -1.766624 14 1 0 1.177174 -1.097753 -1.759761 15 1 0 0.601937 2.462720 -0.764585 16 1 0 0.600744 -2.467859 -0.750718 17 16 0 1.811428 0.001272 0.370206 18 8 0 1.423909 0.007124 1.740373 19 8 0 3.125919 -0.002759 -0.181902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058256 0.7008164 0.6543527 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 337.6975920619 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000792 0.000061 0.000190 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400206735787E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 -0.000030689 -0.000041145 -0.000041405 2 6 0.000072762 -0.000151207 0.000043327 3 6 -0.000031325 0.000003660 0.000031641 4 6 0.000025664 -0.000029973 -0.000013055 5 6 0.000026086 0.000027098 -0.000005910 6 6 -0.000035771 0.000004842 0.000003819 7 6 0.000115021 0.000153763 -0.000013449 8 6 -0.000051276 0.000048622 0.000050083 9 1 -0.000001737 0.000002126 -0.000010531 10 1 0.000001743 0.000001590 0.000004544 11 1 0.000002361 -0.000001459 0.000005674 12 1 -0.000005327 -0.000000476 -0.000009225 13 1 -0.000020737 -0.000016235 0.000012756 14 1 0.000002066 0.000008049 0.000002748 15 1 0.000018922 0.000008933 0.000014376 16 1 -0.000016197 0.000007339 -0.000018602 17 16 -0.000050835 -0.000045152 -0.000055458 18 8 -0.000008849 -0.000005599 -0.000006961 19 8 -0.000011883 0.000025224 0.000005628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153763 RMS 0.000041174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107978 RMS 0.000023921 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 --- -0.06180 0.00303 0.00607 0.00695 0.01134 Eigenvalues --- 0.01216 0.01355 0.01631 0.01886 0.02113 Eigenvalues --- 0.02266 0.02637 0.02730 0.02766 0.02957 Eigenvalues --- 0.03224 0.03547 0.03638 0.03994 0.04478 Eigenvalues --- 0.04632 0.05056 0.05228 0.06108 0.10256 Eigenvalues --- 0.10449 0.10696 0.10907 0.11435 0.11575 Eigenvalues --- 0.14976 0.15341 0.16110 0.25759 0.25779 Eigenvalues --- 0.26184 0.26323 0.27042 0.27070 0.27701 Eigenvalues --- 0.28122 0.32647 0.37632 0.40593 0.47998 Eigenvalues --- 0.50061 0.51333 0.51992 0.53592 0.54313 Eigenvalues --- 0.71571 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D22 1 -0.59259 -0.57946 0.21788 -0.20340 -0.18464 D12 A31 A29 A23 D11 1 0.16846 0.16599 0.12273 0.10840 0.09040 RFO step: Lambda0=3.761297195D-08 Lambda=-7.14300061D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091551 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75842 0.00009 0.00000 0.00025 0.00025 2.75867 R2 2.75380 0.00001 0.00000 0.00008 0.00008 2.75388 R3 2.59690 0.00011 0.00000 0.00056 0.00056 2.59746 R4 2.75388 0.00001 0.00000 0.00006 0.00006 2.75394 R5 2.59721 -0.00009 0.00000 -0.00049 -0.00049 2.59672 R6 2.56049 -0.00003 0.00000 -0.00011 -0.00011 2.56038 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73622 0.00002 0.00000 0.00006 0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56049 -0.00002 0.00000 -0.00006 -0.00006 2.56043 R11 2.05891 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R13 2.05213 -0.00002 0.00000 -0.00005 -0.00005 2.05207 R14 2.04850 0.00001 0.00000 -0.00006 -0.00006 2.04844 R15 4.47360 -0.00002 0.00000 -0.00059 -0.00059 4.47301 R16 2.05197 0.00000 0.00000 -0.00001 -0.00001 2.05196 R17 2.04849 -0.00001 0.00000 -0.00004 -0.00004 2.04845 R18 4.47616 -0.00004 0.00000 0.00087 0.00087 4.47703 R19 2.69083 0.00000 0.00000 -0.00001 -0.00001 2.69082 R20 2.69425 -0.00001 0.00000 -0.00002 -0.00002 2.69423 A1 2.05921 -0.00002 0.00000 -0.00018 -0.00018 2.05903 A2 2.09078 0.00004 0.00000 0.00068 0.00068 2.09145 A3 2.11883 -0.00002 0.00000 -0.00056 -0.00056 2.11827 A4 2.05907 0.00000 0.00000 0.00006 0.00006 2.05914 A5 2.09127 0.00000 0.00000 -0.00007 -0.00007 2.09120 A6 2.11840 0.00000 0.00000 0.00016 0.00016 2.11857 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04458 0.00000 0.00000 -0.00008 -0.00008 2.04450 A9 2.11944 0.00000 0.00000 0.00007 0.00007 2.11951 A10 2.10475 0.00001 0.00000 -0.00002 -0.00002 2.10473 A11 2.12270 0.00000 0.00000 0.00007 0.00007 2.12277 A12 2.05573 -0.00001 0.00000 -0.00006 -0.00006 2.05567 A13 2.10472 0.00001 0.00000 0.00004 0.00004 2.10476 A14 2.05574 -0.00001 0.00000 -0.00008 -0.00008 2.05567 A15 2.12271 -0.00001 0.00000 0.00003 0.00003 2.12275 A16 2.11900 0.00000 0.00000 0.00008 0.00008 2.11907 A17 2.04457 0.00000 0.00000 -0.00002 -0.00002 2.04454 A18 2.11949 0.00000 0.00000 -0.00005 -0.00005 2.11944 A19 2.16705 -0.00003 0.00000 -0.00095 -0.00095 2.16610 A20 2.11497 0.00004 0.00000 0.00059 0.00059 2.11556 A21 1.59508 -0.00008 0.00000 -0.00069 -0.00069 1.59439 A22 1.95072 0.00000 0.00000 0.00051 0.00051 1.95123 A23 1.44675 0.00002 0.00000 -0.00009 -0.00009 1.44666 A24 1.97743 0.00003 0.00000 0.00013 0.00013 1.97756 A25 2.16698 0.00001 0.00000 0.00021 0.00020 2.16719 A26 2.11521 -0.00001 0.00000 -0.00011 -0.00011 2.11510 A27 1.59479 -0.00002 0.00000 -0.00075 -0.00075 1.59404 A28 1.95091 0.00000 0.00000 0.00017 0.00017 1.95108 A29 1.44550 0.00001 0.00000 -0.00109 -0.00109 1.44441 A30 1.97785 0.00002 0.00000 0.00118 0.00118 1.97903 A31 1.27876 0.00006 0.00000 0.00041 0.00041 1.27917 A32 1.98194 0.00000 0.00000 0.00085 0.00085 1.98279 A33 1.87028 -0.00003 0.00000 -0.00190 -0.00190 1.86838 A34 1.98358 -0.00003 0.00000 -0.00098 -0.00098 1.98260 A35 1.86814 0.00001 0.00000 0.00142 0.00142 1.86956 A36 2.24407 0.00001 0.00000 0.00024 0.00024 2.24431 D1 0.00094 0.00000 0.00000 0.00055 0.00055 0.00150 D2 -2.96143 -0.00001 0.00000 -0.00044 -0.00044 -2.96187 D3 2.96379 -0.00001 0.00000 0.00009 0.00009 2.96388 D4 0.00142 -0.00002 0.00000 -0.00090 -0.00090 0.00051 D5 -0.02660 0.00001 0.00000 -0.00053 -0.00053 -0.02713 D6 3.13224 0.00000 0.00000 -0.00086 -0.00085 3.13138 D7 -2.98642 0.00001 0.00000 -0.00020 -0.00020 -2.98662 D8 0.17241 0.00001 0.00000 -0.00052 -0.00052 0.17189 D9 0.64312 -0.00001 0.00000 -0.00027 -0.00027 0.64285 D10 -2.86237 0.00003 0.00000 0.00037 0.00037 -2.86200 D11 -0.79419 0.00002 0.00000 0.00025 0.00025 -0.79394 D12 -2.68347 -0.00002 0.00000 -0.00070 -0.00070 -2.68417 D13 0.09423 0.00002 0.00000 -0.00007 -0.00007 0.09416 D14 2.16241 0.00001 0.00000 -0.00018 -0.00018 2.16222 D15 0.02529 0.00000 0.00000 -0.00025 -0.00025 0.02503 D16 -3.13345 -0.00001 0.00000 -0.00037 -0.00037 -3.13382 D17 2.98473 0.00000 0.00000 0.00073 0.00073 2.98546 D18 -0.17401 0.00000 0.00000 0.00061 0.00061 -0.17339 D19 -0.64377 0.00001 0.00000 0.00238 0.00238 -0.64138 D20 2.86041 0.00001 0.00000 0.00142 0.00142 2.86183 D21 0.79184 0.00000 0.00000 0.00054 0.00054 0.79238 D22 2.68328 0.00001 0.00000 0.00136 0.00136 2.68465 D23 -0.09572 0.00001 0.00000 0.00040 0.00040 -0.09532 D24 -2.16430 0.00000 0.00000 -0.00048 -0.00048 -2.16478 D25 -0.02658 0.00000 0.00000 -0.00010 -0.00010 -0.02667 D26 3.12022 0.00000 0.00000 -0.00010 -0.00010 3.12012 D27 3.13289 0.00001 0.00000 0.00003 0.00003 3.13292 D28 -0.00350 0.00001 0.00000 0.00003 0.00003 -0.00347 D29 0.00029 0.00000 0.00000 0.00014 0.00014 0.00043 D30 -3.13631 0.00000 0.00000 0.00035 0.00035 -3.13596 D31 3.13687 0.00000 0.00000 0.00014 0.00014 3.13701 D32 0.00028 0.00000 0.00000 0.00035 0.00035 0.00063 D33 0.02665 -0.00001 0.00000 0.00019 0.00019 0.02684 D34 -3.13292 0.00000 0.00000 0.00053 0.00053 -3.13240 D35 -3.12014 -0.00001 0.00000 -0.00003 -0.00003 -3.12017 D36 0.00347 0.00000 0.00000 0.00031 0.00031 0.00378 D37 0.87982 -0.00003 0.00000 -0.00025 -0.00025 0.87957 D38 -1.02295 -0.00001 0.00000 0.00082 0.00082 -1.02212 D39 2.67998 0.00001 0.00000 0.00183 0.00183 2.68181 D40 -1.28903 -0.00001 0.00000 0.00061 0.00061 -1.28842 D41 3.09139 0.00000 0.00000 0.00168 0.00168 3.09308 D42 0.51113 0.00003 0.00000 0.00269 0.00269 0.51382 D43 3.06236 -0.00002 0.00000 0.00009 0.00009 3.06245 D44 1.15959 0.00000 0.00000 0.00117 0.00117 1.16076 D45 -1.42067 0.00002 0.00000 0.00217 0.00217 -1.41850 D46 -0.87910 -0.00004 0.00000 -0.00055 -0.00055 -0.87965 D47 1.02158 -0.00001 0.00000 0.00071 0.00071 1.02229 D48 -2.68206 -0.00001 0.00000 0.00173 0.00173 -2.68034 D49 1.28979 -0.00002 0.00000 -0.00017 -0.00017 1.28962 D50 -3.09272 0.00000 0.00000 0.00108 0.00108 -3.09164 D51 -0.51317 0.00000 0.00000 0.00210 0.00210 -0.51107 D52 -3.06190 -0.00002 0.00000 -0.00041 -0.00041 -3.06231 D53 -1.16122 0.00001 0.00000 0.00085 0.00085 -1.16037 D54 1.41832 0.00001 0.00000 0.00186 0.00186 1.42019 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007125 0.001800 NO RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-3.383933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650531 0.109276 -0.416595 2 6 0 -1.637198 -1.349789 -0.461728 3 6 0 -2.811868 -2.059746 0.028063 4 6 0 -3.899525 -1.393939 0.485713 5 6 0 -3.912285 0.053257 0.531629 6 6 0 -2.836963 0.765845 0.117251 7 6 0 -0.496119 0.811710 -0.668021 8 6 0 -0.470326 -2.013678 -0.754784 9 1 0 -2.784297 -3.148786 -0.005039 10 1 0 -4.787156 -1.920928 0.834252 11 1 0 -4.808636 0.541356 0.912939 12 1 0 -2.828508 1.855099 0.153738 13 1 0 0.246055 0.519754 -1.405001 14 1 0 0.267518 -1.663329 -1.470266 15 1 0 -0.404288 1.857144 -0.396610 16 1 0 -0.359543 -3.072007 -0.548130 17 16 0 0.753562 -0.632194 0.730624 18 8 0 0.279370 -0.677510 2.072504 19 8 0 2.100430 -0.603900 0.263888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459823 0.000000 3 C 2.500216 1.457321 0.000000 4 C 2.851629 2.453104 1.354895 0.000000 5 C 2.453120 2.851547 2.435011 1.447981 0.000000 6 C 1.457290 2.500112 2.827109 2.435050 1.354920 7 C 1.374517 2.452895 3.753996 4.216534 3.699270 8 C 2.452384 1.374126 2.469371 3.698962 4.215941 9 H 3.474157 2.181923 1.089891 2.136365 3.437069 10 H 3.940147 3.453693 2.137983 1.089534 2.180455 11 H 3.453691 3.940071 3.396442 2.180452 1.089533 12 H 2.181928 3.474094 3.916897 3.437082 2.136354 13 H 2.177724 2.816310 4.249517 4.941949 4.610852 14 H 2.816250 2.177934 3.447427 4.611146 4.942166 15 H 2.146757 3.436383 4.617231 4.854351 4.052368 16 H 3.435769 2.146137 2.714879 4.051693 4.853363 17 S 2.765059 2.766293 3.904329 4.721383 4.720124 18 O 3.246407 3.247695 3.955511 4.527067 4.525294 19 O 3.878322 3.879785 5.128915 6.055809 6.054443 6 7 8 9 10 6 C 0.000000 7 C 2.469475 0.000000 8 C 3.753287 2.826837 0.000000 9 H 3.916894 4.621777 2.684223 0.000000 10 H 3.396482 5.304444 4.600941 2.494692 0.000000 11 H 2.137992 4.601122 5.303813 4.307874 2.463634 12 H 1.089898 2.684024 4.621025 5.006598 4.307874 13 H 3.447146 1.085910 2.711874 4.959951 6.025313 14 H 4.249576 2.711560 1.085851 3.696897 5.561195 15 H 2.715308 1.083988 3.887919 5.556717 5.915943 16 H 4.616216 3.887967 1.083993 2.486015 4.779091 17 S 3.901616 2.367017 2.369142 4.403508 5.689563 18 O 3.951938 3.213975 3.215733 4.450780 5.361813 19 O 5.125968 3.100721 3.103860 5.514465 7.035532 11 12 13 14 15 11 H 0.000000 12 H 2.494637 0.000000 13 H 5.560865 3.696722 0.000000 14 H 6.025582 4.960051 2.184164 0.000000 15 H 4.779592 2.485907 1.796778 3.741362 0.000000 16 H 5.914858 5.555608 3.741889 1.796640 4.931683 17 S 5.687575 4.398938 2.479000 2.478587 2.967840 18 O 5.358920 4.444623 3.677988 3.677390 3.603939 19 O 7.033354 5.509377 2.736147 2.736649 3.573039 16 17 18 19 16 H 0.000000 17 S 2.971010 0.000000 18 O 3.606875 1.423922 0.000000 19 O 3.578043 1.425726 2.567638 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 -0.655326 0.728284 -0.646028 2 6 0 -0.656672 -0.731536 -0.643370 3 6 0 -1.803421 -1.413128 -0.056701 4 6 0 -2.854285 -0.721698 0.446638 5 6 0 -2.852413 0.726281 0.445119 6 6 0 -1.799978 1.413977 -0.060116 7 6 0 0.486341 1.410353 -0.993410 8 6 0 0.483751 -1.416477 -0.987627 9 1 0 -1.786806 -2.502892 -0.055251 10 1 0 -3.722116 -1.227963 0.868123 11 1 0 -3.718666 1.235668 0.866086 12 1 0 -1.780425 2.503699 -0.060482 13 1 0 1.177646 1.086941 -1.765875 14 1 0 1.177288 -1.097214 -1.759734 15 1 0 0.603720 2.463110 -0.763288 16 1 0 0.598937 -2.468561 -0.753337 17 16 0 1.810946 0.000288 0.370374 18 8 0 1.422907 0.003666 1.740398 19 8 0 3.125506 -0.000381 -0.181555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054955 0.7010398 0.6545201 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 337.7075047250 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 0.000058 0.000144 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400207583255E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126825 0.000192466 0.000016544 2 6 -0.000049199 0.000062168 -0.000043092 3 6 -0.000005849 -0.000010809 0.000011584 4 6 -0.000007174 -0.000003847 -0.000006048 5 6 0.000011443 0.000012311 0.000013532 6 6 -0.000014038 0.000006088 0.000004273 7 6 -0.000200715 -0.000194132 0.000009670 8 6 0.000076507 -0.000039174 -0.000005371 9 1 -0.000002199 -0.000000314 -0.000003323 10 1 0.000004007 -0.000001756 0.000006992 11 1 0.000001824 0.000001821 0.000001746 12 1 -0.000010922 0.000000061 -0.000025562 13 1 0.000023712 0.000035633 -0.000010990 14 1 -0.000005996 -0.000019286 -0.000032088 15 1 -0.000015982 -0.000019338 0.000004489 16 1 0.000019331 -0.000006582 -0.000002861 17 16 0.000054030 -0.000004663 0.000053137 18 8 -0.000004807 0.000003052 -0.000000459 19 8 -0.000000799 -0.000013700 0.000007826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200715 RMS 0.000052900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205781 RMS 0.000027076 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 --- -0.06111 -0.00044 0.00608 0.00696 0.01069 Eigenvalues --- 0.01216 0.01257 0.01637 0.01900 0.02171 Eigenvalues --- 0.02295 0.02647 0.02705 0.02746 0.02956 Eigenvalues --- 0.03201 0.03521 0.03773 0.04050 0.04531 Eigenvalues --- 0.04613 0.05061 0.05285 0.06156 0.10258 Eigenvalues --- 0.10463 0.10901 0.10954 0.11436 0.11624 Eigenvalues --- 0.14981 0.15341 0.16125 0.25762 0.25788 Eigenvalues --- 0.26196 0.26323 0.27052 0.27089 0.27701 Eigenvalues --- 0.28122 0.32649 0.38049 0.40634 0.48065 Eigenvalues --- 0.50060 0.51333 0.52078 0.53598 0.54314 Eigenvalues --- 0.71600 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D22 1 -0.59677 -0.56782 0.21785 -0.21759 -0.18938 A31 D12 A29 D11 A23 1 0.16352 0.16050 0.13389 0.10303 0.09676 RFO step: Lambda0=2.512570436D-08 Lambda=-4.44514331D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.08143453 RMS(Int)= 0.00612489 Iteration 2 RMS(Cart)= 0.00659960 RMS(Int)= 0.00077231 Iteration 3 RMS(Cart)= 0.00007058 RMS(Int)= 0.00076930 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00076930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75867 0.00001 0.00000 0.00067 0.00128 2.75995 R2 2.75388 0.00001 0.00000 0.00712 0.00700 2.76088 R3 2.59746 -0.00021 0.00000 0.02171 0.02208 2.61954 R4 2.75394 0.00002 0.00000 0.00045 0.00038 2.75432 R5 2.59672 0.00009 0.00000 -0.01702 -0.01656 2.58017 R6 2.56038 0.00001 0.00000 -0.00286 -0.00274 2.55764 R7 2.05960 0.00000 0.00000 0.00036 0.00036 2.05996 R8 2.73629 0.00001 0.00000 0.00090 0.00110 2.73738 R9 2.05892 0.00000 0.00000 0.00018 0.00018 2.05911 R10 2.56043 -0.00001 0.00000 -0.00187 -0.00179 2.55863 R11 2.05892 0.00000 0.00000 -0.00006 -0.00006 2.05886 R12 2.05961 0.00000 0.00000 0.00074 0.00074 2.06035 R13 2.05207 0.00001 0.00000 -0.00973 -0.00973 2.04235 R14 2.04844 -0.00002 0.00000 0.00079 0.00079 2.04923 R15 4.47301 0.00005 0.00000 0.12328 0.12287 4.59588 R16 2.05196 0.00001 0.00000 0.00778 0.00778 2.05974 R17 2.04845 0.00001 0.00000 -0.00167 -0.00167 2.04678 R18 4.47703 0.00002 0.00000 -0.11314 -0.11372 4.36331 R19 2.69082 0.00000 0.00000 -0.00132 -0.00132 2.68950 R20 2.69423 0.00000 0.00000 0.00086 0.00086 2.69509 A1 2.05903 0.00001 0.00000 -0.00992 -0.01013 2.04891 A2 2.09145 -0.00002 0.00000 0.03509 0.03454 2.12600 A3 2.11827 0.00001 0.00000 -0.02858 -0.02802 2.09025 A4 2.05914 -0.00001 0.00000 0.00543 0.00505 2.06418 A5 2.09120 0.00001 0.00000 -0.01503 -0.01542 2.07579 A6 2.11857 0.00000 0.00000 0.00646 0.00706 2.12563 A7 2.11904 0.00000 0.00000 0.00123 0.00099 2.12003 A8 2.04450 0.00000 0.00000 -0.00087 -0.00075 2.04375 A9 2.11951 0.00000 0.00000 -0.00033 -0.00021 2.11930 A10 2.10473 0.00000 0.00000 -0.00210 -0.00209 2.10265 A11 2.12277 0.00000 0.00000 0.00102 0.00101 2.12377 A12 2.05567 0.00000 0.00000 0.00111 0.00109 2.05676 A13 2.10476 0.00000 0.00000 -0.00030 -0.00033 2.10443 A14 2.05567 0.00000 0.00000 0.00015 0.00014 2.05581 A15 2.12275 0.00000 0.00000 0.00019 0.00019 2.12294 A16 2.11907 0.00000 0.00000 0.00603 0.00568 2.12476 A17 2.04454 0.00000 0.00000 -0.00194 -0.00177 2.04277 A18 2.11944 0.00000 0.00000 -0.00422 -0.00406 2.11538 A19 2.16610 0.00005 0.00000 0.00026 -0.00269 2.16341 A20 2.11556 -0.00005 0.00000 -0.00348 -0.00287 2.11269 A21 1.59439 0.00005 0.00000 -0.02471 -0.02587 1.56852 A22 1.95123 -0.00001 0.00000 0.02005 0.02101 1.97224 A23 1.44666 -0.00001 0.00000 -0.07598 -0.07486 1.37179 A24 1.97756 -0.00002 0.00000 0.05285 0.05287 2.03043 A25 2.16719 -0.00001 0.00000 -0.02643 -0.02772 2.13947 A26 2.11510 0.00003 0.00000 0.01609 0.01676 2.13187 A27 1.59404 -0.00002 0.00000 0.02938 0.02912 1.62316 A28 1.95108 -0.00002 0.00000 -0.00110 -0.00108 1.95000 A29 1.44441 0.00004 0.00000 0.02420 0.02508 1.46949 A30 1.97903 -0.00001 0.00000 -0.03064 -0.03058 1.94845 A31 1.27917 -0.00003 0.00000 0.01177 0.01116 1.29033 A32 1.98279 -0.00001 0.00000 -0.05935 -0.05958 1.92321 A33 1.86838 0.00003 0.00000 0.10731 0.10908 1.97746 A34 1.98260 0.00002 0.00000 0.07769 0.07892 2.06152 A35 1.86956 -0.00001 0.00000 -0.14274 -0.14055 1.72902 A36 2.24431 -0.00001 0.00000 0.00641 0.00339 2.24770 D1 0.00150 -0.00001 0.00000 -0.05162 -0.05169 -0.05019 D2 -2.96187 0.00000 0.00000 -0.03288 -0.03319 -2.99506 D3 2.96388 -0.00001 0.00000 -0.07564 -0.07600 2.88788 D4 0.00051 0.00000 0.00000 -0.05689 -0.05750 -0.05699 D5 -0.02713 0.00001 0.00000 0.04045 0.04056 0.01343 D6 3.13138 0.00002 0.00000 0.04854 0.04863 -3.10317 D7 -2.98662 0.00001 0.00000 0.05794 0.05763 -2.92899 D8 0.17189 0.00002 0.00000 0.06603 0.06570 0.23759 D9 0.64285 0.00001 0.00000 -0.03031 -0.03034 0.61251 D10 -2.86200 -0.00001 0.00000 0.03243 0.03247 -2.82953 D11 -0.79394 -0.00001 0.00000 0.07843 0.07788 -0.71605 D12 -2.68417 0.00002 0.00000 -0.05289 -0.05313 -2.73731 D13 0.09416 0.00000 0.00000 0.00984 0.00968 0.10384 D14 2.16222 -0.00001 0.00000 0.05584 0.05509 2.21731 D15 0.02503 0.00000 0.00000 0.02695 0.02712 0.05215 D16 -3.13382 0.00000 0.00000 0.02880 0.02895 -3.10487 D17 2.98546 0.00000 0.00000 0.00559 0.00565 2.99111 D18 -0.17339 0.00000 0.00000 0.00744 0.00747 -0.16592 D19 -0.64138 -0.00002 0.00000 -0.00386 -0.00344 -0.64482 D20 2.86183 0.00000 0.00000 0.03623 0.03635 2.89819 D21 0.79238 0.00002 0.00000 0.04733 0.04680 0.83918 D22 2.68465 -0.00001 0.00000 0.01575 0.01607 2.70071 D23 -0.09532 0.00000 0.00000 0.05584 0.05586 -0.03947 D24 -2.16478 0.00002 0.00000 0.06694 0.06631 -2.09847 D25 -0.02667 0.00001 0.00000 0.01141 0.01154 -0.01513 D26 3.12012 0.00001 0.00000 0.00392 0.00393 3.12404 D27 3.13292 0.00000 0.00000 0.00949 0.00964 -3.14062 D28 -0.00347 0.00000 0.00000 0.00200 0.00203 -0.00144 D29 0.00043 0.00000 0.00000 -0.02448 -0.02453 -0.02410 D30 -3.13596 0.00000 0.00000 -0.03377 -0.03392 3.11331 D31 3.13701 0.00000 0.00000 -0.01727 -0.01720 3.11981 D32 0.00063 0.00000 0.00000 -0.02656 -0.02659 -0.02596 D33 0.02684 -0.00001 0.00000 -0.00240 -0.00259 0.02425 D34 -3.13240 -0.00001 0.00000 -0.01081 -0.01097 3.13982 D35 -3.12017 -0.00001 0.00000 0.00726 0.00716 -3.11301 D36 0.00378 -0.00001 0.00000 -0.00115 -0.00122 0.00256 D37 0.87957 0.00005 0.00000 -0.04345 -0.04286 0.83671 D38 -1.02212 0.00003 0.00000 -0.14338 -0.14167 -1.16379 D39 2.68181 0.00002 0.00000 -0.21898 -0.21980 2.46200 D40 -1.28842 0.00000 0.00000 -0.05133 -0.05245 -1.34087 D41 3.09308 -0.00001 0.00000 -0.15126 -0.15127 2.94181 D42 0.51382 -0.00002 0.00000 -0.22686 -0.22940 0.28442 D43 3.06245 0.00001 0.00000 -0.04332 -0.04312 3.01933 D44 1.16076 0.00000 0.00000 -0.14325 -0.14193 1.01883 D45 -1.41850 -0.00001 0.00000 -0.21885 -0.22007 -1.63856 D46 -0.87965 0.00003 0.00000 -0.00313 -0.00323 -0.88287 D47 1.02229 0.00001 0.00000 -0.07742 -0.07823 0.94406 D48 -2.68034 0.00001 0.00000 -0.15485 -0.15329 -2.83363 D49 1.28962 0.00002 0.00000 -0.03528 -0.03517 1.25445 D50 -3.09164 -0.00001 0.00000 -0.10958 -0.11016 3.08138 D51 -0.51107 -0.00001 0.00000 -0.18700 -0.18523 -0.69630 D52 -3.06231 0.00002 0.00000 -0.02728 -0.02740 -3.08970 D53 -1.16037 -0.00001 0.00000 -0.10158 -0.10239 -1.26277 D54 1.42019 -0.00001 0.00000 -0.17901 -0.17746 1.24273 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.646996 0.001800 NO RMS Displacement 0.083561 0.001200 NO Predicted change in Energy=-1.164883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655234 0.123125 -0.438526 2 6 0 -1.631645 -1.336955 -0.464564 3 6 0 -2.783077 -2.055533 0.066685 4 6 0 -3.877616 -1.400389 0.518995 5 6 0 -3.925806 0.047288 0.503676 6 6 0 -2.866976 0.767006 0.063084 7 6 0 -0.509059 0.876142 -0.640518 8 6 0 -0.460685 -1.973504 -0.761008 9 1 0 -2.730501 -3.144342 0.070233 10 1 0 -4.746753 -1.934503 0.901905 11 1 0 -4.838601 0.528858 0.852837 12 1 0 -2.892775 1.856847 0.045576 13 1 0 0.285968 0.595817 -1.316831 14 1 0 0.245485 -1.590435 -1.497633 15 1 0 -0.464742 1.918039 -0.343150 16 1 0 -0.319237 -3.032453 -0.582823 17 16 0 0.754073 -0.690325 0.725304 18 8 0 0.312284 -0.630776 2.076909 19 8 0 2.064588 -0.946276 0.224276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460503 0.000000 3 C 2.504759 1.457524 