Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8304. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Extension_exo_product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -2.46006 0.30351 0. C -3.33057 2.71165 0. C -1.96157 1.03542 -1.24306 H -0.84185 1.02845 -1.25645 C -2.47993 2.46743 -1.24345 H -1.62417 3.18955 -1.25811 H -3.71166 3.7659 0.00003 H -2.07214 -0.74825 -0.00419 C -4.50403 1.73576 0.00078 C -3.9863 0.30351 0. C -5.81138 2.0927 0.002 H -6.57454 1.3427 0.00249 H -6.08137 3.12808 0.00248 C -4.76323 -0.80686 -0.00061 H -5.82955 -0.71819 -0.0011 H -4.30878 -1.77556 -0.00059 O -2.47864 2.4679 1.24265 S -1.96145 1.03546 1.24298 O -2.51305 0.24414 2.60622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5262 estimate D2E/DX2 ! ! R2 R(1,8) 1.121 estimate D2E/DX2 ! ! R3 R(1,10) 1.5262 estimate D2E/DX2 ! ! R4 R(1,18) 1.5262 estimate D2E/DX2 ! ! R5 R(2,5) 1.5262 estimate D2E/DX2 ! ! R6 R(2,7) 1.121 estimate D2E/DX2 ! ! R7 R(2,9) 1.5262 estimate D2E/DX2 ! ! R8 R(2,17) 1.5262 estimate D2E/DX2 ! ! R9 R(3,4) 1.1198 estimate D2E/DX2 ! ! R10 R(3,5) 1.5229 estimate D2E/DX2 ! ! R11 R(5,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.5229 estimate D2E/DX2 ! ! R13 R(9,11) 1.3552 estimate D2E/DX2 ! ! R14 R(10,14) 1.3552 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,13) 1.07 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.523 estimate D2E/DX2 ! ! R20 R(18,19) 1.67 estimate D2E/DX2 ! ! A1 A(3,1,8) 109.5028 estimate D2E/DX2 ! ! A2 A(3,1,10) 109.0637 estimate D2E/DX2 ! ! A3 A(3,1,18) 109.0639 estimate D2E/DX2 ! ! A4 A(8,1,10) 110.2452 estimate D2E/DX2 ! ! A5 A(8,1,18) 109.8733 estimate D2E/DX2 ! ! A6 A(10,1,18) 109.0686 estimate D2E/DX2 ! ! A7 A(5,2,7) 109.8752 estimate D2E/DX2 ! ! A8 A(5,2,9) 109.0642 estimate D2E/DX2 ! ! A9 A(5,2,17) 109.0672 estimate D2E/DX2 ! ! A10 A(7,2,9) 109.8742 estimate D2E/DX2 ! ! A11 A(7,2,17) 109.8724 estimate D2E/DX2 ! ! A12 A(9,2,17) 109.0651 estimate D2E/DX2 ! ! A13 A(1,3,4) 109.4716 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.8738 estimate D2E/DX2 ! ! A15 A(4,3,5) 110.2543 estimate D2E/DX2 ! ! A16 A(2,5,3) 109.8742 estimate D2E/DX2 ! ! A17 A(2,5,6) 109.4759 estimate D2E/DX2 ! ! A18 A(3,5,6) 110.2576 estimate D2E/DX2 ! ! A19 A(2,9,10) 109.8736 estimate D2E/DX2 ! ! A20 A(2,9,11) 124.9809 estimate D2E/DX2 ! ! A21 A(10,9,11) 125.1455 estimate D2E/DX2 ! ! A22 A(1,10,9) 109.8743 estimate D2E/DX2 ! ! A23 A(1,10,14) 124.9806 estimate D2E/DX2 ! ! A24 A(9,10,14) 125.1451 estimate D2E/DX2 ! ! A25 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A26 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A27 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A28 A(10,14,15) 120.2269 estimate D2E/DX2 ! ! A29 A(10,14,16) 119.8865 estimate D2E/DX2 ! ! A30 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A31 A(2,17,18) 109.8738 estimate D2E/DX2 ! ! A32 A(1,18,17) 109.8743 estimate D2E/DX2 ! ! A33 A(1,18,19) 109.2482 estimate D2E/DX2 ! ! A34 A(17,18,19) 109.4929 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -58.5886 estimate D2E/DX2 ! ! D2 D(8,1,3,5) -179.8034 estimate D2E/DX2 ! ! D3 D(10,1,3,4) -179.3055 estimate D2E/DX2 ! ! D4 D(10,1,3,5) 59.4798 estimate D2E/DX2 ! ! D5 D(18,1,3,4) 61.6732 estimate D2E/DX2 ! ! D6 D(18,1,3,5) -59.5415 estimate D2E/DX2 ! ! D7 D(3,1,10,9) -59.542 estimate D2E/DX2 ! ! D8 D(3,1,10,14) 120.4579 estimate D2E/DX2 ! ! D9 D(8,1,10,9) -179.803 estimate D2E/DX2 ! ! D10 D(8,1,10,14) 0.1969 estimate D2E/DX2 ! ! D11 D(18,1,10,9) 59.4764 estimate D2E/DX2 ! ! D12 D(18,1,10,14) -120.5237 estimate D2E/DX2 ! ! D13 D(3,1,18,17) 59.4841 estimate D2E/DX2 ! ! D14 D(3,1,18,19) 179.6203 estimate D2E/DX2 ! ! D15 D(8,1,18,17) 179.5177 estimate D2E/DX2 ! ! D16 D(8,1,18,19) -60.3461 estimate D2E/DX2 ! ! D17 D(10,1,18,17) -59.5342 estimate D2E/DX2 ! ! D18 D(10,1,18,19) 60.602 estimate D2E/DX2 ! ! D19 D(7,2,5,3) 179.9679 estimate D2E/DX2 ! ! D20 D(7,2,5,6) 58.7461 estimate D2E/DX2 ! ! D21 D(9,2,5,3) -59.5417 estimate D2E/DX2 ! ! D22 D(9,2,5,6) 179.2366 estimate D2E/DX2 ! ! D23 D(17,2,5,3) 59.4778 estimate D2E/DX2 ! ! D24 D(17,2,5,6) -61.744 estimate D2E/DX2 ! ! D25 D(5,2,9,10) 59.4794 estimate D2E/DX2 ! ! D26 D(5,2,9,11) -120.5212 estimate D2E/DX2 ! ! D27 D(7,2,9,10) 179.9705 estimate D2E/DX2 ! ! D28 D(7,2,9,11) -0.0301 estimate D2E/DX2 ! ! D29 D(17,2,9,10) -59.5413 estimate D2E/DX2 ! ! D30 D(17,2,9,11) 120.458 estimate D2E/DX2 ! ! D31 D(5,2,17,18) -59.5352 estimate D2E/DX2 ! ! D32 D(7,2,17,18) 179.973 estimate D2E/DX2 ! ! D33 D(9,2,17,18) 59.4837 estimate D2E/DX2 ! ! D34 D(1,3,5,2) 0.0517 estimate D2E/DX2 ! ! D35 D(1,3,5,6) 120.8031 estimate D2E/DX2 ! ! D36 D(4,3,5,2) -120.6921 estimate D2E/DX2 ! ! D37 D(4,3,5,6) 0.0593 estimate D2E/DX2 ! ! D38 D(2,9,10,1) 0.0524 estimate D2E/DX2 ! ! D39 D(2,9,10,14) -179.9475 estimate D2E/DX2 ! ! D40 D(11,9,10,1) -179.9469 estimate D2E/DX2 ! ! D41 D(11,9,10,14) 0.0531 estimate D2E/DX2 ! ! D42 D(2,9,11,12) -179.9996 estimate D2E/DX2 ! ! D43 D(2,9,11,13) 0.0004 estimate D2E/DX2 ! ! D44 D(10,9,11,12) -0.0004 estimate D2E/DX2 ! ! D45 D(10,9,11,13) 179.9996 estimate D2E/DX2 ! ! D46 D(1,10,14,15) -179.9664 estimate D2E/DX2 ! ! D47 D(1,10,14,16) 0.0336 estimate D2E/DX2 ! ! D48 D(9,10,14,15) 0.0335 estimate D2E/DX2 ! ! D49 D(9,10,14,16) -179.9665 estimate D2E/DX2 ! ! D50 D(2,17,18,1) 0.0447 estimate D2E/DX2 ! ! D51 D(2,17,18,19) -119.9428 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460064 0.303514 0.000000 2 6 0 -3.330570 2.711645 0.000000 3 6 0 -1.961567 1.035419 -1.243064 4 1 0 -0.841847 1.028449 -1.256450 5 6 0 -2.479931 2.467432 -1.243446 6 1 0 -1.624173 3.189545 -1.258114 7 1 0 -3.711658 3.765900 0.000032 8 1 0 -2.072144 -0.748251 -0.004189 9 6 0 -4.504035 1.735756 0.000781 10 6 0 -3.986297 0.303514 0.000000 11 6 0 -5.811382 2.092700 0.002002 12 1 0 -6.574536 1.342702 0.002488 13 1 0 -6.081373 3.128076 0.002482 14 6 0 -4.763232 -0.806864 -0.000607 15 1 0 -5.829551 -0.718191 -0.001100 16 1 0 -4.308782 -1.775562 -0.000593 17 8 0 -2.478639 2.467901 1.242648 18 16 0 -1.961448 1.035459 1.242975 19 8 0 -2.513054 0.244137 2.606221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.560640 0.000000 3 C 1.526235 2.495819 0.000000 4 H 2.173206 3.256618 1.119822 0.000000 5 C 2.495815 1.526232 1.522945 2.180404 0.000000 6 H 3.257413 2.173253 2.180440 2.298341 1.119814 7 H 3.681658 1.121018 3.473274 4.160313 2.179314 8 H 1.121030 3.681648 2.174515 2.497689 3.470254 9 C 2.495824 1.526231 2.915779 3.936056 2.486051 10 C 1.526233 2.495811 2.486046 3.462913 2.915105 11 C 3.799016 2.556859 4.181998 5.235705 3.576329 12 H 4.243677 3.520984 4.788037 5.877704 4.425286 13 H 4.592607 2.782147 4.785750 5.783250 3.867709 14 C 2.556858 3.799003 3.575896 4.508079 4.180804 15 H 3.520984 4.243664 4.424808 5.431744 4.786603 16 H 2.782143 4.592595 3.867140 4.632418 4.784598 17 O 2.495815 1.526228 2.915156 3.316112 2.486094 18 S 1.526220 2.495813 2.486039 2.738737 2.915761 19 O 2.607436 3.680940 3.968282 4.281157 4.445680 6 7 8 9 10 6 H 0.000000 7 H 2.504538 0.000000 8 H 4.156831 4.802664 0.000000 9 C 3.462936 2.179300 3.476264 0.000000 10 C 3.935944 3.473261 2.184081 1.522948 0.000000 11 C 4.508180 2.684855 4.696056 1.355200 2.555802 12 H 5.431946 3.750729 4.964238 2.107479 2.789068 13 H 4.632441 2.454053 5.576726 2.103938 3.516746 14 C 5.235102 4.692119 2.691729 2.555798 1.355200 15 H 5.876707 4.959087 3.757529 2.789059 2.107479 16 H 5.782800 5.573541 2.461287 3.516743 2.103938 17 O 2.739469 2.179273 3.473251 2.486061 2.915781 18 S 3.318025 3.473248 2.179287 2.915169 2.486110 19 O 4.939496 4.542212 2.827274 3.602395 2.994387 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 3.083196 2.810955 4.149851 0.000000 15 H 2.810951 2.191414 3.854504 1.070000 0.000000 16 H 4.149851 3.854506 5.214188 1.070000 1.852234 17 O 3.575913 4.424979 3.866980 4.182001 4.788184 18 S 4.180881 4.786835 4.784522 3.576401 4.425521 19 O 4.591090 4.947919 5.275364 3.600479 4.327048 16 17 18 19 16 H 0.000000 17 O 4.785609 0.000000 18 S 3.867593 1.522950 0.000000 19 O 3.754903 2.608763 1.670000 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 0.576230 0.427251 0.970571 2 6 0 -0.433708 -1.409318 -0.500454 3 6 0 0.488373 -0.877784 1.757055 4 1 0 1.511521 -1.175979 2.100929 5 6 0 -0.112995 -1.969891 0.882400 6 1 0 0.603514 -2.824575 0.781829 7 1 0 -0.875827 -2.213338 -1.144476 8 1 0 1.022792 1.225494 1.618722 9 6 0 -1.424965 -0.258075 -0.354073 10 6 0 -0.824602 0.833887 0.521458 11 6 0 -2.655692 -0.215824 -0.919840 12 1 0 -3.290253 0.631938 -0.766439 13 1 0 -2.994015 -1.033032 -1.522010 14 6 0 -1.440665 1.994397 0.853497 15 1 0 -2.427331 2.202116 0.495385 16 1 0 -0.938690 2.705401 1.475907 17 8 0 0.850696 -0.883575 -1.135490 18 16 0 1.451004 0.209189 -0.260920 19 8 0 1.541851 1.631962 -1.130612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3812481 1.1446296 0.9614715 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 353.1054451452 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) = 0.183220083358 A.U. after 22 cycles NFock= 21 Conv=0.58D-08 -V/T= 1.0053 ********************************************************************** 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 -- -1.24300 -1.07909 -1.04888 -1.01003 -0.96397 Alpha occ. eigenvalues -- -0.90350 -0.87048 -0.80069 -0.79033 -0.72148 Alpha occ. eigenvalues -- -0.66466 -0.64392 -0.61789 -0.60806 -0.56215 Alpha occ. eigenvalues -- -0.54533 -0.54040 -0.53752 -0.51322 -0.50177 Alpha occ. eigenvalues -- -0.48445 -0.46582 -0.44378 -0.43743 -0.38269 Alpha occ. eigenvalues -- -0.37619 -0.36752 -0.35793 -0.30410 Alpha virt. eigenvalues -- -0.06088 -0.01703 0.00686 0.02983 0.04052 Alpha virt. eigenvalues -- 0.05266 0.08221 0.09306 0.10228 0.10888 Alpha virt. eigenvalues -- 0.11319 0.11914 0.13280 0.15979 0.16521 Alpha virt. eigenvalues -- 0.17592 0.18177 0.18196 0.18321 0.20620 Alpha virt. eigenvalues -- 0.20934 0.21341 0.21526 0.22227 0.23152 Alpha virt. eigenvalues -- 0.23961 0.25297 0.25940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.551396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.911885 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.040106 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.841960 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.230358 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826371 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838361 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.756453 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.055925 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.908424 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283292 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836270 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840880 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.322721 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832706 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835083 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.506674 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812983 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.768151 Mulliken charges: 1 1 C -0.551396 2 C 0.088115 3 C -0.040106 4 H 0.158040 5 C -0.230358 6 H 0.173629 7 H 0.161639 8 H 0.243547 9 C -0.055925 10 C 0.091576 11 C -0.283292 12 H 0.163730 13 H 0.159120 14 C -0.322721 15 H 0.167294 16 H 0.164917 17 O -0.506674 18 S 1.187017 19 O -0.768151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.307849 2 C 0.249753 3 C 0.117933 5 C -0.056730 9 C -0.055925 10 C 0.091576 11 C 0.039558 14 C 0.009490 17 O -0.506674 18 S 1.187017 19 O -0.768151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5150 Y= -3.0332 Z= 4.3358 Tot= 5.5041 N-N= 3.531054451452D+02 E-N=-6.340128421729D+02 KE=-3.425908938183D+01 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 -0.081948229 -0.098990771 -0.181018960 2 6 -0.031299692 0.015379284 -0.023212992 3 6 -0.011808943 0.133382391 0.048407519 4 1 -0.015842959 -0.016136398 -0.033284682 5 6 0.077706134 -0.108640799 0.065563772 6 1 -0.022700675 0.000043765 -0.030662505 7 1 0.009250204 -0.003790899 0.011781429 8 1 0.000038184 -0.013884024 -0.004751415 9 6 -0.004596963 -0.019581078 0.006404201 10 6 -0.034285720 0.002528508 -0.006214412 11 6 0.042779690 -0.009487339 -0.000575765 12 1 -0.007975137 0.000862745 -0.000224587 13 1 -0.007868814 0.003224813 0.000561513 14 6 0.026774627 0.033753535 -0.001680020 15 1 -0.005179235 -0.005797529 0.000896653 16 1 -0.004334321 -0.007425868 0.000609007 17 8 -0.056097731 0.086072443 -0.049569252 18 16 0.099346297 -0.039846802 0.288329101 19 8 0.028043284 0.048334021 -0.091358604 ------------------------------------------------------------------- Cartesian Forces: Max 0.288329101 RMS 0.062375556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.193562682 RMS 0.028492736 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.00802 0.00983 0.01635 0.02185 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03047 Eigenvalues --- 0.03619 0.05394 0.05593 0.06350 0.07002 Eigenvalues --- 0.07643 0.08510 0.08919 0.10144 0.11202 Eigenvalues --- 0.11845 0.12945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17047 0.18804 0.21425 0.25000 Eigenvalues --- 0.25000 0.26768 0.27962 0.28307 0.28342 Eigenvalues --- 0.29256 0.29836 0.29847 0.31460 0.31461 Eigenvalues --- 0.31582 0.31583 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39757 0.53930 0.53930 0.60657 Eigenvalues --- 0.65467 RFO step: Lambda=-1.54107145D-01 EMin= 5.74558978D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.03093711 RMS(Int)= 0.00141244 Iteration 2 RMS(Cart)= 0.00142595 RMS(Int)= 0.00061036 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00061036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88417 -0.00094 0.00000 -0.00490 -0.00486 2.87930 R2 2.11844 0.01306 0.00000 0.01735 0.01735 2.13579 R3 2.88416 0.00341 0.00000 0.00620 0.00590 2.89006 R4 2.88414 0.19356 0.00000 0.15688 0.15745 3.04159 R5 2.88416 -0.00602 0.00000 -0.01713 -0.01707 2.86709 R6 2.11842 -0.00671 0.00000 -0.00892 -0.00892 2.10950 R7 2.88416 -0.00243 0.00000 -0.01070 -0.01103 2.87313 R8 2.88415 -0.01938 0.00000 -0.03334 -0.03342 2.85073 R9 2.11616 -0.01534 0.00000 -0.02033 -0.02033 2.09582 R10 2.87795 -0.09037 0.00000 -0.14187 -0.14173 2.73622 R11 2.11614 -0.01692 0.00000 -0.02242 -0.02242 2.09372 R12 2.87795 -0.02182 0.00000 -0.03843 -0.03934 2.83861 R13 2.56096 -0.02741 0.00000 -0.02462 -0.02462 2.53634 R14 2.56096 -0.02672 0.00000 -0.02400 -0.02400 2.53696 R15 2.02201 0.00508 0.00000 0.00601 0.00601 2.02802 R16 2.02201 0.00511 0.00000 0.00604 0.00604 2.02805 R17 2.02201 0.00468 0.00000 0.00554 0.00554 2.02754 R18 2.02201 0.00488 0.00000 0.00578 0.00578 2.02778 R19 2.87796 0.07868 0.00000 0.07199 0.07273 2.95069 R20 3.15584 -0.10674 0.00000 -0.12050 -0.12050 3.03534 A1 1.91118 0.01291 0.00000 0.01528 0.01522 1.92640 A2 1.90352 -0.01158 0.00000 -0.00907 -0.00853 1.89499 A3 1.90352 -0.01093 0.00000 -0.01993 -0.02029 1.88324 A4 1.92414 -0.00276 0.00000 -0.01287 -0.01327 1.91087 A5 1.91765 0.00205 0.00000 0.01645 0.01671 1.93436 A6 1.90361 0.01007 0.00000 0.00978 0.00980 1.91340 A7 1.91768 0.01800 0.00000 0.02691 0.02659 1.94427 A8 1.90353 -0.01902 0.00000 -0.00351 -0.00289 1.90064 A9 1.90358 -0.00038 0.00000 -0.01990 -0.02014 1.88344 A10 1.91767 0.00446 0.00000 0.00704 0.00652 1.92419 A11 1.91763 -0.02051 0.00000 -0.01719 -0.01659 1.90104 A12 1.90355 0.01743 0.00000 0.00640 0.00606 1.90960 A13 1.91064 0.01708 0.00000 0.04994 0.04824 1.95888 A14 1.91766 0.01389 0.00000 0.02121 0.02091 1.93857 A15 1.92430 0.00447 0.00000 0.02113 0.01862 1.94292 A16 1.91767 0.02795 0.00000 0.03650 0.03591 1.95357 A17 1.91071 0.01029 0.00000 0.04965 0.04792 1.95864 A18 1.92436 0.00360 0.00000 0.01567 0.01230 1.93665 A19 1.91766 0.01397 0.00000 0.01319 0.01272 1.93038 A20 2.18133 -0.00879 0.00000 -0.00939 -0.00921 2.17212 A21 2.18420 -0.00517 0.00000 -0.00380 -0.00361 2.18059 A22 1.91767 0.00161 0.00000 0.00418 0.00377 1.92144 A23 2.18132 -0.00296 0.00000 -0.00542 -0.00523 2.17610 A24 2.18419 0.00135 0.00000 0.00123 0.00142 2.18562 A25 2.09836 0.00378 0.00000 0.00750 0.00750 2.10585 A26 2.09241 0.00499 0.00000 0.00988 0.00988 2.10230 A27 2.09241 -0.00877 0.00000 -0.01738 -0.01738 2.07503 A28 2.09836 0.00360 0.00000 0.00713 0.00713 2.10548 A29 2.09241 0.00536 0.00000 0.01062 0.01062 2.10303 A30 2.09241 -0.00895 0.00000 -0.01775 -0.01776 2.07466 A31 1.91766 0.02967 0.00000 0.03801 0.03830 1.95596 A32 1.91767 -0.07286 0.00000 -0.07739 -0.07663 1.84104 A33 1.90674 0.00574 0.00000 -0.00871 -0.00917 1.89757 A34 1.91101 0.02448 0.00000 0.02116 0.01949 1.93050 D1 -1.02256 0.01197 0.00000 0.04267 0.04319 -0.97937 D2 -3.13816 -0.01323 0.00000 -0.02870 -0.02887 3.11615 D3 -3.12947 0.01458 0.00000 0.05467 0.05550 -3.07397 D4 1.03812 -0.01062 0.00000 -0.01670 -0.01656 1.02156 D5 1.07640 0.01562 0.00000 0.05985 0.06024 1.13664 D6 -1.03920 -0.00958 0.00000 -0.01152 -0.01182 -1.05102 D7 -1.03920 0.01928 0.00000 0.02945 0.02938 -1.00982 D8 2.10239 0.01139 0.00000 0.02032 0.02040 2.12279 D9 -3.13815 0.01236 0.00000 0.02426 0.02409 -3.11406 D10 0.00344 0.00447 0.00000 0.01513 0.01511 0.01855 D11 1.03806 0.00516 0.00000 0.00575 0.00558 1.04364 D12 -2.10353 -0.00273 0.00000 -0.00338 -0.00340 -2.10693 D13 1.03819 -0.00547 0.00000 -0.00495 -0.00525 1.03295 D14 3.13497 -0.01657 0.00000 -0.03187 -0.03108 3.10388 D15 3.13318 0.00484 0.00000 0.01146 0.01083 -3.13918 D16 -1.05324 -0.00625 0.00000 -0.01545 -0.01501 -1.06825 D17 -1.03907 0.00905 0.00000 0.01198 0.01123 -1.02784 D18 1.05770 -0.00204 0.00000 -0.01494 -0.01461 1.04310 D19 3.14103 0.01044 0.00000 0.00924 0.00939 -3.13276 D20 1.02531 -0.01825 0.00000 -0.06487 -0.06576 0.95955 D21 -1.03920 0.01511 0.00000 0.03222 0.03235 -1.00685 D22 3.12827 -0.01357 0.00000 -0.04189 -0.04280 3.08547 D23 1.03808 0.02481 0.00000 0.02622 0.02636 1.06444 D24 -1.07764 -0.00387 0.00000 -0.04789 -0.04879 -1.12643 D25 1.03811 -0.02259 0.00000 -0.04424 -0.04395 0.99416 D26 -2.10349 -0.01368 0.00000 -0.02946 -0.02925 -2.13275 D27 3.14108 -0.00960 0.00000 -0.00907 -0.00885 3.13222 D28 -0.00053 -0.00069 0.00000 0.00572 0.00584 0.00532 D29 -1.03919 -0.02119 0.00000 -0.02186 -0.02146 -1.06066 D30 2.10239 -0.01228 0.00000 -0.00708 -0.00677 2.09562 D31 -1.03909 0.01228 0.00000 0.01686 0.01691 -1.02217 D32 3.14112 0.00301 0.00000 0.00677 0.00674 -3.13532 D33 1.03819 -0.00073 0.00000 0.00469 0.00521 1.04339 D34 0.00090 0.00087 0.00000 -0.00912 -0.00941 -0.00851 D35 2.10841 0.03397 0.00000 0.08617 0.08598 2.19439 D36 -2.10647 -0.03218 0.00000 -0.09841 -0.09860 -2.20507 D37 0.00104 0.00092 0.00000 -0.00311 -0.00321 -0.00217 D38 0.00091 -0.00252 0.00000 0.00566 0.00588 0.00679 D39 -3.14068 0.00538 0.00000 0.01481 0.01491 -3.12576 D40 -3.14067 -0.01145 0.00000 -0.00915 -0.00891 3.13361 D41 0.00093 -0.00355 0.00000 -0.00001 0.00013 0.00106 D42 -3.14159 -0.00533 0.00000 -0.00920 -0.00909 3.13251 D43 0.00001 -0.00561 0.00000 -0.01017 -0.01006 -0.01006 D44 -0.00001 0.00492 0.00000 0.00781 0.00770 0.00769 D45 3.14159 0.00464 0.00000 0.00683 0.00672 -3.13488 D46 -3.14101 0.00375 0.00000 0.00254 0.00245 -3.13855 D47 0.00059 0.00507 0.00000 0.00710 0.00701 0.00759 D48 0.00058 -0.00532 0.00000 -0.00796 -0.00787 -0.00728 D49 -3.14101 -0.00400 0.00000 -0.00340 -0.00331 3.13887 D50 0.00078 -0.00486 0.00000 -0.00825 -0.00802 -0.00724 D51 -2.09340 0.01784 0.00000 0.03708 0.03734 -2.05606 Item Value Threshold Converged? Maximum Force 0.193563 0.000450 NO RMS Force 0.028493 0.000300 NO Maximum Displacement 0.146433 0.001800 NO RMS Displacement 0.031209 0.001200 NO Predicted change in Energy=-7.652487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464482 0.297020 0.004388 2 6 