0.000000 4 C 2.859532 2.452712 1.353445 0.000000 5 C 2.459470 2.848998 2.432827 1.448560 0.000000 6 C 1.460997 2.496218 2.823788 2.434512 1.353970 7 C 1.386201 2.487762 3.777038 4.227794 3.697342 8 C 2.434502 1.365365 2.466842 3.693546 4.205959 9 H 3.477266 2.181775 1.090083 2.135095 3.435568 10 H 3.948174 3.453723 2.137350 1.089632 2.181750 11 H 3.459200 3.937178 3.394451 2.181041 1.089504 12 H 2.184411 3.471464 3.913975 3.435641 2.133428 13 H 2.182458 2.852930 4.285185 4.968957 4.621057 14 H 2.769608 2.157568 3.440290 4.593785 4.907855 15 H 2.155942 3.459969 4.618649 4.837662 4.024399 16 H 3.429779 2.147350 2.728871 4.066902 4.865452 17 S 2.796599 2.743277 3.848247 4.690341 4.742832 18 O 3.281297 3.276681 3.956285 4.535930 4.571241 19 O 3.926831 3.780115 4.975454 5.966814 6.078655 6 7 8 9 10 6 C 0.000000 7 C 2.463075 0.000000 8 C 3.738951 2.852603 0.000000 9 H 3.913734 4.648039 2.685868 0.000000 10 H 3.396370 5.313835 4.597519 2.494125 0.000000 11 H 2.137225 4.593000 5.294569 4.306850 2.465561 12 H 1.090288 2.667322 4.608387 5.003882 4.306375 13 H 3.445943 1.080764 2.732735 5.001182 6.054221 14 H 4.204851 2.718085 1.089970 3.705310 5.549649 15 H 2.694556 1.084408 3.913915 5.561677 5.893035 16 H 4.619962 3.913627 1.083112 2.500639 4.797167 17 S 3.959084 2.432035 2.308962 4.312026 5.642540 18 O 4.014596 3.214004 3.233291 4.427561 5.354829 19 O 5.223183 3.269975 2.898790 5.277130 6.915934 11 12 13 14 15 11 H 0.000000 12 H 2.490274 0.000000 13 H 5.565353 3.681135 0.000000 14 H 5.988660 4.910593 2.194089 0.000000 15 H 4.742452 2.459715 1.805517 3.761202 0.000000 16 H 5.930321 5.560867 3.750918 1.798668 4.958426 17 S 5.725441 4.499958 2.458374 2.451593 3.070939 18 O 5.419846 4.537289 3.608698 3.701724 3.599572 19 O 7.086969 5.697796 2.813637 2.586319 3.863131 16 17 18 19 16 H 0.000000 17 S 2.889421 0.000000 18 O 3.638825 1.423222 0.000000 19 O 3.268970 1.426180 2.569506 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 -0.694862 0.760297 -0.638128 2 6 0 -0.620128 -0.698004 -0.667160 3 6 0 -1.708959 -1.457135 -0.065045 4 6 0 -2.795757 -0.841482 0.456161 5 6 0 -2.897188 0.603483 0.445458 6 6 0 -1.895031 1.360512 -0.060334 7 6 0 0.408266 1.554056 -0.911275 8 6 0 0.552055 -1.292118 -1.037616 9 1 0 -1.616886 -2.543322 -0.065984 10 1 0 -3.619083 -1.406233 0.892608 11 1 0 -3.802953 1.052128 0.852062 12 1 0 -1.961316 2.448683 -0.075016 13 1 0 1.168637 1.301862 -1.636729 14 1 0 1.195984 -0.884642 -1.816945 15 1 0 0.433525 2.597236 -0.616187 16 1 0 0.742708 -2.345035 -0.869845 17 16 0 1.810974 0.036000 0.370408 18 8 0 1.453527 0.081172 1.747271 19 8 0 3.095650 -0.172964 -0.212628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9901699 0.7030267 0.6547099 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 337.6862935684 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.014643 -0.001448 -0.013177 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.595997054131E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-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 0.008020066 0.012538721 0.002480924 2 6 -0.005142289 0.006370975 0.002569521 3 6 0.000397234 -0.000601248 -0.000841593 4 6 -0.000950898 0.000497340 -0.000068099 5 6 -0.000261514 -0.000011775 -0.000376670 6 6 -0.000051276 0.000192619 -0.001125004 7 6 -0.012603671 -0.012802978 0.000510006 8 6 0.005199775 -0.005122060 -0.005805408 9 1 0.000144276 0.000017146 -0.000108518 10 1 0.000011027 0.000077315 0.000096643 11 1 0.000146581 -0.000037774 0.000411267 12 1 0.000308775 -0.000037714 0.000356998 13 1 0.000521399 0.001042317 -0.001635172 14 1 0.000860767 -0.001542009 -0.000417468 15 1 -0.000115186 -0.001410948 -0.000623583 16 1 0.000169358 -0.000641569 0.000617475 17 16 0.002234119 -0.000649470 0.003063823 18 8 -0.000393180 -0.000669188 0.000154209 19 8 0.001504635 0.002790298 0.000740649 ------------------------------------------------------------------- Cartesian Forces: Max 0.012802978 RMS 0.003632852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014078904 RMS 0.001915670 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 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 --- -0.06122 0.00386 0.00660 0.00768 0.01070 Eigenvalues --- 0.01217 0.01260 0.01650 0.01901 0.02171 Eigenvalues --- 0.02303 0.02648 0.02707 0.02746 0.02958 Eigenvalues --- 0.03193 0.03539 0.03778 0.04057 0.04551 Eigenvalues --- 0.04590 0.05041 0.05309 0.06192 0.10048 Eigenvalues --- 0.10446 0.10904 0.11054 0.11434 0.11673 Eigenvalues --- 0.14957 0.15327 0.16064 0.25764 0.25791 Eigenvalues --- 0.26204 0.26321 0.27048 0.27114 0.27700 Eigenvalues --- 0.28122 0.32612 0.38449 0.40747 0.48080 Eigenvalues --- 0.50060 0.51334 0.52163 0.53592 0.54311 Eigenvalues --- 0.71596 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D22 1 -0.58397 -0.57870 0.21907 -0.21498 -0.18999 D12 A31 A29 A23 D11 1 0.16356 0.16271 0.13357 0.10265 0.09638 RFO step: Lambda0=1.422696221D-04 Lambda=-3.15937524D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05267158 RMS(Int)= 0.00229976 Iteration 2 RMS(Cart)= 0.00234795 RMS(Int)= 0.00040839 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00040838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75995 -0.00030 0.00000 -0.00214 -0.00183 2.75813 R2 2.76088 -0.00040 0.00000 -0.00611 -0.00615 2.75474 R3 2.61954 -0.01408 0.00000 -0.02493 -0.02477 2.59477 R4 2.75432 -0.00003 0.00000 -0.00206 -0.00207 2.75225 R5 2.58017 0.00859 0.00000 0.02112 0.02132 2.60149 R6 2.55764 0.00113 0.00000 0.00365 0.00369 2.56133 R7 2.05996 -0.00001 0.00000 -0.00041 -0.00041 2.05955 R8 2.73738 0.00009 0.00000 -0.00162 -0.00157 2.73582 R9 2.05911 -0.00001 0.00000 -0.00021 -0.00021 2.05889 R10 2.55863 0.00014 0.00000 0.00220 0.00221 2.56085 R11 2.05886 -0.00001 0.00000 0.00008 0.00008 2.05895 R12 2.06035 -0.00005 0.00000 -0.00068 -0.00068 2.05966 R13 2.04235 0.00114 0.00000 0.00755 0.00755 2.04990 R14 2.04923 -0.00153 0.00000 0.00026 0.00026 2.04950 R15 4.59588 0.00151 0.00000 -0.09673 -0.09683 4.49905 R16 2.05974 0.00030 0.00000 -0.00589 -0.00589 2.05386 R17 2.04678 0.00075 0.00000 0.00110 0.00110 2.04789 R18 4.36331 0.00322 0.00000 0.08356 0.08322 4.44653 R19 2.68950 0.00024 0.00000 0.00139 0.00139 2.69089 R20 2.69509 0.00062 0.00000 -0.00030 -0.00030 2.69479 A1 2.04891 0.00061 0.00000 0.00794 0.00789 2.05680 A2 2.12600 -0.00085 0.00000 -0.03043 -0.03058 2.09542 A3 2.09025 0.00032 0.00000 0.02515 0.02526 2.11551 A4 2.06418 -0.00017 0.00000 -0.00248 -0.00264 2.06154 A5 2.07579 -0.00010 0.00000 0.01161 0.01153 2.08732 A6 2.12563 0.00037 0.00000 -0.00591 -0.00581 2.11982 A7 2.12003 -0.00020 0.00000 -0.00172 -0.00177 2.11826 A8 2.04375 -0.00008 0.00000 0.00090 0.00092 2.04467 A9 2.11930 0.00028 0.00000 0.00080 0.00083 2.12012 A10 2.10265 -0.00002 0.00000 0.00167 0.00168 2.10433 A11 2.12377 0.00009 0.00000 -0.00060 -0.00062 2.12316 A12 2.05676 -0.00007 0.00000 -0.00105 -0.00107 2.05569 A13 2.10443 -0.00007 0.00000 0.00052 0.00051 2.10493 A14 2.05581 -0.00002 0.00000 -0.00047 -0.00048 2.05533 A15 2.12294 0.00009 0.00000 -0.00001 -0.00002 2.12292 A16 2.12476 -0.00014 0.00000 -0.00481 -0.00490 2.11985 A17 2.04277 -0.00008 0.00000 0.00112 0.00116 2.04393 A18 2.11538 0.00022 0.00000 0.00385 0.00389 2.11927 A19 2.16341 0.00318 0.00000 0.01970 0.01760 2.18100 A20 2.11269 -0.00333 0.00000 -0.01055 -0.01026 2.10243 A21 1.56852 0.00384 0.00000 0.02779 0.02720 1.59572 A22 1.97224 -0.00022 0.00000 -0.02080 -0.02000 1.95224 A23 1.37179 -0.00004 0.00000 0.06157 0.06145 1.43324 A24 2.03043 -0.00162 0.00000 -0.04418 -0.04433 1.98610 A25 2.13947 -0.00056 0.00000 0.01747 0.01705 2.15652 A26 2.13187 0.00146 0.00000 -0.00841 -0.00814 2.12373 A27 1.62316 -0.00186 0.00000 -0.02482 -0.02499 1.59817 A28 1.95000 -0.00076 0.00000 -0.00154 -0.00159 1.94841 A29 1.46949 0.00131 0.00000 -0.00826 -0.00789 1.46160 A30 1.94845 0.00010 0.00000 0.01947 0.01951 1.96795 A31 1.29033 -0.00234 0.00000 -0.00988 -0.01018 1.28015 A32 1.92321 -0.00039 0.00000 0.02504 0.02466 1.94787 A33 1.97746 0.00080 0.00000 -0.05890 -0.05881 1.91866 A34 2.06152 0.00109 0.00000 -0.04567 -0.04541 2.01611 A35 1.72902 0.00116 0.00000 0.09349 0.09454 1.82356 A36 2.24770 -0.00071 0.00000 -0.00342 -0.00500 2.24269 D1 -0.05019 0.00022 0.00000 0.02805 0.02801 -0.02219 D2 -2.99506 -0.00034 0.00000 0.01092 0.01076 -2.98430 D3 2.88788 0.00071 0.00000 0.04603 0.04581 2.93368 D4 -0.05699 0.00014 0.00000 0.02891 0.02856 -0.02842 D5 0.01343 -0.00004 0.00000 -0.02145 -0.02136 -0.00793 D6 -3.10317 -0.00025 0.00000 -0.02921 -0.02912 -3.13230 D7 -2.92899 -0.00037 0.00000 -0.03233 -0.03256 -2.96155 D8 0.23759 -0.00058 0.00000 -0.04009 -0.04033 0.19727 D9 0.61251 0.00088 0.00000 0.04109 0.04137 0.65389 D10 -2.82953 -0.00074 0.00000 -0.01155 -0.01161 -2.84114 D11 -0.71605 -0.00121 0.00000 -0.04982 -0.05035 -0.76640 D12 -2.73731 0.00140 0.00000 0.05734 0.05752 -2.67979 D13 0.10384 -0.00021 0.00000 0.00470 0.00454 0.10837 D14 2.21731 -0.00068 0.00000 -0.03357 -0.03420 2.18311 D15 0.05215 -0.00024 0.00000 -0.01532 -0.01525 0.03691 D16 -3.10487 -0.00021 0.00000 -0.01697 -0.01689 -3.12177 D17 2.99111 0.00028 0.00000 0.00440 0.00439 2.99551 D18 -0.16592 0.00031 0.00000 0.00276 0.00275 -0.16317 D19 -0.64482 0.00031 0.00000 0.00049 0.00067 -0.64415 D20 2.89819 0.00001 0.00000 -0.02259 -0.02255 2.87564 D21 0.83918 0.00068 0.00000 -0.02517 -0.02544 0.81374 D22 2.70071 -0.00021 0.00000 -0.01776 -0.01763 2.68308 D23 -0.03947 -0.00051 0.00000 -0.04084 -0.04085 -0.08031 D24 -2.09847 0.00016 0.00000 -0.04342 -0.04374 -2.14221 D25 -0.01513 0.00003 0.00000 -0.00598 -0.00592 -0.02106 D26 3.12404 0.00018 0.00000 0.00029 0.00029 3.12434 D27 -3.14062 0.00001 0.00000 -0.00426 -0.00420 3.13836 D28 -0.00144 0.00016 0.00000 0.00201 0.00201 0.00057 D29 -0.02410 0.00017 0.00000 0.01361 0.01359 -0.01051 D30 3.11331 0.00029 0.00000 0.02129 0.02121 3.13453 D31 3.11981 0.00003 0.00000 0.00758 0.00761 3.12742 D32 -0.02596 0.00015 0.00000 0.01526 0.01523 -0.01072 D33 0.02425 -0.00016 0.00000 0.00075 0.00065 0.02489 D34 3.13982 0.00006 0.00000 0.00879 0.00870 -3.13467 D35 -3.11301 -0.00028 0.00000 -0.00722 -0.00727 -3.12028 D36 0.00256 -0.00007 0.00000 0.00082 0.00078 0.00334 D37 0.83671 0.00312 0.00000 0.03363 0.03424 0.87095 D38 -1.16379 0.00253 0.00000 0.08916 0.09019 -1.07360 D39 2.46200 0.00323 0.00000 0.14989 0.14976 2.61176 D40 -1.34087 0.00079 0.00000 0.02899 0.02814 -1.31273 D41 2.94181 0.00020 0.00000 0.08452 0.08410 3.02591 D42 0.28442 0.00090 0.00000 0.14525 0.14366 0.42808 D43 3.01933 0.00100 0.00000 0.02285 0.02309 3.04242 D44 1.01883 0.00041 0.00000 0.07838 0.07905 1.09788 D45 -1.63856 0.00111 0.00000 0.13911 0.13862 -1.49995 D46 -0.88287 0.00219 0.00000 0.00125 0.00123 -0.88165 D47 0.94406 0.00046 0.00000 0.03242 0.03210 0.97616 D48 -2.83363 0.00177 0.00000 0.08624 0.08672 -2.74691 D49 1.25445 0.00179 0.00000 0.02099 0.02104 1.27549 D50 3.08138 0.00006 0.00000 0.05216 0.05192 3.13330 D51 -0.69630 0.00137 0.00000 0.10598 0.10653 -0.58977 D52 -3.08970 0.00148 0.00000 0.01701 0.01704 -3.07266 D53 -1.26277 -0.00025 0.00000 0.04818 0.04791 -1.21485 D54 1.24273 0.00107 0.00000 0.10200 0.10253 1.34526 Item Value Threshold Converged? Maximum Force 0.014079 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.406656 0.001800 NO RMS Displacement 0.052903 0.001200 NO Predicted change in Energy=-1.802252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653668 0.115514 -0.422078 2 6 0 -1.636158 -1.343395 -0.461157 3 6 0 -2.800436 -2.057600 0.044364 4 6 0 -3.891615 -1.395079 0.499879 5 6 0 -3.918942 0.052252 0.520192 6 6 0 -2.849757 0.768488 0.095623 7 6 0 -0.500345 0.823626 -0.654044 8 6 0 -0.465651 -2.001375 -0.764701 9 1 0 -2.762815 -3.146649 0.025276 10 1 0 -4.771210 -1.924784 0.864263 11 1 0 -4.821831 0.537672 0.889341 12 1 0 -2.853421 1.858300 0.111063 13 1 0 0.260415 0.552659 -1.378287 14 1 0 0.255069 -1.640050 -1.493579 15 1 0 -0.426591 1.865403 -0.361634 16 1 0 -0.341268 -3.060313 -0.570853 17 16 0 0.755085 -0.653271 0.728294 18 8 0 0.282753 -0.642681 2.071588 19 8 0 2.100077 -0.731083 0.260876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459537 0.000000 3 C 2.501014 1.456429 0.000000 4 C 2.853121 2.452213 1.355397 0.000000 5 C 2.454249 2.849909 2.434942 1.447731 0.000000 6 C 1.457745 2.498575 2.826984 2.435141 1.355141 7 C 1.373093 2.454232 3.752286 4.213656 3.696031 8 C 2.451529 1.376649 2.471633 3.701890 4.218241 9 H 3.474484 2.181215 1.089866 2.137156 3.437229 10 H 3.941643 3.453014 2.138650 1.089518 2.180233 11 H 3.454749 3.938372 3.396389 2.180025 1.089547 12 H 2.181960 3.472753 3.916827 3.437077 2.136476 13 H 2.183837 2.834279 4.266872 4.955860 4.617537 14 H 2.805956 2.175002 3.446117 4.607480 4.933713 15 H 2.138103 3.430647 4.603252 4.835218 4.032573 16 H 3.439535 2.153272 2.726065 4.065026 4.866024 17 S 2.777854 2.758460 3.883507 4.711079 4.731553 18 O 3.246991 3.253923 3.951922 4.523463 4.532549 19 O 3.908165 3.854311 5.081492 6.033108 6.075315 6 7 8 9 10 6 C 0.000000 7 C 2.466734 0.000000 8 C 3.754499 2.827380 0.000000 9 H 3.916735 4.619884 2.685643 0.000000 10 H 3.396543 5.300877 4.604045 2.496098 0.000000 11 H 2.138303 4.597721 5.306498 4.308176 2.463104 12 H 1.089927 2.681959 4.622283 5.006504 4.307777 13 H 3.448501 1.084761 2.725207 4.979437 6.040199 14 H 4.238698 2.710197 1.086856 3.699241 5.559134 15 H 2.698896 1.084547 3.887925 5.543312 5.894408 16 H 4.625627 3.888085 1.083696 2.495338 4.793054 17 S 3.926392 2.380795 2.353001 4.368843 5.672315 18 O 3.963389 3.192548 3.232753 4.442154 5.352005 19 O 5.174639 3.164869 3.041120 5.434905 7.000256 11 12 13 14 15 11 H 0.000000 12 H 2.494877 0.000000 13 H 5.565212 3.690370 0.000000 14 H 6.016285 4.947326 2.195744 0.000000 15 H 4.758775 2.472448 1.796902 3.746219 0.000000 16 H 5.929005 5.564950 3.750672 1.795602 4.930895 17 S 5.704933 4.439626 2.477226 2.482028 2.987979 18 O 5.371006 4.464767 3.651160 3.702151 3.565700 19 O 7.065233 5.591466 2.778346 2.703403 3.676045 16 17 18 19 16 H 0.000000 17 S 2.946799 0.000000 18 O 3.635497 1.423955 0.000000 19 O 3.475234 1.426022 2.566936 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 -0.671273 0.733109 -0.649676 2 6 0 -0.644203 -0.726163 -0.643245 3 6 0 -1.768086 -1.430881 -0.042042 4 6 0 -2.833590 -0.760782 0.460719 5 6 0 -2.871552 0.686251 0.436563 6 6 0 -1.837445 1.395024 -0.077899 7 6 0 0.459095 1.440519 -0.977127 8 6 0 0.510077 -1.386312 -0.999620 9 1 0 -1.722739 -2.519722 -0.028747 10 1 0 -3.683861 -1.283891 0.897119 11 1 0 -3.753170 1.177723 0.846827 12 1 0 -1.849142 2.484721 -0.097021 13 1 0 1.174556 1.151009 -1.739365 14 1 0 1.180052 -1.044273 -1.784094 15 1 0 0.542639 2.491651 -0.723384 16 1 0 0.655277 -2.437628 -0.780420 17 16 0 1.811937 0.016971 0.368799 18 8 0 1.425770 0.068073 1.738438 19 8 0 3.125138 -0.067539 -0.180655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052137 0.7008759 0.6541352 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 337.6836020163 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.015728 0.001302 0.008159 Ang= 2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.421566639397E-02 A.U. after 18 cycles NFock= 17 Conv=0.51D-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 -0.000950707 -0.001243351 0.000877608 2 6 0.001882080 -0.001066986 -0.000896387 3 6 -0.000324940 0.000181250 0.000013779 4 6 0.000268571 -0.000220161 -0.000196004 5 6 0.000176767 0.000175412 -0.000119810 6 6 -0.000293914 -0.000075570 0.000210209 7 6 0.001310961 0.001019487 0.000002212 8 6 -0.001739968 0.001222145 0.000211299 9 1 -0.000039188 0.000012696 0.000036768 10 1 0.000010521 -0.000039610 -0.000070717 11 1 0.000056944 0.000040835 0.000045897 12 1 -0.000024235 -0.000012857 0.000090565 13 1 -0.000430435 -0.000448300 -0.000177190 14 1 0.000232659 -0.000191120 0.000207122 15 1 0.000571436 0.000286984 -0.000430973 16 1 -0.000405109 0.000185638 0.000417076 17 16 -0.000176915 -0.000397785 -0.000346344 18 8 -0.000037357 -0.000460988 0.000015389 19 8 -0.000087174 0.001032281 0.000109499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882080 RMS 0.000587757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163229 RMS 0.000319724 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06128 0.00320 0.00663 0.00804 0.01085 Eigenvalues --- 0.01217 0.01266 0.01657 0.01900 0.02179 Eigenvalues --- 0.02325 0.02650 0.02717 0.02744 0.02959 Eigenvalues --- 0.03179 0.03526 0.03792 0.04080 0.04546 Eigenvalues --- 0.04630 0.05068 0.05329 0.06219 0.10209 Eigenvalues --- 0.10455 0.10904 0.11057 0.11433 0.11671 Eigenvalues --- 0.14983 0.15338 0.16146 0.25765 0.25796 Eigenvalues --- 0.26217 0.26324 0.27060 0.27127 0.27702 Eigenvalues --- 0.28122 0.32706 0.38885 0.40728 0.48083 Eigenvalues --- 0.50061 0.51334 0.52278 0.53605 0.54319 Eigenvalues --- 0.71623 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D22 1 -0.58166 -0.57986 0.22048 -0.21642 -0.19130 D12 A31 A29 A23 D11 1 0.16652 0.16249 0.13191 0.10303 0.09532 RFO step: Lambda0=2.833463338D-07 Lambda=-6.69426453D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04606821 RMS(Int)= 0.00164172 Iteration 2 RMS(Cart)= 0.00166859 RMS(Int)= 0.00018993 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00018993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75813 -0.00009 0.00000 0.00108 0.00117 2.75929 R2 2.75474 0.00015 0.00000 -0.00001 -0.00005 2.75469 R3 2.59477 0.00146 0.00000 0.00747 0.00754 2.60231 R4 2.75225 0.00002 0.00000 0.00382 0.00378 2.75604 R5 2.60149 -0.00216 0.00000 -0.01583 -0.01574 2.58575 R6 2.56133 -0.00039 0.00000 -0.00272 -0.00268 2.55864 R7 2.05955 -0.00001 0.00000 0.00017 0.00017 2.05971 R8 2.73582 0.00006 0.00000 0.00140 0.00147 2.73729 R9 2.05889 -0.00001 0.00000 0.00003 0.00003 2.05892 R10 2.56085 -0.00031 0.00000 -0.00169 -0.00165 2.55919 R11 2.05895 -0.00001 0.00000 -0.00012 -0.00012 2.05882 R12 2.05966 -0.00001 0.00000 -0.00004 -0.00004 2.05962 R13 2.04990 -0.00007 0.00000 0.00226 0.00226 2.05217 R14 2.04950 0.00020 0.00000 -0.00139 -0.00139 2.04810 R15 4.49905 -0.00039 0.00000 -0.02596 -0.02608 4.47298 R16 2.05386 -0.00005 0.00000 -0.00203 -0.00203 2.05183 R17 2.04789 -0.00015 0.00000 0.00161 0.00161 2.04950 R18 4.44653 -0.00007 0.00000 0.03174 0.03167 4.47820 R19 2.69089 0.00002 0.00000 -0.00036 -0.00036 2.69052 R20 2.69479 -0.00017 0.00000 -0.00119 -0.00119 2.69360 A1 2.05680 0.00001 0.00000 0.00348 0.00338 2.06018 A2 2.09542 -0.00012 0.00000 -0.00251 -0.00278 2.09264 A3 2.11551 0.00013 0.00000 0.00133 0.00162 2.11713 A4 2.06154 -0.00009 0.00000 -0.00474 -0.00481 2.05674 A5 2.08732 0.00018 0.00000 0.00540 0.00520 2.09251 A6 2.11982 -0.00010 0.00000 -0.00117 -0.00090 2.11891 A7 2.11826 0.00007 0.00000 0.00228 0.00215 2.12041 A8 2.04467 0.00002 0.00000 -0.00043 -0.00036 2.04431 A9 2.12012 -0.00008 0.00000 -0.00185 -0.00178 2.11834 A10 2.10433 0.00004 0.00000 0.00058 0.00056 2.10489 A11 2.12316 -0.00008 0.00000 -0.00116 -0.00115 2.12201 A12 2.05569 0.00003 0.00000 0.00057 0.00057 2.05627 A13 2.10493 0.00000 0.00000 -0.00055 -0.00057 2.10436 A14 2.05533 0.00006 0.00000 0.00126 0.00127 2.05660 A15 2.12292 -0.00005 0.00000 -0.00071 -0.00070 2.12222 A16 2.11985 -0.00003 0.00000 -0.00058 -0.00071 2.11915 A17 2.04393 0.00008 0.00000 0.00121 0.00127 2.04520 A18 2.11927 -0.00004 0.00000 -0.00066 -0.00060 2.11867 A19 2.18100 -0.00039 0.00000 -0.02410 -0.02426 2.15674 A20 2.10243 0.00046 0.00000 0.02193 0.02212 2.12455 A21 1.59572 -0.00043 0.00000 -0.00611 -0.00640 1.58932 A22 1.95224 -0.00007 0.00000 -0.00078 -0.00080 1.95144 A23 1.43324 0.00029 0.00000 0.01251 0.01266 1.44591 A24 1.98610 0.00005 0.00000 -0.00507 -0.00491 1.98119 A25 2.15652 0.00023 0.00000 0.02053 0.02024 2.17676 A26 2.12373 -0.00033 0.00000 -0.01643 -0.01629 2.10744 A27 1.59817 0.00031 0.00000 0.00074 0.00047 1.59864 A28 1.94841 0.00012 0.00000 0.00253 0.00253 1.95094 A29 1.46160 -0.00027 0.00000 -0.02650 -0.02610 1.43550 A30 1.96795 -0.00007 0.00000 0.01236 0.01249 1.98044 A31 1.28015 -0.00001 0.00000 -0.00025 -0.00022 1.27993 A32 1.94787 0.00028 0.00000 0.05299 0.05348 2.00135 A33 1.91866 -0.00048 0.00000 -0.07969 -0.07901 1.83964 A34 2.01611 -0.00023 0.00000 -0.04403 -0.04377 1.97234 A35 1.82356 0.00042 0.00000 0.06081 0.06161 1.88517 A36 2.24269 -0.00001 0.00000 0.00477 0.00433 2.24703 D1 -0.02219 0.00008 0.00000 0.03170 0.03171 0.00952 D2 -2.98430 0.00012 0.00000 0.03493 0.03494 -2.94936 D3 2.93368 0.00021 0.00000 0.04558 0.04562 2.97930 D4 -0.02842 0.00026 0.00000 0.04880 0.04884 0.02042 D5 -0.00793 -0.00006 0.00000 -0.02345 -0.02349 -0.03142 D6 -3.13230 -0.00004 0.00000 -0.02142 -0.02145 3.12944 D7 -2.96155 -0.00018 0.00000 -0.03706 -0.03711 -2.99867 D8 0.19727 -0.00015 0.00000 -0.03504 -0.03507 0.16219 D9 0.65389 -0.00015 0.00000 -0.02594 -0.02599 0.62790 D10 -2.84114 -0.00015 0.00000 -0.03629 -0.03623 -2.87737 D11 -0.76640 -0.00023 0.00000 -0.03889 -0.03882 -0.80523 D12 -2.67979 -0.00002 0.00000 -0.01138 -0.01145 -2.69124 D13 0.10837 -0.00002 0.00000 -0.02173 -0.02169 0.08668 D14 2.18311 -0.00010 0.00000 -0.02433 -0.02428 2.15882 D15 0.03691 -0.00002 0.00000 -0.01628 -0.01627 0.02064 D16 -3.12177 -0.00002 0.00000 -0.01605 -0.01603 -3.13779 D17 2.99551 -0.00003 0.00000 -0.01887 -0.01890 2.97661 D18 -0.16317 -0.00003 0.00000 -0.01864 -0.01865 -0.18182 D19 -0.64415 -0.00002 0.00000 -0.00251 -0.00237 -0.64653 D20 2.87564 -0.00013 0.00000 -0.02503 -0.02509 2.85054 D21 0.81374 -0.00015 0.00000 -0.03482 -0.03485 0.77889 D22 2.68308 0.00002 0.00000 0.00117 0.00135 2.68443 D23 -0.08031 -0.00009 0.00000 -0.02135 -0.02137 -0.10168 D24 -2.14221 -0.00010 0.00000 -0.03114 -0.03113 -2.17334 D25 -0.02106 -0.00006 0.00000 -0.00889 -0.00886 -0.02992 D26 3.12434 -0.00002 0.00000 -0.00574 -0.00573 3.11861 D27 3.13836 -0.00006 0.00000 -0.00915 -0.00913 3.12923 D28 0.00057 -0.00002 0.00000 -0.00600 -0.00600 -0.00543 D29 -0.01051 0.00007 0.00000 0.01821 0.01822 0.00771 D30 3.13453 0.00006 0.00000 0.01927 0.01926 -3.12940 D31 3.12742 0.00004 0.00000 0.01518 0.01520 -3.14056 D32 -0.01072 0.00003 0.00000 0.01624 0.01623 0.00551 D33 0.02489 -0.00001 0.00000 -0.00137 -0.00140 0.02349 D34 -3.13467 -0.00003 0.00000 -0.00346 -0.00351 -3.13818 D35 -3.12028 0.00000 0.00000 -0.00247 -0.00247 -3.12275 D36 0.00334 -0.00002 0.00000 -0.00456 -0.00458 -0.00124 D37 0.87095 -0.00030 0.00000 0.00816 0.00807 0.87902 D38 -1.07360 -0.00001 0.00000 0.06496 0.06509 -1.00850 D39 2.61176 0.00027 0.00000 0.09364 0.09314 2.70491 D40 -1.31273 0.00004 0.00000 0.03246 0.03247 -1.28026 D41 3.02591 0.00034 0.00000 0.08926 0.08950 3.11540 D42 0.42808 0.00062 0.00000 0.11794 0.11755 0.54563 D43 3.04242 0.00000 0.00000 0.02816 0.02816 3.07059 D44 1.09788 0.00030 0.00000 0.08495 0.08519 1.18307 D45 -1.49995 0.00057 0.00000 0.11363 0.11324 -1.38671 D46 -0.88165 -0.00034 0.00000 0.00515 0.00521 -0.87644 D47 0.97616 0.00001 0.00000 0.07199 0.07173 1.04789 D48 -2.74691 0.00026 0.00000 0.10383 0.10422 -2.64270 D49 1.27549 -0.00013 0.00000 0.02679 0.02688 1.30237 D50 3.13330 0.00022 0.00000 0.09363 0.09340 -3.05649 D51 -0.58977 0.00047 0.00000 0.12547 0.12589 -0.46389 D52 -3.07266 -0.00011 0.00000 0.01927 0.01930 -3.05336 D53 -1.21485 0.00024 0.00000 0.08611 0.08582 -1.12903 D54 1.34526 0.00049 0.00000 0.11795 0.11831 1.46357 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.336635 0.001800 NO RMS Displacement 0.046098 0.001200 NO Predicted change in Energy=-3.885567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648330 0.106548 -0.412451 2 6 0 -1.636612 -1.352681 -0.463048 3 6 0 -2.817333 -2.060441 0.018612 4 6 0 -3.903342 -1.394237 0.476877 5 6 0 -3.909645 0.053027 0.536621 6 6 0 -2.832414 0.764028 0.126631 7 6 0 -0.494530 0.811726 -0.672900 8 6 0 -0.473591 -2.015907 -0.745556 9 1 0 -2.794686 -3.149436 -0.021069 10 1 0 -4.794242 -1.921010 0.817299 11 1 0 -4.802769 0.542289 0.923823 12 1 0 -2.821513 1.853069 0.168655 13 1 0 0.241402 0.507603 -1.411290 14 1 0 0.275952 -1.675756 -1.453655 15 1 0 -0.396518 1.859751 -0.414677 16 1 0 -0.371823 -3.073708 -0.528893 17 16 0 0.754409 -0.627613 0.731069 18 8 0 0.290051 -0.696676 2.075207 19 8 0 2.095223 -0.552943 0.253174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460153 0.000000 3 C 2.499645 1.458431 0.000000 4 C 2.851024 2.454231 1.353976 0.000000 5 C 2.452988 2.853425 2.434794 1.448510 0.000000 6 C 1.457718 2.501623 2.826573 2.434680 1.354268 7 C 1.377084 2.456226 3.758050 4.219983 3.701563 8 C 2.448629 1.368319 2.465575 3.693779 4.210811 9 H 3.474010 2.182844 1.089953 2.134899 3.436556 10 H 3.939549 3.454405 2.136706 1.089532 2.181310 11 H 3.453402 3.941938 3.396405 2.181481 1.089483 12 H 2.182745 3.475611 3.916387 3.436619 2.135317 13 H 2.174767 2.808337 4.242090 4.935694 4.607840 14 H 2.821981 2.177976 3.447312 4.612234 4.946626 15 H 2.154242 3.443820 4.627741 4.866325 4.063407 16 H 3.428857 2.136811 2.703145 4.037800 4.840246 17 S 2.760395 2.769227 3.913813 4.727258 4.717465 18 O 3.254371 3.253477 3.968032 4.541563 4.535058 19 O 3.859038 3.883187 5.144004 6.061402 6.042018 6 7 8 9 10 6 C 0.000000 7 C 2.471279 0.000000 8 C 3.748705 2.828644 0.000000 9 H 3.916431 4.626706 2.682769 0.000000 10 H 3.396354 5.308113 4.595601 2.492010 0.000000 11 H 2.137050 4.602503 5.298393 4.307441 2.465616 12 H 1.089906 2.684671 4.617087 5.006173 4.307676 13 H 3.446635 1.085959 2.706016 4.952220 6.018512 14 H 4.255794 2.718601 1.085782 3.694977 5.560958 15 H 2.725291 1.083809 3.890520 5.567593 5.928903 16 H 4.605696 3.890038 1.084547 2.476669 4.764320 17 S 3.894522 2.366997 2.369760 4.418301 5.698056 18 O 3.959847 3.231553 3.206278 4.463856 5.378789 19 O 5.102159 3.070303 3.120341 5.543302 7.046601 11 12 13 14 15 11 H 0.000000 12 H 2.492749 0.000000 13 H 5.558562 3.699724 0.000000 14 H 6.030384 4.967775 2.184044 0.000000 15 H 4.789815 2.494177 1.796799 3.745865 0.000000 16 H 5.900771 5.546232 3.739045 1.796960 4.934843 17 S 5.682257 4.388315 2.478224 2.469928 2.970580 18 O 5.366334 4.451738 3.688945 3.662193 3.634036 19 O 7.016523 5.474517 2.707739 2.735639 3.532123 16 17 18 19 16 H 0.000000 17 S 2.973093 0.000000 18 O 3.587436 1.423764 0.000000 19 O 3.612783 1.425392 2.568873 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 -0.648917 0.729524 -0.638610 2 6 0 -0.661220 -0.730553 -0.647027 3 6 0 -1.818696 -1.405303 -0.070846 4 6 0 -2.863608 -0.709005 0.435689 5 6 0 -2.845488 0.739286 0.453237 6 6 0 -1.786654 1.420970 -0.044977 7 6 0 0.495795 1.408401 -0.992338 8 6 0 0.471814 -1.420127 -0.983209 9 1 0 -1.814128 -2.495209 -0.079926 10 1 0 -3.738337 -1.211527 0.847274 11 1 0 -3.704988 1.253621 0.881829 12 1 0 -1.757596 2.510450 -0.035689 13 1 0 1.178631 1.071670 -1.766712 14 1 0 1.179334 -1.112285 -1.747127 15 1 0 0.625011 2.461618 -0.771707 16 1 0 0.572160 -2.472855 -0.742511 17 16 0 1.811301 -0.010418 0.371139 18 8 0 1.432859 -0.033857 1.743486 19 8 0 3.119759 0.029112 -0.192880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047781 0.7008891 0.6543012 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 337.7085736049 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.004180 -0.000181 0.006935 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.411883881515E-02 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002088081 0.003286178 -0.001129688 2 6 -0.004668825 0.003393266 0.001864556 3 6 0.000488281 -0.000419444 -0.000184115 4 6 -0.000475416 0.000462545 0.000475073 5 6 -0.000412090 -0.000387436 0.000032575 6 6 0.000604294 0.000153107 -0.000356526 7 6 -0.003360021 -0.002532491 0.000238770 8 6 0.004555601 -0.003808124 -0.001447745 9 1 0.000078666 -0.000023551 -0.000109554 10 1 -0.000078424 0.000099908 0.000047275 11 1 -0.000105012 -0.000101094 -0.000024315 12 1 0.000182854 0.000011541 0.000048193 13 1 0.000404974 0.000369372 -0.000082578 14 1 -0.000199774 0.000122653 -0.000242170 15 1 -0.000439344 -0.000510493 0.000379614 16 1 0.000530497 -0.000405104 -0.000409787 17 16 0.000400198 0.000640802 0.000922629 18 8 -0.000020256 0.000153512 -0.000055370 19 8 0.000425717 -0.000505147 0.000033164 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668825 RMS 0.001413591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005813559 RMS 0.000732458 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06241 0.00482 0.00632 0.00871 0.01050 Eigenvalues --- 0.01178 0.01227 0.01645 0.01915 0.02140 Eigenvalues --- 0.02318 0.02628 0.02664 0.02747 0.02955 Eigenvalues --- 0.03136 0.03516 0.03796 0.04107 0.04573 Eigenvalues --- 0.04621 0.05089 0.05293 0.06249 0.10314 Eigenvalues --- 0.10464 0.10904 0.11027 0.11434 0.11664 Eigenvalues --- 0.14998 0.15348 0.16203 0.25767 0.25796 Eigenvalues --- 0.26235 0.26325 0.27071 0.27165 0.27702 Eigenvalues --- 0.28122 0.32729 0.39623 0.40736 0.48094 Eigenvalues --- 0.50064 0.51334 0.52453 0.53613 0.54327 Eigenvalues --- 0.71614 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D22 1 -0.58924 -0.57786 0.21792 -0.21765 -0.18917 D12 A31 A29 A23 D11 1 0.16436 0.15905 0.13138 0.10496 0.09417 RFO step: Lambda0=5.030419716D-06 Lambda=-2.46859086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01325436 RMS(Int)= 0.00011865 Iteration 2 RMS(Cart)= 0.00012357 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75929 0.00017 0.00000 -0.00054 -0.00055 2.75874 R2 2.75469 -0.00034 0.00000 -0.00062 -0.00062 2.75407 R3 2.60231 -0.00346 0.00000 -0.00617 -0.00616 2.59615 R4 2.75604 0.00003 0.00000 -0.00209 -0.00209 2.75394 R5 2.58575 0.00581 0.00000 0.01409 0.01409 2.59984 R6 2.55864 0.00076 0.00000 0.00179 0.00179 2.56044 R7 2.05971 0.00003 0.00000 -0.00010 -0.00010 2.05961 R8 2.73729 -0.00016 0.00000 -0.00106 -0.00106 2.73623 R9 2.05892 0.00003 0.00000 -0.00001 -0.00001 2.05891 R10 2.55919 0.00064 0.00000 0.00121 0.00121 2.56040 R11 2.05882 0.00003 0.00000 0.00011 0.00011 2.05894 R12 2.05962 0.00002 0.00000 0.00000 0.00000 2.05962 R13 2.05217 0.00023 0.00000 -0.00006 -0.00006 2.05210 R14 2.04810 -0.00044 0.00000 0.00027 0.00027 2.04837 R15 4.47298 0.00072 0.00000 0.00094 0.00094 4.47392 R16 2.05183 0.00006 0.00000 -0.00008 -0.00008 2.05175 R17 2.04950 0.00036 0.00000 -0.00100 -0.00100 2.04850 R18 4.47820 0.00074 0.00000 -0.00409 -0.00409 4.47411 R19 2.69052 -0.00005 0.00000 0.00017 0.00017 2.69069 R20 2.69360 0.00036 0.00000 0.00050 0.00050 2.69410 A1 2.06018 -0.00003 0.00000 -0.00133 -0.00134 2.05884 A2 2.09264 0.00022 0.00000 -0.00077 -0.00081 2.09182 A3 2.11713 -0.00023 0.00000 0.00073 0.00075 2.11788 A4 2.05674 0.00019 0.00000 0.00244 0.00245 2.05919 A5 2.09251 -0.00042 0.00000 0.00010 0.00006 2.09257 A6 2.11891 0.00024 0.00000 -0.00188 -0.00185 2.11706 A7 2.12041 -0.00016 0.00000 -0.00126 -0.00127 2.11914 A8 2.04431 -0.00004 0.00000 0.00018 0.00019 2.04450 A9 2.11834 0.00020 0.00000 0.00106 0.00106 2.11940 A10 2.10489 -0.00008 0.00000 -0.00021 -0.00021 2.10468 A11 2.12201 0.00018 0.00000 0.00085 0.00085 2.12285 A12 2.05627 -0.00009 0.00000 -0.00063 -0.00062 2.05564 A13 2.10436 0.00003 0.00000 0.00039 0.00039 2.10475 A14 2.05660 -0.00015 0.00000 -0.00099 -0.00099 2.05561 A15 2.12222 0.00012 0.00000 0.00059 0.00059 2.12281 A16 2.11915 0.00005 0.00000 0.00010 0.00009 2.11924 A17 2.04520 -0.00018 0.00000 -0.00086 -0.00086 2.04434 A18 2.11867 0.00013 0.00000 0.00080 0.00081 2.11948 A19 2.15674 0.00085 0.00000 0.01030 0.01029 2.16703 A20 2.12455 -0.00099 0.00000 -0.00925 -0.00924 2.11531 A21 1.58932 0.00105 0.00000 0.00536 0.00533 1.59465 A22 1.95144 0.00010 0.00000 -0.00058 -0.00058 1.95086 A23 1.44591 -0.00039 0.00000 -0.00025 -0.00027 1.44563 A24 1.98119 -0.00035 0.00000 -0.00363 -0.00362 1.97758 A25 2.17676 -0.00058 0.00000 -0.01000 -0.01002 2.16674 A26 2.10744 0.00083 0.00000 0.00753 0.00754 2.11499 A27 1.59864 -0.00094 0.00000 -0.00479 -0.00482 1.59382 A28 1.95094 -0.00024 0.00000 0.00009 0.00007 1.95102 A29 1.43550 0.00053 0.00000 0.00924 0.00927 1.44476 A30 1.98044 0.00025 0.00000 0.00028 0.00030 1.98074 A31 1.27993 0.00000 0.00000 0.00093 0.00094 1.28087 A32 2.00135 -0.00041 0.00000 -0.01874 -0.01871 1.98265 A33 1.83964 0.00058 0.00000 0.02447 0.02455 1.86419 A34 1.97234 0.00036 0.00000 0.00797 0.00798 1.98032 A35 1.88517 -0.00043 0.00000 -0.01208 -0.01208 1.87309 A36 2.24703 -0.00007 0.00000 -0.00131 -0.00132 2.24571 D1 0.00952 0.00002 0.00000 -0.00686 -0.00686 0.00266 D2 -2.94936 -0.00011 0.00000 -0.01066 -0.01067 -2.96003 D3 2.97930 -0.00019 0.00000 -0.01561 -0.01559 2.96371 D4 0.02042 -0.00032 0.00000 -0.01941 -0.01940 0.00102 D5 -0.03142 -0.00004 0.00000 0.00518 0.00517 -0.02625 D6 3.12944 -0.00009 0.00000 0.00285 0.00285 3.13229 D7 -2.99867 0.00013 0.00000 0.01420 0.01420 -2.98447 D8 0.16219 0.00008 0.00000 0.01188 0.01188 0.17408 D9 0.62790 0.00033 0.00000 0.01557 0.01558 0.64348 D10 -2.87737 0.00020 0.00000 0.01700 0.01701 -2.86036 D11 -0.80523 0.00016 0.00000 0.01304 0.01304 -0.79218 D12 -2.69124 0.00013 0.00000 0.00632 0.00633 -2.68490 D13 0.08668 0.00000 0.00000 0.00776 0.00776 0.09444 D14 2.15882 -0.00004 0.00000 0.00380 0.00379 2.16262 D15 0.02064 -0.00004 0.00000 0.00221 0.00221 0.02285 D16 -3.13779 -0.00005 0.00000 0.00124 0.00124 -3.13655 D17 2.97661 0.00002 0.00000 0.00630 0.00629 2.98290 D18 -0.18182 0.00001 0.00000 0.00533 0.00532 -0.17650 D19 -0.64653 0.00014 0.00000 0.00329 0.00331 -0.64322 D20 2.85054 0.00013 0.00000 0.01167 0.01166 2.86220 D21 0.77889 0.00018 0.00000 0.01196 0.01196 0.79085 D22 2.68443 0.00002 0.00000 -0.00111 -0.00110 2.68334 D23 -0.10168 0.00001 0.00000 0.00726 0.00726 -0.09443 D24 -2.17334 0.00006 0.00000 0.00755 0.00756 -2.16578 D25 -0.02992 0.00007 0.00000 0.00439 0.00440 -0.02552 D26 3.11861 0.00001 0.00000 0.00195 0.00195 3.12056 D27 3.12923 0.00008 0.00000 0.00541 0.00541 3.13464 D28 -0.00543 0.00002 0.00000 0.00297 0.00297 -0.00246 D29 0.00771 -0.00007 0.00000 -0.00631 -0.00630 0.00141 D30 -3.12940 -0.00003 0.00000 -0.00544 -0.00544 -3.13484 D31 -3.14056 -0.00002 0.00000 -0.00395 -0.00395 3.13868 D32 0.00551 0.00002 0.00000 -0.00308 -0.00308 0.00243 D33 0.02349 0.00006 0.00000 0.00136 0.00136 0.02486 D34 -3.13818 0.00012 0.00000 0.00377 0.00376 -3.13442 D35 -3.12275 0.00002 0.00000 0.00046 0.00046 -3.12229 D36 -0.00124 0.00007 0.00000 0.00286 0.00286 0.00162 D37 0.87902 0.00098 0.00000 -0.00047 -0.00048 0.87854 D38 -1.00850 0.00052 0.00000 -0.01277 -0.01277 -1.02127 D39 2.70491 0.00039 0.00000 -0.01894 -0.01895 2.68595 D40 -1.28026 0.00025 0.00000 -0.01014 -0.01015 -1.29041 D41 3.11540 -0.00021 0.00000 -0.02244 -0.02244 3.09297 D42 0.54563 -0.00034 0.00000 -0.02861 -0.02862 0.51701 D43 3.07059 0.00031 0.00000 -0.00929 -0.00930 3.06128 D44 1.18307 -0.00016 0.00000 -0.02160 -0.02159 1.16148 D45 -1.38671 -0.00028 0.00000 -0.02777 -0.02777 -1.41449 D46 -0.87644 0.00082 0.00000 -0.00066 -0.00065 -0.87709 D47 1.04789 0.00032 0.00000 -0.02221 -0.02222 1.02567 D48 -2.64270 0.00009 0.00000 -0.03021 -0.03018 -2.67287 D49 1.30237 0.00034 0.00000 -0.01063 -0.01064 1.29173 D50 -3.05649 -0.00016 0.00000 -0.03219 -0.03221 -3.08869 D51 -0.46389 -0.00039 0.00000 -0.04019 -0.04017 -0.50406 D52 -3.05336 0.00031 0.00000 -0.00671 -0.00671 -3.06007 D53 -1.12903 -0.00020 0.00000 -0.02827 -0.02828 -1.15731 D54 1.46357 -0.00042 0.00000 -0.03627 -0.03624 1.42733 Item Value Threshold Converged? Maximum Force 0.005814 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.081541 0.001800 NO RMS Displacement 0.013260 0.001200 NO Predicted change in Energy=-1.226578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650461 0.109628 -0.417439 2 6 0 -1.637091 -1.349496 -0.461951 3 6 0 -2.812174 -2.059311 0.027061 4 6 0 -3.899387 -1.393484 0.485825 5 6 0 -3.911743 0.053663 0.532408 6 6 0 -2.836974 0.766179 0.116516 7 6 0 -0.496609 0.812034 -0.667719 8 6 0 -0.469267 -2.015975 -0.753070 9 1 0 -2.785566 -3.148322 -0.008016 10 1 0 -4.787157 -1.920357 0.834162 11 1 0 -4.807318 0.541738 0.915595 12 1 0 -2.828885 1.855486 0.151724 13 1 0 0.246765 0.521203 -1.403958 14 1 0 0.269031 -1.667616 -1.468886 15 1 0 -0.405157 1.857148 -0.395100 16 1 0 -0.360474 -3.074405 -0.545743 17 16 0 0.753618 -0.633392 0.729673 18 8 0 0.278589 -0.680994 2.071105 19 8 0 2.099950 -0.596093 0.262240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459864 0.000000 3 C 2.500290 1.457323 0.000000 4 C 2.851824 2.453201 1.354925 0.000000 5 C 2.453311 2.851604 2.434971 1.447949 0.000000 6 C 1.457388 2.500085 2.827014 2.435006 1.354907 7 C 1.373823 2.452601 3.753556 4.215907 3.698455 8 C 2.454803 1.375775 2.469756 3.699740 4.217404 9 H 3.474237 2.181932 1.089900 2.136336 3.437010 10 H 3.940331 3.453796 2.138055 1.089528 2.180404 11 H 3.453903 3.940144 3.396402 2.180396 1.089543 12 H 2.181891 3.474029 3.916816 3.437063 2.136368 13 H 2.177632 2.817056 4.250173 4.942457 4.610997 14 H 2.819324 2.179087 3.447478 4.612131 4.944375 15 H 2.145952 3.435797 4.616341 4.853070 4.050800 16 H 3.437818 2.147576 2.714655 4.051362 4.853734 17 S 2.765419 2.765549 3.904072 4.720980 4.719804 18 O 3.246409 3.245473 3.953567 4.525068 4.523957 19 O 3.876286 3.880405 5.130817 6.056225 6.052737 6 7 8 9 10 6 C 0.000000 7 C 2.468692 0.000000 8 C 3.755343 2.829429 0.000000 9 H 3.916819 4.621574 2.683757 0.000000 10 H 3.396426 5.303811 4.601372 2.494700 0.000000 11 H 2.138026 4.600234 5.305188 4.307793 2.463524 12 H 1.089905 2.683243 4.623273 5.006544 4.307846 13 H 3.446927 1.085926 2.715443 4.960756 6.025842 14 H 4.252544 2.716015 1.085740 3.695564 5.561739 15 H 2.713983 1.083951 3.890159 5.556160 5.914606 16 H 4.617546 3.890734 1.084018 2.485093 4.778231 17 S 3.902194 2.367494 2.367596 4.403962 5.689234 18 O 3.952400 3.214221 3.212076 4.449663 5.359835 19 O 5.123499 3.096734 3.106091 5.518621 7.036549 11 12 13 14 15 11 H 0.000000 12 H 2.494720 0.000000 13 H 5.560980 3.695955 0.000000 14 H 6.027961 4.963437 2.189895 0.000000 15 H 4.777787 2.484649 1.796537 3.745866 0.000000 16 H 5.914932 5.557278 3.746154 1.796531 4.934056 17 S 5.686784 4.400326 2.478381 2.477520 2.968277 18 O 5.356933 4.446813 3.677275 3.674922 3.604420 19 O 7.030781 5.505985 2.731091 2.738106 3.567359 16 17 18 19 16 H 0.000000 17 S 2.970931 0.000000 18 O 3.603431 1.423853 0.000000 19 O 3.584488 1.425656 2.568376 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 -0.654841 0.729666 -0.645550 2 6 0 -0.656550 -0.730196 -0.644542 3 6 0 -1.804143 -1.412233 -0.060036 4 6 0 -2.854436 -0.721219 0.445143 5 6 0 -2.851684 0.726727 0.446517 6 6 0 -1.799538 1.414778 -0.058803 7 6 0 0.486651 1.411943 -0.990346 8 6 0 0.484820 -1.417484 -0.987566 9 1 0 -1.788942 -2.502025 -0.062185 10 1 0 -3.722698 -1.227767 0.865381 11 1 0 -3.717017 1.235746 0.869838 12 1 0 -1.780102 2.504510 -0.058723 13 1 0 1.179346 1.090659 -1.762476 14 1 0 1.179103 -1.099234 -1.759265 15 1 0 0.603973 2.464027 -0.757314 16 1 0 0.597677 -2.470024 -0.754077 17 16 0 1.810871 -0.002207 0.370408 18 8 0 1.421536 -0.003131 1.739997 19 8 0 3.125095 0.006571 -0.182073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054123 0.7012605 0.6545352 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 337.7104848779 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002209 0.000474 -0.001902 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400711257896E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 -0.000385091 -0.000524356 0.000215471 2 6 0.001047606 -0.000769032 -0.000329620 3 6 0.000064560 0.000043424 -0.000064131 4 6 -0.000018004 0.000022697 -0.000022636 5 6 0.000011350 -0.000018726 0.000043581 6 6 -0.000020248 -0.000009194 -0.000023733 7 6 0.000541064 0.000049633 -0.000091622 8 6 -0.001145090 0.001011827 0.000251989 9 1 0.000016651 0.000003276 0.000040130 10 1 0.000012780 -0.000008818 0.000012903 11 1 -0.000009061 0.000009627 -0.000040563 12 1 -0.000006139 -0.000003316 0.000010332 13 1 -0.000011677 0.000024900 -0.000047306 14 1 -0.000046932 0.000015662 -0.000068467 15 1 0.000014883 0.000057598 -0.000018119 16 1 -0.000030751 0.000103899 0.000075351 17 16 -0.000164944 0.000139224 -0.000062523 18 8 0.000082644 -0.000020806 0.000047580 19 8 0.000046398 -0.000127520 0.000071384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145090 RMS 0.000299225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422718 RMS 0.000162686 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05863 0.00117 0.00622 0.00783 0.00955 Eigenvalues --- 0.01105 0.01229 0.01629 0.01943 0.02180 Eigenvalues --- 0.02322 0.02607 0.02723 0.02748 0.02964 Eigenvalues --- 0.03091 0.03527 0.03874 0.04089 0.04576 Eigenvalues --- 0.04641 0.05088 0.05318 0.06323 0.10407 Eigenvalues --- 0.10658 0.10904 0.11064 0.11430 0.11679 Eigenvalues --- 0.15008 0.15347 0.16255 0.25771 0.25799 Eigenvalues --- 0.26255 0.26331 0.27087 0.27209 0.27705 Eigenvalues --- 0.28122 0.32884 0.40558 0.41192 0.48202 Eigenvalues --- 0.50063 0.51339 0.52845 0.53625 0.54364 Eigenvalues --- 0.71685 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.58472 -0.58122 -0.21977 0.21853 -0.18835 D12 A31 A29 A23 D11 1 0.16524 0.15330 0.13531 0.10466 0.09126 RFO step: Lambda0=2.979856348D-08 Lambda=-2.96724665D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01321044 RMS(Int)= 0.00015895 Iteration 2 RMS(Cart)= 0.00016252 RMS(Int)= 0.00001810 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 -0.00023 0.00000 -0.00084 -0.00085 2.75790 R2 2.75407 0.00001 0.00000 -0.00018 -0.00018 2.75389 R3 2.59615 0.00045 0.00000 0.00416 0.00415 2.60030 R4 2.75394 -0.00008 0.00000 -0.00015 -0.00015 2.75379 R5 2.59984 -0.00142 0.00000 -0.00974 -0.00973 2.59011 R6 2.56044 0.00001 0.00000 0.00007 0.00008 2.56051 R7 2.05961 0.00000 0.00000 -0.00009 -0.00009 2.05952 R8 2.73623 -0.00002 0.00000 -0.00001 -0.00001 2.73622 R9 2.05891 0.00000 0.00000 -0.00002 -0.00002 2.05889 R10 2.56040 -0.00002 0.00000 0.00018 0.00018 2.56058 R11 2.05894 0.00000 0.00000 -0.00002 -0.00002 2.05892 R12 2.05962 0.00000 0.00000 -0.00005 -0.00005 2.05957 R13 2.05210 0.00002 0.00000 -0.00125 -0.00125 2.05085 R14 2.04837 0.00005 0.00000 0.00158 0.00158 2.04995 R15 4.47392 -0.00012 0.00000 -0.00652 -0.00652 4.46740 R16 2.05175 0.00002 0.00000 0.00051 0.00051 2.05226 R17 2.04850 -0.00009 0.00000 -0.00003 -0.00003 2.04847 R18 4.47411 -0.00006 0.00000 0.00984 0.00984 4.48395 R19 2.69069 0.00002 0.00000 0.00001 0.00001 2.69070 R20 2.69410 0.00002 0.00000 0.00008 0.00008 2.69418 A1 2.05884 0.00006 0.00000 0.00001 0.00000 2.05884 A2 2.09182 -0.00015 0.00000 0.00100 0.00099 2.09281 A3 2.11788 0.00010 0.00000 -0.00075 -0.00073 2.11714 A4 2.05919 0.00000 0.00000 0.00057 0.00056 2.05974 A5 2.09257 0.00004 0.00000 -0.00272 -0.00274 2.08983 A6 2.11706 -0.00003 0.00000 0.00351 0.00351 2.12057 A7 2.11914 0.00002 0.00000 -0.00042 -0.00042 2.11872 A8 2.04450 -0.00001 0.00000 -0.00002 -0.00002 2.04448 A9 2.11940 -0.00001 0.00000 0.00043 0.00043 2.11983 A10 2.10468 -0.00001 0.00000 -0.00002 -0.00002 2.10466 A11 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A12 2.05564 0.00002 0.00000 0.00002 0.00002 2.05567 A13 2.10475 -0.00003 0.00000 0.00014 0.00013 2.10489 A14 2.05561 0.00003 0.00000 -0.00004 -0.00004 2.05557 A15 2.12281 0.00001 0.00000 -0.00009 -0.00009 2.12272 A16 2.11924 -0.00002 0.00000 -0.00018 -0.00019 2.11905 A17 2.04434 0.00002 0.00000 0.00027 0.00027 2.04462 A18 2.11948 0.00000 0.00000 -0.00008 -0.00008 2.11940 A19 2.16703 -0.00009 0.00000 0.00832 0.00830 2.17532 A20 2.11531 0.00010 0.00000 -0.00836 -0.00835 2.10696 A21 1.59465 -0.00005 0.00000 0.00446 0.00443 1.59908 A22 1.95086 -0.00003 0.00000 -0.00138 -0.00137 1.94949 A23 1.44563 0.00009 0.00000 0.00503 0.00499 1.45062 A24 1.97758 -0.00003 0.00000 -0.00276 -0.00275 1.97483 A25 2.16674 0.00013 0.00000 0.00292 0.00292 2.16966 A26 2.11499 -0.00020 0.00000 -0.00029 -0.00030 2.11469 A27 1.59382 0.00031 0.00000 0.00070 0.00066 1.59449 A28 1.95102 0.00005 0.00000 -0.00095 -0.00096 1.95006 A29 1.44476 -0.00005 0.00000 -0.00197 -0.00196 1.44281 A30 1.98074 -0.00018 0.00000 -0.00321 -0.00319 1.97756 A31 1.28087 -0.00024 0.00000 -0.00265 -0.00263 1.27824 A32 1.98265 0.00019 0.00000 -0.01492 -0.01483 1.96782 A33 1.86419 0.00002 0.00000 0.01521 0.01521 1.87940 A34 1.98032 0.00003 0.00000 0.02231 0.02234 2.00266 A35 1.87309 0.00008 0.00000 -0.01919 -0.01910 1.85399 A36 2.24571 -0.00012 0.00000 -0.00143 -0.00143 2.24428 D1 0.00266 -0.00003 0.00000 -0.00891 -0.00891 -0.00625 D2 -2.96003 -0.00003 0.00000 -0.01767 -0.01764 -2.97767 D3 2.96371 0.00002 0.00000 -0.00741 -0.00741 2.95630 D4 0.00102 0.00003 0.00000 -0.01617 -0.01614 -0.01512 D5 -0.02625 0.00002 0.00000 0.00784 0.00784 -0.01841 D6 3.13229 0.00002 0.00000 0.00736 0.00736 3.13964 D7 -2.98447 -0.00001 0.00000 0.00612 0.00613 -2.97834 D8 0.17408 -0.00001 0.00000 0.00564 0.00564 0.17972 D9 0.64348 -0.00002 0.00000 0.01662 0.01664 0.66012 D10 -2.86036 -0.00007 0.00000 0.01127 0.01128 -2.84908 D11 -0.79218 -0.00011 0.00000 0.00805 0.00806 -0.78412 D12 -2.68490 0.00003 0.00000 0.01826 0.01828 -2.66663 D13 0.09444 -0.00002 0.00000 0.01292 0.01292 0.10736 D14 2.16262 -0.00005 0.00000 0.00970 0.00970 2.17232 D15 0.02285 0.00003 0.00000 0.00390 0.00390 0.02675 D16 -3.13655 0.00003 0.00000 0.00347 0.00347 -3.13308 D17 2.98290 0.00003 0.00000 0.01211 0.01212 2.99501 D18 -0.17650 0.00003 0.00000 0.01168 0.01169 -0.16481 D19 -0.64322 -0.00008 0.00000 0.01036 0.01036 -0.63286 D20 2.86220 -0.00001 0.00000 0.00472 0.00470 2.86691 D21 0.79085 0.00007 0.00000 0.00825 0.00824 0.79909 D22 2.68334 -0.00007 0.00000 0.00165 0.00166 2.68499 D23 -0.09443 0.00000 0.00000 -0.00400 -0.00400 -0.09843 D24 -2.16578 0.00007 0.00000 -0.00046 -0.00047 -2.16625 D25 -0.02552 0.00000 0.00000 0.00265 0.00265 -0.02287 D26 3.12056 0.00000 0.00000 0.00200 0.00200 3.12256 D27 3.13464 -0.00001 0.00000 0.00310 0.00311 3.13775 D28 -0.00246 -0.00001 0.00000 0.00245 0.00245 -0.00001 D29 0.00141 -0.00001 0.00000 -0.00404 -0.00404 -0.00263 D30 -3.13484 -0.00002 0.00000 -0.00441 -0.00441 -3.13925 D31 3.13868 -0.00001 0.00000 -0.00341 -0.00341 3.13527 D32 0.00243 -0.00002 0.00000 -0.00378 -0.00378 -0.00135 D33 0.02486 0.00000 0.00000 -0.00140 -0.00140 0.02346 D34 -3.13442 0.00000 0.00000 -0.00089 -0.00089 -3.13530 D35 -3.12229 0.00001 0.00000 -0.00101 -0.00101 -3.12330 D36 0.00162 0.00001 0.00000 -0.00050 -0.00050 0.00112 D37 0.87854 -0.00014 0.00000 -0.00526 -0.00526 0.87328 D38 -1.02127 -0.00006 0.00000 -0.03141 -0.03139 -1.05266 D39 2.68595 -0.00012 0.00000 -0.03000 -0.03002 2.65593 D40 -1.29041 -0.00006 0.00000 -0.01277 -0.01278 -1.30319 D41 3.09297 0.00003 0.00000 -0.03892 -0.03891 3.05406 D42 0.51701 -0.00004 0.00000 -0.03751 -0.03755 0.47946 D43 3.06128 -0.00006 0.00000 -0.01327 -0.01326 3.04802 D44 1.16148 0.00002 0.00000 -0.03941 -0.03939 1.12208 D45 -1.41449 -0.00005 0.00000 -0.03801 -0.03803 -1.45251 D46 -0.87709 -0.00021 0.00000 -0.00431 -0.00431 -0.88140 D47 1.02567 -0.00009 0.00000 -0.02541 -0.02545 1.00022 D48 -2.67287 -0.00016 0.00000 -0.02448 -0.02448 -2.69735 D49 1.29173 -0.00012 0.00000 -0.00135 -0.00134 1.29039 D50 -3.08869 0.00000 0.00000 -0.02245 -0.02248 -3.11117 D51 -0.50406 -0.00006 0.00000 -0.02151 -0.02151 -0.52556 D52 -3.06007 -0.00009 0.00000 -0.00329 -0.00327 -3.06334 D53 -1.15731 0.00003 0.00000 -0.02439 -0.02442 -1.18172 D54 1.42733 -0.00003 0.00000 -0.02346 -0.02344 1.40389 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.078483 0.001800 NO RMS Displacement 0.013214 0.001200 NO Predicted change in Energy=-1.517023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650201 0.107417 -0.414319 2 6 0 -1.636947 -1.351291 -0.457819 3 6 0 -2.811182 -2.061379 0.032592 4 6 0 -3.899792 -1.395311 0.487797 5 6 0 -3.915408 0.052050 0.525822 6 6 0 -2.840640 0.764632 0.109732 7 6 0 -0.493386 0.811644 -0.657776 8 6 0 -0.474424 -2.011968 -0.758918 9 1 0 -2.782759 -3.150404 0.001092 10 1 0 -4.786463 -1.922126 0.838975 11 1 0 -4.813583 0.540397 0.902492 12 1 0 -2.835532 1.854136 0.137885 13 1 0 0.252337 0.536480 -1.396682 14 1 0 0.262336 -1.659401 -1.474668 15 1 0 -0.409106 1.854741 -0.372108 16 1 0 -0.362456 -3.070976 -0.556364 17 16 0 0.759297 -0.635960 0.729282 18 8 0 0.294791 -0.647421 2.075192 19 8 0 2.102807 -0.637624 0.252220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459416 0.000000 3 C 2.500256 1.457242 0.000000 4 C 2.851783 2.452875 1.354965 0.000000 5 C 2.453181 2.851018 2.434989 1.447945 0.000000 6 C 1.457294 2.499624 2.827217 2.435178 1.355002 7 C 1.376019 2.454791 3.755402 4.217415 3.699747 8 C 2.448060 1.370626 2.467664 3.696987 4.213206 9 H 3.473997 2.181810 1.089852 2.136585 3.437143 10 H 3.940296 3.453546 2.138079 1.089516 2.180406 11 H 3.453758 3.939536 3.396406 2.180356 1.089532 12 H 2.181963 3.473647 3.917005 3.437149 2.136385 13 H 2.183754 2.830995 4.263430 4.952096 4.615279 14 H 2.811367 2.176279 3.446727 4.609156 4.938074 15 H 2.143651 3.434178 4.611913 4.846356 4.043530 16 H 3.432295 2.142746 2.713377 4.051034 4.852617 17 S 2.768775 2.768193 3.907111 4.726736 4.729442 18 O 3.248144 3.262390 3.977255 4.546833 4.540439 19 O 3.883868 3.872885 5.120801 6.054814 6.063780 6 7 8 9 10 6 C 0.000000 7 C 2.469996 0.000000 8 C 3.750073 2.825487 0.000000 9 H 3.916971 4.623111 2.683666 0.000000 10 H 3.396570 5.305117 4.599458 2.495104 0.000000 11 H 2.138049 4.601317 5.301241 4.307990 2.463491 12 H 1.089879 2.684308 4.617992 5.006687 4.307878 13 H 3.447875 1.085265 2.725713 4.975811 6.035927 14 H 4.244375 2.710072 1.086009 3.697778 5.559886 15 H 2.707927 1.084786 3.886557 5.552025 5.907004 16 H 4.614864 3.886150 1.084003 2.484941 4.778982 17 S 3.912167 2.364044 2.372805 4.404412 5.694006 18 O 3.960790 3.196749 3.238188 4.476397 5.382588 19 O 5.140457 3.109452 3.090848 5.499626 7.032515 11 12 13 14 15 11 H 0.000000 12 H 2.494639 0.000000 13 H 5.563251 3.691347 0.000000 14 H 6.021209 4.953993 2.197288 0.000000 15 H 4.769856 2.479443 1.795847 3.743750 0.000000 16 H 5.914627 5.554711 3.754710 1.796160 4.929383 17 S 5.698317 4.412836 2.480191 2.480282 2.963413 18 O 5.374163 4.450827 3.668423 3.691431 3.570093 19 O 7.046066 5.532552 2.742560 2.722775 3.593240 16 17 18 19 16 H 0.000000 17 S 2.973301 0.000000 18 O 3.637400 1.423857 0.000000 19 O 3.557039 1.425697 2.567536 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 -0.658478 0.719262 -0.650938 2 6 0 -0.656752 -0.740008 -0.630319 3 6 0 -1.801456 -1.417482 -0.035142 4 6 0 -2.854736 -0.722488 0.458328 5 6 0 -2.859237 0.725227 0.432906 6 6 0 -1.809028 1.409336 -0.081959 7 6 0 0.484596 1.401893 -0.998537 8 6 0 0.480174 -1.423492 -0.975089 9 1 0 -1.781615 -2.507048 -0.019954 10 1 0 -3.720275 -1.225527 0.888257 11 1 0 -3.728558 1.237550 0.843863 12 1 0 -1.795617 2.498937 -0.102638 13 1 0 1.179896 1.087952 -1.770417 14 1 0 1.171762 -1.109237 -1.751211 15 1 0 0.593201 2.455761 -0.765450 16 1 0 0.598529 -2.473514 -0.733201 17 16 0 1.814716 0.005712 0.369001 18 8 0 1.437146 0.057533 1.740906 19 8 0 3.124945 -0.028752 -0.192002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0074825 0.6994547 0.6529042 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 337.6244103874 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007905 -0.000755 -0.000519 Ang= 0.91 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) = 0.405653838982E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001097324 0.001046057 -0.000238671 2 6 -0.002548839 0.001871014 -0.000310014 3 6 -0.000307168 0.000008163 0.000294034 4 6 0.000089270 -0.000106401 -0.000062149 5 6 0.000073504 0.000070190 0.000052445 6 6 0.000132214 -0.000061285 0.000320948 7 6 -0.001362788 0.000059727 0.000641323 8 6 0.002823645 -0.002211912 -0.000330188 9 1 -0.000000819 -0.000009063 0.000063174 10 1 -0.000011288 -0.000008994 -0.000033785 11 1 -0.000024980 0.000013099 -0.000067468 12 1 -0.000000476 0.000007018 0.000035162 13 1 -0.000221822 -0.000599272 0.000094209 14 1 0.000032610 0.000046266 0.000027585 15 1 0.000164950 -0.000033589 -0.000315158 16 1 0.000210604 -0.000220376 -0.000041511 17 16 -0.000166972 0.000218371 -0.000108284 18 8 -0.000055070 -0.000297027 -0.000048762 19 8 0.000076100 0.000208013 0.000027112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823645 RMS 0.000712334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003196251 RMS 0.000371657 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05860 0.00366 0.00630 0.00711 0.00929 Eigenvalues --- 0.01120 0.01231 0.01704 0.01945 0.02191 Eigenvalues --- 0.02336 0.02609 0.02727 0.02746 0.02964 Eigenvalues --- 0.03080 0.03524 0.03817 0.04212 0.04563 Eigenvalues --- 0.04686 0.05089 0.05317 0.06304 0.10412 Eigenvalues --- 0.10687 0.10905 0.11080 0.11430 0.11693 Eigenvalues --- 0.15014 0.15349 0.16289 0.25772 0.25802 Eigenvalues --- 0.26262 0.26331 0.27086 0.27233 0.27705 Eigenvalues --- 0.28123 0.32889 0.40597 0.41696 0.48312 Eigenvalues --- 0.50065 0.51339 0.53085 0.53654 0.54405 Eigenvalues --- 0.71686 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.58739 -0.57476 -0.22395 0.21788 -0.19263 D12 A31 A29 A23 D11 1 0.16416 0.14825 0.13973 0.10410 0.09131 RFO step: Lambda0=1.021089067D-09 Lambda=-1.09941695D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01262823 RMS(Int)= 0.00013791 Iteration 2 RMS(Cart)= 0.00013989 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75790 0.00033 0.00000 0.00059 0.00059 2.75848 R2 2.75389 -0.00002 0.00000 -0.00010 -0.00010 2.75378 R3 2.60030 -0.00122 0.00000 -0.00311 -0.00311 2.59719 R4 2.75379 0.00029 0.00000 -0.00006 -0.00006 2.75372 R5 2.59011 0.00320 0.00000 0.00631 0.00630 2.59641 R6 2.56051 -0.00014 0.00000 0.00010 0.00010 2.56061 R7 2.05952 0.00001 0.00000 0.00007 0.00007 2.05959 R8 2.73622 0.00005 0.00000 0.00001 0.00001 2.73623 R9 2.05889 0.00000 0.00000 0.00003 0.00003 2.05892 R10 2.56058 -0.00004 0.00000 -0.00001 -0.00001 2.56057 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R12 2.05957 0.00001 0.00000 0.00001 0.00001 2.05959 R13 2.05085 -0.00006 0.00000 0.00120 0.00120 2.05206 R14 2.04995 -0.00010 0.00000 -0.00154 -0.00154 2.04841 R15 4.46740 0.00009 0.00000 0.01040 0.01040 4.47779 R16 2.05226 0.00002 0.00000 -0.00010 -0.00010 2.05216 R17 2.04847 0.00023 0.00000 0.00009 0.00009 2.04856 R18 4.48395 -0.00001 0.00000 -0.01246 -0.01245 4.47150 R19 2.69070 -0.00003 0.00000 0.00019 0.00019 2.69089 R20 2.69418 0.00006 0.00000 0.00007 0.00007 2.69424 A1 2.05884 -0.00009 0.00000 0.00038 0.00038 2.05922 A2 2.09281 0.00030 0.00000 -0.00226 -0.00227 2.09055 A3 2.11714 -0.00022 0.00000 0.00178 0.00179 2.11894 A4 2.05974 -0.00004 0.00000 -0.00058 -0.00059 2.05915 A5 2.08983 -0.00017 0.00000 0.00059 0.00057 2.09040 A6 2.12057 0.00019 0.00000 -0.00148 -0.00149 2.11908 A7 2.11872 -0.00001 0.00000 0.00026 0.00026 2.11898 A8 2.04448 0.00003 0.00000 0.00009 0.00009 2.04457 A9 2.11983 -0.00002 0.00000 -0.00033 -0.00033 2.11950 A10 2.10466 0.00002 0.00000 0.00011 0.00010 2.10477 A11 2.12285 -0.00002 0.00000 -0.00015 -0.00015 2.12270 A12 2.05567 0.00000 0.00000 0.00005 0.00005 2.05571 A13 2.10489 0.00006 0.00000 -0.00014 -0.00014 2.10475 A14 2.05557 -0.00002 0.00000 0.00014 0.00014 2.05571 A15 2.12272 -0.00004 0.00000 0.00000 0.00000 2.12272 A16 2.11905 0.00007 0.00000 -0.00010 -0.00011 2.11894 A17 2.04462 -0.00002 0.00000 -0.00006 -0.00005 2.04456 A18 2.11940 -0.00005 0.00000 0.00015 0.00015 2.11955 A19 2.17532 -0.00004 0.00000 -0.00859 -0.00861 2.16671 A20 2.10696 -0.00011 0.00000 0.00870 0.00870 2.11566 A21 1.59908 0.00018 0.00000 -0.00522 -0.00526 1.59382 A22 1.94949 0.00016 0.00000 0.00139 0.00140 1.95090 A23 1.45062 -0.00026 0.00000 -0.00496 -0.00501 1.44561 A24 1.97483 0.00005 0.00000 0.00335 0.00338 1.97821 A25 2.16966 -0.00037 0.00000 -0.00246 -0.00247 2.16718 A26 2.11469 0.00052 0.00000 0.00001 0.00001 2.11470 A27 1.59449 -0.00061 0.00000 0.00123 0.00120 1.59569 A28 1.95006 -0.00009 0.00000 0.00050 0.00049 1.95055 A29 1.44281 0.00014 0.00000 0.00486 0.00487 1.44768 A30 1.97756 0.00022 0.00000 -0.00078 -0.00077 1.97679 A31 1.27824 0.00044 0.00000 -0.00015 -0.00015 1.27809 A32 1.96782 -0.00019 0.00000 0.01561 0.01566 1.98348 A33 1.87940 0.00003 0.00000 -0.01009 -0.01007 1.86933 A34 2.00266 0.00005 0.00000 -0.02114 -0.02107 1.98159 A35 1.85399 -0.00026 0.00000 0.01649 0.01652 1.87051 A36 2.24428 0.00008 0.00000 -0.00056 -0.00059 2.24370 D1 -0.00625 0.00003 0.00000 0.00718 0.00719 0.00094 D2 -2.97767 0.00017 0.00000 0.01684 0.01686 -2.96081 D3 2.95630 -0.00008 0.00000 0.00681 0.00681 2.96310 D4 -0.01512 0.00007 0.00000 0.01646 0.01647 0.00135 D5 -0.01841 -0.00008 0.00000 -0.00742 -0.00742 -0.02584 D6 3.13964 -0.00003 0.00000 -0.00687 -0.00687 3.13277 D7 -2.97834 -0.00004 0.00000 -0.00660 -0.00660 -2.98494 D8 0.17972 0.00001 0.00000 -0.00605 -0.00604 0.17367 D9 0.66012 -0.00009 0.00000 -0.01907 -0.01904 0.64107 D10 -2.84908 -0.00004 0.00000 -0.01346 -0.01344 -2.86252 D11 -0.78412 0.00011 0.00000 -0.00992 -0.00991 -0.79403 D12 -2.66663 -0.00018 0.00000 -0.01962 -0.01961 -2.68623 D13 0.10736 -0.00013 0.00000 -0.01401 -0.01400 0.09336 D14 2.17232 0.00002 0.00000 -0.01048 -0.01047 2.16185 D15 0.02675 0.00006 0.00000 -0.00219 -0.00219 0.02456 D16 -3.13308 0.00007 0.00000 -0.00115 -0.00115 -3.13422 D17 2.99501 -0.00013 0.00000 -0.01181 -0.01181 2.98320 D18 -0.16481 -0.00012 0.00000 -0.01077 -0.01077 -0.17558 D19 -0.63286 0.00003 0.00000 -0.01217 -0.01216 -0.64502 D20 2.86691 -0.00017 0.00000 -0.00535 -0.00536 2.86155 D21 0.79909 -0.00019 0.00000 -0.00526 -0.00527 0.79382 D22 2.68499 0.00020 0.00000 -0.00227 -0.00225 2.68274 D23 -0.09843 0.00001 0.00000 0.00455 0.00455 -0.09388 D24 -2.16625 -0.00002 0.00000 0.00464 0.00464 -2.16161 D25 -0.02287 -0.00008 0.00000 -0.00299 -0.00299 -0.02586 D26 3.12256 -0.00004 0.00000 -0.00194 -0.00194 3.12062 D27 3.13775 -0.00010 0.00000 -0.00408 -0.00408 3.13367 D28 -0.00001 -0.00006 0.00000 -0.00303 -0.00303 -0.00304 D29 -0.00263 0.00002 0.00000 0.00297 0.00297 0.00034 D30 -3.13925 0.00001 0.00000 0.00289 0.00289 -3.13636 D31 3.13527 -0.00001 0.00000 0.00196 0.00196 3.13723 D32 -0.00135 -0.00003 0.00000 0.00188 0.00188 0.00053 D33 0.02346 0.00006 0.00000 0.00239 0.00239 0.02585 D34 -3.13530 0.00001 0.00000 0.00181 0.00181 -3.13349 D35 -3.12330 0.00008 0.00000 0.00247 0.00247 -3.12083 D36 0.00112 0.00003 0.00000 0.00190 0.00190 0.00302 D37 0.87328 0.00041 0.00000 0.00742 0.00742 0.88070 D38 -1.05266 0.00018 0.00000 0.03325 0.03329 -1.01937 D39 2.65593 0.00024 0.00000 0.02754 0.02754 2.68347 D40 -1.30319 0.00046 0.00000 0.01517 0.01515 -1.28804 D41 3.05406 0.00023 0.00000 0.04100 0.04101 3.09507 D42 0.47946 0.00029 0.00000 0.03530 0.03526 0.51472 D43 3.04802 0.00040 0.00000 0.01559 0.01558 3.06360 D44 1.12208 0.00017 0.00000 0.04142 0.04145 1.16353 D45 -1.45251 0.00022 0.00000 0.03572 0.03570 -1.41681 D46 -0.88140 0.00046 0.00000 0.00085 0.00085 -0.88054 D47 1.00022 0.00041 0.00000 0.02174 0.02171 1.02193 D48 -2.69735 0.00027 0.00000 0.01558 0.01559 -2.68176 D49 1.29039 0.00016 0.00000 -0.00210 -0.00209 1.28831 D50 -3.11117 0.00011 0.00000 0.01879 0.01877 -3.09240 D51 -0.52556 -0.00003 0.00000 0.01263 0.01265 -0.51291 D52 -3.06334 0.00012 0.00000 0.00043 0.00044 -3.06290 D53 -1.18172 0.00007 0.00000 0.02132 0.02129 -1.16043 D54 1.40389 -0.00007 0.00000 0.01516 0.01517 1.41906 Item Value Threshold Converged? Maximum Force 0.003196 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.065526 0.001800 NO RMS Displacement 0.012626 0.001200 NO Predicted change in Energy=-5.577056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651236 0.110035 -0.417771 2 6 0 -1.637258 -1.348934 -0.462678 3 6 0 -2.811103 -2.059329 0.028121 4 6 0 -3.898571 -1.393851 0.487064 5 6 0 -3.912102 0.053326 0.532359 6 6 0 -2.837678 0.766375 0.116195 7 6 0 -0.496648 0.811801 -0.669478 8 6 0 -0.469482 -2.011331 -0.754744 9 1 0 -2.783257 -3.148353 -0.005166 10 1 0 -4.785487 -1.921230 0.836821 11 1 0 -4.808316 0.541127 0.914366 12 1 0 -2.830068 1.855672 0.151202 13 1 0 0.246488 0.518932 -1.405113 14 1 0 0.267083 -1.661674 -1.472044 15 1 0 -0.404417 1.857406 -0.398921 16 1 0 -0.357906 -3.069545 -0.547630 17 16 0 0.752653 -0.634268 0.731549 18 8 0 0.276493 -0.682096 2.072680 19 8 0 2.100504 -0.606432 0.267614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459727 0.000000 3 C 2.500050 1.457208 0.000000 4 C 2.851475 2.453072 1.355019 0.000000 5 C 2.453055 2.851552 2.435111 1.447949 0.000000 6 C 1.457239 2.500127 2.827201 2.435080 1.354998 7 C 1.374374 2.452047 3.753229 4.216108 3.699327 8 C 2.451589 1.373963 2.469488 3.698921 4.215576 9 H 3.474018 2.181865 1.089888 2.136467 3.437146 10 H 3.939996 3.453631 2.138051 1.089532 2.180452 11 H 3.453633 3.940075 3.396566 2.180450 1.089531 12 H 2.181885 3.474068 3.916981 3.437135 2.136476 13 H 2.177934 2.815245 4.248582 4.941719 4.611340 14 H 2.816095 2.177875 3.447297 4.611128 4.942109 15 H 2.146676 3.435779 4.616851 4.854354 4.052881 16 H 3.435010 2.145800 2.714811 4.051524 4.852938 17 S 2.766515 2.765610 3.902046 4.719176 4.719365 18 O 3.247454 3.245791 3.950980 4.522381 4.523026 19 O 3.880545 3.880142 5.127587 6.054510 6.054487 6 7 8 9 10 6 C 0.000000 7 C 2.469771 0.000000 8 C 3.752671 2.824549 0.000000 9 H 3.916987 4.620898 2.684817 0.000000 10 H 3.396540 5.304011 4.600989 2.494735 0.000000 11 H 2.138043 4.601337 5.303437 4.307976 2.463683 12 H 1.089886 2.684778 4.620261 5.006686 4.307984 13 H 3.447852 1.085902 2.708842 4.958647 6.025067 14 H 4.249408 2.710253 1.085959 3.696825 5.561177 15 H 2.715963 1.083973 3.885610 5.556216 5.915989 16 H 4.615649 3.885735 1.084049 2.486524 4.778996 17 S 3.902684 2.369545 2.366217 4.400685 5.686682 18 O 3.952717 3.216972 3.212113 4.445440 5.355973 19 O 5.127687 3.103985 3.102223 5.512431 7.033461 11 12 13 14 15 11 H 0.000000 12 H 2.494777 0.000000 13 H 5.561611 3.697862 0.000000 14 H 6.025525 4.959737 2.181730 0.000000 15 H 4.780339 2.487252 1.796556 3.739843 0.000000 16 H 5.914433 5.554972 3.738681 1.796456 4.929414 17 S 5.686769 4.401420 2.480202 2.479347 2.970726 18 O 5.356608 4.447816 3.679459 3.677599 3.608534 19 O 7.033276 5.512354 2.738948 2.738865 3.576226 16 17 18 19 16 H 0.000000 17 S 2.966515 0.000000 18 O 3.601166 1.423956 0.000000 19 O 3.574259 1.425733 2.567296 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 -0.656612 0.731349 -0.644757 2 6 0 -0.655914 -0.728376 -0.647219 3 6 0 -1.801004 -1.413598 -0.061816 4 6 0 -2.852144 -0.725289 0.445543 5 6 0 -2.852455 0.722656 0.448712 6 6 0 -1.801789 1.413597 -0.055985 7 6 0 0.484486 1.415079 -0.990175 8 6 0 0.486058 -1.409468 -0.993320 9 1 0 -1.783092 -2.503335 -0.064531 10 1 0 -3.718615 -1.234267 0.866553 11 1 0 -3.718919 1.229409 0.872408 12 1 0 -1.784206 2.503339 -0.053823 13 1 0 1.176968 1.094248 -1.762651 14 1 0 1.177727 -1.087479 -1.766122 15 1 0 0.601263 2.467247 -0.757139 16 1 0 0.603115 -2.462164 -0.762472 17 16 0 1.810481 -0.000764 0.370659 18 8 0 1.420709 -0.005244 1.740223 19 8 0 3.126079 0.001434 -0.178806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051883 0.7011791 0.6548313 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 337.7221210878 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009003 0.000740 0.000158 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400259860805E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162810 0.000177821 -0.000020231 2 6 -0.000313952 0.000213615 0.000124183 3 6 -0.000114201 0.000015330 0.000041811 4 6 0.000072543 -0.000057018 -0.000051133 5 6 0.000070422 0.000052091 -0.000024315 6 6 -0.000075415 -0.000016588 0.000007801 7 6 -0.000096960 -0.000010801 0.000067518 8 6 0.000342188 -0.000423200 -0.000143059 9 1 -0.000002320 0.000002313 0.000009042 10 1 0.000005833 -0.000000729 0.000004934 11 1 0.000002944 0.000001142 -0.000000994 12 1 -0.000007193 -0.000002505 -0.000003409 13 1 -0.000012138 0.000020786 0.000011446 14 1 -0.000002059 0.000025317 0.000023469 15 1 -0.000018979 -0.000019280 0.000019730 16 1 0.000031853 -0.000031504 -0.000002436 17 16 -0.000012532 0.000053813 -0.000038329 18 8 -0.000017507 0.000010912 -0.000005083 19 8 -0.000015337 -0.000011515 -0.000020947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423200 RMS 0.000102630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458728 RMS 