0 -3.338068 2.706023 0.007200 3 6 0 -1.970128 1.068935 -1.212702 4 1 0 -0.865518 1.040138 -1.307698 5 6 0 -2.462183 2.430657 -1.200649 6 1 0 -1.627740 3.154412 -1.286879 7 1 0 -3.719750 3.755035 0.002866 8 1 0 -2.095831 -0.770808 -0.030517 9 6 0 -4.498626 1.723831 0.008110 10 6 0 -3.993785 0.309097 0.000760 11 6 0 -5.793171 2.078072 -0.001657 12 1 0 -6.564600 1.332038 -0.008744 13 1 0 -6.073647 3.113970 -0.001601 14 6 0 -4.766332 -0.788692 -0.017672 15 1 0 -5.835947 -0.704512 -0.021876 16 1 0 -4.323540 -1.766108 -0.024243 17 8 0 -2.501604 2.494922 1.244725 18 16 0 -1.920948 1.047445 1.320464 19 8 0 -2.478382 0.281812 2.617790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.562509 0.000000 3 C 1.523662 2.457534 0.000000 4 H 2.197835 3.258470 1.109061 0.000000 5 C 2.450413 1.517201 1.447947 2.119986 0.000000 6 H 3.245335 2.191099 2.114698 2.247570 1.107950 7 H 3.678800 1.116301 3.428398 4.151491 2.187213 8 H 1.130212 3.692279 2.190437 2.534637 3.428235 9 C 2.484662 1.520393 2.883152 3.924061 2.471396 10 C 1.529355 2.485007 2.478917 3.468795 2.879271 11 C 3.775229 2.534153 4.135292 5.202385 3.557721 12 H 4.228759 3.506936 4.756880 5.852522 4.411057 13 H 4.578353 2.765844 4.742130 5.755977 3.866174 14 C 2.545147 3.775393 3.563374 4.497237 4.131918 15 H 3.517177 4.227528 4.416756 5.422389 4.754059 16 H 2.777303 4.579531 3.871493 4.634673 4.739348 17 O 2.524002 1.508543 2.890475 3.362742 2.446535 18 S 1.609541 2.546325 2.533734 2.832176 2.926127 19 O 2.613483 3.664838 3.943419 4.311130 4.381583 6 7 8 9 10 6 H 0.000000 7 H 2.529959 0.000000 8 H 4.147880 4.808480 0.000000 9 C 3.459124 2.175423 3.463833 0.000000 10 C 3.918163 3.456818 2.183897 1.502128 0.000000 11 C 4.490113 2.666702 4.667684 1.342174 2.523305 12 H 5.415465 3.736874 4.938859 2.102864 2.766873 13 H 4.628138 2.439634 5.560158 2.100779 3.491868 14 C 5.197088 4.662748 2.670592 2.526877 1.342502 15 H 5.848122 4.936240 3.740713 2.772396 2.102731 16 H 5.750923 5.554127 2.439949 3.494478 2.101391 17 O 2.758185 2.148017 3.529289 2.472224 2.924360 18 S 3.365044 3.507534 2.271955 2.970555 2.565820 19 O 4.921572 4.521294 2.875393 3.601560 3.024242 11 12 13 14 15 11 C 0.000000 12 H 1.073183 0.000000 13 H 1.073197 1.848343 0.000000 14 C 3.045159 2.780529 4.115836 0.000000 15 H 2.782987 2.163017 3.825927 1.072930 0.000000 16 H 4.115586 3.823754 5.184453 1.073056 1.847800 17 O 3.544241 4.408109 3.833541 4.183869 4.791503 18 S 4.219515 4.838522 4.823203 3.641184 4.494268 19 O 4.590847 4.969792 5.273354 3.650528 4.383367 16 17 18 19 16 H 0.000000 17 O 4.804800 0.000000 18 S 3.936594 1.561437 0.000000 19 O 3.818236 2.604554 1.606232 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 0.528694 0.444364 0.997839 2 6 0 -0.431827 -1.404901 -0.493494 3 6 0 0.425749 -0.877617 1.748382 4 1 0 1.393396 -1.182211 2.196599 5 6 0 -0.111316 -1.918866 0.897552 6 1 0 0.561992 -2.798453 0.874442 7 1 0 -0.853528 -2.212246 -1.138853 8 1 0 0.923764 1.254356 1.679903 9 6 0 -1.418765 -0.254155 -0.378031 10 6 0 -0.864465 0.831532 0.499707 11 6 0 -2.624686 -0.226137 -0.966589 12 1 0 -3.277397 0.615824 -0.837011 13 1 0 -2.951635 -1.046683 -1.576147 14 6 0 -1.498432 1.972369 0.814173 15 1 0 -2.478765 2.177095 0.429188 16 1 0 -1.030593 2.697269 1.452214 17 8 0 0.850896 -0.905298 -1.110522 18 16 0 1.510483 0.224825 -0.258551 19 8 0 1.588519 1.592588 -1.097072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4011945 1.1287599 0.9580724 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 353.4281555910 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.004117 0.011893 -0.000934 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101413524377 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0030 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 -0.057612159 -0.073315024 -0.126172328 2 6 -0.024981926 0.013753306 -0.015722819 3 6 -0.002882532 0.095552473 0.048909205 4 1 -0.012188493 -0.018829929 -0.028823911 5 6 0.063194797 -0.075174962 0.050914873 6 1 -0.020604182 0.006468009 -0.027038930 7 1 0.008317681 -0.001448752 0.010082621 8 1 -0.001116462 -0.002505957 -0.002319047 9 6 0.001274226 -0.014611503 0.005262768 10 6 -0.011584188 0.005488151 -0.002240625 11 6 0.023183632 -0.003550777 -0.000087834 12 1 -0.007126607 0.001354761 -0.000177495 13 1 -0.007219882 0.002260910 0.000486739 14 6 0.016389405 0.017765159 -0.000679103 15 1 -0.004245367 -0.005625564 0.000531468 16 1 -0.004386890 -0.006060194 0.000383017 17 8 -0.044677494 0.062944243 -0.042695909 18 16 0.061962231 -0.044130837 0.202428716 19 8 0.024304210 0.039666489 -0.073041406 ------------------------------------------------------------------- Cartesian Forces: Max 0.202428716 RMS 0.045105496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123743311 RMS 0.019608871 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.18D-02 DEPred=-7.65D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 5.0454D-01 1.1074D+00 Trust test= 1.07D+00 RLast= 3.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05022523 RMS(Int)= 0.01537253 Iteration 2 RMS(Cart)= 0.01895500 RMS(Int)= 0.00356395 Iteration 3 RMS(Cart)= 0.00013095 RMS(Int)= 0.00356240 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00356240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87930 -0.00381 -0.00972 0.00000 -0.00940 2.86990 R2 2.13579 0.00208 0.03470 0.00000 0.03470 2.17049 R3 2.89006 -0.00247 0.01180 0.00000 0.00997 2.90003 R4 3.04159 0.12374 0.31491 0.00000 0.31778 3.35937 R5 2.86709 -0.00092 -0.03413 0.00000 -0.03351 2.83358 R6 2.10950 -0.00424 -0.01783 0.00000 -0.01783 2.09167 R7 2.87313 0.00061 -0.02206 0.00000 -0.02399 2.84914 R8 2.85073 -0.01979 -0.06684 0.00000 -0.06734 2.78339 R9 2.09582 -0.00918 -0.04067 0.00000 -0.04067 2.05515 R10 2.73622 -0.05549 -0.28345 0.00000 -0.28235 2.45387 R11 2.09372 -0.00919 -0.04484 0.00000 -0.04484 2.04888 R12 2.83861 -0.01067 -0.07869 0.00000 -0.08393 2.75469 R13 2.53634 -0.00851 -0.04923 0.00000 -0.04923 2.48711 R14 2.53696 -0.00944 -0.04799 0.00000 -0.04799 2.48897 R15 2.02802 0.00418 0.01203 0.00000 0.01203 2.04005 R16 2.02805 0.00407 0.01208 0.00000 0.01208 2.04013 R17 2.02754 0.00379 0.01108 0.00000 0.01108 2.03862 R18 2.02778 0.00371 0.01155 0.00000 0.01155 2.03933 R19 2.95069 0.06334 0.14546 0.00000 0.14920 3.09989 R20 3.03534 -0.08634 -0.24101 0.00000 -0.24101 2.79433 A1 1.92640 0.00903 0.03043 0.00000 0.02994 1.95634 A2 1.89499 -0.00457 -0.01706 0.00000 -0.01359 1.88140 A3 1.88324 -0.00964 -0.04058 0.00000 -0.04249 1.84074 A4 1.91087 -0.00287 -0.02655 0.00000 -0.02879 1.88208 A5 1.93436 0.00250 0.03341 0.00000 0.03499 1.96935 A6 1.91340 0.00540 0.01959 0.00000 0.01921 1.93261 A7 1.94427 0.01236 0.05318 0.00000 0.05106 1.99533 A8 1.90064 -0.00980 -0.00577 0.00000 -0.00210 1.89855 A9 1.88344 -0.00254 -0.04028 0.00000 -0.04162 1.84182 A10 1.92419 0.00322 0.01304 0.00000 0.00992 1.93411 A11 1.90104 -0.01264 -0.03319 0.00000 -0.02978 1.87126 A12 1.90960 0.00942 0.01211 0.00000 0.01023 1.91983 A13 1.95888 0.01027 0.09648 0.00000 0.08614 2.04502 A14 1.93857 0.01155 0.04183 0.00000 0.03977 1.97835 A15 1.94292 0.00520 0.03724 0.00000 0.02261 1.96553 A16 1.95357 0.01611 0.07182 0.00000 0.06811 2.02168 A17 1.95864 0.00698 0.09584 0.00000 0.08525 2.04389 A18 1.93665 0.00522 0.02459 0.00000 0.00536 1.94201 A19 1.93038 0.00767 0.02544 0.00000 0.02266 1.95304 A20 2.17212 -0.00632 -0.01842 0.00000 -0.01740 2.15472 A21 2.18059 -0.00143 -0.00723 0.00000 -0.00605 2.17454 A22 1.92144 0.00272 0.00753 0.00000 0.00478 1.92622 A23 2.17610 -0.00438 -0.01045 0.00000 -0.00917 2.16692 A24 2.18562 0.00162 0.00284 0.00000 0.00410 2.18972 A25 2.10585 0.00371 0.01499 0.00000 0.01499 2.12084 A26 2.10230 0.00461 0.01977 0.00000 0.01977 2.12207 A27 2.07503 -0.00832 -0.03476 0.00000 -0.03476 2.04027 A28 2.10548 0.00363 0.01425 0.00000 0.01424 2.11972 A29 2.10303 0.00476 0.02124 0.00000 0.02122 2.12426 A30 2.07466 -0.00840 -0.03551 0.00000 -0.03553 2.03913 A31 1.95596 0.02082 0.07661 0.00000 0.07784 2.03380 A32 1.84104 -0.04746 -0.15326 0.00000 -0.14800 1.69304 A33 1.89757 0.00251 -0.01835 0.00000 -0.02045 1.87712 A34 1.93050 0.01466 0.03897 0.00000 0.02910 1.95960 D1 -0.97937 0.01372 0.08638 0.00000 0.08920 -0.89017 D2 3.11615 -0.00994 -0.05774 0.00000 -0.05879 3.05737 D3 -3.07397 0.01464 0.11100 0.00000 0.11528 -2.95870 D4 1.02156 -0.00901 -0.03313 0.00000 -0.03271 0.98884 D5 1.13664 0.01615 0.12048 0.00000 0.12260 1.25924 D6 -1.05102 -0.00751 -0.02364 0.00000 -0.02539 -1.07641 D7 -1.00982 0.01479 0.05876 0.00000 0.05823 -0.95159 D8 2.12279 0.00938 0.04081 0.00000 0.04121 2.16400 D9 -3.11406 0.00829 0.04818 0.00000 0.04695 -3.06711 D10 0.01855 0.00289 0.03023 0.00000 0.02993 0.04848 D11 1.04364 0.00360 0.01115 0.00000 0.01007 1.05370 D12 -2.10693 -0.00181 -0.00680 0.00000 -0.00695 -2.11388 D13 1.03295 -0.00346 -0.01049 0.00000 -0.01231 1.02064 D14 3.10388 -0.01058 -0.06217 0.00000 -0.05747 3.04641 D15 -3.13918 0.00301 0.02165 0.00000 0.01775 -3.12144 D16 -1.06825 -0.00412 -0.03002 0.00000 -0.02742 -1.09567 D17 -1.02784 0.00458 0.02246 0.00000 0.01786 -1.00998 D18 1.04310 -0.00255 -0.02922 0.00000 -0.02731 1.01579 D19 -3.13276 0.00672 0.01879 0.00000 0.01951 -3.11325 D20 0.95955 -0.01846 -0.13152 0.00000 -0.13661 0.82294 D21 -1.00685 0.01214 0.06470 0.00000 0.06556 -0.94129 D22 3.08547 -0.01305 -0.08561 0.00000 -0.09055 2.99491 D23 1.06444 0.01651 0.05272 0.00000 0.05365 1.11810 D24 -1.12643 -0.00867 -0.09758 0.00000 -0.10246 -1.22889 D25 0.99416 -0.01682 -0.08791 0.00000 -0.08621 0.90795 D26 -2.13275 -0.01078 -0.05851 0.00000 -0.05732 -2.19006 D27 3.13222 -0.00581 -0.01771 0.00000 -0.01658 3.11564 D28 0.00532 0.00022 0.01169 0.00000 0.01231 0.01763 D29 -1.06066 -0.01349 -0.04293 0.00000 -0.04077 -1.10143 D30 2.09562 -0.00745 -0.01353 0.00000 -0.01188 2.08375 D31 -1.02217 0.00763 0.03383 0.00000 0.03364 -0.98853 D32 -3.13532 0.00160 0.01348 0.00000 0.01309 -3.12223 D33 1.04339 -0.00031 0.01041 0.00000 0.01312 1.05652 D34 -0.00851 0.00072 -0.01882 0.00000 -0.02011 -0.02862 D35 2.19439 0.02644 0.17196 0.00000 0.16858 2.36297 D36 -2.20507 -0.02550 -0.19720 0.00000 -0.19625 -2.40132 D37 -0.00217 0.00022 -0.00642 0.00000 -0.00756 -0.00973 D38 0.00679 -0.00134 0.01176 0.00000 0.01295 0.01974 D39 -3.12576 0.00414 0.02983 0.00000 0.03032 -3.09544 D40 3.13361 -0.00747 -0.01781 0.00000 -0.01645 3.11717 D41 0.00106 -0.00198 0.00026 0.00000 0.00093 0.00198 D42 3.13251 -0.00353 -0.01818 0.00000 -0.01757 3.11494 D43 -0.01006 -0.00388 -0.02013 0.00000 -0.01952 -0.02958 D44 0.00769 0.00330 0.01539 0.00000 0.01478 0.02247 D45 -3.13488 0.00295 0.01344 0.00000 0.01283 -3.12205 D46 -3.13855 0.00258 0.00490 0.00000 0.00439 -3.13417 D47 0.00759 0.00352 0.01402 0.00000 0.01350 0.02109 D48 -0.00728 -0.00364 -0.01573 0.00000 -0.01522 -0.02250 D49 3.13887 -0.00270 -0.00662 0.00000 -0.00610 3.13276 D50 -0.00724 -0.00279 -0.01603 0.00000 -0.01448 -0.02171 D51 -2.05606 0.01372 0.07468 0.00000 0.07520 -1.98085 Item Value Threshold Converged? Maximum Force 0.123743 0.000450 NO RMS Force 0.019609 0.000300 NO Maximum Displacement 0.288781 0.001800 NO RMS Displacement 0.062649 0.001200 NO Predicted change in Energy=-7.810777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475716 0.288618 0.010524 2 6 0 -3.351049 2.688546 0.016414 3 6 0 -1.985737 1.137023 -1.149880 4 1 0 -0.927433 1.080923 -1.393987 5 6 0 -2.426586 2.357989 -1.116944 6 1 0 -1.635702 3.067646 -1.332404 7 1 0 -3.733868 3.727034 0.004453 8 1 0 -2.146656 -0.807512 -0.086638 9 6 0 -4.488033 1.698390 0.019920 10 6 0 -4.009964 0.321432 0.000529 11 6 0 -5.756097 2.049564 -0.009473 12 1 0 -6.545235 1.313193 -0.030451 13 1 0 -6.055713 3.086745 -0.011044 14 6 0 -4.772240 -0.751449 -0.050707 15 1 0 -5.848416 -0.677288 -0.062384 16 1 0 -4.352194 -1.745320 -0.070429 17 8 0 -2.545551 2.534939 1.239947 18 16 0 -1.839053 1.072987 1.473280 19 8 0 -2.399038 0.359826 2.641340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554583 0.000000 3 C 1.518686 2.373087 0.000000 4 H 2.235526 3.232274 1.087540 0.000000 5 C 2.357094 1.499467 1.298534 1.988746 0.000000 6 H 3.198762 2.214823 1.970570 2.110097 1.084220 7 H 3.661377 1.106865 3.331156 4.102879 2.200182 8 H 1.148574 3.699135 2.222069 2.600355 3.340701 9 C 2.457023 1.507698 2.818696 3.880498 2.444810 10 C 1.534631 2.457163 2.467007 3.467491 2.811298 11 C 3.723201 2.488619 4.043373 5.115773 3.522394 12 H 4.196715 3.478019 4.698210 5.785575 4.385811 13 H 4.543826 2.733958 4.654360 5.677597 3.863246 14 C 2.521807 3.722615 3.541060 4.465930 4.038263 15 H 3.509044 4.191884 4.403936 5.392637 4.694031 16 H 2.768506 4.546318 3.882426 4.633405 4.651915 17 O 2.561702 1.472907 2.824683 3.416150 2.366517 18 S 1.777703 2.649268 2.628038 3.008710 2.950540 19 O 2.632896 3.635862 3.892068 4.355395 4.256537 6 7 8 9 10 6 H 0.000000 7 H 2.573768 0.000000 8 H 4.102420 4.805169 0.000000 9 C 3.440848 2.164348 3.431172 0.000000 10 C 3.867237 3.416777 2.180374 1.457717 0.000000 11 C 4.445704 2.627452 4.604009 1.316121 2.456729 12 H 5.373705 3.705622 4.883446 2.093561 2.722526 13 H 4.613335 2.408563 5.518304 2.094305 3.439793 14 C 5.105498 4.597616 2.626429 2.467281 1.317105 15 H 5.777927 4.886085 3.704129 2.738843 2.093156 16 H 5.668911 5.507685 2.396695 3.447572 2.096097 17 O 2.780035 2.087973 3.618138 2.441622 2.929211 18 S 3.448460 3.576554 2.462568 3.085527 2.728861 19 O 4.868840 4.480294 2.977959 3.609362 3.093613 11 12 13 14 15 11 C 0.000000 12 H 1.079548 0.000000 13 H 1.079591 1.839971 0.000000 14 C 2.969066 2.721520 4.047297 0.000000 15 H 2.728928 2.109168 3.770086 1.078791 0.000000 16 H 4.046703 3.763712 5.123901 1.079169 1.838325 17 O 3.479115 4.370818 3.767056 4.174240 4.787837 18 S 4.300638 4.946418 4.902924 3.775538 4.636455 19 O 4.599116 5.023776 5.276599 3.756879 4.503769 16 17 18 19 16 H 0.000000 17 O 4.827180 0.000000 18 S 4.079432 1.640393 0.000000 19 O 3.949702 2.591618 1.478697 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 0.431196 0.469103 1.043239 2 6 0 -0.436689 -1.389252 -0.479649 3 6 0 0.308847 -0.886676 1.716515 4 1 0 1.142542 -1.211100 2.334937 5 6 0 -0.115121 -1.820492 0.920004 6 1 0 0.464371 -2.729478 1.036045 7 1 0 -0.822423 -2.198549 -1.128800 8 1 0 0.721753 1.295586 1.786021 9 6 0 -1.409833 -0.239129 -0.421677 10 6 0 -0.940654 0.826416 0.455490 11 6 0 -2.565571 -0.234132 -1.051295 12 1 0 -3.249748 0.596805 -0.968417 13 1 0 -2.872461 -1.059018 -1.676514 14 6 0 -1.601854 1.929753 0.738735 15 1 0 -2.568178 2.133996 0.304806 16 1 0 -1.199040 2.677346 1.404657 17 8 0 0.841372 -0.939078 -1.057022 18 16 0 1.631811 0.249917 -0.249319 19 8 0 1.690163 1.509352 -1.021954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4493194 1.0960475 0.9479993 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 354.5195953934 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 0.006457 0.022591 0.000253 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.299487913432E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 -0.021692960 -0.051282058 -0.055113367 2 6 -0.016122813 0.015288690 -0.001439301 3 6 0.040986718 -0.059470592 0.043755822 4 1 0.000829669 -0.026805137 -0.023353075 5 6 0.004655698 0.067793660 0.025027871 6 1 -0.013695681 0.024879912 -0.022776053 7 1 0.006370885 0.003709398 0.006500591 8 1 -0.001011652 0.016312495 0.003465560 9 6 0.013379791 -0.000016962 0.003589479 10 6 0.032859067 0.006225104 0.005595567 11 6 -0.020566206 0.009860138 -0.000029920 12 1 -0.005504599 0.002270578 0.000005773 13 1 -0.005868347 0.000458136 0.000354786 14 6 -0.006852693 -0.018069043 -0.000216087 15 1 -0.002501151 -0.005188573 -0.000154161 16 1 -0.004326977 -0.003436597 0.000035679 17 8 -0.018606011 0.029033047 -0.017282270 18 16 0.012987505 -0.018993735 0.044856227 19 8 0.004679756 0.007431540 -0.012823119 ------------------------------------------------------------------- Cartesian Forces: Max 0.067793660 RMS 0.022405667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094830358 RMS 0.013595859 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00712 0.00974 0.01362 0.01502 Eigenvalues --- 0.01997 0.02681 0.02681 0.02681 0.02682 Eigenvalues --- 0.03259 0.05134 0.05693 0.06617 0.07246 Eigenvalues --- 0.08339 0.09029 0.10236 0.10827 0.11709 Eigenvalues --- 0.12239 0.13477 0.15051 0.15793 0.16000 Eigenvalues --- 0.16000 0.16000 0.18816 0.21358 0.24449 Eigenvalues --- 0.24969 0.25627 0.27028 0.27591 0.28290 Eigenvalues --- 0.29316 0.29823 0.31141 0.31438 0.31491 Eigenvalues --- 0.31581 0.32015 0.37230 0.37230 0.37230 Eigenvalues --- 0.37256 0.42294 0.47422 0.53930 0.58441 Eigenvalues --- 0.64995 RFO step: Lambda=-6.36879024D-02 EMin= 5.50559249D-03 Quartic linear search produced a step of 0.01485. Iteration 1 RMS(Cart)= 0.05945530 RMS(Int)= 0.00470469 Iteration 2 RMS(Cart)= 0.00389077 RMS(Int)= 0.00205078 Iteration 3 RMS(Cart)= 0.00002144 RMS(Int)= 0.00205060 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00205060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86990 -0.00819 -0.00014 -0.02333 -0.02245 2.84745 R2 2.17049 -0.01615 0.00052 -0.03339 -0.03287 2.13762 R3 2.90003 -0.00662 0.00015 -0.02001 -0.02023 2.87980 R4 3.35937 0.03112 0.00472 0.10448 0.10933 3.46870 R5 2.83358 0.00914 -0.00050 0.01895 0.01904 2.85262 R6 2.09167 0.00121 -0.00026 -0.00060 -0.00086 2.09081 R7 2.84914 0.01452 -0.00036 0.03134 0.03070 2.87984 R8 2.78339 -0.00909 -0.00100 -0.04140 -0.04318 2.74021 R9 2.05515 0.00743 -0.00060 0.00985 0.00925 2.06440 R10 2.45387 0.09483 -0.00419 0.18208 0.17982 2.63369 R11 2.04888 0.01082 -0.00067 0.01735 0.01668 2.06556 R12 2.75469 0.03024 -0.00125 0.05255 0.05043 2.80512 R13 2.48711 0.03412 -0.00073 0.04258 0.04185 2.52896 R14 2.48897 0.02968 -0.00071 0.03595 0.03524 2.52420 R15 2.04005 0.00247 0.00018 0.00771 0.00789 2.04794 R16 2.04013 0.00207 0.00018 0.00685 0.00703 2.04716 R17 2.03862 0.00214 0.00016 0.00680 0.00696 2.04558 R18 2.03933 0.00148 0.00017 0.00548 0.00565 2.04498 R19 3.09989 0.03883 0.00222 0.07931 0.08038 3.18027 R20 2.79433 -0.01549 -0.00358 -0.08212 -0.08569 2.70864 A1 1.95634 -0.00264 0.00044 0.01171 0.01163 1.96797 A2 1.88140 0.01149 -0.00020 0.03683 0.03593 1.91733 A3 1.84074 -0.00563 -0.00063 -0.04094 -0.04062 1.80012 A4 1.88208 0.00094 -0.00043 -0.00039 -0.00113 1.88095 A5 1.96935 0.00732 0.00052 0.03392 0.03396 2.00330 A6 1.93261 -0.01152 0.00029 -0.04170 -0.04068 1.89193 A7 1.99533 -0.00176 0.00076 0.01755 0.01722 2.01255 A8 1.89855 0.00518 -0.00003 0.02230 0.02179 1.92034 A9 1.84182 -0.00114 -0.00062 -0.03422 -0.03442 1.80740 A10 1.93411 0.00423 0.00015 0.01992 0.01908 1.95319 A11 1.87126 0.00011 -0.00044 -0.00586 -0.00625 1.86501 A12 1.91983 -0.00748 0.00015 -0.02498 -0.02430 1.89553 A13 2.04502 0.00056 0.00128 0.04600 0.03588 2.08090 A14 1.97835 -0.00138 0.00059 0.01063 0.00956 1.98790 A15 1.96553 0.01331 0.00034 0.10379 0.09462 2.06016 A16 2.02168 -0.01057 0.00101 -0.01294 -0.01244 2.00924 A17 2.04389 0.00021 0.00127 0.04271 0.03485 2.07874 A18 1.94201 0.01915 0.00008 0.11080 0.10300 2.04501 A19 1.95304 0.00304 0.00034 0.01722 0.01725 1.97029 A20 2.15472 -0.00583 -0.00026 -0.02281 -0.02293 2.13179 A21 2.17454 0.00282 -0.00009 0.00561 0.00567 2.18021 A22 1.92622 0.00861 0.00007 0.02666 0.02634 1.95256 A23 2.16692 -0.00974 -0.00014 -0.03056 -0.03049 2.13643 A24 2.18972 0.00114 0.00006 0.00401 0.00425 2.19397 A25 2.12084 0.00362 0.00022 0.01793 0.01815 2.13899 A26 2.12207 0.00380 0.00029 0.01958 0.01987 2.14193 A27 2.04027 -0.00742 -0.00052 -0.03752 -0.03804 2.00223 A28 2.11972 0.00365 0.00021 0.01794 0.01815 2.13787 A29 2.12426 0.00359 0.00032 0.01898 0.01930 2.14355 A30 2.03913 -0.00725 -0.00053 -0.03696 -0.03749 2.00164 A31 2.03380 0.00583 0.00116 0.03198 0.03237 2.06617 A32 1.69304 0.00126 -0.00220 -0.00223 -0.00446 1.68858 A33 1.87712 -0.00099 -0.00030 -0.00830 -0.00843 1.86868 A34 1.95960 -0.00338 0.00043 -0.00221 -0.00243 1.95717 D1 -0.89017 0.01710 0.00132 0.20447 0.20618 -0.68400 D2 3.05737 -0.00282 -0.00087 -0.02026 -0.02086 3.03650 D3 -2.95870 0.01018 0.00171 0.17466 0.17642 -2.78227 D4 0.98884 -0.00973 -0.00049 -0.05007 -0.05061 0.93823 D5 1.25924 0.02081 0.00182 0.22602 0.22759 1.48683 D6 -1.07641 0.00089 -0.00038 0.00129 0.00055 -1.07586 D7 -0.95159 0.00217 0.00086 0.02935 0.03050 -0.92110 D8 2.16400 0.00272 0.00061 0.03405 0.03478 2.19879 D9 -3.06711 -0.00177 0.00070 -0.00545 -0.00428 -3.07139 D10 0.04848 -0.00122 0.00044 -0.00074 0.00001 0.04850 D11 1.05370 -0.00415 0.00015 -0.02072 -0.01979 1.03392 D12 -2.11388 -0.00360 -0.00010 -0.01602 -0.01550 -2.12938 D13 1.02064 0.00637 -0.00018 0.00032 0.00192 1.02256 D14 3.04641 0.00293 -0.00085 -0.00542 -0.00493 3.04148 D15 -3.12144 0.00367 0.00026 0.00740 0.00832 -3.11312 D16 -1.09567 0.00023 -0.00041 0.00166 0.00147 -1.09420 D17 -1.00998 0.00170 0.00027 0.00049 0.00033 -1.00965 D18 1.01579 -0.00175 -0.00041 -0.00525 -0.00652 1.00927 D19 -3.11325 0.00143 0.00029 -0.00453 -0.00467 -3.11793 D20 0.82294 -0.01741 -0.00203 -0.22012 -0.22250 0.60044 D21 -0.94129 0.00977 0.00097 0.05175 0.05239 -0.88890 D22 2.99491 -0.00907 -0.00134 -0.16385 -0.16544 2.82947 D23 1.11810 0.00301 0.00080 0.01543 0.01630 1.13440 D24 -1.22889 -0.01584 -0.00152 -0.20017 -0.20153 -1.43042 D25 0.90795 -0.00266 -0.00128 -0.04133 -0.04276 0.86519 D26 -2.19006 -0.00362 -0.00085 -0.04212 -0.04284 -2.23290 D27 3.11564 0.00182 -0.00025 0.01133 0.01103 3.12668 D28 0.01763 0.00087 0.00018 0.01054 0.01096 0.02859 D29 -1.10143 -0.00012 -0.00061 0.00072 -0.00043 -1.10186 D30 2.08375 -0.00107 -0.00018 -0.00006 -0.00050 2.08324 D31 -0.98853 -0.00766 0.00050 -0.03026 -0.03063 -1.01916 D32 -3.12223 -0.00505 0.00019 -0.02920 -0.02938 3.13157 D33 1.05652 -0.00593 0.00019 -0.03539 -0.03489 1.02163 D34 -0.02862 0.00299 -0.00030 0.00923 0.00888 -0.01975 D35 2.36297 0.01338 0.00250 0.18660 0.19369 2.55666 D36 -2.40132 -0.01041 -0.00291 -0.18045 -0.18846 -2.58978 D37 -0.00973 -0.00002 -0.00011 -0.00308 -0.00364 -0.01337 D38 0.01974 -0.00161 0.00019 0.00378 0.00444 0.02418 D39 -3.09544 -0.00197 0.00045 -0.00038 0.00060 -3.09484 D40 3.11717 -0.00090 -0.00024 0.00374 0.00368 3.12085 D41 0.00198 -0.00126 0.00001 -0.00042 -0.00016 0.00182 D42 3.11494 0.00063 -0.00026 0.00139 0.00097 3.11591 D43 -0.02958 0.00010 -0.00029 -0.00435 -0.00480 -0.03437 D44 0.02247 -0.00041 0.00022 0.00035 0.00073 0.02320 D45 -3.12205 -0.00094 0.00019 -0.00538 -0.00504 -3.12708 D46 -3.13417 -0.00038 0.00007 -0.00388 -0.00371 -3.13788 D47 0.02109 -0.00018 0.00020 -0.00049 -0.00018 0.02091 D48 -0.02250 0.00032 -0.00023 0.00174 0.00141 -0.02109 D49 3.13276 0.00052 -0.00009 0.00514 0.00493 3.13770 D50 -0.02171 0.00102 -0.00022 0.01910 0.01928 -0.00244 D51 -1.98085 0.00252 0.00112 0.03017 0.03161 -1.94924 Item Value Threshold Converged? Maximum Force 0.094830 0.000450 NO RMS Force 0.013596 0.000300 NO Maximum Displacement 0.302219 0.001800 NO RMS Displacement 0.059471 0.001200 NO Predicted change in Energy=-4.609892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466189 0.242349 -0.000011 2 6 0 -3.352743 2.734378 0.022778 3 6 0 -1.911854 1.103705 -1.105107 4 1 0 -0.896976 0.920995 -1.465737 5 6 0 -2.371286 2.419253 -1.080018 6 1 0 -1.678554 3.196312 -1.413271 7 1 0 -3.737447 3.771714 0.031470 8 1 0 -2.168103 -0.844186 -0.100764 9 6 0 -4.480628 1.709552 0.026231 10 6 0 -3.988626 0.309418 -0.005683 11 6 0 -5.769500 2.069217 0.006074 12 1 0 -6.576458 1.346153 -0.015078 13 1 0 -6.088901 3.104307 0.017513 14 6 0 -4.753211 -0.784485 -0.060621 15 1 0 -5.834671 -0.738246 -0.068110 16 1 0 -4.343471 -1.785766 -0.085478 17 8 0 -2.570724 2.565768 1.232192 18 16 0 -1.855446 1.069906 1.520322 19 8 0 -2.449494 0.392945 2.635365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.645129 0.000000 3 C 1.506804 2.450996 0.000000 4 H 2.251964 3.396296 1.092435 0.000000 5 C 2.431940 1.509543 1.393691 2.137088 0.000000 6 H 3.368022 2.253559 2.128004 2.406384 1.093049 7 H 3.751468 1.106409 3.426788 4.293775 2.220575 8 H 1.131178 3.771571 2.206501 2.568030 3.413247 9 C 2.492256 1.523944 2.871512 3.961105 2.485315 10 C 1.523925 2.507107 2.480445 3.473339 2.867296 11 C 3.774831 2.506678 4.128968 5.217867 3.584687 12 H 4.255928 3.510120 4.796403 5.877218 4.468682 13 H 4.616834 2.761057 4.765544 5.824343 3.936310 14 C 2.507694 3.788226 3.567846 4.444498 4.120276 15 H 3.508971 4.269350 4.456079 5.393262 4.794664 16 H 2.764913 4.628710 3.911706 4.594562 4.749822 17 O 2.632020 1.450057 2.834556 3.575686 2.325415 18 S 1.835558 2.693511 2.626253 3.139648 2.974659 19 O 2.639728 3.622676 3.845175 4.416807 4.232743 6 7 8 9 10 6 H 0.000000 7 H 2.580195 0.000000 8 H 4.276442 4.877177 0.000000 9 C 3.483424 2.191999 3.447532 0.000000 10 C 3.956248 3.471594 2.157347 1.484405 0.000000 11 C 4.474453 2.651109 4.633507 1.338266 2.503705 12 H 5.419179 3.734367 4.923263 2.127503 2.787792 13 H 4.637539 2.444373 5.565720 2.128840 3.496155 14 C 5.208639 4.668962 2.586108 2.510391 1.335752 15 H 5.879075 4.974737 3.668243 2.798937 2.123530 16 H 5.803957 5.591648 2.370450 3.499791 2.126518 17 O 2.862172 2.063319 3.683295 2.415613 2.938349 18 S 3.627515 3.613638 2.527731 3.087562 2.730841 19 O 4.984443 4.455915 3.015970 3.559009 3.057947 11 12 13 14 15 11 C 0.000000 12 H 1.083721 0.000000 13 H 1.083310 1.824796 0.000000 14 C 3.030001 2.804625 4.112527 0.000000 15 H 2.809199 2.213093 3.851906 1.082474 0.000000 16 H 4.111305 3.847090 5.193260 1.082159 1.822437 17 O 3.461517 4.369102 3.760724 4.202238 4.822929 18 S 4.314092 4.972095 4.931467 3.786184 4.650459 19 O 4.554723 4.996528 5.239268 3.736548 4.477476 16 17 18 19 16 H 0.000000 17 O 4.880034 0.000000 18 S 4.113845 1.682927 0.000000 19 O 3.966978 2.589353 1.433349 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 0.436541 0.558760 1.059134 2 6 0 -0.434118 -1.452540 -0.421857 3 6 0 0.415449 -0.768077 1.772938 4 1 0 1.172172 -0.977191 2.532580 5 6 0 -0.030710 -1.826684 0.983845 6 1 0 0.416207 -2.807523 1.165435 7 1 0 -0.810934 -2.286516 -1.043656 8 1 0 0.696731 1.420237 1.744496 9 6 0 -1.408290 -0.281029 -0.390933 10 6 0 -0.933030 0.842912 0.454255 11 6 0 -2.584985 -0.316526 -1.027396 12 1 0 -3.292756 0.503335 -0.990793 13 1 0 -2.901971 -1.162273 -1.625554 14 6 0 -1.604947 1.970533 0.701706 15 1 0 -2.579300 2.172276 0.275459 16 1 0 -1.214075 2.760339 1.329793 17 8 0 0.807102 -1.006332 -1.024301 18 16 0 1.627227 0.277541 -0.309243 19 8 0 1.610751 1.452904 -1.129451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4018797 1.0888261 0.9436982 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 352.3669087961 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 0.024345 -0.010873 -0.007210 Ang= 3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.487245108263E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9999 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 -0.012554714 -0.018918065 -0.037963158 2 6 -0.006624969 -0.007482498 -0.009731341 3 6 -0.000870816 0.052937213 0.033767420 4 1 -0.011996946 -0.011328263 -0.012785742 5 6 0.037232100 -0.041756991 0.015448928 6 1 -0.016728368 0.002278411 -0.012413892 7 1 0.004680540 0.001599640 0.003709860 8 1 0.003106708 0.011579025 0.004939760 9 6 -0.005268198 -0.002415571 -0.002717655 10 6 0.008153020 0.004885423 0.002844993 11 6 0.006050080 -0.001032406 0.000791885 12 1 -0.000219655 0.002149421 0.000329182 13 1 -0.001266594 -0.001951309 0.000139341 14 6 0.001278074 0.002397488 0.000948516 15 1 0.000976211 -0.002001833 -0.000028075 16 1 -0.002378739 0.000553896 -0.000018907 17 8 -0.004690831 0.013641068 -0.000112124 18 16 0.010034658 0.004655560 -0.005116922 19 8 -0.008911560 -0.009790209 0.017967931 ------------------------------------------------------------------- Cartesian Forces: Max 0.052937213 RMS 0.014269512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036625274 RMS 0.005866787 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.48D-02 DEPred=-4.61D-02 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 8.4853D-01 1.9941D+00 Trust test= 7.55D-01 RLast= 6.65D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00546 0.00677 0.00964 0.01232 0.01342 Eigenvalues --- 0.01633 0.02681 0.02681 0.02682 0.02683 Eigenvalues --- 0.03240 0.04861 0.05510 0.06768 0.07550 Eigenvalues --- 0.07942 0.08978 0.10917 0.11765 0.12254 Eigenvalues --- 0.12755 0.13978 0.15077 0.15675 0.16000 Eigenvalues --- 0.16000 0.16000 0.18644 0.21325 0.24377 Eigenvalues --- 0.24976 0.25700 0.26998 0.27611 0.28310 Eigenvalues --- 0.29262 0.29796 0.31055 0.31367 0.31483 Eigenvalues --- 0.31581 0.32662 0.37230 0.37230 0.37230 Eigenvalues --- 0.37266 0.44996 0.49755 0.53916 0.62714 Eigenvalues --- 0.68368 RFO step: Lambda=-3.06348048D-02 EMin= 5.45902519D-03 Quartic linear search produced a step of 0.19583. Iteration 1 RMS(Cart)= 0.04210488 RMS(Int)= 0.01977403 Iteration 2 RMS(Cart)= 0.01430593 RMS(Int)= 0.00397514 Iteration 3 RMS(Cart)= 0.00044037 RMS(Int)= 0.00394562 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00394562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84745 -0.00895 -0.00440 -0.03131 -0.03343 2.81401 R2 2.13762 -0.01074 -0.00644 -0.02928 -0.03572 2.10190 R3 2.87980 -0.00872 -0.00396 -0.02195 -0.02630 2.85350 R4 3.46870 0.00996 0.02141 0.00152 0.02248 3.49118 R5 2.85262 0.00161 0.00373 -0.00303 0.00156 2.85418 R6 2.09081 -0.00010 -0.00017 0.00058 0.00041 2.09122 R7 2.87984 -0.00233 0.00601 -0.00597 -0.00084 2.87900 R8 2.74021 -0.00119 -0.00846 0.00356 -0.00561 2.73460 R9 2.06440 -0.00503 0.00181 -0.01319 -0.01137 2.05303 R10 2.63369 -0.03663 0.03521 -0.12171 -0.08286 2.55084 R11 2.06556 -0.00520 0.00327 -0.01412 -0.01085 2.05471 R12 2.80512 -0.00784 0.00988 -0.01699 -0.00876 2.79636 R13 2.52896 -0.00464 0.00820 -0.01073 -0.00254 2.52642 R14 2.52420 -0.00074 0.00690 -0.00326 0.00364 2.52784 R15 2.04794 -0.00128 0.00154 -0.00433 -0.00278 2.04515 R16 2.04716 -0.00149 0.00138 -0.00478 -0.00341 2.04375 R17 2.04558 -0.00106 0.00136 -0.00367 -0.00230 2.04328 R18 2.04498 -0.00141 0.00111 -0.00444 -0.00333 2.04165 R19 3.18027 0.00712 0.01574 0.00378 0.01753 3.19780 R20 2.70864 0.02229 -0.01678 0.07147 0.05469 2.76332 A1 1.96797 0.00287 0.00228 0.01690 0.01701 1.98498 A2 1.91733 0.00039 0.00704 0.01224 0.01980 1.93713 A3 1.80012 -0.00106 -0.00795 -0.00637 -0.01247 1.78765 A4 1.88095 0.00088 -0.00022 0.02321 0.02192 1.90287 A5 2.00330 -0.00196 0.00665 -0.01828 -0.01219 1.99112 A6 1.89193 -0.00125 -0.00797 -0.02981 -0.03766 1.85427 A7 2.01255 0.00243 0.00337 0.00078 0.00299 2.01554 A8 1.92034 -0.00232 0.00427 -0.00121 0.00377 1.92411 A9 1.80740 0.00147 -0.00674 0.01202 0.00618 1.81358 A10 1.95319 0.00024 0.00374 0.00650 0.00969 1.96288 A11 1.86501 -0.00463 -0.00122 -0.01721 -0.01908 1.84593 A12 1.89553 0.00297 -0.00476 -0.00135 -0.00572 1.88981 A13 2.08090 -0.00184 0.00703 0.03867 0.02360 2.10451 A14 1.98790 0.00695 0.00187 0.02959 0.02807 2.01597 A15 2.06016 0.00140 0.01853 0.06737 0.06553 2.12568 A16 2.00924 0.00247 -0.00244 0.00718 0.00416 2.01340 A17 2.07874 -0.00192 0.00682 0.03429 0.02372 2.10245 A18 2.04501 0.00452 0.02017 0.07202 0.07667 2.12168 A19 1.97029 -0.00229 0.00338 -0.00849 -0.00598 1.96430 A20 2.13179 0.00078 -0.00449 0.00414 0.00007 2.13186 A21 2.18021 0.00145 0.00111 0.00463 0.00617 2.18638 A22 1.95256 0.00110 0.00516 0.00342 0.00819 1.96075 A23 2.13643 0.00033 -0.00597 0.00301 -0.00277 2.13366 A24 2.19397 -0.00147 0.00083 -0.00642 -0.00538 2.18859 A25 2.13899 0.00117 0.00355 0.00414 0.00769 2.14668 A26 2.14193 0.00124 0.00389 0.00408 0.00796 2.14989 A27 2.00223 -0.00241 -0.00745 -0.00827 -0.01573 1.98650 A28 2.13787 0.00131 0.00355 0.00495 0.00850 2.14637 A29 2.14355 0.00138 0.00378 0.00479 0.00857 2.15213 A30 2.00164 -0.00269 -0.00734 -0.00973 -0.01707 1.98458 A31 2.06617 -0.00545 0.00634 -0.03252 -0.02650 2.03967 A32 1.68858 -0.00326 -0.00087 0.01193 0.01006 1.69864 A33 1.86868 0.00292 -0.00165 0.01623 0.01470 1.88338 A34 1.95717 0.00277 -0.00048 0.00964 0.00880 1.96598 D1 -0.68400 0.01130 0.04037 0.26002 0.29999 -0.38400 D2 3.03650 -0.00029 -0.00409 0.00905 0.00498 3.04148 D3 -2.78227 0.00802 0.03455 0.21082 0.24501 -2.53727 D4 0.93823 -0.00357 -0.00991 -0.04014 -0.05001 0.88822 D5 1.48683 0.00982 0.04457 0.24300 0.28627 1.77310 D6 -1.07586 -0.00177 0.00011 -0.00797 -0.00874 -1.08460 D7 -0.92110 0.00570 0.00597 0.03620 0.04068 -0.88042 D8 2.19879 0.00358 0.00681 0.03690 0.04248 2.24126 D9 -3.07139 0.00137 -0.00084 -0.00706 -0.00873 -3.08012 D10 0.04850 -0.00075 0.00000 -0.00635 -0.00693 0.04157 D11 1.03392 0.00399 -0.00388 0.01926 0.01595 1.04986 D12 -2.12938 0.00188 -0.00304 0.01996 0.01775 -2.11164 D13 1.02256 -0.00434 0.00038 -0.03246 -0.03013 0.99243 D14 3.04148 -0.00182 -0.00097 -0.01275 -0.01211 3.02938 D15 -3.11312 -0.00265 0.00163 -0.02649 -0.02464 -3.13776 D16 -1.09420 -0.00014 0.00029 -0.00678 -0.00662 -1.10082 D17 -1.00965 -0.00373 0.00007 -0.03056 -0.03125 -1.04090 D18 1.00927 -0.00122 -0.00128 -0.01085 -0.01322 0.99605 D19 -3.11793 0.00032 -0.00091 -0.01780 -0.01887 -3.13680 D20 0.60044 -0.00999 -0.04357 -0.23766 -0.28059 0.31984 D21 -0.88890 0.00061 0.01026 -0.00924 0.00049 -0.88840 D22 2.82947 -0.00970 -0.03240 -0.22910 -0.26123 2.56824 D23 1.13440 0.00377 0.00319 -0.00506 -0.00118 1.13322 D24 -1.43042 -0.00654 -0.03946 -0.22492 -0.26290 -1.69332 D25 0.86519 -0.00426 -0.00837 -0.01693 -0.02425 0.84094 D26 -2.23290 -0.00273 -0.00839 -0.02364 -0.03121 -2.26410 D27 3.12668 -0.00271 0.00216 -0.01164 -0.00907 3.11761 D28 0.02859 -0.00118 0.00215 -0.01835 -0.01602 0.01257 D29 -1.10186 -0.00639 -0.00008 -0.02981 -0.03043 -1.13229 D30 2.08324 -0.00486 -0.00010 -0.03651 -0.03739 2.04586 D31 -1.01916 0.00211 -0.00600 -0.00269 -0.00984 -1.02900 D32 3.13157 0.00078 -0.00575 -0.00153 -0.00733 3.12424 D33 1.02163 0.00151 -0.00683 0.00134 -0.00499 1.01664 D34 -0.01975 0.00225 0.00174 0.03187 0.03372 0.01398 D35 2.55666 0.01015 0.03793 0.23485 0.28007 2.83672 D36 -2.58978 -0.00802 -0.03690 -0.20593 -0.25018 -2.83996 D37 -0.01337 -0.00011 -0.00071 -0.00294 -0.00384 -0.01721 D38 0.02418 -0.00131 0.00087 -0.00502 -0.00434 0.01985 D39 -3.09484 0.00086 0.00012 -0.00590 -0.00625 -3.10109 D40 3.12085 -0.00292 0.00072 0.00188 0.00268 3.12353 D41 0.00182 -0.00074 -0.00003 0.00100 0.00077 0.00259 D42 3.11591 -0.00065 0.00019 0.00859 0.00892 3.12483 D43 -0.03437 -0.00107 -0.00094 0.00088 0.00008 -0.03429 D44 0.02320 0.00117 0.00014 0.00138 0.00138 0.02459 D45 -3.12708 0.00075 -0.00099 -0.00632 -0.00745 -3.13453 D46 -3.13788 0.00116 -0.00073 0.00003 -0.00083 -3.13870 D47 0.02091 0.00119 -0.00004 -0.00101 -0.00118 0.01974 D48 -0.02109 -0.00122 0.00028 0.00099 0.00139 -0.01970 D49 3.13770 -0.00120 0.00097 -0.00005 0.00104 3.13874 D50 -0.00244 0.00199 0.00377 0.02359 0.02745 0.02501 D51 -1.94924 -0.00049 0.00619 -0.00310 0.00330 -1.94594 Item Value Threshold Converged? Maximum Force 0.036625 0.000450 NO RMS Force 0.005867 0.000300 NO Maximum Displacement 0.254190 0.001800 NO RMS Displacement 0.054605 0.001200 NO Predicted change in Energy=-2.257242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454169 0.246828 -0.001780 2 6 0 -3.332354 2.734170 0.037546 3 6 0 -1.872596 1.137504 -1.043856 4 1 0 -0.965358 0.853731 -1.569869 5 6 0 -2.322851 2.410028 -1.038112 6 1 0 -1.785582 3.206154 -1.547783 7 1 0 -3.706410 3.775654 0.041164 8 1 0 -2.140445 -0.816156 -0.095584 9 6 0 -4.460583 1.710426 0.027380 10 6 0 -3.962499 0.317512 -0.010243 11 6 0 -5.747918 2.070707 0.009288 12 1 0 -6.559835 1.355487 -0.013336 13 1 0 -6.074419 3.101508 0.031745 14 6 0 -4.728079 -0.777768 -0.070450 15 1 0 -5.808660 -0.740746 -0.079809 16 1 0 -4.327526 -1.780761 -0.099009 17 8 0 -2.589700 2.578894 1.269790 18 16 0 -1.907625 1.058670 1.565154 19 8 0 -2.547673 0.361446 2.679830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638111 0.000000 3 C 1.489112 2.418609 0.000000 4 H 2.245840 3.423815 1.086416 0.000000 5 C 2.402221 1.510366 1.349844 2.132514 0.000000 6 H 3.405106 2.264628 2.130921 2.491415 1.087308 7 H 3.744671 1.106625 3.391161 4.318151 2.223512 8 H 1.112275 3.747424 2.188093 2.518505 3.365991 9 C 2.483680 1.523502 2.858927 3.937224 2.488899 10 C 1.510009 2.497920 2.471525 3.420938 2.850190 11 C 3.765028 2.505181 4.122875 5.181472 3.597676 12 H 4.252735 3.509984 4.804133 5.828613 4.484892 13 H 4.610480 2.766566 4.761254 5.806908 3.961944 14 C 2.495031 3.780665 3.573454 4.366706 4.108958 15 H 3.497713 4.268595 4.466520 5.312270 4.795475 16 H 2.762252 4.625324 3.928828 4.517539 4.739552 17 O 2.659660 1.447090 2.818652 3.698424 2.329406 18 S 1.847452 2.677824 2.610436 3.279976 2.962360 19 O 2.685686 3.636923 3.863137 4.561360 4.250920 6 7 8 9 10 6 H 0.000000 7 H 2.557081 0.000000 8 H 4.291129 4.853418 0.000000 9 C 3.445863 2.198666 3.432460 0.000000 10 C 3.930298 3.467992 2.147643 1.479768 0.000000 11 C 4.406112 2.660003 4.621562 1.336922 2.502358 12 H 5.345370 3.741953 4.924816 2.129436 2.797062 13 H 4.571650 2.462119 5.553418 2.130632 3.494653 14 C 5.168408 4.667967 2.588042 2.504443 1.337676 15 H 5.823926 4.983167 3.669024 2.799472 2.129098 16 H 5.781846 5.592779 2.390356 3.496007 2.131637 17 O 2.996460 2.046655 3.686793 2.407909 2.938862 18 S 3.783776 3.597245 2.515398 3.050759 2.693269 19 O 5.152267 4.467890 3.042285 3.537579 3.039762 11 12 13 14 15 11 C 0.000000 12 H 1.082247 0.000000 13 H 1.081507 1.812801 0.000000 14 C 3.026589 2.812360 4.107537 0.000000 15 H 2.813519 2.227751 3.853048 1.081255 0.000000 16 H 4.106464 3.850532 5.187030 1.080395 1.809905 17 O 3.438235 4.348001 3.734856 4.199535 4.816963 18 S 4.265300 4.921665 4.887402 3.742014 4.600204 19 O 4.504990 4.933427 5.192131 3.689989 4.411856 16 17 18 19 16 H 0.000000 17 O 4.888788 0.000000 18 S 4.085062 1.692202 0.000000 19 O 3.934320 2.628128 1.462287 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 0.436460 0.497749 1.104717 2 6 0 -0.438788 -1.438118 -0.459249 3 6 0 0.424986 -0.856562 1.723721 4 1 0 0.996369 -1.056808 2.625786 5 6 0 -0.030329 -1.852530 0.934534 6 1 0 0.170714 -2.896478 1.162552 7 1 0 -0.816847 -2.252257 -1.106449 8 1 0 0.720291 1.309802 1.809817 9 6 0 -1.393183 -0.252177 -0.398176 10 6 0 -0.904716 0.823945 0.492371 11 6 0 -2.556996 -0.241049 -1.056032 12 1 0 -3.251934 0.587342 -1.010341 13 1 0 -2.883747 -1.050528 -1.694496 14 6 0 -1.558273 1.958130 0.767810 15 1 0 -2.519995 2.202416 0.338243 16 1 0 -1.170172 2.721538 1.426474 17 8 0 0.797559 -0.994912 -1.066772 18 16 0 1.609366 0.280110 -0.305959 19 8 0 1.593753 1.509522 -1.097531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3838739 1.1038478 0.9553225 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 352.6825009881 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.017626 0.000688 0.005356 Ang= -2.11 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) = -0.247077132026E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9993 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 -0.006958603 -0.012731546 -0.015374343 2 6 -0.003667893 -0.002123869 -0.003629800 3 6 0.008350517 0.012973007 0.008276774 4 1 -0.006545811 -0.006883115 -0.005411823 5 6 0.014306555 -0.001650441 0.003888130 6 1 -0.010637097 0.000714327 -0.004739448 7 1 0.003338382 0.001403102 0.002073087 8 1 0.004768943 0.002848036 0.003449876 9 6 -0.005241473 0.000554305 -0.003531690 10 6 -0.001754905 -0.001267953 -0.000060337 11 6 0.004197531 -0.000722070 0.001174428 12 1 -0.000262421 0.000778247 0.000179946 13 1 -0.000627489 -0.000612007 -0.000082063 14 6 0.001029490 0.002930950 0.000811045 15 1 0.000366687 -0.000843309 0.000213329 16 1 -0.000943485 0.000103549 -0.000033015 17 8 -0.003920130 0.006580014 0.002141123 18 16 0.003414443 -0.005487492 0.015993108 19 8 0.000786759 0.003436265 -0.005338327 ------------------------------------------------------------------- Cartesian Forces: Max 0.015993108 RMS 0.005623649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009779117 RMS 0.002247036 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.98D-02 DEPred=-2.26D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 7.98D-01 DXNew= 1.4270D+00 2.3951D+00 Trust test= 8.79D-01 RLast= 7.