0.000057914 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05549 0.00070 0.00557 0.00707 0.00899 Eigenvalues --- 0.01085 0.01231 0.01679 0.01969 0.02214 Eigenvalues --- 0.02343 0.02596 0.02689 0.02749 0.02963 Eigenvalues --- 0.03072 0.03562 0.03817 0.04231 0.04521 Eigenvalues --- 0.04557 0.05087 0.05314 0.06312 0.10404 Eigenvalues --- 0.10836 0.10906 0.11206 0.11426 0.11709 Eigenvalues --- 0.15015 0.15349 0.16292 0.25773 0.25809 Eigenvalues --- 0.26270 0.26336 0.27102 0.27267 0.27709 Eigenvalues --- 0.28123 0.32993 0.40674 0.42468 0.48652 Eigenvalues --- 0.50064 0.51340 0.53374 0.53768 0.54533 Eigenvalues --- 0.71761 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.58589 -0.58038 -0.22607 0.21465 -0.19004 D12 A31 A29 A23 D11 1 0.16302 0.14772 0.13762 0.10393 0.08575 RFO step: Lambda0=6.371634935D-09 Lambda=-2.31909276D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331186 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75848 0.00014 0.00000 0.00047 0.00047 2.75895 R2 2.75378 0.00001 0.00000 0.00025 0.00025 2.75403 R3 2.59719 -0.00013 0.00000 -0.00050 -0.00049 2.59670 R4 2.75372 0.00004 0.00000 0.00005 0.00005 2.75377 R5 2.59641 0.00046 0.00000 0.00175 0.00175 2.59816 R6 2.56061 -0.00010 0.00000 -0.00042 -0.00042 2.56020 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73623 0.00002 0.00000 0.00010 0.00010 2.73633 R9 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R10 2.56057 -0.00008 0.00000 -0.00040 -0.00040 2.56018 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05206 -0.00002 0.00000 -0.00018 -0.00018 2.05188 R14 2.04841 -0.00002 0.00000 -0.00010 -0.00010 2.04831 R15 4.47779 -0.00002 0.00000 0.00137 0.00137 4.47916 R16 2.05216 -0.00001 0.00000 0.00016 0.00016 2.05232 R17 2.04856 0.00003 0.00000 -0.00024 -0.00024 2.04832 R18 4.47150 0.00003 0.00000 -0.00134 -0.00134 4.47016 R19 2.69089 0.00000 0.00000 0.00012 0.00012 2.69100 R20 2.69424 -0.00001 0.00000 -0.00006 -0.00006 2.69419 A1 2.05922 -0.00003 0.00000 -0.00034 -0.00034 2.05888 A2 2.09055 0.00007 0.00000 0.00087 0.00087 2.09141 A3 2.11894 -0.00004 0.00000 -0.00046 -0.00046 2.11847 A4 2.05915 -0.00002 0.00000 0.00007 0.00007 2.05922 A5 2.09040 0.00000 0.00000 0.00017 0.00017 2.09057 A6 2.11908 0.00001 0.00000 -0.00032 -0.00032 2.11876 A7 2.11898 -0.00001 0.00000 0.00000 0.00000 2.11898 A8 2.04457 0.00001 0.00000 0.00004 0.00004 2.04461 A9 2.11950 0.00000 0.00000 -0.00004 -0.00004 2.11946 A10 2.10477 0.00002 0.00000 0.00004 0.00004 2.10480 A11 2.12270 -0.00001 0.00000 -0.00004 -0.00004 2.12265 A12 2.05571 -0.00001 0.00000 0.00000 0.00000 2.05572 A13 2.10475 0.00003 0.00000 0.00008 0.00008 2.10483 A14 2.05571 -0.00001 0.00000 0.00000 0.00000 2.05571 A15 2.12272 -0.00002 0.00000 -0.00008 -0.00008 2.12264 A16 2.11894 0.00000 0.00000 0.00013 0.00013 2.11908 A17 2.04456 0.00000 0.00000 0.00001 0.00001 2.04457 A18 2.11955 -0.00001 0.00000 -0.00014 -0.00014 2.11941 A19 2.16671 0.00002 0.00000 -0.00026 -0.00026 2.16645 A20 2.11566 -0.00002 0.00000 0.00001 0.00001 2.11567 A21 1.59382 -0.00002 0.00000 -0.00087 -0.00087 1.59295 A22 1.95090 0.00000 0.00000 0.00042 0.00042 1.95132 A23 1.44561 -0.00001 0.00000 -0.00076 -0.00076 1.44486 A24 1.97821 0.00003 0.00000 0.00116 0.00116 1.97937 A25 2.16718 -0.00006 0.00000 -0.00273 -0.00273 2.16446 A26 2.11470 0.00008 0.00000 0.00235 0.00235 2.11706 A27 1.59569 -0.00014 0.00000 -0.00114 -0.00114 1.59455 A28 1.95055 -0.00001 0.00000 0.00029 0.00030 1.95085 A29 1.44768 0.00002 0.00000 0.00054 0.00054 1.44822 A30 1.97679 0.00007 0.00000 0.00008 0.00008 1.97686 A31 1.27809 0.00013 0.00000 0.00095 0.00095 1.27904 A32 1.98348 -0.00007 0.00000 -0.00655 -0.00654 1.97694 A33 1.86933 0.00000 0.00000 0.00734 0.00735 1.87668 A34 1.98159 -0.00002 0.00000 0.00147 0.00148 1.98307 A35 1.87051 -0.00005 0.00000 -0.00281 -0.00282 1.86769 A36 2.24370 0.00004 0.00000 0.00010 0.00010 2.24379 D1 0.00094 -0.00001 0.00000 -0.00249 -0.00249 -0.00156 D2 -2.96081 -0.00001 0.00000 -0.00197 -0.00197 -2.96278 D3 2.96310 -0.00002 0.00000 -0.00215 -0.00216 2.96095 D4 0.00135 -0.00002 0.00000 -0.00163 -0.00163 -0.00028 D5 -0.02584 0.00000 0.00000 0.00123 0.00123 -0.02461 D6 3.13277 0.00000 0.00000 0.00139 0.00139 3.13416 D7 -2.98494 0.00000 0.00000 0.00074 0.00074 -2.98419 D8 0.17367 0.00000 0.00000 0.00090 0.00090 0.17458 D9 0.64107 0.00002 0.00000 -0.00008 -0.00008 0.64099 D10 -2.86252 0.00003 0.00000 0.00061 0.00061 -2.86191 D11 -0.79403 0.00004 0.00000 0.00141 0.00141 -0.79261 D12 -2.68623 0.00001 0.00000 0.00029 0.00029 -2.68595 D13 0.09336 0.00002 0.00000 0.00098 0.00098 0.09434 D14 2.16185 0.00003 0.00000 0.00178 0.00178 2.16364 D15 0.02456 0.00000 0.00000 0.00207 0.00207 0.02664 D16 -3.13422 0.00001 0.00000 0.00236 0.00236 -3.13187 D17 2.98320 0.00001 0.00000 0.00160 0.00160 2.98480 D18 -0.17558 0.00001 0.00000 0.00188 0.00188 -0.17370 D19 -0.64502 0.00003 0.00000 0.00117 0.00117 -0.64385 D20 2.86155 -0.00003 0.00000 0.00136 0.00136 2.86290 D21 0.79382 -0.00004 0.00000 0.00123 0.00122 0.79504 D22 2.68274 0.00003 0.00000 0.00167 0.00167 2.68441 D23 -0.09388 -0.00003 0.00000 0.00185 0.00185 -0.09202 D24 -2.16161 -0.00004 0.00000 0.00172 0.00172 -2.15988 D25 -0.02586 0.00000 0.00000 -0.00029 -0.00029 -0.02615 D26 3.12062 0.00000 0.00000 0.00022 0.00022 3.12083 D27 3.13367 0.00000 0.00000 -0.00059 -0.00058 3.13308 D28 -0.00304 0.00000 0.00000 -0.00008 -0.00008 -0.00312 D29 0.00034 0.00000 0.00000 -0.00109 -0.00109 -0.00075 D30 -3.13636 0.00000 0.00000 -0.00148 -0.00148 -3.13783 D31 3.13723 0.00000 0.00000 -0.00158 -0.00158 3.13566 D32 0.00053 0.00000 0.00000 -0.00196 -0.00196 -0.00143 D33 0.02585 0.00000 0.00000 0.00058 0.00058 0.02643 D34 -3.13349 0.00000 0.00000 0.00042 0.00042 -3.13307 D35 -3.12083 0.00000 0.00000 0.00099 0.00099 -3.11984 D36 0.00302 0.00000 0.00000 0.00082 0.00082 0.00383 D37 0.88070 0.00004 0.00000 -0.00018 -0.00018 0.88052 D38 -1.01937 0.00000 0.00000 -0.00325 -0.00325 -1.02262 D39 2.68347 0.00002 0.00000 -0.00470 -0.00470 2.67877 D40 -1.28804 0.00001 0.00000 -0.00008 -0.00008 -1.28812 D41 3.09507 -0.00002 0.00000 -0.00315 -0.00315 3.09192 D42 0.51472 0.00000 0.00000 -0.00460 -0.00460 0.51012 D43 3.06360 0.00001 0.00000 -0.00026 -0.00026 3.06335 D44 1.16353 -0.00002 0.00000 -0.00333 -0.00333 1.16020 D45 -1.41681 -0.00001 0.00000 -0.00478 -0.00478 -1.42159 D46 -0.88054 0.00007 0.00000 -0.00009 -0.00009 -0.88063 D47 1.02193 0.00004 0.00000 -0.00722 -0.00722 1.01471 D48 -2.68176 0.00002 0.00000 -0.00886 -0.00886 -2.69062 D49 1.28831 0.00003 0.00000 -0.00272 -0.00272 1.28559 D50 -3.09240 0.00000 0.00000 -0.00985 -0.00985 -3.10225 D51 -0.51291 -0.00002 0.00000 -0.01149 -0.01149 -0.52440 D52 -3.06290 0.00003 0.00000 -0.00217 -0.00217 -3.06508 D53 -1.16043 0.00000 0.00000 -0.00931 -0.00931 -1.16973 D54 1.41906 -0.00002 0.00000 -0.01095 -0.01095 1.40812 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.023388 0.001800 NO RMS Displacement 0.003312 0.001200 NO Predicted change in Energy=-1.157457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650974 0.110655 -0.417775 2 6 0 -1.636974 -1.348558 -0.462875 3 6 0 -2.809917 -2.059186 0.029817 4 6 0 -3.897448 -1.394018 0.488405 5 6 0 -3.912066 0.053260 0.531847 6 6 0 -2.838154 0.766551 0.115458 7 6 0 -0.497076 0.813343 -0.668641 8 6 0 -0.468833 -2.011513 -0.756560 9 1 0 -2.781120 -3.148241 -0.001552 10 1 0 -4.783597 -1.921646 0.839748 11 1 0 -4.808998 0.540898 0.912395 12 1 0 -2.831442 1.855888 0.149531 13 1 0 0.246479 0.521105 -1.403963 14 1 0 0.265799 -1.658957 -1.474549 15 1 0 -0.405654 1.858737 -0.397204 16 1 0 -0.355220 -3.069832 -0.551758 17 16 0 0.752067 -0.635650 0.730729 18 8 0 0.271366 -0.676395 2.070538 19 8 0 2.101453 -0.618808 0.270836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459976 0.000000 3 C 2.500339 1.457235 0.000000 4 C 2.851639 2.452905 1.354797 0.000000 5 C 2.453082 2.851423 2.434994 1.448003 0.000000 6 C 1.457372 2.500197 2.827175 2.435005 1.354788 7 C 1.374113 2.452656 3.753464 4.215889 3.698791 8 C 2.452719 1.374887 2.470087 3.699545 4.216531 9 H 3.474316 2.181915 1.089887 2.136245 3.437028 10 H 3.940169 3.453476 2.137831 1.089538 2.180509 11 H 3.453632 3.939942 3.396425 2.180502 1.089538 12 H 2.182013 3.474229 3.916963 3.437018 2.136208 13 H 2.177468 2.815791 4.249139 4.941749 4.610829 14 H 2.814661 2.177241 3.447221 4.610424 4.940837 15 H 2.146401 3.436160 4.616594 4.853590 4.051889 16 H 3.436921 2.147924 2.717567 4.054340 4.855827 17 S 2.765979 2.764135 3.899418 4.717184 4.718929 18 O 3.241380 3.242183 3.946005 4.516319 4.516755 19 O 3.884200 3.879008 5.123897 6.052693 6.056584 6 7 8 9 10 6 C 0.000000 7 C 2.469341 0.000000 8 C 3.753896 2.826365 0.000000 9 H 3.916955 4.621257 2.684932 0.000000 10 H 3.396431 5.303740 4.601463 2.494441 0.000000 11 H 2.137815 4.600713 5.304455 4.307822 2.463746 12 H 1.089891 2.684319 4.621657 5.006662 4.307792 13 H 3.447296 1.085807 2.710158 4.959558 6.025192 14 H 4.248027 2.709933 1.086043 3.697487 5.560700 15 H 2.715281 1.083921 3.887411 5.556006 5.915042 16 H 4.618222 3.887523 1.083923 2.488748 4.781751 17 S 3.903129 2.370268 2.365507 4.396904 5.684122 18 O 3.946334 3.211375 3.212930 4.440862 5.349593 19 O 5.132551 3.112238 3.098635 5.505610 7.030288 11 12 13 14 15 11 H 0.000000 12 H 2.494371 0.000000 13 H 5.560913 3.697105 0.000000 14 H 6.024154 4.958293 2.181289 0.000000 15 H 4.779245 2.486638 1.796692 3.739745 0.000000 16 H 5.917537 5.557535 3.739401 1.796601 4.931249 17 S 5.687065 4.403077 2.480042 2.479287 2.972291 18 O 5.351000 4.441863 3.675158 3.678737 3.602083 19 O 7.036394 5.520170 2.746867 2.738229 3.587491 16 17 18 19 16 H 0.000000 17 S 2.965822 0.000000 18 O 3.605217 1.424017 0.000000 19 O 3.566429 1.425702 2.567384 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 -0.656899 0.730585 -0.646232 2 6 0 -0.654206 -0.729388 -0.646364 3 6 0 -1.797485 -1.415340 -0.058217 4 6 0 -2.849770 -0.727910 0.447364 5 6 0 -2.853254 0.720088 0.446255 6 6 0 -1.803931 1.411827 -0.059581 7 6 0 0.482721 1.416226 -0.991701 8 6 0 0.489033 -1.410133 -0.992637 9 1 0 -1.777019 -2.505035 -0.057194 10 1 0 -3.714785 -1.237545 0.870585 11 1 0 -3.721319 1.226190 0.867464 12 1 0 -1.788787 2.501613 -0.060168 13 1 0 1.176268 1.095643 -1.763191 14 1 0 1.178494 -1.085643 -1.766485 15 1 0 0.597257 2.468773 -0.759516 16 1 0 0.609352 -2.462461 -0.762380 17 16 0 1.810033 0.001564 0.370336 18 8 0 1.415361 0.005986 1.738561 19 8 0 3.127484 -0.006271 -0.174538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053633 0.7016059 0.6550572 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 337.7418855475 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001101 0.000232 -0.000410 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400479776363E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.000145432 -0.000133777 0.000054399 2 6 0.000410420 -0.000251451 0.000022409 3 6 0.000162634 -0.000062527 -0.000103440 4 6 -0.000125364 0.000074827 0.000066152 5 6 -0.000126892 -0.000068355 0.000007146 6 6 0.000098867 0.000060469 -0.000064631 7 6 0.000183871 -0.000081683 -0.000078164 8 6 -0.000420944 0.000403448 -0.000026528 9 1 0.000009812 -0.000006093 -0.000017323 10 1 -0.000012654 0.000008462 -0.000001318 11 1 0.000001923 -0.000010015 0.000032582 12 1 0.000014543 0.000005855 -0.000005876 13 1 0.000032005 0.000046145 -0.000020931 14 1 0.000053237 -0.000081921 0.000013179 15 1 -0.000004037 0.000004461 0.000023178 16 1 -0.000107223 0.000052766 0.000069927 17 16 -0.000026283 -0.000011610 0.000058966 18 8 0.000043555 -0.000044265 0.000016089 19 8 -0.000042037 0.000095265 -0.000045815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420944 RMS 0.000120172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520266 RMS 0.000065779 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05457 0.00415 0.00538 0.00712 0.00943 Eigenvalues --- 0.01010 0.01234 0.01670 0.01939 0.02001 Eigenvalues --- 0.02348 0.02595 0.02659 0.02751 0.02964 Eigenvalues --- 0.03027 0.03572 0.03762 0.04264 0.04360 Eigenvalues --- 0.04573 0.05083 0.05309 0.06304 0.10367 Eigenvalues --- 0.10846 0.10905 0.11192 0.11424 0.11741 Eigenvalues --- 0.15017 0.15351 0.16297 0.25772 0.25814 Eigenvalues --- 0.26272 0.26341 0.27111 0.27278 0.27712 Eigenvalues --- 0.28123 0.33133 0.40691 0.42833 0.48633 Eigenvalues --- 0.50063 0.51338 0.53472 0.53844 0.54641 Eigenvalues --- 0.71751 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.58517 -0.58174 -0.22989 0.21092 -0.19214 D12 A31 A29 A23 D11 1 0.15776 0.14725 0.13999 0.09886 0.08788 RFO step: Lambda0=2.114578488D-09 Lambda=-6.50938307D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00403927 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75895 -0.00009 0.00000 -0.00043 -0.00043 2.75853 R2 2.75403 0.00000 0.00000 -0.00008 -0.00008 2.75395 R3 2.59670 0.00013 0.00000 0.00025 0.00025 2.59695 R4 2.75377 -0.00005 0.00000 0.00017 0.00017 2.75394 R5 2.59816 -0.00052 0.00000 -0.00079 -0.00079 2.59737 R6 2.56020 0.00017 0.00000 0.00011 0.00011 2.56031 R7 2.05959 0.00001 0.00000 0.00001 0.00001 2.05960 R8 2.73633 -0.00001 0.00000 -0.00006 -0.00006 2.73627 R9 2.05893 0.00001 0.00000 -0.00001 -0.00001 2.05892 R10 2.56018 0.00015 0.00000 0.00015 0.00015 2.56032 R11 2.05893 0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05960 0.00001 0.00000 0.00001 0.00001 2.05960 R13 2.05188 0.00002 0.00000 0.00021 0.00021 2.05209 R14 2.04831 0.00001 0.00000 0.00015 0.00015 2.04846 R15 4.47916 -0.00008 0.00000 -0.00496 -0.00497 4.47419 R16 2.05232 0.00000 0.00000 -0.00035 -0.00035 2.05198 R17 2.04832 -0.00005 0.00000 0.00017 0.00017 2.04849 R18 4.47016 0.00001 0.00000 0.00527 0.00527 4.47543 R19 2.69100 0.00000 0.00000 -0.00020 -0.00020 2.69081 R20 2.69419 -0.00002 0.00000 0.00010 0.00010 2.69429 A1 2.05888 0.00003 0.00000 0.00020 0.00020 2.05908 A2 2.09141 -0.00006 0.00000 -0.00004 -0.00004 2.09137 A3 2.11847 0.00003 0.00000 -0.00015 -0.00015 2.11833 A4 2.05922 0.00003 0.00000 -0.00016 -0.00016 2.05906 A5 2.09057 0.00001 0.00000 0.00081 0.00081 2.09138 A6 2.11876 -0.00003 0.00000 -0.00050 -0.00050 2.11826 A7 2.11898 0.00000 0.00000 0.00013 0.00012 2.11911 A8 2.04461 -0.00002 0.00000 -0.00011 -0.00011 2.04450 A9 2.11946 0.00002 0.00000 -0.00002 -0.00002 2.11945 A10 2.10480 -0.00002 0.00000 -0.00007 -0.00007 2.10473 A11 2.12265 0.00003 0.00000 0.00008 0.00008 2.12273 A12 2.05572 0.00000 0.00000 -0.00001 -0.00001 2.05571 A13 2.10483 -0.00003 0.00000 -0.00009 -0.00009 2.10474 A14 2.05571 0.00000 0.00000 0.00001 0.00001 2.05572 A15 2.12264 0.00003 0.00000 0.00008 0.00008 2.12272 A16 2.11908 -0.00001 0.00000 0.00002 0.00002 2.11909 A17 2.04457 -0.00001 0.00000 -0.00005 -0.00004 2.04452 A18 2.11941 0.00002 0.00000 0.00003 0.00003 2.11943 A19 2.16645 0.00001 0.00000 0.00032 0.00032 2.16677 A20 2.11567 0.00001 0.00000 -0.00043 -0.00043 2.11524 A21 1.59295 0.00000 0.00000 0.00176 0.00176 1.59471 A22 1.95132 -0.00002 0.00000 -0.00037 -0.00037 1.95095 A23 1.44486 0.00003 0.00000 0.00107 0.00107 1.44592 A24 1.97937 -0.00003 0.00000 -0.00146 -0.00146 1.97791 A25 2.16446 0.00008 0.00000 0.00241 0.00240 2.16686 A26 2.11706 -0.00010 0.00000 -0.00187 -0.00187 2.11519 A27 1.59455 0.00010 0.00000 0.00000 0.00000 1.59455 A28 1.95085 0.00001 0.00000 0.00029 0.00029 1.95113 A29 1.44822 -0.00003 0.00000 -0.00245 -0.00245 1.44577 A30 1.97686 -0.00004 0.00000 0.00073 0.00073 1.97759 A31 1.27904 -0.00010 0.00000 0.00024 0.00024 1.27928 A32 1.97694 0.00008 0.00000 0.00636 0.00636 1.98330 A33 1.87668 -0.00007 0.00000 -0.00832 -0.00831 1.86836 A34 1.98307 0.00000 0.00000 0.00021 0.00020 1.98327 A35 1.86769 0.00005 0.00000 0.00090 0.00090 1.86859 A36 2.24379 -0.00001 0.00000 0.00033 0.00034 2.24413 D1 -0.00156 0.00001 0.00000 0.00164 0.00164 0.00009 D2 -2.96278 -0.00002 0.00000 0.00081 0.00081 -2.96198 D3 2.96095 0.00002 0.00000 0.00166 0.00166 2.96261 D4 -0.00028 0.00000 0.00000 0.00083 0.00083 0.00055 D5 -0.02461 0.00000 0.00000 -0.00065 -0.00065 -0.02526 D6 3.13416 0.00000 0.00000 -0.00061 -0.00061 3.13355 D7 -2.98419 0.00000 0.00000 -0.00068 -0.00068 -2.98487 D8 0.17458 -0.00001 0.00000 -0.00064 -0.00064 0.17394 D9 0.64099 0.00000 0.00000 0.00189 0.00189 0.64288 D10 -2.86191 -0.00001 0.00000 0.00011 0.00011 -2.86180 D11 -0.79261 -0.00004 0.00000 -0.00059 -0.00059 -0.79320 D12 -2.68595 0.00001 0.00000 0.00194 0.00194 -2.68400 D13 0.09434 0.00001 0.00000 0.00016 0.00016 0.09450 D14 2.16364 -0.00003 0.00000 -0.00053 -0.00053 2.16311 D15 0.02664 -0.00001 0.00000 -0.00139 -0.00139 0.02525 D16 -3.13187 -0.00002 0.00000 -0.00170 -0.00170 -3.13357 D17 2.98480 0.00002 0.00000 -0.00040 -0.00040 2.98440 D18 -0.17370 0.00001 0.00000 -0.00071 -0.00071 -0.17441 D19 -0.64385 0.00000 0.00000 0.00031 0.00031 -0.64354 D20 2.86290 0.00002 0.00000 -0.00259 -0.00259 2.86032 D21 0.79504 0.00003 0.00000 -0.00281 -0.00281 0.79223 D22 2.68441 -0.00004 0.00000 -0.00060 -0.00060 2.68381 D23 -0.09202 -0.00001 0.00000 -0.00350 -0.00350 -0.09552 D24 -2.15988 0.00000 0.00000 -0.00372 -0.00372 -2.16360 D25 -0.02615 0.00001 0.00000 0.00008 0.00008 -0.02606 D26 3.12083 0.00000 0.00000 -0.00035 -0.00035 3.12049 D27 3.13308 0.00001 0.00000 0.00041 0.00041 3.13349 D28 -0.00312 0.00001 0.00000 -0.00002 -0.00002 -0.00315 D29 -0.00075 0.00000 0.00000 0.00099 0.00099 0.00024 D30 -3.13783 0.00001 0.00000 0.00116 0.00116 -3.13668 D31 3.13566 0.00001 0.00000 0.00140 0.00140 3.13706 D32 -0.00143 0.00002 0.00000 0.00157 0.00157 0.00014 D33 0.02643 -0.00001 0.00000 -0.00068 -0.00068 0.02575 D34 -3.13307 0.00000 0.00000 -0.00072 -0.00072 -3.13379 D35 -3.11984 -0.00002 0.00000 -0.00085 -0.00085 -3.12070 D36 0.00383 -0.00001 0.00000 -0.00089 -0.00089 0.00294 D37 0.88052 -0.00005 0.00000 -0.00129 -0.00129 0.87923 D38 -1.02262 0.00000 0.00000 -0.00052 -0.00053 -1.02315 D39 2.67877 0.00000 0.00000 0.00169 0.00170 2.68046 D40 -1.28812 -0.00006 0.00000 -0.00130 -0.00130 -1.28943 D41 3.09192 -0.00001 0.00000 -0.00054 -0.00054 3.09138 D42 0.51012 -0.00001 0.00000 0.00168 0.00168 0.51180 D43 3.06335 -0.00005 0.00000 -0.00130 -0.00130 3.06205 D44 1.16020 0.00000 0.00000 -0.00053 -0.00053 1.15967 D45 -1.42159 0.00000 0.00000 0.00169 0.00169 -1.41991 D46 -0.88063 -0.00008 0.00000 0.00168 0.00168 -0.87896 D47 1.01471 -0.00002 0.00000 0.00875 0.00875 1.02346 D48 -2.69062 0.00003 0.00000 0.01074 0.01074 -2.67988 D49 1.28559 -0.00001 0.00000 0.00424 0.00424 1.28983 D50 -3.10225 0.00005 0.00000 0.01131 0.01131 -3.09094 D51 -0.52440 0.00010 0.00000 0.01330 0.01330 -0.51110 D52 -3.06508 -0.00001 0.00000 0.00356 0.00356 -3.06152 D53 -1.16973 0.00005 0.00000 0.01064 0.01064 -1.15910 D54 1.40812 0.00010 0.00000 0.01263 0.01263 1.42074 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.024641 0.001800 NO RMS Displacement 0.004040 0.001200 NO Predicted change in Energy=-3.253858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650767 0.109691 -0.416853 2 6 0 -1.637297 -1.349289 -0.462317 3 6 0 -2.811648 -2.059398 0.028029 4 6 0 -3.899174 -1.393830 0.486223 5 6 0 -3.912459 0.053371 0.531504 6 6 0 -2.837685 0.766128 0.116176 7 6 0 -0.496406 0.812034 -0.667294 8 6 0 -0.469989 -2.013400 -0.754744 9 1 0 -2.783945 -3.148437 -0.005076 10 1 0 -4.786392 -1.921041 0.835474 11 1 0 -4.808941 0.541361 0.912647 12 1 0 -2.830101 1.855440 0.150968 13 1 0 0.246660 0.520825 -1.403683 14 1 0 0.267295 -1.663668 -1.471118 15 1 0 -0.405007 1.857367 -0.395300 16 1 0 -0.358875 -3.071495 -0.546967 17 16 0 0.753615 -0.633195 0.730734 18 8 0 0.280615 -0.679062 2.073007 19 8 0 2.100192 -0.605769 0.263017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459750 0.000000 3 C 2.500102 1.457324 0.000000 4 C 2.851571 2.453120 1.354856 0.000000 5 C 2.453122 2.851578 2.434967 1.447971 0.000000 6 C 1.457328 2.500115 2.827020 2.434977 1.354865 7 C 1.374247 2.452542 3.753523 4.216072 3.698933 8 C 2.452737 1.374469 2.469456 3.699077 4.216228 9 H 3.474054 2.181927 1.089895 2.136295 3.437010 10 H 3.940094 3.453688 2.137925 1.089534 2.180472 11 H 3.453690 3.940102 3.396421 2.180477 1.089534 12 H 2.181946 3.474074 3.916811 3.437015 2.136296 13 H 2.177864 2.816521 4.249776 4.942225 4.611045 14 H 2.816955 2.178069 3.447308 4.611231 4.942576 15 H 2.146335 3.435938 4.616511 4.853511 4.051615 16 H 3.435965 2.146514 2.714969 4.051636 4.853437 17 S 2.765844 2.766338 3.903709 4.720890 4.720521 18 O 3.248349 3.248916 3.955926 4.527628 4.527092 19 O 3.878633 3.879143 5.127808 6.055018 6.054628 6 7 8 9 10 6 C 0.000000 7 C 2.469315 0.000000 8 C 3.753700 2.826910 0.000000 9 H 3.916812 4.621330 2.684158 0.000000 10 H 3.396429 5.303960 4.600941 2.494558 0.000000 11 H 2.137928 4.600808 5.304102 4.307834 2.463714 12 H 1.089894 2.684097 4.621511 5.006523 4.307834 13 H 3.447221 1.085919 2.712379 4.960257 6.025624 14 H 4.250213 2.712650 1.085860 3.696469 5.561147 15 H 2.714835 1.084000 3.887963 5.556050 5.915041 16 H 4.616450 3.887826 1.084012 2.486067 4.778869 17 S 3.902977 2.367641 2.368295 4.402521 5.688691 18 O 3.954941 3.215023 3.215593 4.450592 5.361769 19 O 5.127016 3.101284 3.102111 5.512878 7.034393 11 12 13 14 15 11 H 0.000000 12 H 2.494548 0.000000 13 H 5.561017 3.696565 0.000000 14 H 6.025998 4.960761 2.185631 0.000000 15 H 4.778832 2.485858 1.796623 3.742601 0.000000 16 H 5.914921 5.555966 3.742378 1.796697 4.931411 17 S 5.688120 4.401415 2.478811 2.479221 