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00616 0.00961 0.01031 0.01511 Eigenvalues --- 0.01619 0.02681 0.02681 0.02682 0.02683 Eigenvalues --- 0.03253 0.04769 0.05171 0.06866 0.07624 Eigenvalues --- 0.07718 0.08952 0.10710 0.12102 0.12945 Eigenvalues --- 0.14115 0.14505 0.15248 0.15777 0.16000 Eigenvalues --- 0.16000 0.16000 0.18528 0.21128 0.23940 Eigenvalues --- 0.24979 0.25427 0.27074 0.27650 0.28296 Eigenvalues --- 0.29254 0.29829 0.30734 0.31444 0.31539 Eigenvalues --- 0.31588 0.34005 0.37229 0.37230 0.37230 Eigenvalues --- 0.37300 0.44007 0.50642 0.53907 0.62294 Eigenvalues --- 0.67723 RFO step: Lambda=-6.26313938D-03 EMin= 4.97930077D-03 Quartic linear search produced a step of 0.63309. Iteration 1 RMS(Cart)= 0.04865895 RMS(Int)= 0.01742634 Iteration 2 RMS(Cart)= 0.01274012 RMS(Int)= 0.00513216 Iteration 3 RMS(Cart)= 0.00034068 RMS(Int)= 0.00511851 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00511851 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00511851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81401 0.00292 -0.02117 0.03152 0.01284 2.82686 R2 2.10190 -0.00167 -0.02261 0.01023 -0.01238 2.08952 R3 2.85350 0.00164 -0.01665 0.02710 0.01027 2.86377 R4 3.49118 0.00978 0.01423 0.03173 0.04515 3.53633 R5 2.85418 0.00250 0.00098 0.00513 0.00735 2.86153 R6 2.09122 0.00020 0.00026 0.00015 0.00041 2.09162 R7 2.87900 0.00070 -0.00053 0.00268 0.00139 2.88039 R8 2.73460 0.00241 -0.00355 0.00932 0.00481 2.73941 R9 2.05303 -0.00105 -0.00720 -0.00128 -0.00848 2.04454 R10 2.55084 -0.00021 -0.05246 0.02465 -0.02349 2.52735 R11 2.05471 -0.00251 -0.00687 -0.00889 -0.01576 2.03896 R12 2.79636 -0.00059 -0.00555 0.00448 -0.00231 2.79405 R13 2.52642 -0.00335 -0.00161 -0.01111 -0.01272 2.51370 R14 2.52784 -0.00210 0.00230 -0.01013 -0.00783 2.52001 R15 2.04515 -0.00032 -0.00176 0.00034 -0.00142 2.04373 R16 2.04375 -0.00040 -0.00216 0.00033 -0.00183 2.04192 R17 2.04328 -0.00040 -0.00146 -0.00021 -0.00167 2.04160 R18 2.04165 -0.00045 -0.00211 0.00009 -0.00202 2.03963 R19 3.19780 0.00648 0.01110 0.01340 0.02145 3.21925 R20 2.76332 -0.00605 0.03462 -0.05565 -0.02103 2.74230 A1 1.98498 0.00047 0.01077 0.00255 0.01048 1.99547 A2 1.93713 -0.00074 0.01253 -0.01404 -0.00107 1.93606 A3 1.78765 0.00125 -0.00790 0.02088 0.01598 1.80364 A4 1.90287 0.00218 0.01388 0.03197 0.04475 1.94762 A5 1.99112 -0.00160 -0.00772 -0.03833 -0.04703 1.94409 A6 1.85427 -0.00188 -0.02384 -0.00597 -0.02989 1.82438 A7 2.01554 -0.00067 0.00189 -0.01222 -0.01173 2.00382 A8 1.92411 -0.00055 0.00239 -0.01323 -0.01024 1.91387 A9 1.81358 0.00302 0.00391 0.03379 0.03987 1.85345 A10 1.96288 0.00078 0.00614 0.01072 0.01692 1.97980 A11 1.84593 -0.00200 -0.01208 -0.01660 -0.02988 1.81605 A12 1.88981 -0.00048 -0.00362 0.00007 -0.00351 1.88630 A13 2.10451 -0.00319 0.01494 -0.01632 -0.02687 2.07764 A14 2.01597 0.00075 0.01777 -0.00441 0.00962 2.02559 A15 2.12568 0.00356 0.04148 0.03717 0.05371 2.17939 A16 2.01340 -0.00031 0.00263 -0.00662 -0.00527 2.00813 A17 2.10245 -0.00329 0.01501 -0.01269 -0.01983 2.08262 A18 2.12168 0.00469 0.04854 0.04026 0.06789 2.18957 A19 1.96430 0.00055 -0.00379 -0.00015 -0.00537 1.95894 A20 2.13186 -0.00068 0.00005 -0.00039 -0.00019 2.13167 A21 2.18638 0.00015 0.00391 0.00208 0.00612 2.19250 A22 1.96075 0.00057 0.00518 -0.00096 0.00368 1.96443 A23 2.13366 0.00087 -0.00176 0.00716 0.00555 2.13921 A24 2.18859 -0.00144 -0.00340 -0.00577 -0.00905 2.17954 A25 2.14668 0.00050 0.00487 0.00084 0.00570 2.15239 A26 2.14989 0.00055 0.00504 0.00126 0.00629 2.15618 A27 1.98650 -0.00105 -0.00996 -0.00207 -0.01204 1.97446 A28 2.14637 0.00054 0.00538 0.00084 0.00622 2.15259 A29 2.15213 0.00058 0.00543 0.00127 0.00669 2.15882 A30 1.98458 -0.00113 -0.01080 -0.00221 -0.01302 1.97156 A31 2.03967 -0.00077 -0.01678 0.00769 -0.00888 2.03080 A32 1.69864 -0.00149 0.00637 -0.01019 -0.00497 1.69367 A33 1.88338 -0.00092 0.00931 -0.02035 -0.01094 1.87245 A34 1.96598 0.00015 0.00557 -0.01237 -0.00676 1.95921 D1 -0.38400 0.00616 0.18992 0.10376 0.28979 -0.09421 D2 3.04148 0.00136 0.00315 0.03595 0.04021 3.08169 D3 -2.53727 0.00351 0.15511 0.07045 0.22212 -2.31514 D4 0.88822 -0.00130 -0.03166 0.00264 -0.02746 0.86076 D5 1.77310 0.00531 0.18124 0.07227 0.24866 2.02176 D6 -1.08460 0.00050 -0.00553 0.00446 -0.00093 -1.08553 D7 -0.88042 0.00109 0.02575 0.00359 0.02644 -0.85398 D8 2.24126 0.00101 0.02689 0.02586 0.05071 2.29197 D9 -3.08012 -0.00056 -0.00553 -0.01296 -0.02074 -3.10086 D10 0.04157 -0.00065 -0.00439 0.00931 0.00352 0.04508 D11 1.04986 0.00124 0.01010 0.01841 0.02913 1.07899 D12 -2.11164 0.00116 0.01124 0.04068 0.05339 -2.05824 D13 0.99243 -0.00125 -0.01908 -0.00360 -0.02134 0.97109 D14 3.02938 -0.00201 -0.00766 -0.02773 -0.03404 2.99534 D15 -3.13776 -0.00071 -0.01560 -0.00765 -0.02399 3.12143 D16 -1.10082 -0.00147 -0.00419 -0.03178 -0.03669 -1.13751 D17 -1.04090 -0.00024 -0.01978 0.00526 -0.01517 -1.05607 D18 0.99605 -0.00100 -0.00837 -0.01886 -0.02787 0.96818 D19 -3.13680 -0.00055 -0.01195 -0.02663 -0.03996 3.10642 D20 0.31984 -0.00509 -0.17764 -0.10426 -0.27818 0.04167 D21 -0.88840 -0.00053 0.00031 -0.03411 -0.03553 -0.92394 D22 2.56824 -0.00507 -0.16538 -0.11174 -0.27375 2.29450 D23 1.13322 0.00027 -0.00074 -0.02213 -0.02312 1.11010 D24 -1.69332 -0.00427 -0.16644 -0.09977 -0.26133 -1.95465 D25 0.84094 0.00066 -0.01535 0.04358 0.03068 0.87162 D26 -2.26410 0.00034 -0.01976 -0.00030 -0.01817 -2.28227 D27 3.11761 -0.00007 -0.00574 0.02448 0.01990 3.13751 D28 0.01257 -0.00039 -0.01014 -0.01939 -0.02895 -0.01638 D29 -1.13229 -0.00238 -0.01926 0.01035 -0.00931 -1.14160 D30 2.04586 -0.00269 -0.02367 -0.03352 -0.05816 1.98769 D31 -1.02900 0.00034 -0.00623 0.01234 0.00492 -1.02408 D32 3.12424 0.00057 -0.00464 0.01756 0.01356 3.13780 D33 1.01664 0.00101 -0.00316 0.01408 0.01174 1.02839 D34 0.01398 0.00076 0.02135 0.00900 0.03021 0.04418 D35 2.83672 0.00376 0.17731 0.07701 0.26680 3.10352 D36 -2.83996 -0.00291 -0.15839 -0.05009 -0.22090 -3.06085 D37 -0.01721 0.00010 -0.00243 0.01792 0.01570 -0.00151 D38 0.01985 -0.00054 -0.00275 -0.02215 -0.02525 -0.00540 D39 -3.10109 -0.00048 -0.00396 -0.04543 -0.05037 3.13172 D40 3.12353 -0.00023 0.00170 0.02329 0.02547 -3.13418 D41 0.00259 -0.00018 0.00049 0.00000 0.00035 0.00294 D42 3.12483 0.00032 0.00565 0.02809 0.03424 -3.12412 D43 -0.03429 0.00023 0.00005 0.03080 0.03136 -0.00293 D44 0.02459 -0.00004 0.00088 -0.02149 -0.02112 0.00347 D45 -3.13453 -0.00013 -0.00472 -0.01877 -0.02400 3.12466 D46 -3.13870 -0.00017 -0.00052 -0.02166 -0.02255 3.12193 D47 0.01974 0.00002 -0.00074 -0.01436 -0.01547 0.00426 D48 -0.01970 -0.00024 0.00088 0.00370 0.00494 -0.01476 D49 3.13874 -0.00005 0.00066 0.01099 0.01202 -3.13243 D50 0.02501 -0.00010 0.01738 -0.01194 0.00543 0.03044 D51 -1.94594 0.00165 0.00209 0.02010 0.02229 -1.92366 Item Value Threshold Converged? Maximum Force 0.009779 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.294831 0.001800 NO RMS Displacement 0.059207 0.001200 NO Predicted change in Energy=-6.826902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425587 0.247639 -0.000226 2 6 0 -3.307972 2.731599 0.059165 3 6 0 -1.827340 1.167414 -1.017013 4 1 0 -1.046454 0.795277 -1.666856 5 6 0 -2.288615 2.422766 -1.017173 6 1 0 -1.941600 3.216945 -1.659849 7 1 0 -3.660875 3.780513 0.077388 8 1 0 -2.067831 -0.796656 -0.064136 9 6 0 -4.439672 1.712190 0.001203 10 6 0 -3.938991 0.321298 -0.027657 11 6 0 -5.719341 2.075243 -0.005624 12 1 0 -6.537368 1.368246 -0.030560 13 1 0 -6.048318 3.103817 0.031492 14 6 0 -4.709981 -0.766021 -0.067961 15 1 0 -5.789697 -0.728466 -0.070131 16 1 0 -4.323686 -1.773774 -0.080278 17 8 0 -2.620850 2.569378 1.325255 18 16 0 -1.946707 1.034595 1.628672 19 8 0 -2.653397 0.321283 2.676355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.636701 0.000000 3 C 1.495908 2.407718 0.000000 4 H 2.231495 3.441359 1.081927 0.000000 5 C 2.405019 1.514256 1.337416 2.147969 0.000000 6 H 3.435895 2.248899 2.151016 2.581823 1.078969 7 H 3.743416 1.106840 3.374589 4.334653 2.219153 8 H 1.105724 3.741890 2.196220 2.479147 3.364773 9 C 2.490271 1.524237 2.856190 3.890640 2.483758 10 C 1.515444 2.493045 2.480686 3.358333 2.849395 11 C 3.766826 2.499940 4.122467 5.121902 3.593590 12 H 4.261857 3.506534 4.816408 5.758115 4.487463 13 H 4.613343 2.765648 4.760847 5.764753 3.962183 14 C 2.500110 3.770297 3.598400 4.291334 4.114897 15 H 3.503555 4.260015 4.493463 5.231603 4.804656 16 H 2.774040 4.620553 3.969862 4.456176 4.757125 17 O 2.680579 1.449633 2.842777 3.818231 2.370410 18 S 1.871346 2.682576 2.651704 3.424650 3.007393 19 O 2.687268 3.617703 3.878051 4.655150 4.265143 6 7 8 9 10 6 H 0.000000 7 H 2.508288 0.000000 8 H 4.321022 4.848536 0.000000 9 C 3.356151 2.211400 3.453145 0.000000 10 C 3.877937 3.471967 2.179999 1.478545 0.000000 11 C 4.279168 2.674345 4.645940 1.330190 2.499291 12 H 5.214725 3.755649 4.966356 2.125943 2.801369 13 H 4.442811 2.481916 5.573788 2.127271 3.492158 14 C 5.105101 4.668268 2.642331 2.493869 1.333534 15 H 5.735968 4.988441 3.722495 2.790064 2.128126 16 H 5.751231 5.595917 2.458435 3.488845 2.130748 17 O 3.129149 2.026246 3.683263 2.407488 2.936279 18 S 3.946777 3.589557 2.496748 3.053304 2.687269 19 O 5.262527 4.442513 3.017113 3.504546 2.994067 11 12 13 14 15 11 C 0.000000 12 H 1.081497 0.000000 13 H 1.080540 1.804225 0.000000 14 C 3.015871 2.809953 4.095935 0.000000 15 H 2.805334 2.226383 3.842344 1.080371 0.000000 16 H 4.094919 3.843846 5.174721 1.079325 1.800544 17 O 3.408233 4.315098 3.702294 4.174974 4.781681 18 S 4.241065 4.892703 4.863730 3.708971 4.556631 19 O 4.435020 4.848583 5.124771 3.597644 4.299016 16 17 18 19 16 H 0.000000 17 O 4.872181 0.000000 18 S 4.056782 1.703552 0.000000 19 O 3.844237 2.623064 1.451160 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 0.462605 0.415896 1.149630 2 6 0 -0.474744 -1.405871 -0.510109 3 6 0 0.396182 -0.976226 1.693070 4 1 0 0.777071 -1.170794 2.686867 5 6 0 -0.105807 -1.904357 0.871328 6 1 0 -0.192245 -2.956559 1.093982 7 1 0 -0.856973 -2.184213 -1.197988 8 1 0 0.825874 1.170103 1.872010 9 6 0 -1.396038 -0.197523 -0.390051 10 6 0 -0.863291 0.822275 0.538544 11 6 0 -2.533873 -0.104682 -1.072779 12 1 0 -3.193829 0.750106 -1.014213 13 1 0 -2.884355 -0.865503 -1.755333 14 6 0 -1.458860 1.981403 0.821441 15 1 0 -2.394890 2.291264 0.379813 16 1 0 -1.048273 2.716317 1.496913 17 8 0 0.762596 -0.968695 -1.125984 18 16 0 1.622524 0.254744 -0.310012 19 8 0 1.593679 1.517181 -1.025055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3672437 1.1144365 0.9622558 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 352.7511542321 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 -0.021008 0.001218 0.017991 Ang= -3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317891483455E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9991 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 -0.003379412 -0.000792827 -0.003747187 2 6 0.000746219 0.000578598 0.001544261 3 6 0.001257124 -0.007255259 0.001572335 4 1 -0.000608701 -0.001623627 -0.001157154 5 6 -0.000745198 0.006274883 0.001711055 6 1 -0.001546054 0.000810554 -0.001080483 7 1 0.001277998 0.001083978 0.000869008 8 1 0.001620937 0.001180581 0.000617361 9 6 0.003840082 0.000558688 0.000143272 10 6 0.005464302 -0.000594467 -0.001153773 11 6 -0.004174799 0.001403251 0.000400893 12 1 -0.000578886 -0.000108152 -0.000279827 13 1 -0.000382142 0.000389549 -0.000187174 14 6 -0.000916954 -0.002212487 0.000449813 15 1 -0.000356766 -0.000171107 -0.000089157 16 1 0.000081121 -0.000403367 -0.000134020 17 8 -0.002022095 0.000739332 -0.002270164 18 16 0.003164831 0.001417346 0.000084613 19 8 -0.002741608 -0.001275468 0.002706329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007255259 RMS 0.002123218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007292036 RMS 0.001308086 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.08D-03 DEPred=-6.83D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 2.4000D+00 2.3084D+00 Trust test= 1.04D+00 RLast= 7.69D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00593 0.00936 0.00967 0.01447 Eigenvalues --- 0.01579 0.02681 0.02682 0.02684 0.02688 Eigenvalues --- 0.03220 0.04699 0.04912 0.06920 0.07753 Eigenvalues --- 0.07818 0.09072 0.10485 0.11854 0.13069 Eigenvalues --- 0.14189 0.15131 0.15880 0.15978 0.16000 Eigenvalues --- 0.16000 0.16001 0.18377 0.20874 0.23697 Eigenvalues --- 0.25012 0.25359 0.27067 0.27590 0.28298 Eigenvalues --- 0.29283 0.29856 0.30863 0.31456 0.31555 Eigenvalues --- 0.31588 0.34706 0.37229 0.37230 0.37230 Eigenvalues --- 0.37392 0.44286 0.50846 0.53925 0.62776 Eigenvalues --- 0.68189 RFO step: Lambda=-7.99923987D-04 EMin= 4.45843789D-03 Quartic linear search produced a step of 0.15903. Iteration 1 RMS(Cart)= 0.02272976 RMS(Int)= 0.00078222 Iteration 2 RMS(Cart)= 0.00048222 RMS(Int)= 0.00064282 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00064282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82686 -0.00220 0.00204 -0.01100 -0.00887 2.81798 R2 2.08952 -0.00063 -0.00197 -0.00281 -0.00477 2.08474 R3 2.86377 -0.00290 0.00163 -0.01429 -0.01269 2.85108 R4 3.53633 0.00253 0.00718 0.00463 0.01163 3.54796 R5 2.86153 -0.00038 0.00117 -0.00195 -0.00039 2.86114 R6 2.09162 0.00063 0.00006 0.00207 0.00214 2.09376 R7 2.88039 0.00068 0.00022 0.00437 0.00452 2.88492 R8 2.73941 -0.00215 0.00076 -0.01237 -0.01166 2.72775 R9 2.04454 0.00081 -0.00135 0.00151 0.00016 2.04471 R10 2.52735 0.00729 -0.00373 0.01150 0.00831 2.53566 R11 2.03896 0.00074 -0.00251 0.00129 -0.00122 2.03774 R12 2.79405 0.00358 -0.00037 0.01240 0.01191 2.80595 R13 2.51370 0.00540 -0.00202 0.01024 0.00822 2.52191 R14 2.52001 0.00296 -0.00124 0.00540 0.00416 2.52417 R15 2.04373 0.00052 -0.00023 0.00141 0.00118 2.04492 R16 2.04192 0.00048 -0.00029 0.00130 0.00101 2.04294 R17 2.04160 0.00035 -0.00027 0.00095 0.00069 2.04229 R18 2.03963 0.00041 -0.00032 0.00112 0.00080 2.04042 R19 3.21925 0.00146 0.00341 0.00037 0.00338 3.22263 R20 2.74230 0.00392 -0.00334 0.01415 0.01080 2.75310 A1 1.99547 -0.00064 0.00167 -0.00500 -0.00336 1.99210 A2 1.93606 0.00005 -0.00017 -0.01035 -0.01068 1.92538 A3 1.80364 0.00075 0.00254 0.01625 0.01908 1.82272 A4 1.94762 0.00053 0.00712 0.00878 0.01577 1.96340 A5 1.94409 0.00009 -0.00748 -0.00819 -0.01579 1.92830 A6 1.82438 -0.00078 -0.00475 -0.00100 -0.00558 1.81880 A7 2.00382 -0.00026 -0.00187 -0.00141 -0.00346 2.00035 A8 1.91387 -0.00101 -0.00163 -0.00515 -0.00665 1.90722 A9 1.85345 0.00110 0.00634 0.00294 0.00959 1.86303 A10 1.97980 0.00126 0.00269 0.01321 0.01593 1.99573 A11 1.81605 -0.00050 -0.00475 -0.00929 -0.01420 1.80185 A12 1.88630 -0.00058 -0.00056 -0.00111 -0.00169 1.88461 A13 2.07764 -0.00084 -0.00427 -0.00608 -0.01259 2.06505 A14 2.02559 -0.00030 0.00153 -0.00048 0.00072 2.02631 A15 2.17939 0.00114 0.00854 0.00605 0.01238 2.19177 A16 2.00813 -0.00050 -0.00084 0.00148 -0.00010 2.00804 A17 2.08262 -0.00071 -0.00315 -0.00450 -0.01075 2.07187 A18 2.18957 0.00123 0.01080 0.00602 0.01371 2.20328 A19 1.95894 -0.00008 -0.00085 0.00080 -0.00028 1.95866 A20 2.13167 -0.00028 -0.00003 -0.00144 -0.00145 2.13022 A21 2.19250 0.00036 0.00097 0.00080 0.00178 2.19428 A22 1.96443 0.00061 0.00059 -0.00178 -0.00134 1.96309 A23 2.13921 -0.00122 0.00088 -0.00303 -0.00212 2.13709 A24 2.17954 0.00062 -0.00144 0.00479 0.00339 2.18293 A25 2.15239 0.00023 0.00091 0.00153 0.00240 2.15478 A26 2.15618 0.00014 0.00100 0.00092 0.00189 2.15807 A27 1.97446 -0.00037 -0.00191 -0.00218 -0.00414 1.97032 A28 2.15259 0.00021 0.00099 0.00133 0.00231 2.15490 A29 2.15882 -0.00003 0.00106 -0.00026 0.00080 2.15962 A30 1.97156 -0.00017 -0.00207 -0.00092 -0.00300 1.96856 A31 2.03080 0.00090 -0.00141 0.00076 -0.00052 2.03028 A32 1.69367 0.00000 -0.00079 0.00160 0.00053 1.69421 A33 1.87245 -0.00002 -0.00174 -0.00130 -0.00306 1.86939 A34 1.95921 -0.00047 -0.00108 -0.00630 -0.00720 1.95201 D1 -0.09421 0.00110 0.04609 0.02577 0.07131 -0.02290 D2 3.08169 0.00108 0.00639 0.04110 0.04763 3.12932 D3 -2.31514 0.00086 0.03532 0.02673 0.06161 -2.25353 D4 0.86076 0.00084 -0.00437 0.04206 0.03793 0.89869 D5 2.02176 0.00136 0.03954 0.02388 0.06285 2.08460 D6 -1.08553 0.00134 -0.00015 0.03921 0.03917 -1.04636 D7 -0.85398 -0.00096 0.00421 -0.01446 -0.01050 -0.86447 D8 2.29197 -0.00060 0.00806 -0.00957 -0.00167 2.29030 D9 -3.10086 -0.00056 -0.00330 -0.00640 -0.00993 -3.11079 D10 0.04508 -0.00020 0.00056 -0.00151 -0.00110 0.04398 D11 1.07899 -0.00047 0.00463 -0.00064 0.00412 1.08311 D12 -2.05824 -0.00011 0.00849 0.00425 0.01294 -2.04530 D13 0.97109 -0.00015 -0.00339 -0.00764 -0.01119 0.95990 D14 2.99534 -0.00066 -0.00541 -0.01421 -0.01967 2.97567 D15 3.12143 -0.00040 -0.00382 -0.00795 -0.01204 3.10939 D16 -1.13751 -0.00092 -0.00583 -0.01451 -0.02052 -1.15802 D17 -1.05607 -0.00020 -0.00241 -0.00239 -0.00487 -1.06095 D18 0.96818 -0.00071 -0.00443 -0.00896 -0.01335 0.95483 D19 3.10642 -0.00061 -0.00636 0.01297 0.00625 3.11267 D20 0.04167 -0.00096 -0.04424 -0.02748 -0.07089 -0.02922 D21 -0.92394 0.00002 -0.00565 0.02549 0.01948 -0.90445 D22 2.29450 -0.00033 -0.04353 -0.01496 -0.05766 2.23684 D23 1.11010 -0.00057 -0.00368 0.02319 0.01933 1.12943 D24 -1.95465 -0.00092 -0.04156 -0.01726 -0.05781 -2.01246 D25 0.87162 0.00052 0.00488 0.00053 0.00578 0.87740 D26 -2.28227 0.00035 -0.00289 0.01428 0.01168 -2.27059 D27 3.13751 0.00034 0.00317 0.00507 0.00846 -3.13721 D28 -0.01638 0.00017 -0.00460 0.01882 0.01436 -0.00202 D29 -1.14160 0.00007 -0.00148 0.00039 -0.00114 -1.14274 D30 1.98769 -0.00010 -0.00925 0.01413 0.00476 1.99246 D31 -1.02408 0.00031 0.00078 0.00423 0.00489 -1.01920 D32 3.13780 0.00033 0.00216 0.00904 0.01140 -3.13398 D33 1.02839 -0.00059 0.00187 -0.00080 0.00128 1.02967 D34 0.04418 0.00003 0.00480 -0.04117 -0.03647 0.00771 D35 3.10352 0.00030 0.04243 0.00158 0.04610 -3.13356 D36 -3.06085 0.00005 -0.03513 -0.02456 -0.06153 -3.12238 D37 -0.00151 0.00033 0.00250 0.01819 0.02105 0.01954 D38 -0.00540 -0.00017 -0.00401 -0.00315 -0.00715 -0.01255 D39 3.13172 -0.00054 -0.00801 -0.00820 -0.01627 3.11545 D40 -3.13418 0.00002 0.00405 -0.01745 -0.01328 3.13572 D41 0.00294 -0.00036 0.00005 -0.02250 -0.02240 -0.01946 D42 -3.12412 -0.00014 0.00544 -0.01788 -0.01237 -3.13649 D43 -0.00293 0.00027 0.00499 -0.00059 0.00447 0.00154 D44 0.00347 -0.00033 -0.00336 -0.00223 -0.00566 -0.00219 D45 3.12466 0.00007 -0.00382 0.01506 0.01117 3.13583 D46 3.12193 -0.00013 -0.00359 0.00049 -0.00314 3.11879 D47 0.00426 -0.00031 -0.00246 -0.00737 -0.00987 -0.00561 D48 -0.01476 0.00027 0.00079 0.00601 0.00684 -0.00792 D49 -3.13243 0.00009 0.00191 -0.00185 0.00011 -3.13232 D50 0.03044 0.00007 0.00086 -0.00240 -0.00165 0.02879 D51 -1.92366 0.00023 0.00354 0.00015 0.00364 -1.92002 Item Value Threshold Converged? Maximum Force 0.007292 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.108138 0.001800 NO RMS Displacement 0.022790 0.001200 NO Predicted change in Energy=-5.392962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420795 0.249310 0.000153 2 6 0 -3.298315 2.737182 0.075258 3 6 0 -1.840490 1.163360 -1.025260 4 1 0 -1.103678 0.764731 -1.710061 5 6 0 -2.280836 2.430669 -1.003229 6 1 0 -1.978470 3.222250 -1.670129 7 1 0 -3.635356 3.792219 0.105226 8 1 0 -2.045669 -0.786687 -0.054944 9 6 0 -4.431201 1.716345 0.004073 10 6 0 -3.927610 