2.968713 18 O 5.360919 4.449099 3.678077 3.678376 3.605008 19 O 7.033779 5.511614 2.735449 2.736035 3.574415 16 17 18 19 16 H 0.000000 17 S 2.969084 0.000000 18 O 3.605127 1.423913 0.000000 19 O 3.575316 1.425756 2.567546 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656080 0.729400 -0.645324 2 6 0 -0.656507 -0.730350 -0.644717 3 6 0 -1.802478 -1.413397 -0.058209 4 6 0 -2.853513 -0.723357 0.446572 5 6 0 -2.853002 0.724613 0.446150 6 6 0 -1.801595 1.413624 -0.059289 7 6 0 0.485193 1.412443 -0.991016 8 6 0 0.484735 -1.414467 -0.989269 9 1 0 -1.785132 -2.503153 -0.058049 10 1 0 -3.720574 -1.230797 0.868229 11 1 0 -3.719641 1.232917 0.867634 12 1 0 -1.783617 2.503369 -0.060017 13 1 0 1.177542 1.091072 -1.763411 14 1 0 1.177408 -1.094558 -1.761896 15 1 0 0.601619 2.464915 -0.759059 16 1 0 0.600924 -2.466494 -0.755130 17 16 0 1.810982 0.000161 0.370405 18 8 0 1.424272 0.001171 1.740800 19 8 0 3.125134 -0.000034 -0.182572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052559 0.7009576 0.6544747 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 337.7003494488 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 -0.000366 0.000542 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) = 0.400194068783E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 -0.000064670 0.000010765 -0.000006571 2 6 0.000154168 -0.000142500 0.000016718 3 6 0.000058026 -0.000038071 -0.000025745 4 6 -0.000052692 0.000022028 0.000021455 5 6 -0.000049503 -0.000016431 0.000001038 6 6 0.000035497 0.000029500 -0.000012590 7 6 0.000066424 -0.000009025 -0.000024101 8 6 -0.000125918 0.000138506 0.000077304 9 1 0.000003080 -0.000003275 -0.000001818 10 1 -0.000001602 0.000001720 0.000006969 11 1 -0.000002533 -0.000002523 0.000004609 12 1 0.000006629 0.000002543 0.000003014 13 1 -0.000003063 0.000012921 -0.000010773 14 1 -0.000001486 -0.000000228 -0.000007947 15 1 0.000005899 0.000001317 0.000005916 16 1 -0.000016104 0.000009597 -0.000027853 17 16 0.000017624 -0.000014571 -0.000030118 18 8 -0.000022492 0.000000488 -0.000006696 19 8 -0.000007287 -0.000002760 0.000017190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154168 RMS 0.000044537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175774 RMS 0.000022277 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05306 0.00483 0.00656 0.00709 0.00923 Eigenvalues --- 0.00964 0.01233 0.01674 0.01970 0.02025 Eigenvalues --- 0.02336 0.02544 0.02653 0.02754 0.02957 Eigenvalues --- 0.02989 0.03521 0.03751 0.04191 0.04341 Eigenvalues --- 0.04527 0.05079 0.05312 0.06261 0.10372 Eigenvalues --- 0.10861 0.10906 0.11275 0.11422 0.11775 Eigenvalues --- 0.15018 0.15352 0.16309 0.25774 0.25820 Eigenvalues --- 0.26278 0.26341 0.27116 0.27300 0.27712 Eigenvalues --- 0.28123 0.33204 0.40694 0.43361 0.48914 Eigenvalues --- 0.50068 0.51339 0.53547 0.54003 0.55000 Eigenvalues --- 0.71877 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.61053 -0.55725 -0.22671 0.21748 -0.19377 D12 A31 A29 A23 R3 1 0.16781 0.14329 0.12847 0.10943 0.08324 RFO step: Lambda0=9.633019726D-09 Lambda=-4.24758539D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085939 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75853 0.00003 0.00000 0.00016 0.00016 2.75868 R2 2.75395 0.00001 0.00000 -0.00004 -0.00004 2.75391 R3 2.59695 0.00005 0.00000 0.00009 0.00009 2.59704 R4 2.75394 0.00000 0.00000 -0.00005 -0.00005 2.75389 R5 2.59737 -0.00018 0.00000 -0.00039 -0.00039 2.59698 R6 2.56031 0.00007 0.00000 0.00013 0.00013 2.56043 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73627 0.00001 0.00000 0.00002 0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56032 0.00006 0.00000 0.00010 0.00010 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05209 0.00000 0.00000 -0.00007 -0.00007 2.05202 R14 2.04846 0.00000 0.00000 0.00001 0.00001 2.04848 R15 4.47419 -0.00001 0.00000 0.00091 0.00091 4.47510 R16 2.05198 0.00000 0.00000 0.00006 0.00006 2.05204 R17 2.04849 -0.00002 0.00000 -0.00002 -0.00002 2.04847 R18 4.47543 -0.00003 0.00000 -0.00066 -0.00066 4.47477 R19 2.69081 0.00000 0.00000 0.00003 0.00003 2.69083 R20 2.69429 -0.00001 0.00000 -0.00008 -0.00008 2.69420 A1 2.05908 0.00001 0.00000 0.00001 0.00001 2.05909 A2 2.09137 -0.00003 0.00000 -0.00019 -0.00019 2.09118 A3 2.11833 0.00002 0.00000 0.00016 0.00016 2.11848 A4 2.05906 0.00001 0.00000 0.00005 0.00005 2.05911 A5 2.09138 0.00001 0.00000 -0.00025 -0.00025 2.09113 A6 2.11826 -0.00001 0.00000 0.00027 0.00027 2.11852 A7 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A9 2.11945 0.00001 0.00000 0.00005 0.00005 2.11950 A10 2.10473 0.00000 0.00000 0.00003 0.00003 2.10476 A11 2.12273 0.00001 0.00000 0.00001 0.00001 2.12274 A12 2.05571 0.00000 0.00000 -0.00004 -0.00004 2.05567 A13 2.10474 0.00000 0.00000 0.00003 0.00003 2.10476 A14 2.05572 0.00000 0.00000 -0.00005 -0.00005 2.05567 A15 2.12272 0.00001 0.00000 0.00002 0.00002 2.12274 A16 2.11909 0.00000 0.00000 -0.00005 -0.00005 2.11905 A17 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04451 A18 2.11943 0.00001 0.00000 0.00006 0.00006 2.11949 A19 2.16677 0.00000 0.00000 0.00022 0.00022 2.16699 A20 2.11524 0.00000 0.00000 -0.00009 -0.00009 2.11515 A21 1.59471 -0.00002 0.00000 -0.00037 -0.00037 1.59434 A22 1.95095 -0.00001 0.00000 -0.00002 -0.00002 1.95093 A23 1.44592 0.00002 0.00000 0.00014 0.00014 1.44607 A24 1.97791 0.00000 0.00000 -0.00001 -0.00001 1.97790 A25 2.16686 0.00002 0.00000 0.00003 0.00003 2.16689 A26 2.11519 -0.00003 0.00000 0.00004 0.00004 2.11523 A27 1.59455 0.00003 0.00000 -0.00014 -0.00014 1.59441 A28 1.95113 0.00000 0.00000 -0.00023 -0.00023 1.95091 A29 1.44577 0.00000 0.00000 0.00042 0.00042 1.44619 A30 1.97759 0.00000 0.00000 0.00023 0.00023 1.97782 A31 1.27928 -0.00001 0.00000 -0.00032 -0.00032 1.27896 A32 1.98330 0.00000 0.00000 -0.00094 -0.00094 1.98235 A33 1.86836 0.00000 0.00000 0.00098 0.00098 1.86934 A34 1.98327 -0.00002 0.00000 -0.00065 -0.00065 1.98262 A35 1.86859 0.00002 0.00000 0.00064 0.00064 1.86923 A36 2.24413 0.00000 0.00000 0.00013 0.00013 2.24426 D1 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D2 -2.96198 0.00000 0.00000 -0.00050 -0.00050 -2.96248 D3 2.96261 0.00000 0.00000 -0.00022 -0.00022 2.96239 D4 0.00055 0.00000 0.00000 -0.00064 -0.00064 -0.00010 D5 -0.02526 0.00000 0.00000 -0.00003 -0.00003 -0.02528 D6 3.13355 -0.00001 0.00000 -0.00014 -0.00014 3.13341 D7 -2.98487 0.00000 0.00000 0.00016 0.00016 -2.98472 D8 0.17394 0.00000 0.00000 0.00004 0.00004 0.17398 D9 0.64288 0.00001 0.00000 -0.00006 -0.00006 0.64282 D10 -2.86180 0.00001 0.00000 0.00034 0.00034 -2.86147 D11 -0.79320 0.00000 0.00000 0.00003 0.00003 -0.79316 D12 -2.68400 0.00000 0.00000 -0.00023 -0.00023 -2.68423 D13 0.09450 0.00001 0.00000 0.00017 0.00017 0.09467 D14 2.16311 -0.00001 0.00000 -0.00013 -0.00013 2.16297 D15 0.02525 0.00000 0.00000 0.00004 0.00004 0.02529 D16 -3.13357 0.00000 0.00000 0.00007 0.00007 -3.13350 D17 2.98440 0.00001 0.00000 0.00042 0.00042 2.98482 D18 -0.17441 0.00001 0.00000 0.00044 0.00044 -0.17397 D19 -0.64354 0.00000 0.00000 0.00072 0.00072 -0.64283 D20 2.86032 0.00003 0.00000 0.00133 0.00133 2.86164 D21 0.79223 0.00001 0.00000 0.00113 0.00113 0.79336 D22 2.68381 -0.00001 0.00000 0.00031 0.00031 2.68412 D23 -0.09552 0.00002 0.00000 0.00092 0.00092 -0.09460 D24 -2.16360 0.00000 0.00000 0.00072 0.00072 -2.16288 D25 -0.02606 0.00000 0.00000 0.00010 0.00010 -0.02597 D26 3.12049 0.00000 0.00000 0.00019 0.00019 3.12068 D27 3.13349 0.00000 0.00000 0.00007 0.00007 3.13356 D28 -0.00315 0.00000 0.00000 0.00016 0.00016 -0.00298 D29 0.00024 0.00000 0.00000 -0.00021 -0.00021 0.00003 D30 -3.13668 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D31 3.13706 0.00000 0.00000 -0.00030 -0.00030 3.13676 D32 0.00014 0.00000 0.00000 -0.00010 -0.00010 0.00004 D33 0.02575 0.00000 0.00000 0.00017 0.00017 0.02592 D34 -3.13379 0.00000 0.00000 0.00029 0.00029 -3.13351 D35 -3.12070 0.00000 0.00000 -0.00003 -0.00003 -3.12073 D36 0.00294 0.00000 0.00000 0.00009 0.00009 0.00303 D37 0.87923 -0.00001 0.00000 0.00049 0.00049 0.87973 D38 -1.02315 0.00001 0.00000 0.00117 0.00117 -1.02198 D39 2.68046 0.00001 0.00000 0.00087 0.00087 2.68134 D40 -1.28943 -0.00001 0.00000 0.00023 0.00023 -1.28919 D41 3.09138 0.00001 0.00000 0.00090 0.00090 3.09228 D42 0.51180 0.00000 0.00000 0.00061 0.00061 0.51241 D43 3.06205 -0.00001 0.00000 0.00019 0.00019 3.06224 D44 1.15967 0.00001 0.00000 0.00086 0.00086 1.16053 D45 -1.41991 0.00000 0.00000 0.00057 0.00057 -1.41934 D46 -0.87896 -0.00003 0.00000 -0.00084 -0.00084 -0.87979 D47 1.02346 -0.00003 0.00000 -0.00188 -0.00188 1.02158 D48 -2.67988 -0.00002 0.00000 -0.00165 -0.00165 -2.68154 D49 1.28983 -0.00001 0.00000 -0.00081 -0.00081 1.28902 D50 -3.09094 -0.00001 0.00000 -0.00186 -0.00186 -3.09280 D51 -0.51110 0.00000 0.00000 -0.00163 -0.00163 -0.51273 D52 -3.06152 -0.00001 0.00000 -0.00088 -0.00088 -3.06239 D53 -1.15910 -0.00001 0.00000 -0.00192 -0.00192 -1.16102 D54 1.42074 0.00000 0.00000 -0.00170 -0.00170 1.41904 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004835 0.001800 NO RMS Displacement 0.000859 0.001200 YES Predicted change in Energy=-2.075629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650789 0.109810 -0.417147 2 6 0 -1.637140 -1.349262 -0.462258 3 6 0 -2.811221 -2.059449 0.028542 4 6 0 -3.898775 -1.393854 0.486824 5 6 0 -3.912312 0.053371 0.531595 6 6 0 -2.837671 0.766231 0.115923 7 6 0 -0.496353 0.812029 -0.667848 8 6 0 -0.469948 -2.012882 -0.755299 9 1 0 -2.783329 -3.148490 -0.004253 10 1 0 -4.785785 -1.921065 0.836603 11 1 0 -4.808804 0.541284 0.912814 12 1 0 -2.830143 1.855547 0.150564 13 1 0 0.246797 0.520729 -1.404066 14 1 0 0.267060 -1.662694 -1.471785 15 1 0 -0.404851 1.857357 -0.395843 16 1 0 -0.358681 -3.071150 -0.548531 17 16 0 0.753181 -0.633675 0.730939 18 8 0 0.278057 -0.679393 2.072480 19 8 0 2.100399 -0.606811 0.265176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500185 1.457298 0.000000 4 C 2.851598 2.453108 1.354922 0.000000 5 C 2.453117 2.851584 2.435051 1.447980 0.000000 6 C 1.457307 2.500176 2.827154 2.435051 1.354918 7 C 1.374294 2.452517 3.753526 4.216119 3.699054 8 C 2.452458 1.374264 2.469441 3.699044 4.216084 9 H 3.474140 2.181912 1.089892 2.136382 3.437099 10 H 3.940120 3.453689 2.137994 1.089534 2.180455 11 H 3.453697 3.940107 3.396482 2.180454 1.089534 12 H 2.181919 3.474134 3.916942 3.437099 2.136378 13 H 2.178002 2.816574 4.249842 4.942354 4.611224 14 H 2.816411 2.177926 3.447348 4.611140 4.942222 15 H 2.146331 3.435892 4.616502 4.853553 4.051763 16 H 3.435885 2.146345 2.715051 4.051858 4.853616 17 S 2.765853 2.765758 3.902711 4.719975 4.720020 18 O 3.246773 3.246784 3.952958 4.524454 4.524429 19 O 3.879500 3.879380 5.127394 6.054639 6.054710 6 7 8 9 10 6 C 0.000000 7 C 2.469447 0.000000 8 C 3.753480 2.826387 0.000000 9 H 3.916942 4.621291 2.684290 0.000000 10 H 3.396481 5.303999 4.600982 2.494683 0.000000 11 H 2.137989 4.600981 5.303964 4.307899 2.463636 12 H 1.089892 2.684270 4.621239 5.006650 4.307898 13 H 3.447402 1.085884 2.711790 4.960273 6.025764 14 H 4.249688 2.711709 1.085893 3.696771 5.561174 15 H 2.714972 1.084007 3.887441 5.555988 5.915064 16 H 4.616534 3.887450 1.084004 2.486190 4.779178 17 S 3.902846 2.368121 2.367944 4.401330 5.687590 18 O 3.952936 3.214568 3.214661 4.447623 5.358324 19 O 5.127579 3.102702 3.102433 5.512126 7.033728 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 H 5.561245 3.696778 0.000000 14 H 6.025631 4.960111 2.184567 0.000000 15 H 4.779061 2.486082 1.796590 3.741641 0.000000 16 H 5.915133 5.556005 3.741675 1.796579 4.931087 17 S 5.687643 4.401508 2.479379 2.479352 2.969161 18 O 5.358267 4.447537 3.677995 3.678154 3.604731 19 O 7.033821 5.512403 2.737436 2.737344 3.575661 16 17 18 19 16 H 0.000000 17 S 2.968933 0.000000 18 O 3.604946 1.423927 0.000000 19 O 3.575215 1.425712 2.567596 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 -0.656074 0.729919 -0.645341 2 6 0 -0.656007 -0.729914 -0.645286 3 6 0 -1.801551 -1.413617 -0.058775 4 6 0 -2.852755 -0.724068 0.446504 5 6 0 -2.852818 0.723912 0.446475 6 6 0 -1.801697 1.413537 -0.058862 7 6 0 0.485124 1.413271 -0.990858 8 6 0 0.485227 -1.413116 -0.990861 9 1 0 -1.783777 -2.503364 -0.058985 10 1 0 -3.719477 -1.231927 0.868352 11 1 0 -3.719570 1.231709 0.868339 12 1 0 -1.784004 2.503286 -0.059070 13 1 0 1.177642 1.092427 -1.763271 14 1 0 1.177568 -1.092139 -1.763391 15 1 0 0.601437 2.465618 -0.758249 16 1 0 0.601711 -2.465469 -0.758377 17 16 0 1.810736 -0.000025 0.370519 18 8 0 1.421841 0.000213 1.740310 19 8 0 3.125658 -0.000124 -0.180513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052247 0.7011340 0.6546574 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 337.7125417945 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000307 0.000100 -0.000063 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174211637E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017757 0.000020531 -0.000000067 2 6 -0.000010355 0.000001671 -0.000005689 3 6 -0.000017721 0.000002003 0.000005939 4 6 0.000010360 -0.000009584 -0.000005867 5 6 0.000006667 0.000007973 -0.000004646 6 6 -0.000008339 -0.000001886 0.000007512 7 6 -0.000018160 -0.000003446 0.000006521 8 6 0.000010491 -0.000018274 -0.000008003 9 1 -0.000000978 0.000000411 0.000002472 10 1 0.000001568 -0.000001263 0.000000193 11 1 0.000001104 0.000001301 -0.000000515 12 1 -0.000002016 -0.000000523 -0.000000302 13 1 -0.000003729 -0.000002739 0.000000645 14 1 0.000002057 0.000000703 0.000001232 15 1 0.000001547 0.000000787 -0.000004347 16 1 0.000000097 -0.000001929 0.000000141 17 16 0.000006787 0.000007976 0.000000154 18 8 -0.000000810 -0.000003538 0.000002190 19 8 0.000003673 -0.000000173 0.000002437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020531 RMS 0.000007055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017961 RMS 0.000003762 Search for a saddle point. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05386 0.00507 0.00626 0.00712 0.00798 Eigenvalues --- 0.00951 0.01232 0.01641 0.01909 0.02097 Eigenvalues --- 0.02311 0.02492 0.02651 0.02756 0.02882 Eigenvalues --- 0.02957 0.03501 0.03783 0.04217 0.04348 Eigenvalues --- 0.04520 0.05072 0.05316 0.06319 0.10378 Eigenvalues --- 0.10869 0.10906 0.11336 0.11423 0.11801 Eigenvalues --- 0.15018 0.15351 0.16312 0.25775 0.25825 Eigenvalues --- 0.26281 0.26341 0.27118 0.27312 0.27712 Eigenvalues --- 0.28123 0.33201 0.40669 0.43681 0.49093 Eigenvalues --- 0.50070 0.51341 0.53578 0.54065 0.55340 Eigenvalues --- 0.71833 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.60438 -0.55812 -0.24002 0.21432 -0.20034 D12 A31 A29 A23 R3 1 0.15715 0.14231 0.12642 0.10382 0.08263 RFO step: Lambda0=2.097632033D-09 Lambda=-1.03208578D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008973 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00001 0.00000 0.00001 0.00001 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59704 -0.00002 0.00000 -0.00002 -0.00002 2.59702 R4 2.75389 0.00001 0.00000 0.00001 0.00001 2.75390 R5 2.59698 0.00002 0.00000 0.00005 0.00005 2.59703 R6 2.56043 -0.00001 0.00000 -0.00002 -0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 -0.00001 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 2.05202 0.00000 0.00000 0.00001 0.00001 2.05204 R14 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R15 4.47510 0.00001 0.00000 -0.00023 -0.00023 4.47487 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47477 0.00001 0.00000 0.00005 0.00005 4.47481 R19 2.69083 0.00000 0.00000 0.00001 0.00001 2.69084 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A2 2.09118 0.00000 0.00000 -0.00002 -0.00002 2.09116 A3 2.11848 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09113 0.00000 0.00000 0.00001 0.00001 2.09114 A6 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04452 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10476 A11 2.12274 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16699 0.00000 0.00000 -0.00011 -0.00011 2.16688 A20 2.11515 0.00000 0.00000 0.00007 0.00007 2.11522 A21 1.59434 0.00000 0.00000 0.00004 0.00004 1.59438 A22 1.95093 0.00000 0.00000 0.00000 0.00000 1.95093 A23 1.44607 0.00000 0.00000 0.00007 0.00007 1.44614 A24 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97788 A25 2.16689 0.00000 0.00000 -0.00001 -0.00001 2.16688 A26 2.11523 0.00000 0.00000 -0.00001 -0.00001 2.11522 A27 1.59441 0.00000 0.00000 0.00000 0.00000 1.59441 A28 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.44619 0.00000 0.00000 -0.00004 -0.00004 1.44615 A30 1.97782 0.00000 0.00000 0.00004 0.00004 1.97786 A31 1.27896 0.00000 0.00000 0.00003 0.00003 1.27899 A32 1.98235 0.00000 0.00000 0.00002 0.00002 1.98238 A33 1.86934 0.00000 0.00000 0.00006 0.00006 1.86940 A34 1.98262 0.00000 0.00000 -0.00020 -0.00020 1.98242 A35 1.86923 0.00000 0.00000 0.00017 0.00017 1.86940 A36 2.24426 0.00000 0.00000 -0.00004 -0.00004 2.24421 D1 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D2 -2.96248 0.00000 0.00000 0.00007 0.00007 -2.96241 D3 2.96239 0.00000 0.00000 0.00007 0.00007 2.96246 D4 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D5 -0.02528 0.00000 0.00000 -0.00007 -0.00007 -0.02536 D6 3.13341 0.00000 0.00000 -0.00004 -0.00004 3.13337 D7 -2.98472 0.00000 0.00000 -0.00011 -0.00011 -2.98483 D8 0.17398 0.00000 0.00000 -0.00008 -0.00008 0.17390 D9 0.64282 0.00000 0.00000 0.00004 0.00004 0.64286 D10 -2.86147 0.00000 0.00000 -0.00010 -0.00010 -2.86156 D11 -0.79316 0.00000 0.00000 -0.00007 -0.00007 -0.79324 D12 -2.68423 0.00000 0.00000 0.00009 0.00009 -2.68414 D13 0.09467 0.00000 0.00000 -0.00006 -0.00006 0.09462 D14 2.16297 0.00000 0.00000 -0.00003 -0.00003 2.16294 D15 0.02529 0.00000 0.00000 0.00003 0.00003 0.02532 D16 -3.13350 0.00000 0.00000 0.00005 0.00005 -3.13344 D17 2.98482 0.00000 0.00000 -0.00002 -0.00002 2.98480 D18 -0.17397 0.00000 0.00000 0.00001 0.00001 -0.17396 D19 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64291 D20 2.86164 0.00000 0.00000 -0.00009 -0.00009 2.86155 D21 0.79336 0.00000 0.00000 -0.00013 -0.00013 0.79323 D22 2.68412 0.00000 0.00000 -0.00003 -0.00003 2.68408 D23 -0.09460 0.00000 0.00000 -0.00004 -0.00004 -0.09464 D24 -2.16288 0.00000 0.00000 -0.00009 -0.00009 -2.16297 D25 -0.02597 0.00000 0.00000 -0.00004 -0.00004 -0.02600 D26 3.12068 0.00000 0.00000 -0.00001 -0.00001 3.12067 D27 3.13356 0.00000 0.00000 -0.00007 -0.00007 3.13349 D28 -0.00298 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D29 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D30 -3.13669 0.00000 0.00000 0.00001 0.00001 -3.13668 D31 3.13676 0.00000 0.00000 -0.00004 -0.00004 3.13673 D32 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D33 0.02592 0.00000 0.00000 0.00006 0.00006 0.02598 D34 -3.13351 0.00000 0.00000 0.00003 0.00003 -3.13348 D35 -3.12073 0.00000 0.00000 0.00004 0.00004 -3.12069 D36 0.00303 0.00000 0.00000 0.00001 0.00001 0.00304 D37 0.87973 0.00000 0.00000 0.00001 0.00001 0.87974 D38 -1.02198 0.00000 0.00000 0.00023 0.00023 -1.02175 D39 2.68134 0.00000 0.00000 0.00019 0.00019 2.68152 D40 -1.28919 0.00000 0.00000 0.00013 0.00013 -1.28906 D41 3.09228 0.00000 0.00000 0.00034 0.00034 3.09262 D42 0.51241 0.00000 0.00000 0.00030 0.00030 0.51272 D43 3.06224 0.00000 0.00000 0.00011 0.00011 3.06234 D44 1.16053 0.00000 0.00000 0.00032 0.00032 1.16085 D45 -1.41934 0.00000 0.00000 0.00028 0.00028 -1.41906 D46 -0.87979 0.00000 0.00000 0.00005 0.00005 -0.87974 D47 1.02158 0.00000 0.00000 0.00012 0.00012 1.02170 D48 -2.68154 0.00000 0.00000 0.00002 0.00002 -2.68152 D49 1.28902 0.00000 0.00000 0.00005 0.00005 1.28906 D50 -3.09280 0.00000 0.00000 0.00012 0.00012 -3.09268 D51 -0.51273 0.00000 0.00000 0.00001 0.00001 -0.51272 D52 -3.06239 0.00000 0.00000 0.00004 0.00004 -3.06235 D53 -1.16102 0.00000 0.00000 0.00011 0.00011 -1.16091 D54 1.41904 0.00000 0.00000 0.00001 0.00001 1.41906 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-4.111600D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3681 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3679 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8156 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3801 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9783 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8129 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3825 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1421 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5938 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6243 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7811 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6242 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4125 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.142 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4381 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1592 -DE/DX = 0.0 ! ! A20 A(1,7,15) 121.1893 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3492 -DE/DX = 0.0 ! ! A22 A(13,7,15) 111.7801 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8535 -DE/DX = 0.0 ! ! A24 A(15,7,17) 113.3252 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1535 -DE/DX = 0.0 ! ! A26 A(2,8,16) 121.1936 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3528 -DE/DX = 0.0 ! ! A28 A(14,8,16) 