0.319869 -0.027903 11 6 0 -5.714318 2.082621 -0.016958 12 1 0 -6.535025 1.378806 -0.062514 13 1 0 -6.044060 3.111750 0.012853 14 6 0 -4.695677 -0.772440 -0.061320 15 1 0 -5.775972 -0.741608 -0.061207 16 1 0 -4.305997 -1.779312 -0.075855 17 8 0 -2.625799 2.568923 1.341352 18 16 0 -1.953311 1.030883 1.641983 19 8 0 -2.681704 0.314417 2.680546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639165 0.000000 3 C 1.491212 2.411081 0.000000 4 H 2.219299 3.448820 1.082012 0.000000 5 C 2.405139 1.514050 1.341813 2.158857 0.000000 6 H 3.438585 2.241352 2.161926 2.608880 1.078323 7 H 3.746786 1.107970 3.377934 4.344001 2.217479 8 H 1.103198 3.742156 2.187760 2.456350 3.362429 9 C 2.488763 1.526632 2.842024 3.862153 2.479714 10 C 1.508728 2.500011 2.462167 3.316949 2.849316 11 C 3.769433 2.504800 4.107099 5.085414 3.589244 12 H 4.266917 3.512899 4.797078 5.708855 4.482130 13 H 4.617551 2.771878 4.748042 5.734483 3.957038 14 C 2.494562 3.780042 3.581702 4.240718 4.120504 15 H 3.498985 4.273100 4.477311 5.178620 4.813182 16 H 2.770392 4.630008 3.954670 4.404274 4.762903 17 O 2.687275 1.443463 2.862371 3.857859 2.373852 18 S 1.877499 2.678642 2.672913 3.468272 3.010618 19 O 2.693848 3.610752 3.893757 4.687257 4.267249 6 7 8 9 10 6 H 0.000000 7 H 2.494398 0.000000 8 H 4.322605 4.849654 0.000000 9 C 3.329653 2.225500 3.458239 0.000000 10 C 3.862625 3.487169 2.183323 1.484847 0.000000 11 C 4.241261 2.694391 4.657613 1.334538 2.509928 12 H 5.171548 3.776345 4.984349 2.131770 2.814455 13 H 4.401552 2.504681 5.584759 2.132732 3.503658 14 C 5.092055 4.689150 2.650053 2.503652 1.335733 15 H 5.720299 5.016525 3.730580 2.802536 2.131733 16 H 5.742361 5.614669 2.468770 3.498812 2.133550 17 O 3.148792 2.010887 3.680532 2.403057 2.937314 18 S 3.971500 3.579927 2.488304 3.048369 2.681775 19 O 5.280001 4.431347 3.016601 3.491368 2.981276 11 12 13 14 15 11 C 0.000000 12 H 1.082123 0.000000 13 H 1.081076 1.802726 0.000000 14 C 3.031661 2.830382 4.112246 0.000000 15 H 2.825248 2.252181 3.863382 1.080735 0.000000 16 H 4.111126 3.865546 5.191456 1.079746 1.799408 17 O 3.408878 4.320795 3.707301 4.173319 4.780207 18 S 4.243044 4.900865 4.870144 3.697808 4.544813 19 O 4.427169 4.848236 5.123192 3.571439 4.266954 16 17 18 19 16 H 0.000000 17 O 4.872236 0.000000 18 S 4.047629 1.705341 0.000000 19 O 3.823582 2.622854 1.456877 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 0.463498 0.407365 1.156162 2 6 0 -0.486633 -1.402645 -0.513061 3 6 0 0.342368 -0.972001 1.709688 4 1 0 0.656834 -1.144894 2.730456 5 6 0 -0.144291 -1.902597 0.874454 6 1 0 -0.306115 -2.943590 1.104518 7 1 0 -0.860618 -2.182676 -1.205365 8 1 0 0.855178 1.148503 1.873341 9 6 0 -1.389874 -0.177226 -0.398575 10 6 0 -0.841921 0.839067 0.535056 11 6 0 -2.529670 -0.070945 -1.084548 12 1 0 -3.184381 0.788538 -1.024266 13 1 0 -2.895007 -0.831267 -1.760686 14 6 0 -1.407913 2.018732 0.803806 15 1 0 -2.331507 2.353102 0.353074 16 1 0 -0.985796 2.745952 1.481169 17 8 0 0.753725 -0.986528 -1.122933 18 16 0 1.630325 0.225131 -0.303396 19 8 0 1.612878 1.489745 -1.026542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3609473 1.1163956 0.9643893 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 352.6744458708 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.002342 0.003259 0.009449 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) = -0.322416779991E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9991 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 -0.001241911 -0.000194123 0.000079544 2 6 0.000267072 0.000260001 0.001404164 3 6 0.001804632 0.000025357 0.000504233 4 1 0.000366304 0.000325064 -0.000842763 5 6 -0.002770153 -0.000205830 -0.001877163 6 1 0.000845061 0.000321790 -0.000308773 7 1 -0.000298578 0.000299912 -0.000132911 8 1 0.001057099 -0.000583371 0.000269070 9 6 -0.001149107 0.000041233 -0.000516130 10 6 -0.001580214 0.000126206 0.000200343 11 6 0.001438773 -0.000644501 -0.000704663 12 1 0.000238622 -0.000113785 0.000219438 13 1 0.000264856 -0.000019874 0.000272699 14 6 -0.000287574 0.000495676 -0.000152633 15 1 0.000008368 0.000178879 0.000026018 16 1 0.000229803 0.000023176 0.000062975 17 8 0.000667757 -0.001064729 0.000882463 18 16 0.000083867 -0.000366006 0.001684769 19 8 0.000055323 0.001094926 -0.001070680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002770153 RMS 0.000811678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077639 RMS 0.000473476 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -4.53D-04 DEPred=-5.39D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 3.8823D+00 6.3917D-01 Trust test= 8.39D-01 RLast= 2.13D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00612 0.00953 0.01019 0.01370 Eigenvalues --- 0.01640 0.02681 0.02682 0.02683 0.02719 Eigenvalues --- 0.03169 0.04653 0.04915 0.06799 0.07774 Eigenvalues --- 0.07830 0.09062 0.10526 0.11573 0.13204 Eigenvalues --- 0.14520 0.15126 0.15925 0.15999 0.16000 Eigenvalues --- 0.16001 0.16062 0.18358 0.20806 0.23747 Eigenvalues --- 0.25029 0.25310 0.27200 0.27597 0.28358 Eigenvalues --- 0.29314 0.29981 0.30855 0.31420 0.31544 Eigenvalues --- 0.31601 0.35839 0.37229 0.37230 0.37231 Eigenvalues --- 0.37620 0.44285 0.51742 0.54247 0.62300 Eigenvalues --- 0.68830 RFO step: Lambda=-2.10007760D-04 EMin= 4.42408101D-03 Quartic linear search produced a step of -0.12972. Iteration 1 RMS(Cart)= 0.00959395 RMS(Int)= 0.00014592 Iteration 2 RMS(Cart)= 0.00012757 RMS(Int)= 0.00008840 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81798 0.00139 0.00115 0.00214 0.00338 2.82136 R2 2.08474 0.00089 0.00062 0.00200 0.00262 2.08736 R3 2.85108 0.00104 0.00165 0.00063 0.00230 2.85338 R4 3.54796 0.00081 -0.00151 0.00338 0.00187 3.54983 R5 2.86114 0.00065 0.00005 0.00121 0.00123 2.86237 R6 2.09376 0.00037 -0.00028 0.00168 0.00140 2.09516 R7 2.88492 -0.00015 -0.00059 -0.00060 -0.00124 2.88367 R8 2.72775 0.00094 0.00151 -0.00022 0.00128 2.72903 R9 2.04471 0.00066 -0.00002 0.00202 0.00200 2.04670 R10 2.53566 0.00059 -0.00108 0.00477 0.00376 2.53942 R11 2.03774 0.00066 0.00016 0.00166 0.00182 2.03956 R12 2.80595 -0.00093 -0.00154 0.00114 -0.00045 2.80550 R13 2.52191 -0.00208 -0.00107 -0.00074 -0.00181 2.52010 R14 2.52417 -0.00054 -0.00054 0.00022 -0.00032 2.52385 R15 2.04492 -0.00012 -0.00015 0.00019 0.00003 2.04495 R16 2.04294 -0.00009 -0.00013 0.00021 0.00008 2.04302 R17 2.04229 0.00000 -0.00009 0.00029 0.00020 2.04249 R18 2.04042 0.00006 -0.00010 0.00051 0.00040 2.04083 R19 3.22263 -0.00059 -0.00044 -0.00071 -0.00117 3.22146 R20 2.75310 -0.00133 -0.00140 0.00031 -0.00109 2.75201 A1 1.99210 -0.00010 0.00044 -0.00052 -0.00010 1.99201 A2 1.92538 -0.00026 0.00138 -0.00132 0.00006 1.92545 A3 1.82272 0.00028 -0.00247 0.00197 -0.00053 1.82219 A4 1.96340 0.00046 -0.00205 0.00777 0.00571 1.96910 A5 1.92830 -0.00031 0.00205 -0.00904 -0.00700 1.92130 A6 1.81880 -0.00009 0.00072 0.00054 0.00129 1.82009 A7 2.00035 -0.00007 0.00045 -0.00042 0.00007 2.00042 A8 1.90722 -0.00046 0.00086 -0.01226 -0.01148 1.89574 A9 1.86303 0.00052 -0.00124 0.01169 0.01041 1.87344 A10 1.99573 -0.00001 -0.00207 0.00375 0.00166 1.99739 A11 1.80185 0.00017 0.00184 -0.00201 -0.00019 1.80165 A12 1.88461 -0.00006 0.00022 0.00110 0.00140 1.88601 A13 2.06505 0.00092 0.00163 0.00223 0.00340 2.06846 A14 2.02631 -0.00043 -0.00009 -0.00132 -0.00180 2.02451 A15 2.19177 -0.00049 -0.00161 -0.00034 -0.00239 2.18938 A16 2.00804 0.00002 0.00001 -0.00036 -0.00061 2.00743 A17 2.07187 0.00046 0.00139 0.00040 0.00165 2.07352 A18 2.20328 -0.00048 -0.00178 -0.00002 -0.00194 2.20134 A19 1.95866 0.00054 0.00004 0.00015 0.00009 1.95875 A20 2.13022 0.00000 0.00019 0.00053 0.00077 2.13099 A21 2.19428 -0.00054 -0.00023 -0.00065 -0.00084 2.19345 A22 1.96309 -0.00015 0.00017 0.00037 0.00053 1.96361 A23 2.13709 0.00059 0.00027 0.00054 0.00083 2.13792 A24 2.18293 -0.00044 -0.00044 -0.00096 -0.00139 2.18153 A25 2.15478 -0.00015 -0.00031 -0.00035 -0.00067 2.15411 A26 2.15807 -0.00019 -0.00024 -0.00072 -0.00097 2.15710 A27 1.97032 0.00034 0.00054 0.00105 0.00158 1.97190 A28 2.15490 -0.00009 -0.00030 -0.00007 -0.00037 2.15453 A29 2.15962 -0.00018 -0.00010 -0.00107 -0.00117 2.15845 A30 1.96856 0.00027 0.00039 0.00114 0.00153 1.97009 A31 2.03028 0.00012 0.00007 0.00386 0.00386 2.03414 A32 1.69421 0.00006 -0.00007 -0.00264 -0.00277 1.69143 A33 1.86939 -0.00010 0.00040 -0.00021 0.00021 1.86960 A34 1.95201 -0.00049 0.00093 -0.00476 -0.00381 1.94820 D1 -0.02290 0.00030 -0.00925 0.04158 0.03240 0.00950 D2 3.12932 0.00004 -0.00618 -0.01376 -0.01995 3.10937 D3 -2.25353 -0.00003 -0.00799 0.03251 0.02462 -2.22892 D4 0.89869 -0.00028 -0.00492 -0.02283 -0.02774 0.87095 D5 2.08460 0.00004 -0.00815 0.03147 0.02338 2.10798 D6 -1.04636 -0.00021 -0.00508 -0.02388 -0.02898 -1.07534 D7 -0.86447 -0.00027 0.00136 -0.00716 -0.00575 -0.87023 D8 2.29030 -0.00016 0.00022 -0.00313 -0.00290 2.28740 D9 -3.11079 -0.00029 0.00129 -0.01163 -0.01031 -3.12110 D10 0.04398 -0.00018 0.00014 -0.00760 -0.00745 0.03653 D11 1.08311 -0.00010 -0.00053 -0.00519 -0.00569 1.07742 D12 -2.04530 0.00000 -0.00168 -0.00116 -0.00283 -2.04813 D13 0.95990 0.00001 0.00145 -0.00590 -0.00445 0.95545 D14 2.97567 -0.00053 0.00255 -0.01217 -0.00962 2.96605 D15 3.10939 -0.00011 0.00156 -0.01029 -0.00871 3.10068 D16 -1.15802 -0.00064 0.00266 -0.01657 -0.01389 -1.17191 D17 -1.06095 0.00022 0.00063 -0.00545 -0.00483 -1.06577 D18 0.95483 -0.00031 0.00173 -0.01172 -0.01000 0.94482 D19 3.11267 -0.00024 -0.00081 -0.02902 -0.02984 3.08283 D20 -0.02922 0.00045 0.00920 0.00402 0.01320 -0.01602 D21 -0.90445 -0.00072 -0.00253 -0.03509 -0.03759 -0.94204 D22 2.23684 -0.00003 0.00748 -0.00205 0.00545 2.24229 D23 1.12943 -0.00074 -0.00251 -0.03373 -0.03626 1.09317 D24 -2.01246 -0.00005 0.00750 -0.00069 0.00678 -2.00568 D25 0.87740 0.00058 -0.00075 0.00590 0.00505 0.88245 D26 -2.27059 0.00041 -0.00152 0.01164 0.01005 -2.26054 D27 -3.13721 0.00007 -0.00110 -0.00239 -0.00353 -3.14074 D28 -0.00202 -0.00009 -0.00186 0.00335 0.00147 -0.00055 D29 -1.14274 0.00024 0.00015 -0.00206 -0.00193 -1.14467 D30 1.99246 0.00008 -0.00062 0.00368 0.00306 1.99552 D31 -1.01920 0.00004 -0.00063 -0.00239 -0.00293 -1.02213 D32 -3.13398 -0.00020 -0.00148 -0.00626 -0.00772 3.14148 D33 1.02967 -0.00025 -0.00017 -0.01005 -0.01020 1.01947 D34 0.00771 0.00064 0.00473 0.04167 0.04639 0.05409 D35 -3.13356 -0.00011 -0.00598 0.00575 -0.00031 -3.13387 D36 -3.12238 0.00036 0.00798 -0.01825 -0.01012 -3.13250 D37 0.01954 -0.00039 -0.00273 -0.05417 -0.05682 -0.03729 D38 -0.01255 -0.00005 0.00093 0.00934 0.01025 -0.00230 D39 3.11545 -0.00015 0.00211 0.00520 0.00732 3.12278 D40 3.13572 0.00012 0.00172 0.00335 0.00503 3.14075 D41 -0.01946 0.00002 0.00291 -0.00079 0.00211 -0.01735 D42 -3.13649 0.00028 0.00160 -0.00054 0.00105 -3.13543 D43 0.00154 -0.00014 -0.00058 -0.00801 -0.00860 -0.00706 D44 -0.00219 0.00009 0.00073 0.00600 0.00675 0.00456 D45 3.13583 -0.00032 -0.00145 -0.00146 -0.00290 3.13293 D46 3.11879 -0.00008 0.00041 -0.00199 -0.00157 3.11722 D47 -0.00561 0.00000 0.00128 -0.00221 -0.00091 -0.00653 D48 -0.00792 0.00004 -0.00089 0.00254 0.00164 -0.00628 D49 -3.13232 0.00011 -0.00001 0.00232 0.00229 -3.13003 D50 0.02879 0.00002 0.00021 0.01163 0.01189 0.04069 D51 -1.92002 0.00024 -0.00047 0.01453 0.01409 -1.90593 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.032892 0.001800 NO RMS Displacement 0.009587 0.001200 NO Predicted change in Energy=-1.168392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417564 0.248913 0.006077 2 6 0 -3.296311 2.737288 0.077182 3 6 0 -1.830400 1.163988 -1.017117 4 1 0 -1.106492 0.762252 -1.715405 5 6 0 -2.296108 2.424511 -1.016474 6 1 0 -1.992712 3.215312 -1.685388 7 1 0 -3.631767 3.793585 0.107902 8 1 0 -2.036734 -0.786799 -0.042661 9 6 0 -4.428835 1.716896 0.007985 10 6 0 -3.925369 0.320774 -0.029815 11 6 0 -5.711303 2.081992 -0.012425 12 1 0 -6.531117 1.376965 -0.055666 13 1 0 -6.040964 3.110965 0.024334 14 6 0 -4.694865 -0.770056 -0.070957 15 1 0 -5.775196 -0.737154 -0.075063 16 1 0 -4.305428 -1.777218 -0.087569 17 8 0 -2.618592 2.568920 1.341260 18 16 0 -1.955415 1.029349 1.651087 19 8 0 -2.699109 0.322804 2.684778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639936 0.000000 3 C 1.493000 2.412812 0.000000 4 H 2.223943 3.451006 1.083069 0.000000 5 C 2.406987 1.514701 1.343802 2.160277 0.000000 6 H 3.441086 2.243775 2.163530 2.608407 1.079287 7 H 3.748247 1.108710 3.380144 4.346313 2.218687 8 H 1.104584 3.744341 2.190367 2.462312 3.365724 9 C 2.490017 1.525975 2.847526 3.862561 2.469567 10 C 1.509943 2.499341 2.464684 3.313937 2.837904 11 C 3.769514 2.503923 4.112608 5.083909 3.576170 12 H 4.265868 3.511709 4.802758 5.706063 4.467193 13 H 4.617435 2.770478 4.754386 5.735168 3.946954 14 C 2.496064 3.778805 3.583421 4.234217 4.105277 15 H 3.500372 4.270808 4.479199 5.170661 4.794418 16 H 2.770922 4.628847 3.954809 4.396811 4.749185 17 O 2.684317 1.444141 2.856051 3.859235 2.384064 18 S 1.878489 2.681834 2.674522 3.482136 3.029592 19 O 2.694470 3.603602 3.894390 4.700123 4.275378 6 7 8 9 10 6 H 0.000000 7 H 2.497356 0.000000 8 H 4.326359 4.852496 0.000000 9 C 3.323771 2.226644 3.463120 0.000000 10 C 3.854145 3.487920 2.189481 1.484608 0.000000 11 C 4.232155 2.696016 4.661902 1.333580 2.508336 12 H 5.160681 3.777968 4.988138 2.130539 2.811784 13 H 4.395723 2.505431 5.588462 2.131351 3.501977 14 C 5.078501 4.689243 2.658335 2.502386 1.335563 15 H 5.702834 5.015513 3.738932 2.800348 2.131460 16 H 5.729488 5.614791 2.475867 3.497598 2.132921 17 O 3.157553 2.011840 3.676227 2.404277 2.939672 18 S 3.988970 3.582258 2.484711 3.048001 2.684814 19 O 5.288095 4.422270 3.018093 3.478601 2.978714 11 12 13 14 15 11 C 0.000000 12 H 1.082140 0.000000 13 H 1.081117 1.803721 0.000000 14 C 3.028325 2.825200 4.108940 0.000000 15 H 2.820565 2.245282 3.858566 1.080840 0.000000 16 H 4.107996 3.860515 5.188347 1.079959 1.800586 17 O 3.410927 4.322037 3.706850 4.177802 4.785420 18 S 4.240521 4.896007 4.865302 3.702416 4.548720 19 O 4.409417 4.827585 5.100961 3.573719 4.266444 16 17 18 19 16 H 0.000000 17 O 4.876052 0.000000 18 S 4.052444 1.704721 0.000000 19 O 3.830960 2.618504 1.456299 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 0.464260 0.400545 1.159557 2 6 0 -0.485420 -1.399232 -0.522161 3 6 0 0.343586 -0.983860 1.705366 4 1 0 0.634806 -1.161556 2.733303 5 6 0 -0.173314 -1.902577 0.871953 6 1 0 -0.339136 -2.944870 1.097756 7 1 0 -0.856368 -2.175726 -1.221226 8 1 0 0.862408 1.136985 1.880141 9 6 0 -1.384688 -0.171775 -0.406976 10 6 0 -0.841910 0.835298 0.539205 11 6 0 -2.519752 -0.057617 -1.097651 12 1 0 -3.170408 0.804911 -1.036646 13 1 0 -2.880007 -0.810350 -1.784982 14 6 0 -1.411493 2.011131 0.816191 15 1 0 -2.334345 2.347037 0.364831 16 1 0 -0.992118 2.732962 1.501316 17 8 0 0.762462 -0.985516 -1.119800 18 16 0 1.635146 0.227326 -0.299122 19 8 0 1.608191 1.490755 -1.022881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3603250 1.1153902 0.9656457 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 352.6649499178 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002409 0.001742 0.000870 Ang= -0.36 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) = -0.322753723987E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9991 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 0.000371622 0.000400664 0.000486667 2 6 -0.000339433 -0.000095814 0.000379982 3 6 -0.003247313 0.000350586 -0.002123116 4 1 0.000768545 0.000674684 0.000588574 5 6 0.002410365 -0.000665519 0.001962116 6 1 -0.000139358 -0.000304746 -0.000500990 7 1 -0.000078485 -0.000115285 -0.000016478 8 1 0.000249116 0.000090076 -0.000107473 9 6 -0.000514340 -0.000320429 -0.000535828 10 6 -0.000349693 -0.000204207 0.000604101 11 6 0.000225447 -0.000249282 0.000026027 12 1 0.000114271 -0.000011966 -0.000020239 13 1 0.000115337 -0.000032420 0.000050018 14 6 -0.000047123 0.000169316 -0.000135625 15 1 0.000078826 0.000089173 -0.000007399 16 1 0.000080979 0.000076637 0.000012708 17 8 0.000759056 -0.000483730 -0.000575563 18 16 -0.000439132 0.000026446 0.000444568 19 8 -0.000018689 0.000605816 -0.000532049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247313 RMS 0.000743699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681957 RMS 0.000293410 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.37D-05 DEPred=-1.17D-04 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.26D-01 DXMaxT set to 2.31D+00 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00508 0.00629 0.00942 0.01227 0.01489 Eigenvalues --- 0.02048 0.02672 0.02682 0.02683 0.02699 Eigenvalues --- 0.03182 0.04603 0.04960 0.06335 0.07534 Eigenvalues --- 0.07777 0.09041 0.10382 0.11658 0.13209 Eigenvalues --- 0.14448 0.15105 0.15920 0.15995 0.16000 Eigenvalues --- 0.16000 0.16029 0.18271 0.20748 0.23676 Eigenvalues --- 0.25028 0.25205 0.27329 0.27552 0.28383 Eigenvalues --- 0.29319 0.29992 0.30815 0.31370 0.31521 Eigenvalues --- 0.31594 0.35750 0.37227 0.37230 0.37231 Eigenvalues --- 0.37592 0.44921 0.51566 0.54135 0.62065 Eigenvalues --- 0.70960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.61002197D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58591 0.41409 Iteration 1 RMS(Cart)= 0.00423995 RMS(Int)= 0.00005160 Iteration 2 RMS(Cart)= 0.00004484 RMS(Int)= 0.00003164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82136 0.00001 -0.00140 0.00263 0.00122 2.82258 R2 2.08736 0.00001 -0.00109 0.00178 0.00069 2.08805 R3 2.85338 0.00004 -0.00095 0.00064 -0.00033 2.85305 R4 3.54983 -0.00010 -0.00077 0.00096 0.00019 3.55002 R5 2.86237 -0.00003 -0.00051 0.00065 0.00015 2.86252 R6 2.09516 -0.00009 -0.00058 0.00084 0.00026 2.09542 R7 2.88367 0.00029 0.00051 0.00104 0.00158 2.88525 R8 2.72903 -0.00042 -0.00053 -0.00042 -0.00096 2.72807 R9 2.04670 -0.00012 -0.00083 0.00140 0.00057 2.04728 R10 2.53942 -0.00168 -0.00156 0.00111 -0.00044 2.53898 R11 2.03956 0.00005 -0.00075 0.00166 0.00090 2.04046 R12 2.80550 -0.00049 0.00019 -0.00084 -0.00066 2.80484 R13 2.52010 -0.00052 0.00075 -0.00167 -0.00092 2.51918 R14 2.52385 -0.00033 0.00013 -0.00038 -0.00025 2.52360 R15 2.04495 -0.00008 -0.00001 -0.00011 -0.00013 2.04482 R16 2.04302 -0.00006 -0.00003 -0.00006 -0.00009 2.04292 R17 2.04249 -0.00008 -0.00008 0.00002 -0.00006 2.04243 R18 2.04083 -0.00004 -0.00017 0.00020 0.00004 2.04086 R19 3.22146 -0.00086 0.00048 -0.00172 -0.00125 3.22021 R20 2.75201 -0.00066 0.00045 -0.00140 -0.00094 2.75106 A1 1.99201 0.00005 0.00004 -0.00064 -0.00061 1.99140 A2 1.92545 -0.00006 -0.00003 -0.00227 -0.00227 1.92318 A3 1.82219 -0.00009 0.00022 0.00356 0.00379 1.82598 A4 1.96910 -0.00004 -0.00236 0.00473 0.00237 1.97148 A5 1.92130 0.00001 0.00290 -0.00520 -0.00231 1.91899 A6 1.82009 0.00014 -0.00053 -0.00040 -0.00094 1.81915 A7 2.00042 0.00007 -0.00003 0.00030 0.00025 2.00067 A8 1.89574 0.00004 0.00475 -0.00493 -0.00015 1.89559 A9 1.87344 -0.00035 -0.00431 0.00132 -0.00296 1.87048 A10 1.99739 -0.00003 -0.00069 0.00044 -0.00025 1.99715 A11 1.80165 -0.00002 0.00008 0.00043 0.00052 1.80217 A12 1.88601 0.00027 -0.00058 0.00319 0.00258 1.88859 A13 2.06846 0.00035 -0.00141 0.00424 0.00279 2.07124 A14 2.02451 0.00013 0.00075 -0.00051 0.00031 2.02482 A15 2.18938 -0.00045 0.00099 -0.00322 -0.00228 2.18710 A16 2.00743 0.00016 0.00025 -0.00026 0.00007 2.00750 A17 2.07352 0.00027 -0.00069 0.00302 0.00225 2.07578 A18 2.20134 -0.00041 0.00080 -0.00222 -0.00150 2.19984 A19 1.95875 -0.00014 -0.00004 0.00138 0.00138 1.96013 A20 2.13099 0.00025 -0.00032 0.00026 -0.00008 2.13091 A21 2.19345 -0.00011 0.00035 -0.00164 -0.00131 2.19214 A22 1.96361 -0.00010 -0.00022 -0.00109 -0.00133 1.96229 A23 2.13792 0.00017 -0.00034 0.00158 0.00124 2.13915 A24 2.18153 -0.00007 0.00058 -0.00043 0.00015 2.18169 A25 2.15411 -0.00004 0.00028 -0.00066 -0.00038 2.15374 A26 