111.7787 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8607 -DE/DX = 0.0 ! ! A30 A(16,8,17) 113.3209 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2792 -DE/DX = 0.0 ! ! A32 A(7,17,18) 113.5806 -DE/DX = 0.0 ! ! A33 A(7,17,19) 107.1053 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5957 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.0992 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7375 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7325 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4487 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5311 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0117 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9681 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8309 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -163.95 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.445 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7948 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 5.4243 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9293 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.449 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.536 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0174 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9676 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8312 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.9601 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4563 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7885 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.4203 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9241 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4877 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8016 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5397 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.171 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0019 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7192 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7234 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0023 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4852 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5367 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8046 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1734 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4047 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -58.5552 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 153.6293 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8654 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 177.1746 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 29.3592 -DE/DX = 0.0 ! ! D43 D(15,7,17,8) 175.4533 -DE/DX = 0.0 ! ! D44 D(15,7,17,18) 66.4933 -DE/DX = 0.0 ! ! D45 D(15,7,17,19) -81.3222 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.4083 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 58.5324 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -153.6408 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8552 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -177.2042 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -29.3773 -DE/DX = 0.0 ! ! D52 D(16,8,17,7) -175.4622 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -66.5215 -DE/DX = 0.0 ! ! D54 D(16,8,17,19) 81.3053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650789 0.109810 -0.417147 2 6 0 -1.637140 -1.349262 -0.462258 3 6 0 -2.811221 -2.059449 0.028542 4 6 0 -3.898775 -1.393854 0.486824 5 6 0 -3.912312 0.053371 0.531595 6 6 0 -2.837671 0.766231 0.115923 7 6 0 -0.496353 0.812029 -0.667848 8 6 0 -0.469948 -2.012882 -0.755299 9 1 0 -2.783329 -3.148490 -0.004253 10 1 0 -4.785785 -1.921065 0.836603 11 1 0 -4.808804 0.541284 0.912814 12 1 0 -2.830143 1.855547 0.150564 13 1 0 0.246797 0.520729 -1.404066 14 1 0 0.267060 -1.662694 -1.471785 15 1 0 -0.404851 1.857357 -0.395843 16 1 0 -0.358681 -3.071150 -0.548531 17 16 0 0.753181 -0.633675 0.730939 18 8 0 0.278057 -0.679393 2.072480 19 8 0 2.100399 -0.606811 0.265176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500185 1.457298 0.000000 4 C 2.851598 2.453108 1.354922 0.000000 5 C 2.453117 2.851584 2.435051 1.447980 0.000000 6 C 1.457307 2.500176 2.827154 2.435051 1.354918 7 C 1.374294 2.452517 3.753526 4.216119 3.699054 8 C 2.452458 1.374264 2.469441 3.699044 4.216084 9 H 3.474140 2.181912 1.089892 2.136382 3.437099 10 H 3.940120 3.453689 2.137994 1.089534 2.180455 11 H 3.453697 3.940107 3.396482 2.180454 1.089534 12 H 2.181919 3.474134 3.916942 3.437099 2.136378 13 H 2.178002 2.816574 4.249842 4.942354 4.611224 14 H 2.816411 2.177926 3.447348 4.611140 4.942222 15 H 2.146331 3.435892 4.616502 4.853553 4.051763 16 H 3.435885 2.146345 2.715051 4.051858 4.853616 17 S 2.765853 2.765758 3.902711 4.719975 4.720020 18 O 3.246773 3.246784 3.952958 4.524454 4.524429 19 O 3.879500 3.879380 5.127394 6.054639 6.054710 6 7 8 9 10 6 C 0.000000 7 C 2.469447 0.000000 8 C 3.753480 2.826387 0.000000 9 H 3.916942 4.621291 2.684290 0.000000 10 H 3.396481 5.303999 4.600982 2.494683 0.000000 11 H 2.137989 4.600981 5.303964 4.307899 2.463636 12 H 1.089892 2.684270 4.621239 5.006650 4.307898 13 H 3.447402 1.085884 2.711790 4.960273 6.025764 14 H 4.249688 2.711709 1.085893 3.696771 5.561174 15 H 2.714972 1.084007 3.887441 5.555988 5.915064 16 H 4.616534 3.887450 1.084004 2.486190 4.779178 17 S 3.902846 2.368121 2.367944 4.401330 5.687590 18 O 3.952936 3.214568 3.214661 4.447623 5.358324 19 O 5.127579 3.102702 3.102433 5.512126 7.033728 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 H 5.561245 3.696778 0.000000 14 H 6.025631 4.960111 2.184567 0.000000 15 H 4.779061 2.486082 1.796590 3.741641 0.000000 16 H 5.915133 5.556005 3.741675 1.796579 4.931087 17 S 5.687643 4.401508 2.479379 2.479352 2.969161 18 O 5.358267 4.447537 3.677995 3.678154 3.604731 19 O 7.033821 5.512403 2.737436 2.737344 3.575661 16 17 18 19 16 H 0.000000 17 S 2.968933 0.000000 18 O 3.604946 1.423927 0.000000 19 O 3.575215 1.425712 2.567596 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 -0.656074 0.729919 -0.645341 2 6 0 -0.656007 -0.729914 -0.645286 3 6 0 -1.801551 -1.413617 -0.058775 4 6 0 -2.852755 -0.724068 0.446504 5 6 0 -2.852818 0.723912 0.446475 6 6 0 -1.801697 1.413537 -0.058862 7 6 0 0.485124 1.413271 -0.990858 8 6 0 0.485227 -1.413116 -0.990861 9 1 0 -1.783777 -2.503364 -0.058985 10 1 0 -3.719477 -1.231927 0.868352 11 1 0 -3.719570 1.231709 0.868339 12 1 0 -1.784004 2.503286 -0.059070 13 1 0 1.177642 1.092427 -1.763271 14 1 0 1.177568 -1.092139 -1.763391 15 1 0 0.601437 2.465618 -0.758249 16 1 0 0.601711 -2.465469 -0.758377 17 16 0 1.810736 -0.000025 0.370519 18 8 0 1.421841 0.000213 1.740310 19 8 0 3.125658 -0.000124 -0.180513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052247 0.7011340 0.6546574 ********************************************************************** 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 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 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 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125507 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172178 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 4.412638 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412606 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844516 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 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 0.824294 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834118 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834119 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659642 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643892 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 6.672867 Mulliken charges: 1 1 C 0.051230 2 C 0.051176 3 C -0.172163 4 C -0.125517 5 C -0.125507 6 C -0.172178 7 C -0.412638 8 C -0.412606 9 H 0.155484 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175706 14 H 0.175710 15 H 0.165882 16 H 0.165881 17 S 1.340358 18 O -0.643892 19 O -0.672867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051230 2 C 0.051176 3 C -0.016679 4 C 0.024710 5 C 0.024720 6 C -0.016691 7 C -0.071050 8 C -0.071015 17 S 1.340358 18 O -0.643892 19 O -0.672867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= -0.0005 Z= -1.9525 Tot= 3.7676 N-N= 3.377125417945D+02 E-N=-6.035239526992D+02 KE=-3.434128280161D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|CYP15|23-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.6507887687,0.1098095099,-0.4 171474788|C,-1.6371397794,-1.3492624099,-0.4622583522|C,-2.8112212064, -2.0594489637,0.0285415468|C,-3.8987753845,-1.3938535072,0.4868239125| C,-3.9123116421,0.0533713052,0.5315945136|C,-2.8376714447,0.7662309715 ,0.1159231205|C,-0.4963527242,0.8120287085,-0.6678479202|C,-0.46994777 07,-2.0128819822,-0.7552994601|H,-2.7833292386,-3.1484901933,-0.004252 8232|H,-4.7857851405,-1.9210649334,0.8366032018|H,-4.8088035552,0.5412 843367,0.9128142571|H,-2.8301429859,1.8555465636,0.1505636006|H,0.2467 966107,0.5207290058,-1.4040663183|H,0.2670602685,-1.662693853,-1.47178 50777|H,-0.4048514788,1.857357117,-0.395843157|H,-0.3586811804,-3.0711 496034,-0.5485313377|S,0.7531810831,-0.6336751171,0.7309388122|O,0.278 0565876,-0.6793927672,2.072480436|O,2.1003991602,-0.6068109677,0.26517 5524||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.761e-009| RMSF=7.055e-006|Dipole=-1.2163051,0.014712,-0.8471242|PG=C01 [X(C8H8O2 S1)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:45:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6507887687,0.1098095099,-0.4171474788 C,0,-1.6371397794,-1.3492624099,-0.4622583522 C,0,-2.8112212064,-2.0594489637,0.0285415468 C,0,-3.8987753845,-1.3938535072,0.4868239125 C,0,-3.9123116421,0.0533713052,0.5315945136 C,0,-2.8376714447,0.7662309715,0.1159231205 C,0,-0.4963527242,0.8120287085,-0.6678479202 C,0,-0.4699477707,-2.0128819822,-0.7552994601 H,0,-2.7833292386,-3.1484901933,-0.0042528232 H,0,-4.7857851405,-1.9210649334,0.8366032018 H,0,-4.8088035552,0.5412843367,0.9128142571 H,0,-2.8301429859,1.8555465636,0.1505636006 H,0,0.2467966107,0.5207290058,-1.4040663183 H,0,0.2670602685,-1.662693853,-1.4717850777 H,0,-0.4048514788,1.857357117,-0.395843157 H,0,-0.3586811804,-3.0711496034,-0.5485313377 S,0,0.7531810831,-0.6336751171,0.7309388122 O,0,0.2780565876,-0.6793927672,2.072480436 O,0,2.1003991602,-0.6068109677,0.265175524 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.3681 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3679 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9771 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8156 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3801 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9783 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8129 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3825 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1421 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4382 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5938 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6243 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7813 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7811 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6242 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4125 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.142 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4381 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1592 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 121.1893 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3492 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 111.7801 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 82.8535 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 113.3252 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1535 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 121.1936 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 91.3528 calculate D2E/DX2 analytically ! ! A28 A(14,8,16) 111.7787 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 82.8607 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 113.3209 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.2792 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 113.5806 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 107.1053 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 113.5957 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 107.0992 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5863 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7375 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7325 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0055 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4487 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5311 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0117 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9681 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8309 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -163.95 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.445 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7948 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 5.4243 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.9293 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.449 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.536 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0174 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9676 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8312 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 163.9601 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.4563 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7885 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -5.4203 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.9241 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4877 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8016 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5397 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.171 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0019 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7192 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7234 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0023 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4852 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5367 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8046 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1734 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.4047 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -58.5552 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 153.6293 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -73.8654 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 177.1746 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 29.3592 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,8) 175.4533 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,18) 66.4933 calculate D2E/DX2 analytically ! ! D45 D(15,7,17,19) -81.3222 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.4083 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 58.5324 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -153.6408 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 73.8552 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -177.2042 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -29.3773 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) -175.4622 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -66.5215 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) 81.3053 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650789 0.109810 -0.417147 2 6 0 -1.637140 -1.349262 -0.462258 3 6 0 -2.811221 -2.059449 0.028542 4 6 0 -3.898775 -1.393854 0.486824 5 6 0 -3.912312 0.053371 0.531595 6 6 0 -2.837671 0.766231 0.115923 7 6 0 -0.496353 0.812029 -0.667848 8 6 0 -0.469948 -2.012882 -0.755299 9 1 0 -2.783329 -3.148490 -0.004253 10 1 0 -4.785785 -1.921065 0.836603 11 1 0 -4.808804 0.541284 0.912814 12 1 0 -2.830143 1.855547 0.150564 13 1 0 0.246797 0.520729 -1.404066 14 1 0 0.267060 -1.662694 -1.471785 15 1 0 -0.404851 1.857357 -0.395843 16 1 0 -0.358681 -3.071150 -0.548531 17 16 0 0.753181 -0.633675 0.730939 18 8 0 0.278057 -0.679393 2.072480 19 8 0 2.100399 -0.606811 0.265176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500185 1.457298 0.000000 4 C 2.851598 2.453108 1.354922 0.000000 5 C 2.453117 2.851584 2.435051 1.447980 0.000000 6 C 1.457307 2.500176 2.827154 2.435051 1.354918 7 C 1.374294 2.452517 3.753526 4.216119 3.699054 8 C 2.452458 1.374264 2.469441 3.699044 4.216084 9 H 3.474140 2.181912 1.089892 2.136382 3.437099 10 H 3.940120 3.453689 2.137994 1.089534 2.180455 11 H 3.453697 3.940107 3.396482 2.180454 1.089534 12 H 2.181919 3.474134 3.916942 3.437099 2.136378 13 H 2.178002 2.816574 4.249842 4.942354 4.611224 14 H 2.816411 2.177926 3.447348 4.611140 4.942222 15 H 2.146331 3.435892 4.616502 4.853553 4.051763 16 H 3.435885 2.146345 2.715051 4.051858 4.853616 17 S 2.765853 2.765758 3.902711 4.719975 4.720020 18 O 3.246773 3.246784 3.952958 4.524454 4.524429 19 O 3.879500 3.879380 5.127394 6.054639 6.054710 6 7 8 9 10 6 C 0.000000 7 C 2.469447 0.000000 8 C 3.753480 2.826387 0.000000 9 H 3.916942 4.621291 2.684290 0.000000 10 H 3.396481 5.303999 4.600982 2.494683 0.000000 11 H 2.137989 4.600981 5.303964 4.307899 2.463636 12 H 1.089892 2.684270 4.621239 5.006650 4.307898 13 H 3.447402 1.085884 2.711790 4.960273 6.025764 14 H 4.249688 2.711709 1.085893 3.696771 5.561174 15 H 2.714972 1.084007 3.887441 5.555988 5.915064 16 H 4.616534 3.887450 1.084004 2.486190 4.779178 17 S 3.902846 2.368121 2.367944 4.401330 5.687590 18 O 3.952936 3.214568 3.214661 4.447623 5.358324 19 O 5.127579 3.102702 3.102433 5.512126 7.033728 11 12 13 14 15 11 H 0.000000 12 H 2.494676 0.000000 13 H 5.561245 3.696778 0.000000 14 H 6.025631 4.960111 2.184567 0.000000 15 H 4.779061 2.486082 1.796590 3.741641 0.000000 16 H 5.915133 5.556005 3.741675 1.796579 4.931087 17 S 5.687643 4.401508 2.479379 2.479352 2.969161 18 O 5.358267 4.447537 3.677995 3.678154 3.604731 19 O 7.033821 5.512403 2.737436 2.737344 3.575661 16 17 18 19 16 H 0.000000 17 S 2.968933 0.000000 18 O 3.604946 1.423927 0.000000 19 O 3.575215 1.425712 2.567596 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 -0.656074 0.729919 -0.645341 2 6 0 -0.656007 -0.729914 -0.645286 3 6 0 -1.801551 -1.413617 -0.058775 4 6 0 -2.852755 -0.724068 0.446504 5 6 0 -2.852818 0.723912 0.446475 6 6 0 -1.801697 1.413537 -0.058862 7 6 0 0.485124 1.413271 -0.990858 8 6 0 0.485227 -1.413116 -0.990861 9 1 0 -1.783777 -2.503364 -0.058985 10 1 0 -3.719477 -1.231927 0.868352 11 1 0 -3.719570 1.231709 0.868339 12 1 0 -1.784004 2.503286 -0.059070 13 1 0 1.177642 1.092427 -1.763271 14 1 0 1.177568 -1.092139 -1.763391 15 1 0 0.601437 2.465618 -0.758249 16 1 0 0.601711 -2.465469 -0.758377 17 16 0 1.810736 -0.000025 0.370519 18 8 0 1.421841 0.000213 1.740310 19 8 0 3.125658 -0.000124 -0.180513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052247 0.7011340 0.6546574 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 337.7125417945 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: "H:\Transition structures\Exercise_3_cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174211569E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=5.77D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.01D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.78D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.82D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.07D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 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 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125507 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172178 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 4.412638 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412606 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844516 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 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 0.824294 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834118 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834119 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659642 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643892 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 6.672867 Mulliken charges: 1 1 C 0.051230 2 C 0.051176 3 C -0.172163 4 C -0.125517 5 C -0.125507 6 C -0.172178 7 C -0.412638 8 C -0.412606 9 H 0.155484 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175706 14 H 0.175710 15 H 0.165882 16 H 0.165881 17 S 1.340358 18 O -0.643892 19 O -0.672867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051230 2 C 0.051176 3 C -0.016679 4 C 0.024710 5 C 0.024720 6 C -0.016691 7 C -0.071050 8 C -0.071015 17 S 1.340358 18 O -0.643892 19 O -0.672867 APT charges: 1 1 C -0.081901 2 C -0.082067 3 C -0.166454 4 C -0.161587 5 C -0.161532 6 C -0.166490 7 C -0.264756 8 C -0.264640 9 H 0.179003 10 H 0.190465 11 H 0.190461 12 H 0.179007 13 H 0.123279 14 H 0.123271 15 H 0.220274 16 H 0.220277 17 S 1.671508 18 O -0.792392 19 O -0.955791 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081901 2 C -0.082067 3 C 0.012549 4 C 0.028878 5 C 0.028929 6 C 0.012517 7 C 0.078798 8 C 0.078908 17 S 1.671508 18 O -0.792392 19 O -0.955791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= -0.0005 Z= -1.9525 Tot= 3.7676 N-N= 3.377125417945D+02 E-N=-6.035239527259D+02 KE=-3.434128280117D+01 Exact polarizability: 160.775 -0.005 107.373 -19.759 -0.001 61.765 Approx polarizability: 131.061 -0.002 83.333 -27.283 0.002 56.610 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 --- -486.5817 -2.1698 -1.4955 -0.1424 -0.0181 0.8077 Low frequencies --- 1.8112 73.6366 77.7153 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2150931 77.6951797 29.4595296 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 -- -486.5817 73.6366 77.7153 Red. masses -- 5.9713 7.6317 6.2052 Frc consts -- 0.8330 0.0244 0.0221 IR Inten -- 10.1974 3.4698 1.5985 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 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 19 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 4 5 6 A A A Frequencies -- 97.9750 149.9277 165.3456 Red. masses -- 6.5280 10.1536 4.0968 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4856 4.9890 16.5094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 0.05 0.10 0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 0.15 0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 0.08 -0.08 0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 -0.08 -0.08 -0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 -0.15 0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 -0.09 0.18 0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 0.09 0.18 -0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 0.28 0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 0.16 -0.14 0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 -0.16 -0.14 -0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 -0.28 0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 -0.01 0.22 0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 0.01 0.22 -0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 1 -0.17 0.18 0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 16 1 0.17 0.18 -0.07 0.06 0.00 -0.03 0.14 0.08 0.40 17 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 18 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6300 241.4174 287.6642 Red. masses -- 5.2900 13.2140 3.8463 Frc consts -- 0.1615 0.4538 0.1875 IR Inten -- 5.2527 83.8032 24.9378 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 -0.04 0.11 -0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 0.04 0.11 0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 0.06 0.04 -0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 -0.06 0.04 0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 0.15 0.15 0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 0.09 0.04 -0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 0.04 0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 15 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 16 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.2138 410.2161 442.5212 Red. masses -- 3.6327 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4806 0.5063 0.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 16 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 17 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2638 486.3332 558.3667 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0998 0.3611 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 -0.01 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 -0.01 0.01 -0.05 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 1 -0.05 -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 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2398 729.4195 741.3065 Red. masses -- 3.1355 1.1332 1.0747 Frc consts -- 0.9267 0.3552 0.3480 IR Inten -- 0.0285 3.3455 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 -0.27 -0.15 -0.31 0.28 0.17 0.34 15 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 16 1 -0.02 0.06 0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0168 820.6298 859.5441 Red. masses -- 1.2593 5.6162 2.7381 Frc consts -- 0.4904 2.2284 1.1919 IR Inten -- 73.9774 2.3847 6.3418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 15 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 16 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3118 944.5353 955.8844 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1299 5.6585 7.1876 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 0.12 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 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6717 976.2036 985.6491 Red. masses -- 1.6690 2.9050 1.6946 Frc consts -- 0.9000 1.6311 0.9700 IR Inten -- 21.3312 194.9077 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 0.02 -0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 0.02 0.01 0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 0.05 -0.05 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 0.19 0.01 0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 0.19 -0.01 0.30 0.15 0.01 0.33 13 1 -0.04 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 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1432 1049.1286 1103.5251 Red. masses -- 1.7307 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3513 2.1904 3.3064 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 0.01 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.00 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 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0154 1193.3626 1223.2101 Red. masses -- 1.3487 1.0583 17.7460 Frc consts -- 1.0786 0.8880 15.6442 IR Inten -- 11.2434 1.5604 220.8494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 16 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8184 1304.7091 1314.1241 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0137 13.4121 56.0196 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 -- 1354.7754 1381.9553 1449.3545 Red. masses -- 2.0055 1.9511 6.6485 Frc consts -- 2.1687 2.1954 8.2286 IR Inten -- 0.1102 1.9041 28.9036 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 -- 1532.4388 1640.6366 1651.9824 Red. masses -- 7.0157 9.5786 9.8628 Frc consts -- 9.7071 15.1906 15.8584 IR Inten -- 73.3545 3.5653 2.3299 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 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.07 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 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.09 -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 -0.31 -0.19 0.11 0.13 0.07 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2481 2698.7291 2702.1313 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8919 4.6943 4.7117 IR Inten -- 0.4877 17.2350 90.0516 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 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.02 -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 0.02 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 -0.42 -0.38 0.14 0.42 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 -- 2744.0326 2748.4166 2753.7073 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4880 53.1439 58.9880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0144 2761.6534 2770.5878 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0381 249.3788 21.1564 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 0.22 0.05 0.06 0.52 0.12 16 1 -0.07 0.55 -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 -- 900.019452574.031882756.77209 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 -0.00001 Z 0.02126 0.00001 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): 2.00522 0.70113 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.8 (Joules/Mol) 82.55396 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.81 140.96 215.71 237.90 (Kelvin) 327.51 347.35 413.88 526.90 590.21 636.69 646.39 699.72 803.36 1019.00 1049.47 1066.57 1169.75 1180.70 1236.69 1286.71 1358.97 1375.30 1376.44 1404.54 1418.13 1474.95 1509.46 1587.72 1676.20 1716.98 1759.92 1825.54 1877.18 1890.73 1949.22 1988.32 2085.30 2204.83 2360.51 2376.83 2488.00 3882.86 3887.76 3948.05 3954.35 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188629D-43 -43.724393 -100.679135 Total V=0 0.613779D+17 16.788012 38.655826 Vib (Bot) 0.243564D-57 -57.613386 -132.659725 Vib (Bot) 1 0.279940D+01 0.447066 1.029406 Vib (Bot) 2 0.265090D+01 0.423393 0.974899 Vib (Bot) 3 0.209551D+01 0.321289 0.739796 Vib (Bot) 4 0.135247D+01 0.131129 0.301935 Vib (Bot) 5 0.122064D+01 0.086589 0.199379 Vib (Bot) 6 0.866150D+00 -0.062407 -0.143697 Vib (Bot) 7 0.811681D+00 -0.090615 -0.208648 Vib (Bot) 8 0.665624D+00 -0.176771 -0.407031 Vib (Bot) 9 0.498419D+00 -0.302405 -0.696314 Vib (Bot) 10 0.431221D+00 -0.365301 -0.841136 Vib (Bot) 11 0.389866D+00 -0.409085 -0.941953 Vib (Bot) 12 0.381935D+00 -0.418010 -0.962504 Vib (Bot) 13 0.342020D+00 -0.465948 -1.072886 Vib (Bot) 14 0.278795D+00 -0.554716 -1.277280 Vib (V=0) 0.792534D+03 2.899018 6.675236 Vib (V=0) 1 0.334371D+01 0.524228 1.207080 Vib (V=0) 2 0.319764D+01 0.504830 1.162413 Vib (V=0) 3 0.265433D+01 0.423956 0.976194 Vib (V=0) 4 0.194194D+01 0.288235 0.663686 Vib (V=0) 5 0.181908D+01 0.259852 0.598331 Vib (V=0) 6 0.150011D+01 0.176122 0.405537 Vib (V=0) 7 0.145332D+01 0.162362 0.373853 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120599D+01 0.081344 0.187301 Vib (V=0) 10 0.116027D+01 0.064558 0.148649 Vib (V=0) 11 0.113403D+01 0.054625 0.125778 Vib (V=0) 12 0.112919D+01 0.052765 0.121497 Vib (V=0) 13 0.110579D+01 0.043671 0.100557 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 0.904648D+06 5.956480 13.715301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017756 0.000020529 -0.000000066 2 6 -0.000010355 0.000001671 -0.000005688 3 6 -0.000017720 0.000002003 0.000005938 4 6 0.000010361 -0.000009583 -0.000005864 5 6 0.000006667 0.000007972 -0.000004645 6 6 -0.000008340 -0.000001886 0.000007510 7 6 -0.000018160 -0.000003446 0.000006519 8 6 0.000010491 -0.000018274 -0.000008005 9 1 -0.000000978 0.000000411 0.000002472 10 1 0.000001568 -0.000001263 0.000000193 11 1 0.000001104 0.000001301 -0.000000514 12 1 -0.000002016 -0.000000523 -0.000000303 13 1 -0.000003729 -0.000002739 0.000000645 14 1 0.000002056 0.000000702 0.000001232 15 1 0.000001547 0.000000787 -0.000004347 16 1 0.000000097 -0.000001929 0.000000141 17 16 0.000006790 0.000007978 0.000000151 18 8 -0.000000810 -0.000003539 0.000002193 19 8 0.000003669 -0.000000174 0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020529 RMS 0.000007055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017961 RMS 0.000003761 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 --- -0.04196 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03767 0.04069 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05698 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31692 0.35719 0.39206 0.42879 Eigenvalues --- 0.49760 0.52289 0.57017 0.60774 0.63729 Eigenvalues --- 0.70467 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D12 1 -0.56793 -0.56792 -0.24227 0.24227 0.19987 D22 A31 A29 A23 R3 1 -0.19987 0.12036 0.10380 0.10380 0.09788 Angle between quadratic step and forces= 76.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008728 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00001 0.00000 0.00002 0.00002 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59704 -0.00002 0.00000 -0.00001 -0.00001 2.59703 R4 2.75389 0.00001 0.00000 0.00001 0.00001 2.75391 R5 2.59698 0.00002 0.00000 0.00005 0.00005 2.59703 R6 2.56043 -0.00001 0.00000 -0.00002 -0.00002 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 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 2.56042 -0.00001 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 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R14 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47510 0.00001 0.00000 -0.00026 -0.00026 4.47484 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47477 0.00001 0.00000 0.00007 0.00007 4.47484 R19 2.69083 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A3 2.11848 0.00000 0.00000 0.00003 0.00003 2.11851 A4 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09113 0.00000 0.00000 0.00002 0.00002 2.09115 A6 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16699 0.00000 0.00000 -0.00009 -0.00009 2.16689 A20 2.11515 0.00000 0.00000 0.00005 0.00005 2.11521 A21 1.59434 0.00000 0.00000 0.00006 0.00006 1.59440 A22 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.44607 0.00000 0.00000 0.00008 0.00008 1.44614 A24 1.97790 0.00000 0.00000 -0.00001 -0.00001 1.97789 A25 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A26 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A27 1.59441 0.00000 0.00000 0.00000 0.00000 1.59440 A28 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.44619 0.00000 0.00000 -0.00005 -0.00005 1.44614 A30 1.97782 0.00000 0.00000 0.00006 0.00006 1.97789 A31 1.27896 0.00000 0.00000 0.00003 0.00003 1.27900 A32 1.98235 0.00000 0.00000 0.00006 0.00006 1.98242 A33 1.86934 0.00000 0.00000 0.00006 0.00006 1.86940 A34 1.98262 0.00000 0.00000 -0.00020 -0.00020 1.98242 A35 1.86923 0.00000 0.00000 0.00017 0.00017 1.86940 A36 2.24426 0.00000 0.00000 -0.00007 -0.00007 2.24419 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.96248 0.00000 0.00000 0.00004 0.00004 -2.96244 D3 2.96239 0.00000 0.00000 0.00005 0.00005 2.96244 D4 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D5 -0.02528 0.00000 0.00000 -0.00006 -0.00006 -0.02534 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98472 0.00000 0.00000 -0.00011 -0.00011 -2.98483 D8 0.17398 0.00000 0.00000 -0.00006 -0.00006 0.17392 D9 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D10 -2.86147 0.00000 0.00000 -0.00010 -0.00010 -2.86157 D11 -0.79316 0.00000 0.00000 -0.00006 -0.00006 -0.79322 D12 -2.68423 0.00000 0.00000 0.00014 0.00014 -2.68408 D13 0.09467 0.00000 0.00000 -0.00004 -0.00004 0.09463 D14 2.16297 0.00000 0.00000 0.00000 0.00000 2.16298 D15 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D16 -3.13350 0.00000 0.00000 0.00009 0.00009 -3.13341 D17 2.98482 0.00000 0.00000 0.00001 0.00001 2.98483 D18 -0.17397 0.00000 0.00000 0.00005 0.00005 -0.17392 D19 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D20 2.86164 0.00000 0.00000 -0.00007 -0.00007 2.86157 D21 0.79336 0.00000 0.00000 -0.00014 -0.00014 0.79322 D22 2.68412 0.00000 0.00000 -0.00003 -0.00003 2.68408 D23 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D24 -2.16288 0.00000 0.00000 -0.00009 -0.00009 -2.16298 D25 -0.02597 0.00000 0.00000 -0.00004 -0.00004 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13356 0.00000 0.00000 -0.00007 -0.00007 3.13348 D28 -0.00298 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D29 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13676 0.00000 0.00000 -0.00007 -0.00007 3.13670 D32 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D33 0.02592 0.00000 0.00000 0.00008 0.00008 0.02600 D34 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13348 D35 -3.12073 0.00000 0.00000 0.00005 0.00005 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D38 -1.02198 0.00000 0.00000 0.00023 0.00023 -1.02176 D39 2.68134 0.00000 0.00000 0.00018 0.00018 2.68151 D40 -1.28919 0.00000 0.00000 0.00011 0.00011 -1.28909 D41 3.09228 0.00000 0.00000 0.00033 0.00033 3.09261 D42 0.51241 0.00000 0.00000 0.00028 0.00028 0.51270 D43 3.06224 0.00000 0.00000 0.00009 0.00009 3.06233 D44 1.16053 0.00000 0.00000 0.00032 0.00032 1.16084 D45 -1.41934 0.00000 0.00000 0.00027 0.00027 -1.41907 D46 -0.87979 0.00000 0.00000 0.00006 0.00006 -0.87973 D47 1.02158 0.00000 0.00000 0.00017 0.00017 1.02176 D48 -2.68154 0.00000 0.00000 0.00002 0.00002 -2.68151 D49 1.28902 0.00000 0.00000 0.00007 0.00007 1.28909 D50 -3.09280 0.00000 0.00000 0.00018 0.00018 -3.09261 D51 -0.51273 0.00000 0.00000 0.00003 0.00003 -0.51270 D52 -3.06239 0.00000 0.00000 0.00006 0.00006 -3.06233 D53 -1.16102 0.00000 0.00000 0.00018 0.00018 -1.16084 D54 1.41904 0.00000 0.00000 0.00003 0.00003 1.41907 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-4.362679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3681 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3679 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8156 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3801 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9783 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8129 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3825 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1421 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5938 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6243 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7811 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6242 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4125 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.142 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4381 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1592 -DE/DX = 0.0 ! ! A20 A(1,7,15) 121.1893 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3492 -DE/DX = 0.0 ! ! A22 A(13,7,15) 111.7801 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8535 -DE/DX = 0.0 ! ! A24 A(15,7,17) 113.3252 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1535 -DE/DX = 0.0 ! ! A26 A(2,8,16) 121.1936 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3528 -DE/DX = 0.0 ! ! A28 A(14,8,16) 111.7787 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8607 -DE/DX = 0.0 ! ! A30 A(16,8,17) 113.3209 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2792 -DE/DX = 0.0 ! ! A32 A(7,17,18) 113.5806 -DE/DX = 0.0 ! ! A33 A(7,17,19) 107.1053 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5957 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.0992 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7375 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7325 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4487 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5311 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0117 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9681 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8309 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -163.95 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.445 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7948 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 5.4243 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9293 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.449 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.536 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0174 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9676 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8312 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.9601 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4563 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7885 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.4203 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9241 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4877 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8016 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5397 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.171 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0019 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7192 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7234 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0023 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4852 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5367 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8046 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1734 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4047 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -58.5552 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 153.6293 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8654 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 177.1746 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 29.3592 -DE/DX = 0.0 ! ! D43 D(15,7,17,8) 175.4533 -DE/DX = 0.0 ! ! D44 D(15,7,17,18) 66.4933 -DE/DX = 0.0 ! ! D45 D(15,7,17,19) -81.3222 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.4083 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 58.5324 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -153.6408 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8552 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -177.2042 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -29.3773 -DE/DX = 0.0 ! ! D52 D(16,8,17,7) -175.4622 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -66.5215 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:46:00 2018.