2.15710 -0.00008 0.00040 -0.00099 -0.00059 2.15651 A27 1.97190 0.00013 -0.00066 0.00157 0.00092 1.97282 A28 2.15453 -0.00005 0.00015 -0.00046 -0.00031 2.15422 A29 2.15845 -0.00008 0.00048 -0.00110 -0.00061 2.15784 A30 1.97009 0.00013 -0.00063 0.00155 0.00091 1.97100 A31 2.03414 0.00011 -0.00160 0.00148 -0.00012 2.03402 A32 1.69143 -0.00009 0.00115 -0.00066 0.00052 1.69195 A33 1.86960 0.00004 -0.00009 -0.00059 -0.00069 1.86892 A34 1.94820 -0.00014 0.00158 -0.00416 -0.00259 1.94561 D1 0.00950 -0.00032 -0.01342 -0.00625 -0.01973 -0.01024 D2 3.10937 0.00043 0.00826 0.00634 0.01463 3.12399 D3 -2.22892 -0.00025 -0.01019 -0.01025 -0.02053 -2.24945 D4 0.87095 0.00049 0.01149 0.00234 0.01383 0.88478 D5 2.10798 -0.00035 -0.00968 -0.01062 -0.02038 2.08760 D6 -1.07534 0.00040 0.01200 0.00198 0.01398 -1.06136 D7 -0.87023 0.00009 0.00238 -0.00015 0.00220 -0.86803 D8 2.28740 -0.00003 0.00120 -0.00373 -0.00255 2.28485 D9 -3.12110 0.00011 0.00427 -0.00124 0.00300 -3.11810 D10 0.03653 -0.00001 0.00308 -0.00482 -0.00175 0.03478 D11 1.07742 0.00003 0.00236 0.00278 0.00512 1.08254 D12 -2.04813 -0.00009 0.00117 -0.00080 0.00037 -2.04776 D13 0.95545 -0.00018 0.00184 -0.00482 -0.00296 0.95250 D14 2.96605 -0.00036 0.00399 -0.00975 -0.00575 2.96030 D15 3.10068 -0.00018 0.00361 -0.00626 -0.00266 3.09802 D16 -1.17191 -0.00036 0.00575 -0.01119 -0.00545 -1.17736 D17 -1.06577 -0.00013 0.00200 -0.00359 -0.00160 -1.06737 D18 0.94482 -0.00031 0.00414 -0.00852 -0.00439 0.94043 D19 3.08283 0.00031 0.01236 -0.00074 0.01165 3.09448 D20 -0.01602 -0.00014 -0.00547 -0.01350 -0.01901 -0.03503 D21 -0.94204 0.00036 0.01557 -0.00417 0.01139 -0.93066 D22 2.24229 -0.00009 -0.00226 -0.01694 -0.01927 2.22302 D23 1.09317 0.00051 0.01502 -0.00228 0.01277 1.10594 D24 -2.00568 0.00007 -0.00281 -0.01504 -0.01789 -2.02357 D25 0.88245 -0.00007 -0.00209 0.00654 0.00449 0.88694 D26 -2.26054 -0.00014 -0.00416 0.00578 0.00165 -2.25889 D27 -3.14074 0.00004 0.00146 0.00303 0.00450 -3.13624 D28 -0.00055 -0.00003 -0.00061 0.00228 0.00167 0.00112 D29 -1.14467 0.00018 0.00080 0.00588 0.00668 -1.13799 D30 1.99552 0.00010 -0.00127 0.00512 0.00384 1.99936 D31 -1.02213 -0.00011 0.00122 -0.00344 -0.00227 -1.02440 D32 3.14148 -0.00002 0.00320 -0.00462 -0.00144 3.14004 D33 1.01947 -0.00011 0.00422 -0.00688 -0.00267 1.01680 D34 0.05409 -0.00058 -0.01921 0.00105 -0.01814 0.03596 D35 -3.13387 -0.00008 0.00013 0.01505 0.01516 -3.11871 D36 -3.13250 0.00024 0.00419 0.01485 0.01895 -3.11355 D37 -0.03729 0.00075 0.02353 0.02885 0.05225 0.01496 D38 -0.00230 -0.00016 -0.00424 -0.00409 -0.00833 -0.01063 D39 3.12278 -0.00003 -0.00303 -0.00039 -0.00343 3.11935 D40 3.14075 -0.00008 -0.00208 -0.00331 -0.00538 3.13538 D41 -0.01735 0.00005 -0.00087 0.00040 -0.00048 -0.01783 D42 -3.13543 0.00002 -0.00044 0.00306 0.00262 -3.13281 D43 -0.00706 0.00000 0.00356 -0.00475 -0.00118 -0.00825 D44 0.00456 -0.00006 -0.00280 0.00220 -0.00060 0.00396 D45 3.13293 -0.00008 0.00120 -0.00561 -0.00441 3.12852 D46 3.11722 0.00007 0.00065 0.00223 0.00287 3.12010 D47 -0.00653 0.00008 0.00038 0.00280 0.00318 -0.00335 D48 -0.00628 -0.00006 -0.00068 -0.00180 -0.00248 -0.00876 D49 -3.13003 -0.00006 -0.00095 -0.00123 -0.00217 -3.13220 D50 0.04069 0.00011 -0.00493 0.00524 0.00030 0.04099 D51 -1.90593 0.00014 -0.00583 0.00740 0.00156 -1.90437 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.013877 0.001800 NO RMS Displacement 0.004240 0.001200 NO Predicted change in Energy=-6.497336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418500 0.248373 0.004732 2 6 0 -3.295052 2.737412 0.080788 3 6 0 -1.837144 1.163295 -1.022849 4 1 0 -1.100805 0.769081 -1.712844 5 6 0 -2.292629 2.427254 -1.011694 6 1 0 -2.000056 3.213996 -1.690905 7 1 0 -3.631097 3.793611 0.113346 8 1 0 -2.034992 -0.786735 -0.044134 9 6 0 -4.427835 1.716393 0.006816 10 6 0 -3.926236 0.319875 -0.027201 11 6 0 -5.709784 2.081311 -0.017188 12 1 0 -6.529168 1.375950 -0.061448 13 1 0 -6.039032 3.110320 0.020817 14 6 0 -4.696834 -0.770052 -0.067440 15 1 0 -5.777086 -0.735667 -0.071279 16 1 0 -4.307860 -1.777428 -0.083212 17 8 0 -2.615905 2.567025 1.343247 18 16 0 -1.954034 1.027017 1.650056 19 8 0 -2.700232 0.322256 2.682457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639970 0.000000 3 C 1.493647 2.412748 0.000000 4 H 2.226551 3.450531 1.083371 0.000000 5 C 2.407590 1.514783 1.343571 2.159072 0.000000 6 H 3.441687 2.245673 2.162918 2.605138 1.079764 7 H 3.748454 1.108848 3.380498 4.345703 2.219041 8 H 1.104950 3.744726 2.190809 2.465333 3.366345 9 C 2.488477 1.526810 2.842148 3.863129 2.470181 10 C 1.509767 2.500908 2.463123 3.320578 2.842349 11 C 3.767319 2.504196 4.105051 5.083295 3.575706 12 H 4.263027 3.511882 4.794226 5.706359 4.467267 13 H 4.615111 2.769853 4.747210 5.733504 3.945655 14 C 2.496638 3.780115 3.581684 4.243549 4.110303 15 H 3.500601 4.271521 4.476012 5.179441 4.798947 16 H 2.771512 4.629952 3.954138 4.407449 4.754218 17 O 2.684537 1.443633 2.859254 3.855881 2.381132 18 S 1.878591 2.680743 2.678928 3.479027 3.026585 19 O 2.693518 3.599370 3.896352 4.698563 4.271288 6 7 8 9 10 6 H 0.000000 7 H 2.500315 0.000000 8 H 4.326538 4.853033 0.000000 9 C 3.319516 2.227324 3.463228 0.000000 10 C 3.854092 3.489084 2.191272 1.484259 0.000000 11 C 4.224499 2.696285 4.661600 1.333092 2.506752 12 H 5.152321 3.778155 4.987497 2.129827 2.809222 13 H 4.387946 2.504715 5.587808 2.130536 3.500400 14 C 5.077489 4.689936 2.661996 2.502056 1.335433 15 H 5.699911 5.015348 3.742541 2.799853 2.131140 16 H 5.729306 5.615436 2.479703 3.497039 2.132475 17 O 3.162898 2.011911 3.675594 2.406806 2.940201 18 S 3.993371 3.581628 2.483250 3.048798 2.683807 19 O 5.289490 4.417821 3.017731 3.476677 2.974111 11 12 13 14 15 11 C 0.000000 12 H 1.082074 0.000000 13 H 1.081068 1.804173 0.000000 14 C 3.026362 2.821845 4.106894 0.000000 15 H 2.818300 2.241573 3.855997 1.080806 0.000000 16 H 4.106046 3.857263 5.186315 1.079979 1.801121 17 O 3.414498 4.324981 3.709689 4.178084 4.785575 18 S 4.242275 4.897230 4.866393 3.701649 4.548162 19 O 4.409054 4.827011 5.099531 3.569522 4.262545 16 17 18 19 16 H 0.000000 17 O 4.875630 0.000000 18 S 4.050880 1.704062 0.000000 19 O 3.826495 2.615259 1.455800 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 0.461899 0.400824 1.160150 2 6 0 -0.481443 -1.399155 -0.524968 3 6 0 0.334758 -0.983245 1.707113 4 1 0 0.639804 -1.167969 2.730107 5 6 0 -0.167338 -1.904648 0.868007 6 1 0 -0.346682 -2.943979 1.099348 7 1 0 -0.851091 -2.174977 -1.225685 8 1 0 0.861378 1.136151 1.881695 9 6 0 -1.384251 -0.173575 -0.406474 10 6 0 -0.842160 0.836446 0.536403 11 6 0 -2.520508 -0.061727 -1.094620 12 1 0 -3.171919 0.800093 -1.032873 13 1 0 -2.878952 -0.814467 -1.782814 14 6 0 -1.413230 2.011873 0.811419 15 1 0 -2.336059 2.345898 0.358698 16 1 0 -0.994587 2.734744 1.495926 17 8 0 0.766973 -0.984039 -1.119285 18 16 0 1.635829 0.229123 -0.296391 19 8 0 1.605338 1.491262 -1.021256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3609206 1.1162503 0.9653911 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 352.6935473804 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000486 -0.000530 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) = -0.323351051418E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9991 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 0.000469964 0.000273985 -0.000162558 2 6 -0.000078282 -0.000096339 0.000040290 3 6 -0.000636430 0.000798930 0.000245783 4 1 -0.000216866 0.000181257 0.000123817 5 6 0.000020404 -0.001147260 -0.000188552 6 1 0.000395376 -0.000125261 0.000356903 7 1 -0.000070441 -0.000219430 -0.000000700 8 1 -0.000004463 0.000229593 -0.000210435 9 6 0.000197864 -0.000035688 0.000085745 10 6 -0.000019869 -0.000201402 0.000025436 11 6 -0.000285945 0.000082741 0.000259042 12 1 0.000019104 0.000015360 -0.000131183 13 1 0.000005362 0.000000177 -0.000088383 14 6 -0.000016555 0.000030626 -0.000050249 15 1 0.000062208 0.000027426 0.000018264 16 1 0.000025798 0.000057683 0.000029590 17 8 0.000517359 -0.000327698 -0.000294533 18 16 -0.000217449 0.000207808 0.000033683 19 8 -0.000167139 0.000247491 -0.000091960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147260 RMS 0.000273874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274255 RMS 0.000186539 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.97D-05 DEPred=-6.50D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 3.8823D+00 2.5967D-01 Trust test= 9.19D-01 RLast= 8.66D-02 DXMaxT set to 2.31D+00 ITU= 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00588 0.00705 0.00946 0.01421 0.01569 Eigenvalues --- 0.02099 0.02338 0.02682 0.02688 0.02702 Eigenvalues --- 0.02798 0.04652 0.04997 0.06043 0.07701 Eigenvalues --- 0.07776 0.09050 0.10366 0.11633 0.13121 Eigenvalues --- 0.14284 0.15104 0.15909 0.15989 0.16000 Eigenvalues --- 0.16001 0.16043 0.18251 0.20798 0.23679 Eigenvalues --- 0.25032 0.25199 0.27501 0.27823 0.28397 Eigenvalues --- 0.29424 0.30040 0.30837 0.31470 0.31551 Eigenvalues --- 0.31580 0.36266 0.37227 0.37230 0.37238 Eigenvalues --- 0.37722 0.44666 0.52807 0.55530 0.62104 Eigenvalues --- 0.69931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.06027692D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83124 0.08727 0.08149 Iteration 1 RMS(Cart)= 0.00317908 RMS(Int)= 0.00001312 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82258 -0.00055 -0.00048 -0.00041 -0.00090 2.82169 R2 2.08805 -0.00021 -0.00033 0.00004 -0.00029 2.08776 R3 2.85305 0.00000 -0.00013 -0.00002 -0.00015 2.85290 R4 3.55002 -0.00008 -0.00019 0.00044 0.00025 3.55028 R5 2.86252 -0.00013 -0.00013 -0.00012 -0.00024 2.86228 R6 2.09542 -0.00019 -0.00016 -0.00016 -0.00032 2.09510 R7 2.88525 -0.00011 -0.00017 0.00070 0.00054 2.88579 R8 2.72807 -0.00023 0.00006 -0.00103 -0.00097 2.72710 R9 2.04728 -0.00029 -0.00026 -0.00005 -0.00031 2.04697 R10 2.53898 -0.00127 -0.00023 -0.00138 -0.00162 2.53737 R11 2.04046 -0.00021 -0.00030 0.00035 0.00005 2.04051 R12 2.80484 -0.00008 0.00015 -0.00008 0.00007 2.80491 R13 2.51918 0.00028 0.00030 -0.00001 0.00030 2.51948 R14 2.52360 -0.00014 0.00007 -0.00014 -0.00008 2.52353 R15 2.04482 -0.00002 0.00002 -0.00007 -0.00005 2.04477 R16 2.04292 0.00000 0.00001 -0.00002 -0.00001 2.04292 R17 2.04243 -0.00006 -0.00001 -0.00011 -0.00012 2.04231 R18 2.04086 -0.00004 -0.00004 0.00000 -0.00004 2.04082 R19 3.22021 -0.00064 0.00031 -0.00125 -0.00094 3.21927 R20 2.75106 -0.00010 0.00025 -0.00104 -0.00079 2.75027 A1 1.99140 0.00001 0.00011 -0.00086 -0.00075 1.99065 A2 1.92318 0.00003 0.00038 -0.00092 -0.00054 1.92264 A3 1.82598 -0.00008 -0.00060 0.00187 0.00128 1.82726 A4 1.97148 -0.00007 -0.00087 0.00150 0.00063 1.97211 A5 1.91899 0.00008 0.00096 -0.00076 0.00020 1.91919 A6 1.81915 0.00005 0.00005 -0.00081 -0.00076 1.81839 A7 2.00067 0.00012 -0.00005 0.00080 0.00075 2.00142 A8 1.89559 0.00005 0.00096 -0.00058 0.00039 1.89598 A9 1.87048 -0.00024 -0.00035 -0.00207 -0.00241 1.86806 A10 1.99715 -0.00011 -0.00009 -0.00030 -0.00039 1.99676 A11 1.80217 -0.00003 -0.00007 -0.00002 -0.00009 1.80209 A12 1.88859 0.00020 -0.00055 0.00219 0.00164 1.89023 A13 2.07124 0.00001 -0.00075 0.00178 0.00105 2.07229 A14 2.02482 0.00016 0.00009 0.00047 0.00059 2.02541 A15 2.18710 -0.00018 0.00058 -0.00224 -0.00164 2.18546 A16 2.00750 0.00012 0.00004 0.00000 0.00004 2.00754 A17 2.07578 0.00009 -0.00052 0.00174 0.00123 2.07701 A18 2.19984 -0.00022 0.00041 -0.00184 -0.00143 2.19841 A19 1.96013 -0.00021 -0.00024 0.00044 0.00020 1.96033 A20 2.13091 0.00007 -0.00005 0.00002 -0.00003 2.13087 A21 2.19214 0.00014 0.00029 -0.00045 -0.00016 2.19197 A22 1.96229 -0.00006 0.00018 -0.00073 -0.00055 1.96174 A23 2.13915 0.00002 -0.00028 0.00067 0.00039 2.13954 A24 2.18169 0.00003 0.00009 0.00008 0.00017 2.18185 A25 2.15374 0.00000 0.00012 -0.00019 -0.00007 2.15367 A26 2.15651 0.00000 0.00018 -0.00032 -0.00014 2.15637 A27 1.97282 0.00000 -0.00028 0.00054 0.00026 1.97308 A28 2.15422 -0.00001 0.00008 -0.00019 -0.00010 2.15412 A29 2.15784 -0.00004 0.00020 -0.00060 -0.00040 2.15744 A30 1.97100 0.00005 -0.00028 0.00076 0.00049 1.97149 A31 2.03402 0.00005 -0.00030 0.00043 0.00014 2.03417 A32 1.69195 -0.00008 0.00014 -0.00023 -0.00009 1.69186 A33 1.86892 0.00011 0.00010 0.00004 0.00014 1.86906 A34 1.94561 -0.00008 0.00075 -0.00263 -0.00189 1.94372 D1 -0.01024 -0.00007 0.00069 0.00227 0.00296 -0.00727 D2 3.12399 -0.00002 -0.00084 0.00419 0.00335 3.12734 D3 -2.24945 0.00000 0.00146 0.00172 0.00318 -2.24627 D4 0.88478 0.00005 -0.00007 0.00363 0.00356 0.88834 D5 2.08760 -0.00003 0.00153 0.00211 0.00364 2.09124 D6 -1.06136 0.00002 0.00000 0.00402 0.00403 -1.05733 D7 -0.86803 0.00006 0.00010 -0.00016 -0.00007 -0.86809 D8 2.28485 0.00003 0.00067 -0.00124 -0.00057 2.28428 D9 -3.11810 0.00009 0.00033 0.00056 0.00089 -3.11721 D10 0.03478 0.00006 0.00090 -0.00052 0.00038 0.03516 D11 1.08254 0.00000 -0.00040 0.00119 0.00079 1.08333 D12 -2.04776 -0.00003 0.00017 0.00012 0.00028 -2.04748 D13 0.95250 -0.00013 0.00086 -0.00429 -0.00343 0.94907 D14 2.96030 -0.00022 0.00175 -0.00722 -0.00547 2.95483 D15 3.09802 -0.00013 0.00116 -0.00461 -0.00345 3.09457 D16 -1.17736 -0.00022 0.00205 -0.00753 -0.00548 -1.18285 D17 -1.06737 -0.00014 0.00066 -0.00370 -0.00303 -1.07040 D18 0.94043 -0.00024 0.00156 -0.00663 -0.00507 0.93536 D19 3.09448 -0.00001 0.00047 0.00245 0.00291 3.09739 D20 -0.03503 0.00012 0.00213 0.01015 0.01229 -0.02275 D21 -0.93066 -0.00002 0.00114 0.00218 0.00332 -0.92734 D22 2.22302 0.00011 0.00281 0.00988 0.01270 2.23571 D23 1.10594 0.00011 0.00080 0.00335 0.00415 1.11009 D24 -2.02357 0.00025 0.00247 0.01106 0.01353 -2.01004 D25 0.88694 -0.00017 -0.00117 0.00082 -0.00034 0.88660 D26 -2.25889 -0.00011 -0.00110 0.00188 0.00079 -2.25810 D27 -3.13624 -0.00005 -0.00047 0.00117 0.00070 -3.13554 D28 0.00112 0.00001 -0.00040 0.00222 0.00183 0.00294 D29 -1.13799 -0.00002 -0.00097 0.00240 0.00143 -1.13656 D30 1.99936 0.00004 -0.00090 0.00346 0.00256 2.00192 D31 -1.02440 -0.00002 0.00062 -0.00463 -0.00401 -1.02840 D32 3.14004 -0.00003 0.00087 -0.00457 -0.00370 3.13634 D33 1.01680 0.00002 0.00128 -0.00527 -0.00398 1.01282 D34 0.03596 -0.00006 -0.00072 -0.00380 -0.00452 0.03143 D35 -3.11871 -0.00020 -0.00253 -0.01211 -0.01463 -3.13335 D36 -3.11355 -0.00001 -0.00237 -0.00172 -0.00410 -3.11765 D37 0.01496 -0.00015 -0.00419 -0.01003 -0.01421 0.00076 D38 -0.01063 0.00000 0.00057 -0.00132 -0.00075 -0.01138 D39 3.11935 0.00003 -0.00002 -0.00021 -0.00023 3.11912 D40 3.13538 -0.00006 0.00050 -0.00242 -0.00192 3.13345 D41 -0.01783 -0.00003 -0.00009 -0.00131 -0.00140 -0.01923 D42 -3.13281 -0.00015 -0.00053 -0.00297 -0.00349 -3.13630 D43 -0.00825 0.00004 0.00090 -0.00050 0.00040 -0.00785 D44 0.00396 -0.00008 -0.00045 -0.00176 -0.00221 0.00175 D45 3.12852 0.00011 0.00098 0.00070 0.00168 3.13021 D46 3.12010 0.00000 -0.00036 0.00025 -0.00011 3.11998 D47 -0.00335 0.00004 -0.00046 0.00169 0.00123 -0.00212 D48 -0.00876 -0.00003 0.00028 -0.00097 -0.00068 -0.00944 D49 -3.13220 0.00001 0.00018 0.00048 0.00066 -3.13154 D50 0.04099 0.00017 -0.00102 0.00520 0.00417 0.04516 D51 -1.90437 0.00010 -0.00141 0.00601 0.00460 -1.89978 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.017831 0.001800 NO RMS Displacement 0.003179 0.001200 NO Predicted change in Energy=-1.259159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418600 0.248489 0.003889 2 6 0 -3.295160 2.737102 0.081117 3 6 0 -1.839861 1.163245 -1.024629 4 1 0 -1.106437 0.769771 -1.717886 5 6 0 -2.292641 2.427244 -1.011186 6 1 0 -1.990620 3.216143 -1.683772 7 1 0 -3.631808 3.792912 0.114391 8 1 0 -2.033917 -0.785975 -0.045899 9 6 0 -4.427959 1.715636 0.007713 10 6 0 -3.926335 0.319091 -0.026386 11 6 0 -5.710100 2.080404 -0.017060 12 1 0 -6.529218 1.374952 -0.064083 13 1 0 -6.039335 3.109465 0.019518 14 6 0 -4.696725 -0.770959 -0.065944 15 1 0 -5.776925 -0.736692 -0.068484 16 1 0 -4.307184 -1.778098 -0.081180 17 8 0 -2.612987 2.567518 1.341467 18 16 0 -1.954176 1.026983 1.649450 19 8 0 -2.704295 0.326058 2.681031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639605 0.000000 3 C 1.493173 2.411969 0.000000 4 H 2.226661 3.449248 1.083208 0.000000 5 C 2.406910 1.514656 1.342716 2.157249 0.000000 6 H 3.440688 2.246361 2.161386 2.601477 1.079791 7 H 3.747934 1.108681 3.379880 4.344436 2.219310 8 H 1.104797 3.744187 2.189755 2.464976 3.365040 9 C 2.487982 1.527093 2.840619 3.860682 2.470653 10 C 1.509690 2.501343 2.462206 3.319053 2.843079 11 C 3.767004 2.504561 4.103063 5.079792 3.575976 12 H 4.262712 3.512216 4.791402 5.701567 4.466867 13 H 4.614667 2.770008 4.744850 5.729418 3.945313 14 C 2.496799 3.780542 3.580767 4.241808 4.111156 15 H 3.500594 4.271859 4.474868 5.177202 4.799939 16 H 2.771469 4.630072 3.953388 4.406271 4.754808 17 O 2.684174 1.443122 2.857992 3.855026 2.378502 18 S 1.878726 2.680002 2.679988 3.481921 3.025603 19 O 2.693459 3.594692 3.896157 4.701117 4.268127 6 7 8 9 10 6 H 0.000000 7 H 2.501909 0.000000 8 H 4.324517 4.852334 0.000000 9 C 3.324645 2.227176 3.463000 0.000000 10 C 3.858346 3.489126 2.191528 1.484294 0.000000 11 C 4.231118 2.696157 4.661682 1.333249 2.506816 12 H 5.158706 3.778011 4.987752 2.129908 2.809139 13 H 4.393708 2.504454 5.587675 2.130595 3.500439 14 C 5.083046 4.689934 2.662926 2.502162 1.335393 15 H 5.707028 5.015205 3.743400 2.799898 2.130993 16 H 5.733866 5.615206 2.480584 3.496951 2.132194 17 O 3.155966 2.011293 3.675053 2.408054 2.941314 18 S 3.987996 3.580672 2.483422 3.047810 2.683085 19 O 5.283316 4.412142 3.020293 3.471105 2.970443 11 12 13 14 15 11 C 0.000000 12 H 1.082048 0.000000 13 H 1.081065 1.804304 0.000000 14 C 3.026480 2.821872 4.107018 0.000000 15 H 2.818358 2.241652 3.856103 1.080746 0.000000 16 H 4.106132 3.857389 5.186402 1.079956 1.801340 17 O 3.416867 4.328354 3.712293 4.179497 4.787093 18 S 4.241923 4.897784 4.866409 3.700912 4.547005 19 O 4.403667 4.823470 5.094458 3.566384 4.257971 16 17 18 19 16 H 0.000000 17 O 4.876331 0.000000 18 S 4.049717 1.703565 0.000000 19 O 3.824465 2.612836 1.455381 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 0.460029 0.402058 1.160845 2 6 0 -0.475197 -1.400387 -0.525588 3 6 0 0.335741 -0.982033 1.707114 4 1 0 0.637188 -1.166781 2.730997 5 6 0 -0.159050 -1.905240 0.867020 6 1 0 -0.322939 -2.947727 1.095738 7 1 0 -0.841732 -2.176671 -1.227164 8 1 0 0.856913 1.137470 1.883499 9 6 0 -1.382652 -0.177896 -0.407031 10 6 0 -0.844776 0.834011 0.536293 11 6 0 -2.519826 -0.070558 -1.094685 12 1 0 -3.175924 0.787488 -1.030501 13 1 0 -2.875879 -0.825153 -1.782082 14 6 0 -1.420090 2.007338 0.811230 15 1 0 -2.343488 2.338360 0.357609 16 1 0 -1.003713 2.731516 1.495702 17 8 0 0.772999 -0.982577 -1.117231 18 16 0 1.634901 0.235788 -0.295741 19 8 0 1.595262 1.495718 -1.023160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3607988 1.1171945 0.9659664 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 352.7405791951 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000036 0.000062 -0.001956 Ang= 0.22 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) = -0.323496735063E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9991 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 0.000252599 -0.000032863 -0.000157131 2 6 -0.000250404 -0.000058626 -0.000151506 3 6 -0.000095793 0.000069129 0.000089137 4 1 -0.000021417 0.000006840 0.000160384 5 6 0.000033130 0.000005793 -0.000116096 6 1 -0.000027028 -0.000101941 0.000120325 7 1 -0.000109198 -0.000130735 -0.000062346 8 1 -0.000031344 0.000121225 -0.000152254 9 6 0.000113896 0.000098899 0.000119735 10 6 -0.000079211 -0.000103363 0.000001431 11 6 -0.000034889 0.000062170 0.000005771 12 1 0.000013490 0.000014707 -0.000010220 13 1 -0.000004789 -0.000012811 -0.000001963 14 6 0.000016899 0.000020441 0.000046214 15 1 0.000036129 0.000005018 -0.000005151 16 1 -0.000003849 0.000030097 -0.000008863 17 8 0.000493666 -0.000249299 0.000115796 18 16 -0.000004515 0.000308386 -0.000222703 19 8 -0.000297375 -0.000053068 0.000229440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493666 RMS 0.000133226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342500 RMS 0.000078862 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.46D-05 DEPred=-1.26D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 3.8823D+00 1.0965D-01 Trust test= 1.16D+00 RLast= 3.65D-02 DXMaxT set to 2.31D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00627 0.00817 0.00948 0.01174 0.01444 Eigenvalues --- 0.01674 0.02299 0.02682 0.02686 0.02697 Eigenvalues --- 0.02810 0.04697 0.05026 0.06204 0.07779 Eigenvalues --- 0.07866 0.08995 0.10460 0.11606 0.13110 Eigenvalues --- 0.14306 0.15116 0.15945 0.15997 0.16000 Eigenvalues --- 0.16002 0.16136 0.18316 0.20717 0.24017 Eigenvalues --- 0.25028 0.25428 0.27589 0.27886 0.28541 Eigenvalues --- 0.29407 0.30150 0.30923 0.31434 0.31559 Eigenvalues --- 0.31777 0.36245 0.37227 0.37230 0.37233 Eigenvalues --- 0.37778 0.46683 0.52927 0.55356 0.61768 Eigenvalues --- 0.69138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.91464721D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26983 -0.17244 -0.05050 -0.04689 Iteration 1 RMS(Cart)= 0.00310246 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82169 -0.00021 0.00004 -0.00099 -0.00095 2.82074 R2 2.08776 -0.00012 0.00011 -0.00059 -0.00048 2.08729 R3 2.85290 0.00005 0.00004 -0.00008 -0.00004 2.85286 R4 3.55028 0.00001 0.00018 0.00027 0.00044 3.55072 R5 2.86228 -0.00004 0.00001 -0.00024 -0.00024 2.86205 R6 2.09510 -0.00009 0.00001 -0.00036 -0.00035 2.09475 R7 2.88579 -0.00019 0.00024 -0.00055 -0.00031 2.88547 R8 2.72710 0.00019 -0.00029 0.00043 0.00014 2.72724 R9 2.04697 -0.00012 0.00007 -0.00043 -0.00037 2.04660 R10 2.53737 -0.00011 -0.00030 -0.00026 -0.00056 2.53681 R11 2.04051 -0.00016 0.00019 -0.00050 -0.00031 2.04020 R12 2.80491 0.00002 -0.00007 0.00014 0.00007 2.80498 R13 2.51948 0.00004 -0.00009 0.00028 0.00019 2.51966 R14 2.52353 -0.00007 -0.00006 -0.00006 -0.00012 2.52341 R15 2.04477 -0.00002 -0.00002 -0.00006 -0.00008 2.04470 R16 2.04292 -0.00001 -0.00001 -0.00002 -0.00003 2.04289 R17 2.04231 -0.00004 -0.00003 -0.00012 -0.00015 2.04216 R18 2.04082 -0.00003 0.00001 -0.00008 -0.00007 2.04075 R19 3.21927 -0.00034 -0.00043 -0.00066 -0.00109 3.21818 R20 2.75027 0.00034 -0.00036 0.00091 0.00055 2.75082 A1 1.99065 -0.00003 -0.00027 -0.00058 -0.00085 1.98980 A2 1.92264 0.00005 -0.00036 0.00048 0.00011 1.92275 A3 1.82726 -0.00002 0.00069 -0.00001 0.00068 1.82793 A4 1.97211 -0.00001 0.00067 -0.00003 0.00064 1.97275 A5 1.91919 0.00007 -0.00050 0.00119 0.00069 1.91988 A6 1.81839 -0.00006 -0.00024 -0.00106 -0.00129 1.81709 A7 2.00142 0.00002 0.00023 0.00053 0.00076 2.00218 A8 1.89598 0.00009 -0.00045 0.00049 0.00004 1.89602 A9 1.86806 -0.00009 -0.00045 -0.00127 -0.00172 1.86634 A10 1.99676 -0.00010 -0.00005 -0.00127 -0.00132 1.99543 A11 1.80209 0.00006 0.00002 0.00093 0.00095 1.80304 A12 1.89023 0.00002 0.00076 0.00058 0.00134 1.89157 A13 2.07229 -0.00008 0.00072 -0.00055 0.00015 2.07245 A14 2.02541 0.00003 0.00010 0.00049 0.00058 2.02599 A15 2.18546 0.00005 -0.00078 0.00007 -0.00072 2.18474 A16 2.00754 -0.00002 -0.00001 -0.00026 -0.00029 2.00726 A17 2.07701 0.00000 0.00063 0.00016 0.00077 2.07778 A18 2.19841 0.00002 -0.00062 0.00006 -0.00057 2.19784 A19 1.96033 -0.00003 0.00019 0.00015 0.00033 1.96067 A20 2.13087 -0.00005 0.00002 -0.00036 -0.00034 2.13053 A21 2.19197 0.00008 -0.00021 0.00022 0.00001 2.19198 A22 1.96174 -0.00003 -0.00025 -0.00010 -0.00035 1.96138 A23 2.13954 0.00000 0.00026 -0.00002 0.00024 2.13978 A24 2.18185 0.00003 -0.00001 0.00010 0.00010 2.18195 A25 2.15367 0.00000 -0.00009 0.00001 -0.00008 2.15359 A26 2.15637 0.00001 -0.00014 0.00007 -0.00007 2.15630 A27 1.97308 -0.00001 0.00023 -0.00007 0.00016 1.97325 A28 2.15412 0.00000 -0.00008 0.00000 -0.00007 2.15405 A29 2.15744 -0.00001 -0.00022 -0.00011 -0.00033 2.15710 A30 1.97149 0.00001 0.00029 0.00011 0.00040 1.97189 A31 2.03417 -0.00002 0.00021 -0.00020 -0.00001 2.03415 A32 1.69186 0.00005 -0.00010 0.00014 0.00002 1.69188 A33 1.86906 0.00006 -0.00002 0.00059 0.00057 1.86963 A34 1.94372 -0.00008 -0.00094 -0.00115 -0.00208 1.94164 D1 -0.00727 -0.00006 0.00040 -0.00554 -0.00515 -0.01242 D2 3.12734 -0.00008 0.00139 -0.00340 -0.00200 3.12534 D3 -2.24627 -0.00007 0.00001 -0.00543 -0.00542 -2.25169 D4 0.88834 -0.00008 0.00101 -0.00328 -0.00227 0.88607 D5 2.09124 -0.00001 0.00009 -0.00442 -0.00432 2.08692 D6 -1.05733 -0.00002 0.00109 -0.00227 -0.00117 -1.05850 D7 -0.86809 0.00003 -0.00007 -0.00154 -0.00162 -0.86971 D8 2.28428 0.00003 -0.00054 0.00037 -0.00017 2.28411 D9 -3.11721 0.00003 0.00005 -0.00113 -0.00108 -3.11829 D10 0.03516 0.00003 -0.00042 0.00078 0.00037 0.03553 D11 1.08333 0.00000 0.00045 -0.00188 -0.00144 1.08190 D12 -2.04748 0.00000 -0.00002 0.00003 0.00001 -2.04747 D13 0.94907 -0.00005 -0.00142 -0.00376 -0.00518 0.94388 D14 2.95483 -0.00010 -0.00249 -0.00478 -0.00727 2.94756 D15 3.09457 -0.00006 -0.00160 -0.00381 -0.00541 3.08917 D16 -1.18285 -0.00011 -0.00266 -0.00483 -0.00750 -1.19034 D17 -1.07040 -0.00008 -0.00120 -0.00385 -0.00505 -1.07545 D18 0.93536 -0.00013 -0.00226 -0.00487 -0.00714 0.92822 D19 3.09739 0.00003 0.00052 -0.00118 -0.00067 3.09672 D20 -0.02275 0.00005 0.00208 0.00095 0.00303 -0.01972 D21 -0.92734 -0.00001 0.00024 -0.00206 -0.00182 -0.92916 D22 2.23571 0.00000 0.00180 0.00007 0.00188 2.23759 D23 1.11009 0.00001 0.00066 -0.00180 -0.00115 1.10894 D24 -2.01004 0.00002 0.00223 0.00033 0.00255 -2.00749 D25 0.88660 -0.00007 0.00058 -0.00280 -0.00222 0.88438 D26 -2.25810 -0.00004 0.00084 -0.00086 -0.00001 -2.25812 D27 -3.13554 -0.00005 0.00046 -0.00268 -0.00221 -3.13775 D28 0.00294 -0.00002 0.00072 -0.00073 -0.00001 0.00293 D29 -1.13656 -0.00002 0.00095 -0.00187 -0.00092 -1.13748 D30 2.00192 0.00002 0.00121 0.00007 0.00128 2.00320 D31 -1.02840 -0.00009 -0.00144 -0.00523 -0.00666 -1.03507 D32 3.13634 -0.00010 -0.00150 -0.00572 -0.00722 3.12913 D33 1.01282 -0.00003 -0.00181 -0.00503 -0.00684 1.00598 D34 0.03143 0.00003 -0.00081 0.00457 0.00376 0.03519 D35 -3.13335 0.00001 -0.00249 0.00227 -0.00022 -3.13356 D36 -3.11765 0.00001 0.00027 0.00687 0.00714 -3.11051 D37 0.00076 0.00000 -0.00141 0.00457 0.00316 0.00392 D38 -0.01138 0.00002 -0.00053 0.00393 0.00340 -0.00798 D39 3.11912 0.00002 -0.00005 0.00196 0.00191 3.12103 D40 3.13345 -0.00001 -0.00081 0.00191 0.00110 3.13456 D41 -0.01923 -0.00001 -0.00033 -0.00006 -0.00038 -0.01961 D42 -3.13630 -0.00003 -0.00064 -0.00207 -0.00271 -3.13901 D43 -0.00785 -0.00002 -0.00041 -0.00103 -0.00144 -0.00928 D44 0.00175 0.00001 -0.00034 0.00014 -0.00020 0.00154 D45 3.13021 0.00002 -0.00011 0.00118 0.00107 3.13127 D46 3.11998 0.00000 0.00018 -0.00093 -0.00075 3.11923 D47 -0.00212 -0.00001 0.00060 -0.00129 -0.00069 -0.00281 D48 -0.00944 0.00000 -0.00035 0.00123 0.00088 -0.00855 D49 -3.13154 -0.00001 0.00008 0.00087 0.00094 -3.13060 D50 0.04516 0.00012 0.00171 0.00651 0.00823 0.05339 D51 -1.89978 0.00006 0.00205 0.00612 0.00818 -1.89160 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.019133 0.001800 NO RMS Displacement 0.003103 0.001200 NO Predicted change in Energy=-5.284422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418239 0.248146 0.003173 2 6 0 -3.294691 2.736707 0.080447 3 6 0 -1.839616 1.163010 -1.024582 4 1 0 -1.102430 0.771349 -1.714564 5 6 0 -2.293911 2.426171 -1.013085 6 1 0 -1.991279 3.214360 -1.685966 7 1 0 -3.632764 3.791877 0.113347 8 1 0 -2.032823 -0.785735 -0.047483 9 6 0 -4.427348 1.715146 0.009673 10 6 0 -3.925957 0.318544 -0.027154 11 6 0 -5.709545 2.080193 -0.013327 12 1 0 -6.528731 1.374922 -0.060921 13 1 0 -6.038468 3.109303 0.024264 14 6 0 -4.696415 -0.771356 -0.067348 15 1 0 -5.776530 -0.736932 -0.069248 16 1 0 -4.306637 -1.778346 -0.083727 17 8 0 -2.608157 2.568485 1.338693 18 16 0 -1.956322 1.026266 1.649884 19 8 0 -2.714420 0.331177 2.679990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639522 0.000000 3 C 1.492669 2.411401 0.000000 4 H 2.226144 3.448291 1.083013 0.000000 5 C 2.406664 1.514531 1.342421 2.156419 0.000000 6 H 3.440045 2.246609 2.160663 2.599841 1.079628 7 H 3.747698 1.108494 3.379527 4.343667 2.219577 8 H 1.104545 3.743831 2.188529 2.463595 3.364059 9 C 2.487700 1.526927 2.840932 3.862490 2.470454 10 C 1.509666 2.501516 2.461870 3.320346 2.842134 11 C 3.766878 2.504261 4.103683 5.082597 3.575719 12 H 4.262614 3.511902 4.791800 5.704698 4.466031 13 H 4.614404 2.769530 4.745365 5.731844 3.945182 14 C 2.496887 3.780632 3.580415 4.243818 4.109820 15 H 3.500535 4.271780 4.474565 5.179690 4.798404 16 H 2.771330 4.629977 3.952591 4.407666 4.753182 17 O 2.683963 1.443194 2.855011 3.849584 2.376944 18 S 1.878961 2.679547 2.680502 3.480464 3.027392 19 O 2.694432 3.588998 3.896291 4.701528 4.266688 6 7 8 9 10 6 H 0.000000 7 H 2.503103 0.000000 8 H 4.322859 4.851825 0.000000 9 C 3.325247 2.225965 3.462863 0.000000 10 C 3.857510 3.488516 2.191758 1.484333 0.000000 11 C 4.231969 2.694240 4.661866 1.333348 2.506947 12 H 5.158757 3.776065 4.988166 2.129917 2.809182 13 H 4.394959 2.502250 5.587634 2.130632 3.500525 14 C 5.081694 4.689040 2.663704 2.502204 1.335329 15 H 5.705665 5.013899 3.744088 2.799859 2.130827 16 H 5.731942 5.614296 2.481294 3.496824 2.131916 17 O 3.153768 2.011959 3.674682 2.409136 2.943530 18 S 3.989596 3.580504 2.484000 3.044802 2.681938 19 O 5.281785 4.405389 3.025091 3.461226 2.965908 11 12 13 14 15 11 C 0.000000 12 H 1.082006 0.000000 13 H 1.081051 1.804353 0.000000 14 C 3.026662 2.822044 4.107190 0.000000 15 H 2.818476 2.241831 3.856278 1.080665 0.000000 16 H 4.106267 3.857631 5.186522 1.079918 1.801482 17 O 3.418332 4.330637 3.713117 4.182381 4.790268 18 S 4.238363 4.894419 4.862674 3.699790 4.545137 19 O 4.391331 4.811545 5.081354 3.562548 4.251551 16 17 18 19 16 H 0.000000 17 O 4.878837 0.000000 18 S 4.049103 1.702988 0.000000 19 O 3.824051 2.610732 1.455671 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 0.458927 0.401558 1.162741 2 6 0 -0.468148 -1.401496 -0.527408 3 6 0 0.341106 -0.983957 1.705444 4 1 0 0.648121 -1.170972 2.727053 5 6 0 -0.151791 -1.907172 0.864718 6 1 0 -0.310594 -2.950569 1.092099 7 1 0 -0.832575 -2.177075 -1.230565 8 1 0 0.852659 1.136137 1.887579 9 6 0 -1.379561 -0.182226 -0.408185 10 6 0 -0.847794 0.829134 0.539243 11 6 0 -2.516369 -0.078037 -1.097119 12 1 0 -3.176656 0.776577 -1.030835 13 1 0 -2.868274 -0.832516 -1.786753 14 6 0 -1.428733 1.998946 0.817005 15 1 0 -2.353216 2.326885 0.363545 16 1 0 -1.015983 2.722881 1.503867 17 8 0 0.780676 -0.980343 -1.115523 18 16 0 1.633002 0.245179 -0.295885 19 8 0 1.579657 1.503504 -1.025785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3596830 1.1185647 0.9673359 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 352.7926204793 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000776 -0.000153 -0.002390 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323556475220E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9991 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 0.000129118 -0.000132803 0.000044998 2 6 -0.000351176 -0.000035319 -0.000260398 3 6 0.000245483 -0.000070238 0.000008446 4 1 -0.000053240 -0.000127591 -0.000038971 5 6 0.000083111 0.000424462 -0.000030480 6 1 -0.000079118 0.000008989 0.000059720 7 1 -0.000008578 -0.000008836 -0.000025815 8 1 -0.000039263 -0.000017842 -0.000073142 9 6 -0.000045617 0.000037882 -0.000036647 10 6 -0.000112492 -0.000027053 0.000150773 11 6 0.000083875 0.000011939 -0.000058755 12 1 -0.000005642 0.000004142 0.000048005 13 1 -0.000015628 -0.000011389 0.000031136 14 6 0.000037364 -0.000012285 0.000023707 15 1 -0.000003276 -0.000013642 -0.000010033 16 1 -0.000026773 -0.000004692 -0.000025071 17 8 0.000329061 -0.000125006 0.000132832 18 16 -0.000056836 0.000167699 -0.000008061 19 8 -0.000110373 -0.000068418 0.000067757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424462 RMS 0.000116533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343431 RMS 0.000063471 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -5.97D-06 DEPred=-5.28D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 3.8823D+00 8.3512D-02 Trust test= 1.13D+00 RLast= 2.78D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00604 0.00765 0.00943 0.01008 0.01468 Eigenvalues --- 0.01635 0.02267 0.02682 0.02686 0.02697 Eigenvalues --- 0.02893 0.04660 0.05070 0.06434 0.07817 Eigenvalues --- 0.08042 0.08942 0.10495 0.11585 0.13171 Eigenvalues --- 0.14378 0.15113 0.15953 0.16000 0.16000 Eigenvalues --- 0.16012 0.16131 0.18558 0.20653 0.24154 Eigenvalues --- 0.25037 0.25448 0.27586 0.28157 0.28487 Eigenvalues --- 0.29490 0.30134 0.30895 0.31422 0.31558 Eigenvalues --- 0.31730 0.36361 0.37228 0.37230 0.37236 Eigenvalues --- 0.37787 0.46325 0.53253 0.57209 0.61116 Eigenvalues --- 0.72431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.25390669D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10163 0.02100 -0.09930 -0.00463 -0.01870 Iteration 1 RMS(Cart)= 0.00202450 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82074 0.00014 -0.00011 0.00044 0.00033 2.82106 R2 2.08729 0.00001 -0.00002 -0.00006 -0.00008 2.08721 R3 2.85286 0.00011 0.00001 0.00017 0.00019 2.85304 R4 3.55072 0.00003 0.00012 0.00010 0.00021 3.55094 R5 2.86205 0.00002 -0.00003 -0.00011 -0.00013 2.86191 R6 2.09475 -0.00001 -0.00004 -0.00006 -0.00011 2.09464 R7 2.88547 -0.00001 0.00005 -0.00009 -0.00004 2.88543 R8 2.72724 0.00024 -0.00010 0.00083 0.00073 2.72797 R9 2.04660 0.00003 -0.00002 0.00001 -0.00002 2.04658 R10 2.53681 0.00034 -0.00019 0.00042 0.00022 2.53703 R11 2.04020 -0.00005 0.00003 -0.00027 -0.00024 2.03996 R12 2.80498 0.00005 -0.00001 -0.00009 -0.00010 2.80489 R13 2.51966 -0.00006 0.00000 -0.00016 -0.00016 2.51951 R14 2.52341 0.00002 -0.00003 -0.00004 -0.00008 2.52333 R15 2.04470 0.00000 -0.00002 -0.00003 -0.00005 2.04465 R16 2.04289 -0.00001 0.00000 -0.00003 -0.00004 2.04285 R17 2.04216 0.00000 -0.00003 -0.00004 -0.00007 2.04210 R18 2.04075 0.00000 0.00000 -0.00003 -0.00004 2.04071 R19 3.21818 -0.00011 -0.00028 -0.00046 -0.00074 3.21744 R20 2.75082 0.00014 -0.00008 0.00060 0.00052 2.75134 A1 1.98980 -0.00002 -0.00019 -0.00034 -0.00053 1.98927 A2 1.92275 0.00006 -0.00011 0.00016 0.00006 1.92281 A3 1.82793 0.00000 0.00030 0.00066 0.00096 1.82889 A4 1.97275 -0.00002 0.00030 -0.00018 0.00013 1.97287 A5 1.91988 0.00005 -0.00009 0.00075 0.00066 1.92054 A6 1.81709 -0.00007 -0.00022 -0.00104 -0.00126 1.81583 A7 2.00218 -0.00007 0.00018 -0.00006 0.00011 2.00230 A8 1.89602 0.00014 -0.00017 0.00079 0.00063 1.89665 A9 1.86634 -0.00005 -0.00035 -0.00122 -0.00157 1.86477 A10 1.99543 -0.00001 -0.00016 -0.00032 -0.00048 1.99495 A11 1.80304 0.00005 0.00009 0.00035 0.00045 1.80348 A12 1.89157 -0.00007 0.00042 0.00037 0.00079 1.89236 A13 2.07245 -0.00009 0.00027 -0.00066 -0.00039 2.07206 A14 2.02599 -0.00003 0.00010 0.00028 0.00038 2.02637 A15 2.18474 0.00012 -0.00037 0.00038 0.00000 2.18475 A16 2.00726 -0.00007 -0.00003 -0.00042 -0.00046 2.00680 A17 2.07778 -0.00005 0.00031 -0.00015 0.00016 2.07794 A18 2.19784 0.00012 -0.00030 0.00058 0.00027 2.19811 A19 1.96067 0.00002 0.00009 0.00024 0.00033 1.96099 A20 2.13053 -0.00003 -0.00003 -0.00018 -0.00020 2.13033 A21 2.19198 0.00001 -0.00007 -0.00006 -0.00012 2.19186 A22 1.96138 0.00000 -0.00012 -0.00016 -0.00028 1.96110 A23 2.13978 -0.00002 0.00012 0.00009 0.00021 2.13999 A24 2.18195 0.00002 0.00001 0.00008 0.00009 2.18203 A25 2.15359 0.00000 -0.00004 -0.00006 -0.00010 2.15349 A26 2.15630 0.00002 -0.00006 0.00005 -0.00001 2.15629 A27 1.97325 -0.00002 0.00010 -0.00001 0.00009 1.97333 A28 2.15405 0.00000 -0.00003 -0.00003 -0.00006 2.15399 A29 2.15710 0.00003 -0.00012 0.00006 -0.00006 2.15705 A30 1.97189 -0.00003 0.00015 -0.00002 0.00013 1.97202 A31 2.03415 0.00002 0.00009 0.00002 0.00010 2.03425 A32 1.69188 0.00004 -0.00005 0.00000 -0.00005 1.69182 A33 1.86963 -0.00003 0.00006 -0.00007 0.00000 1.86963 A34 1.94164 -0.00001 -0.00057 -0.00050 -0.00107 1.94056 D1 -0.01242 0.00000 -0.00001 0.00122 0.00121 -0.01121 D2 3.12534 -0.00006 0.00018 -0.00020 -0.00002 3.12531 D3 -2.25169 -0.00001 -0.00018 0.00160 0.00142 -2.25027 D4 0.88607 -0.00006 0.00001 0.00017 0.00019 0.88625 D5 2.08692 0.00005 -0.00003 0.00240 0.00237 2.08929 D6 -1.05850 0.00000 0.00016 0.00097 0.00113 -1.05737 D7 -0.86971 0.00004 -0.00023 0.00027 0.00004 -0.86967 D8 2.28411 0.00002 -0.00020 -0.00067 -0.00087 2.28324 D9 -3.11829 0.00003 -0.00012 0.00073 0.00060 -3.11769 D10 0.03553 0.00002 -0.00010 -0.00021 -0.00031 0.03522 D11 1.08190 0.00003 -0.00004 0.00057 0.00053 1.08243 D12 -2.04747 0.00001 -0.00001 -0.00037 -0.00038 -2.04784 D13 0.94388 0.00000 -0.00110 -0.00233 -0.00343 0.94046 D14 2.94756 -0.00001 -0.00172 -0.00289 -0.00461 2.94295 D15 3.08917 0.00001 -0.00120 -0.00192 -0.00312 3.08605 D16 -1.19034 0.00000 -0.00182 -0.00248 -0.00430 -1.19464 D17 -1.07545 -0.00004 -0.00101 -0.00235 -0.00336 -1.07881 D18 0.92822 -0.00004 -0.00164 -0.00291 -0.00454 0.92368 D19 3.09672 0.00001 0.00000 0.00079 0.00079 3.09751 D20 -0.01972 -0.00004 0.00162 0.00036 0.00197 -0.01774 D21 -0.92916 0.00006 -0.00022 0.00099 0.00078 -0.92838 D22 2.23759 0.00001 0.00140 0.00056 0.00196 2.23955 D23 1.10894 0.00002 0.00001 0.00118 0.00119 1.11013 D24 -2.00749 -0.00003 0.00163 0.00074 0.00237 -2.00512 D25 0.88438 0.00000 -0.00007 -0.00037 -0.00043 0.88395 D26 -2.25812 -0.00002 0.00032 -0.00192 -0.00160 -2.25972 D27 -3.13775 0.00001 -0.00010 -0.00003 -0.00012 -3.13788 D28 0.00293 0.00000 0.00029 -0.00158 -0.00129 0.00164 D29 -1.13748 0.00002 0.00020 0.00046 0.00067 -1.13681 D30 2.00320 0.00001 0.00059 -0.00109 -0.00050 2.00270 D31 -1.03507 -0.00013 -0.00128 -0.00330 -0.00457 -1.03964 D32 3.12913 -0.00005 -0.00136 -0.00283 -0.00420 3.12493 D33 1.00598 -0.00003 -0.00144 -0.00283 -0.00426 1.00172 D34 0.03519 -0.00003 0.00027 -0.00079 -0.00052 0.03467 D35 -3.13356 0.00002 -0.00147 -0.00034 -0.00180 -3.13537 D36 -3.11051 -0.00009 0.00048 -0.00232 -0.00185 -3.11236 D37 0.00392 -0.00004 -0.00126 -0.00187 -0.00313 0.00079 D38 -0.00798 0.00002 0.00025 0.00020 0.00045 -0.00753 D39 3.12103 0.00003 0.00022 0.00116 0.00139 3.12242 D40 3.13456 0.00003 -0.00016 0.00182 0.00166 3.13622 D41 -0.01961 0.00005 -0.00018 0.00278 0.00260 -0.01701 D42 -3.13901 0.00005 -0.00062 0.00206 0.00144 -3.13757 D43 -0.00928 -0.00002 -0.00029 -0.00021 -0.00050 -0.00978 D44 0.00154 0.00003 -0.00018 0.00029 0.00011 0.00166 D45 3.13127 -0.00004 0.00016 -0.00198 -0.00182 3.12945 D46 3.11923 0.00002 -0.00005 0.00085 0.00080 3.12003 D47 -0.00281 -0.00001 0.00014 -0.00023 -0.00009 -0.00290 D48 -0.00855 0.00000 -0.00002 -0.00020 -0.00022 -0.00878 D49 -3.13060 -0.00003 0.00017 -0.00129 -0.00112 -3.13172 D50 0.05339 0.00005 0.00158 0.00330 0.00488 0.05827 D51 -1.89160 0.00007 0.00169 0.00352 0.00521 -1.88639 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.013789 0.001800 NO RMS Displacement 0.002025 0.001200 NO Predicted change in Energy=-1.955358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417745 0.248109 0.003238 2 6 0 -3.294455 2.736651 0.079447 3 6 0 -1.839245 1.163013 -1.024803 4 1 0 -1.103026 0.770652 -1.715408 5 6 0 -2.293338 2.426376 -1.013750 6 1 0 -1.989646 3.214756 -1.685728 7 1 0 -3.633279 3.791532 0.111990 8 1 0 -2.031980 -0.785574 -0.047842 9 6 0 -4.426855 1.714776 0.009597 10 6 0 -3.925580 0.318181 -0.026997 11 6 0 -5.709043 2.079659 -0.011572 12 1 0 -6.528152 1.374207 -0.057180 13 1 0 -6.038038 3.108673 0.027416 14 6 0 -4.695989 -0.771677 -0.067939 15 1 0 -5.776066 -0.737190 -0.070498 16 1 0 -4.306132 -1.778601 -0.085130 17 8 0 -2.605798 2.569265 1.337086 18 16 0 -1.958198 1.026196 1.650757 19 8 0 -2.721716 0.334280 2.679381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639558 0.000000 3 C 1.492842 2.411087 0.000000 4 H 2.226046 3.448045 1.083005 0.000000 5 C 2.407195 1.514459 1.342538 2.156522 0.000000 6 H 3.440475 2.246543 2.160809 2.600119 1.079503 7 H 3.747692 1.108438 3.379345 4.343648 2.219546 8 H 1.104502 3.743810 2.188284 2.462838 3.364209 9 C 2.487503 1.526904 2.840801 3.861975 2.470933 10 C 1.509765 2.501729 2.462144 3.319981 2.842953 11 C 3.766622 2.504028 4.103927 5.082514 3.576537 12 H 4.262298 3.511654 4.792363 5.704909 4.467184 13 H 4.614101 2.769180 4.745801 5.732201 3.946181 14 C 2.497083 3.780792 3.580447 4.242913 4.110333 15 H 3.500652 4.271820 4.474374 5.178476 4.798673 16 H 2.771528 4.630127 3.952418 4.406403 4.753473 17 O 2.683706 1.443580 2.853712 3.848513 2.375812 18 S 1.879075 2.679600 2.681695 3.482483 3.028600 19 O 2.694729 3.585955 3.896990 4.703695 4.266098 6 7 8 9 10 6 H 0.000000 7 H 2.503196 0.000000 8 H 4.322858 4.851763 0.000000 9 C 3.326267 2.225570 3.462726 0.000000 10 C 3.858676 3.488399 2.191901 1.484282 0.000000 11 C 4.233812 2.693432 4.661724 1.333265 2.506748 12 H 5.161184 3.775231 4.988015 2.129764 2.808822 13 H 4.397226 2.501263 5.587425 2.130535 3.500327 14 C 5.082635 4.688775 2.664120 2.502178 1.335289 15 H 5.706472 5.013398 3.744466 2.799808 2.130727 16 H 5.732507 5.614087 2.481786 3.496746 2.131829 17 O 3.151779 2.012590 3.674538 2.410109 2.944474 18 S 3.990353 3.580612 2.484591 3.043323 2.680809 19 O 5.280838 4.401708 3.027797 3.455577 2.962099 11 12 13 14 15 11 C 0.000000 12 H 1.081980 0.000000 13 H 1.081031 1.804367 0.000000 14 C 3.026479 2.821658 4.106983 0.000000 15 H 2.818262 2.241385 3.856018 1.080631 0.000000 16 H 4.106062 3.857246 5.186291 1.079898 1.801515 17 O 3.418878 4.330935 3.713014 4.183884 4.792132 18 S 4.235796 4.891077 4.859737 3.698887 4.544047 19 O 4.383115 4.801995 5.072293 3.559306 4.247226 16 17 18 19 16 H 0.000000 17 O 4.880345 0.000000 18 S 4.048825 1.702596 0.000000 19 O 3.823239 2.609664 1.455945 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 0.458341 0.400748 1.164042 2 6 0 -0.463717 -1.402309 -0.528902 3 6 0 0.344137 -0.986180 1.704380 4 1 0 0.650294 -1.173459 2.726190 5 6 0 -0.145880 -1.909744 0.862168 6 1 0 -0.300358 -2.954151 1.087283 7 1 0 -0.826463 -2.177340 -1.233443 8 1 0 0.849769 1.134721 1.890674 9 6 0 -1.377995 -0.185359 -0.408224 10 6 0 -0.849452 0.825980 0.540949 11 6 0 -2.513925 -0.082377 -1.098625 12 1 0 -3.175617 0.771121 -1.032400 13 1 0 -2.862750 -0.835975 -1.790750 14 6 0 -1.434232 1.993242 0.821178 15 1 0 -2.359838 2.318960 0.368495 16 1 0 -1.024164 2.716739 1.510073 17 8 0 0.785483 -0.978125 -1.114984 18 16 0 1.631715 0.251534 -0.296044 19 8 0 1.569269 1.509480 -1.026419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3586284 1.1195982 0.9681180 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 352.8156516461 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000725 -0.000072 -0.001590 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323575920744E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9991 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 0.000066338 -0.000052154 0.000009666 2 6 -0.000191802 -0.000003445 -0.000196884 3 6 0.000124656 -0.000043302 0.000035262 4 1 0.000000372 -0.000096318 0.000002725 5 6 0.000089624 0.000181851 0.000008598 6 1 -0.000095112 0.000020005 -0.000009703 7 1 0.000025192 0.000011777 0.000011656 8 1 -0.000038410 -0.000019468 -0.000025770 9 6 0.000093268 0.000040410 0.000107138 10 6 -0.000011809 0.000009930 -0.000025099 11 6 -0.000022061 0.000041821 0.000055937 12 1 -0.000030489 -0.000000493 -0.000004190 13 1 -0.000029310 0.000005499 -0.000028185 14 6 0.000046623 -0.000036111 -0.000031830 15 1 -0.000023258 -0.000022841 0.000015361 16 1 -0.000031007 -0.000018177 0.000007450 17 8 0.000106654 -0.000045050 0.000043482 18 16 -0.000123004 0.000061949 0.000094342 19 8 0.000043534 -0.000035884 -0.000069955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196884 RMS 0.000066743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195112 RMS 0.000039870 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.94D-06 DEPred=-1.96D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 3.8823D+00 5.0282D-02 Trust test= 9.94D-01 RLast= 1.68D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00490 0.00818 0.00959 0.01041 0.01506 Eigenvalues --- 0.01796 0.02312 0.02682 0.02684 0.02723 Eigenvalues --- 0.03065 0.04576 0.05067 0.06347 0.07447 Eigenvalues --- 0.07852 0.08941 0.10395 0.11604 0.13375 Eigenvalues --- 0.14437 0.15341 0.15951 0.15999 0.16000 Eigenvalues --- 0.16005 0.16045 0.18299 0.20697 0.23858 Eigenvalues --- 0.25061 0.25196 0.27573 0.28149 0.28392 Eigenvalues --- 0.29522 0.30246 0.30947 0.31422 0.31562 Eigenvalues --- 0.31605 0.36626 0.37230 0.37230 0.37240 Eigenvalues --- 0.37941 0.46689 0.53219 0.58031 0.60732 Eigenvalues --- 0.71052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.72990483D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14019 -0.01355 -0.25346 0.09956 0.02725 Iteration 1 RMS(Cart)= 0.00171451 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 0.00003 0.00001 0.00005 0.00006 2.82112 R2 2.08721 0.00001 -0.00005 -0.00002 -0.00007 2.08714 R3 2.85304 0.00004 0.00005 0.00011 0.00016 2.85320 R4 3.55094 0.00000 0.00005 0.00011 0.00016 3.55110 R5 2.86191 0.00003 -0.00002 0.00012 0.00010 2.86201 R6 2.09464 0.00000 -0.00003 -0.00001 -0.00004 2.09461 R7 2.88543 -0.00003 -0.00016 -0.00002 -0.00017 2.88526 R8 2.72797 0.00009 0.00027 0.00019 0.00046 2.72844 R9 2.04658 0.00003 -0.00002 0.00005 0.00003 2.04661 R10 2.53703 0.00020 0.00018 -0.00008 0.00010 2.53713 R11 2.03996 -0.00001 -0.00010 -0.00005 -0.00015 2.03981 R12 2.80489 0.00009 0.00001 0.00009 0.00010 2.80499 R13 2.51951 0.00009 -0.00001 0.00011 0.00010 2.51961 R14 2.52333 0.00007 -0.00001 0.00008 0.00007 2.52340 R15 2.04465 0.00002 -0.00001 0.00005 0.00004 2.04469 R16 2.04285 0.00001 -0.00001 0.00002 0.00002 2.04287 R17 2.04210 0.00002 -0.00001 0.00005 0.00003 2.04213 R18 2.04071 0.00001 -0.00001 0.00000 -0.00001 2.04071 R19 3.21744 -0.00002 -0.00009 -0.00009 -0.00018 3.21726 R20 2.75134 -0.00006 0.00027 -0.00031 -0.00004 2.75130 A1 1.98927 -0.00002 -0.00007 -0.00005 -0.00012 1.98916 A2 1.92281 0.00004 0.00015 0.00005 0.00020 1.92301 A3 1.82889 0.00001 -0.00004 0.00021 0.00016 1.82906 A4 1.97287 -0.00001 -0.00005 -0.00024 -0.00029 1.97259 A5 1.92054 0.00003 0.00022 0.00035 0.00057 1.92111 A6 1.81583 -0.00005 -0.00022 -0.00030 -0.00052 1.81531 A7 2.00230 -0.00003 0.00001 -0.00002 -0.00001 2.00229 A8 1.89665 0.00008 0.00005 0.00081 0.00086 1.89750 A9 1.86477 -0.00001 -0.00005 -0.00053 -0.00058 1.86419 A10 1.99495 0.00000 -0.00018 0.00025 0.00008 1.99503 A11 1.80348 0.00002 0.00018 -0.00027 -0.00009 1.80339 A12 1.89236 -0.00007 0.00000 -0.00042 -0.00042 1.89194 A13 2.07206 -0.00009 -0.00024 -0.00046 -0.00070 2.07136 A14 2.02637 -0.00001 0.00004 0.00007 0.00011 2.02648 A15 2.18475 0.00009 0.00018 0.00039 0.00058 2.18533 A16 2.00680 -0.00004 -0.00011 -0.00005 -0.00015 2.00665 A17 2.07794 -0.00005 -0.00010 -0.00028 -0.00037 2.07757 A18 2.19811 0.00009 0.00019 0.00034 0.00053 2.19864 A19 1.96099 0.00001 0.00002 0.00002 0.00005 1.96104 A20 2.13033 -0.00003 -0.00007 -0.00005 -0.00011 2.13021 A21 2.19186 0.00002 0.00004 0.00002 0.00007 2.19193 A22 1.96110 -0.00001 0.00002 -0.00005 -0.00003 1.96107 A23 2.13999 -0.00003 -0.00002 -0.00008 -0.00010 2.13989 A24 2.18203 0.00004 0.00000 0.00012 0.00012 2.18216 A25 2.15349 0.00001 0.00000 0.00004 0.00004 2.15353 A26 2.15629 0.00002 0.00002 0.00014 0.00017 2.15645 A27 1.97333 -0.00003 -0.00003 -0.00017 -0.00020 1.97314 A28 2.15399 0.00001 0.00000 0.00003 0.00004 2.15402 A29 2.15705 0.00003 0.00002 0.00018 0.00019 2.15724 A30 1.97202 -0.00004 -0.00002 -0.00022 -0.00024 1.97179 A31 2.03425 0.00001 0.00000 -0.00002 -0.00002 2.03423 A32 1.69182 0.00002 -0.00001 -0.00001 -0.00002 1.69180 A33 1.86963 -0.00006 0.00007 -0.00032 -0.00025 1.86938 A34 1.94056 0.00005 -0.00010 0.00035 0.00025 1.94081 D1 -0.01121 -0.00001 -0.00032 -0.00006 -0.00038 -0.01159 D2 3.12531 -0.00003 -0.00108 -0.00029 -0.00138 3.12394 D3 -2.25027 -0.00001 -0.00033 0.00027 -0.00006 -2.25033 D4 0.88625 -0.00004 -0.00109 0.00003 -0.00106 0.88520 D5 2.08929 0.00003 -0.00012 0.00049 0.00037 2.08965 D6 -1.05737 0.00000 -0.00088 0.00025 -0.00063 -1.05801 D7 -0.86967 0.00000 -0.00025 -0.00093 -0.00118 -0.87086 D8 2.28324 0.00001 0.00000 -0.00074 -0.00074 2.28250 D9 -3.11769 0.00000 -0.00025 -0.00071 -0.00096 -3.11864 D10 0.03522 0.00001 0.00000 -0.00051 -0.00051 0.03471 D11 1.08243 0.00001 -0.00035 -0.00082 -0.00117 1.08126 D12 -2.04784 0.00001 -0.00010 -0.00062 -0.00072 -2.04857 D13 0.94046 0.00000 -0.00062 -0.00087 -0.00149 0.93897 D14 2.94295 0.00004 -0.00072 -0.00058 -0.00130 2.94165 D15 3.08605 0.00000 -0.00061 -0.00061 -0.00122 3.08483 D16 -1.19464 0.00004 -0.00071 -0.00032 -0.00103 -1.19567 D17 -1.07881 -0.00003 -0.00068 -0.00088 -0.00156 -1.08037 D18 0.92368 0.00001 -0.00078 -0.00059 -0.00137 0.92231 D19 3.09751 -0.00002 -0.00066 -0.00029 -0.00095 3.09656 D20 -0.01774 -0.00005 -0.00038 -0.00113 -0.00151 -0.01925 D21 -0.92838 0.00003 -0.00085 0.00075 -0.00010 -0.92849 D22 2.23955 0.00000 -0.00057 -0.00009 -0.00066 2.23889 D23 1.11013 -0.00002 -0.00085 0.00039 -0.00047 1.10967 D24 -2.00512 -0.00005 -0.00057 -0.00045 -0.00103 -2.00615 D25 0.88395 -0.00003 -0.00042 -0.00163 -0.00205 0.88190 D26 -2.25972 -0.00002 -0.00037 -0.00165 -0.00202 -2.26173 D27 -3.13788 0.00000 -0.00051 -0.00075 -0.00126 -3.13913 D28 0.00164 0.00001 -0.00046 -0.00076 -0.00122 0.00042 D29 -1.13681 -0.00003 -0.00039 -0.00121 -0.00160 -1.13841 D30 2.00270 -0.00001 -0.00034 -0.00123 -0.00156 2.00114 D31 -1.03964 -0.00004 -0.00092 -0.00123 -0.00215 -1.04179 D32 3.12493 -0.00001 -0.00099 -0.00083 -0.00183 3.12310 D33 1.00172 0.00001 -0.00089 -0.00078 -0.00166 1.00005 D34 0.03467 0.00000 0.00147 -0.00014 0.00133 0.03600 D35 -3.13537 0.00003 0.00116 0.00076 0.00192 -3.13344 D36 -3.11236 -0.00003 0.00065 -0.00039 0.00026 -3.11211 D37 0.00079 0.00000 0.00034 0.00050 0.00085 0.00164 D38 -0.00753 0.00004 0.00082 0.00172 0.00254 -0.00500 D39 3.12242 0.00003 0.00056 0.00152 0.00208 3.12450 D40 3.13622 0.00002 0.00076 0.00174 0.00251 3.13873 D41 -0.01701 0.00001 0.00051 0.00154 0.00205 -0.01497 D42 -3.13757 -0.00001 0.00023 -0.00035 -0.00012 -3.13770 D43 -0.00978 0.00001 -0.00027 0.00101 0.00074 -0.00904 D44 0.00166 0.00001 0.00029 -0.00037 -0.00009 0.00157 D45 3.12945 0.00003 -0.00021 0.00099 0.00078 3.13023 D46 3.12003 -0.00002 -0.00005 -0.00070 -0.00075 3.11928 D47 -0.00290 0.00000 -0.00034 0.00026 -0.00009 -0.00299 D48 -0.00878 -0.00001 0.00023 -0.00048 -0.00024 -0.00902 D49 -3.13172 0.00001 -0.00006 0.00048 0.00042 -3.13130 D50 0.05827 0.00002 0.00119 0.00135 0.00254 0.06081 D51 -1.88639 0.00007 0.00114 0.00161 0.00275 -1.88363 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007662 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-6.795349D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417413 0.248153 0.003511 2 6 0 -3.294376 2.736721 0.078191 3 6 0 -1.838052 1.162885 -1.024241 4 1 0 -1.101361 0.769695 -1.713892 5 6 0 -2.292884 2.426048 -1.014621 6 1 0 -1.990290 3.214051 -1.687406 7 1 0 -3.633176 3.791604 0.110265 8 1 0 -2.031882 -0.785583 -0.047449 9 6 0 -4.426680 1.714757 0.010113 10 6 0 -3.925317 0.318168 -0.027630 11 6 0 -5.708965 2.079621 -0.008785 12 1 0 -6.528173 1.374173 -0.053219 13 1 0 -6.038076 3.108604 0.030274 14 6 0 -4.695557 -0.771812 -0.069721 15 1 0 -5.775660 -0.737547 -0.072266 16 1 0 -4.305731 -1.778737 -0.087361 17 8 0 -2.605125 2.570146 1.335894 18 16 0 -1.959792 1.026625 1.651483 19 8 0 -2.725771 0.335714 2.678924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639623 0.000000 3 C 1.492873 2.411057 0.000000 4 H 2.225640 3.448197 1.083019 0.000000 5 C 2.407349 1.514510 1.342589 2.156898 0.000000 6 H 3.440667 2.246290 2.161075 2.601109 1.079422 7 H 3.747735 1.108419 3.379310 4.343911 2.219571 8 H 1.104465 3.743835 2.188200 2.462071 3.364241 9 C 2.487593 1.526813 2.841733 3.863040 2.471659 10 C 1.509849 2.501736 2.462409 3.319952 2.842912 11 C 3.766794 2.503915 4.105548 5.084615 3.577895 12 H 4.262568 3.511588 4.794242 5.707321 4.468602 13 H 4.614336 2.769203 4.747424 5.734437 3.947677 14 C 2.497125 3.780872 3.580433 4.242380 4.109986 15 H 3.500738 4.271996 4.474668 5.178395 4.798551 16 H 2.771694 4.630292 3.952256 4.405462 4.753060 17 O 2.683679 1.443826 2.852897 3.847613 2.375538 18 S 1.879161 2.679700 2.681955 3.482623 3.029430 19 O 2.694547 3.584963 3.896881 4.703603 4.266048 6 7 8 9 10 6 H 0.000000 7 H 2.502851 0.000000 8 H 4.322992 4.851768 0.000000 9 C 3.326477 2.225527 3.462668 0.000000 10 C 3.858151 3.488426 2.191747 1.484335 0.000000 11 C 4.234767 2.693318 4.661741 1.333319 2.506885 12 H 5.162180 3.775143 4.988107 2.129855 2.809032 13 H 4.398423 2.501286 5.587516 2.130685 3.500520 14 C 5.081583 4.688903 2.663804 2.502338 1.335327 15 H 5.705509 5.013657 3.744168 2.800059 2.130797 16 H 5.731435 5.614275 2.481600 3.496945 2.131969 17 O 3.151663 2.012713 3.674666 2.409865 2.945083 18 S 3.991734 3.580597 2.485088 3.041899 2.680414 19 O 5.281155 4.400519 3.028514 3.452159 2.960515 11 12 13 14 15 11 C 0.000000 12 H 1.082004 0.000000 13 H 1.081040 1.804278 0.000000 14 C 3.026777 2.822057 4.107309 0.000000 15 H 2.818672 2.241874 3.856457 1.080649 0.000000 16 H 4.106356 3.857622 5.186614 1.079895 1.801386 17 O 3.417983 4.330161 3.712107 4.185015 4.793333 18 S 4.233390 4.888445 4.857505 3.698828 4.543617 19 O 4.377721 4.795963 5.067113 3.558331 4.245322 16 17 18 19 16 H 0.000000 17 O 4.881650 0.000000 18 S 4.049328 1.702501 0.000000 19 O 3.823546 2.609784 1.455925 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 0.458432 0.400643 1.164510 2 6 0 -0.461340 -1.403231 -0.528909 3 6 0 0.347777 -0.986989 1.703862 4 1 0 0.655317 -1.173644 2.725385 5 6 0 -0.141904 -1.910908 0.861762 6 1 0 -0.295717 -2.955446 1.086335 7 1 0 -0.822891 -2.178527 -1.233740 8 1 0 0.848390 1.134888 1.891600 9 6 0 -1.376903 -0.187348 -0.408363 10 6 0 -0.850721 0.823655 0.542560 11 6 0 -2.511985 -0.084935 -1.100346 12 1 0 -3.174763 0.767761 -1.034262 13 1 0 -2.859495 -0.838492 -1.793192 14 6 0 -1.438119 1.989150 0.824846 15 1 0 -2.364364 2.313721 0.372601 16 1 0 -1.029627 2.712645 1.514673 17 8 0 0.787490 -0.977042 -1.114928 18 16 0 1.630545 0.255405 -0.297100 19 8 0 1.562886 1.513340 -1.026989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577628 1.1200906 0.9687261 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 352.8238554922 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000369 -0.000189 -0.001023 Ang= -0.13 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) = -0.323585056329E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9991 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 0.000016397 0.000014704 0.000026328 2 6 -0.000082607 -0.000005088 -0.000083028 3 6 0.000017065 -0.000053091 -0.000002844 4 1 0.000009156 -0.000028013 -0.000008960 5 6 -0.000001339 0.000063646 0.000045669 6 1 -0.000022645 0.000024844 -0.000016460 7 1 0.000021600 0.000012720 -0.000000345 8 1 -0.000008072 -0.000018342 0.000006472 9 6 0.000041116 0.000020319 -0.000000807 10 6 -0.000023769 -0.000003242 0.000007879 11 6 0.000017853 0.000005102 -0.000010151 12 1 -0.000014266 -0.000004950 0.000018973 13 1 -0.000009295 0.000001690 0.000002910 14 6 0.000047693 0.000015787 0.000008300 15 1 -0.000014249 -0.000008683 -0.000007485 16 1 -0.000013321 -0.000005522 -0.000009737 17 8 0.000061631 -0.000056134 0.000009719 18 16 -0.000079187 0.000070902 0.000048931 19 8 0.000036238 -0.000046649 -0.000035363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083028 RMS 0.000032493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075274 RMS 0.000017697 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -9.14D-07 DEPred=-6.80D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.95D-03 DXMaxT set to 2.31D+00 ITU= 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00407 0.00933 0.01005 0.01046 0.01453 Eigenvalues --- 0.01776 0.02308 0.02640 0.02683 0.02725 Eigenvalues --- 0.03233 0.04474 0.04970 0.06027 0.07221 Eigenvalues --- 0.07918 0.09162 0.10573 0.11582 0.12985 Eigenvalues --- 0.14146 0.15210 0.15963 0.15992 0.16000 Eigenvalues --- 0.16002 0.16163 0.18047 0.20738 0.23549 Eigenvalues --- 0.25005 0.25171 0.27695 0.28241 0.28341 Eigenvalues --- 0.29647 0.30246 0.31066 0.31443 0.31576 Eigenvalues --- 0.31838 0.36728 0.37226 0.37230 0.37238 Eigenvalues --- 0.38091 0.47869 0.53055 0.57486 0.60764 Eigenvalues --- 0.69206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.31205991D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30342 -0.21878 -0.15589 0.03446 0.03679 Iteration 1 RMS(Cart)= 0.00128773 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82112 0.00001 0.00015 -0.00017 -0.00003 2.82109 R2 2.08714 0.00001 0.00002 0.00001 0.00003 2.08717 R3 2.85320 0.00000 0.00007 -0.00003 0.00005 2.85325 R4 3.55110 -0.00001 0.00003 -0.00010 -0.00007 3.55103 R5 2.86201 -0.00003 0.00004 -0.00012 -0.00007 2.86194 R6 2.09461 0.00001 0.00002 -0.00002 -0.00001 2.09460 R7 2.88526 -0.00003 -0.00005 -0.00015 -0.00020 2.88506 R8 2.72844 0.00005 0.00023 0.00010 0.00033 2.72877 R9 2.04661 0.00002 0.00004 0.00001 0.00005 2.04666 R10 2.53713 0.00008 0.00015 -0.00004 0.00011 2.53724 R11 2.03981 0.00002 -0.00005 0.00006 0.00001 2.03982 R12 2.80499 0.00001 0.00001 0.00001 0.00002 2.80501 R13 2.51961 0.00001 -0.00001 0.00003 0.00003 2.51963 R14 2.52340 -0.00001 0.00003 -0.00007 -0.00004 2.52336 R15 2.04469 0.00001 0.00002 0.00003 0.00005 2.04474 R16 2.04287 0.00000 0.00000 0.00001 0.00001 2.04288 R17 2.04213 0.00001 0.00002 0.00003 0.00005 2.04218 R18 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R19 3.21726 -0.00003 -0.00001 -0.00014 -0.00014 3.21712 R20 2.75130 -0.00002 0.00002 -0.00005 -0.00003 2.75127 A1 1.98916 -0.00001 0.00001 -0.00001 0.00000 1.98915 A2 1.92301 0.00000 0.00008 -0.00015 -0.00007 1.92293 A3 1.82906 0.00002 0.00004 0.00014 0.00018 1.82924 A4 1.97259 0.00000 -0.00014 -0.00007 -0.00022 1.97237 A5 1.92111 0.00000 0.00017 0.00004 0.00021 1.92132 A6 1.81531 -0.00001 -0.00014 0.00008 -0.00007 1.81525 A7 2.00229 -0.00002 -0.00007 -0.00003 -0.00010 2.00218 A8 1.89750 0.00002 0.00030 0.00015 0.00044 1.89795 A9 1.86419 0.00000 -0.00010 -0.00013 -0.00023 1.86397 A10 1.99503 0.00001 0.00009 0.00015 0.00024 1.99527 A11 1.80339 0.00001 -0.00005 -0.00001 -0.00006 1.80333 A12 1.89194 -0.00003 -0.00022 -0.00017 -0.00039 1.89155 A13 2.07136 -0.00002 -0.00029 -0.00001 -0.00030 2.07106 A14 2.02648 -0.00001 0.00000 -0.00002 -0.00002 2.02647 A15 2.18533 0.00002 0.00029 0.00003 0.00032 2.18564 A16 2.00665 -0.00001 -0.00007 0.00005 -0.00001 2.00664 A17 2.07757 -0.00002 -0.00020 -0.00005 -0.00024 2.07733 A18 2.19864 0.00003 0.00028 -0.00001 0.00027 2.19891 A19 1.96104 0.00001 0.00001 0.00000 0.00001 1.96106 A20 2.13021 0.00000 -0.00003 0.00001 -0.00002 2.13019 A21 2.19193 -0.00001 0.00001 -0.00001 0.00000 2.19193 A22 1.96107 0.00000 0.00001 -0.00001 0.00001 1.96108 A23 2.13989 -0.00001 -0.00004 -0.00005 -0.00009 2.13980 A24 2.18216 0.00002 0.00003 0.00006 0.00009 2.18224 A25 2.15353 0.00000 0.00001 0.00000 0.00002 2.15355 A26 2.15645 0.00001 0.00006 0.00003 0.00009 2.15654 A27 1.97314 -0.00001 -0.00007 -0.00004 -0.00011 1.97303 A28 2.15402 0.00000 0.00001 0.00001 0.00002 2.15404 A29 2.15724 0.00001 0.00009 0.00005 0.00014 2.15738 A30 1.97179 -0.00002 -0.00011 -0.00005 -0.00016 1.97162 A31 2.03423 0.00002 0.00000 0.00008 0.00008 2.03431 A32 1.69180 0.00000 -0.00001 -0.00006 -0.00006 1.69174 A33 1.86938 -0.00004 -0.00012 -0.00020 -0.00032 1.86906 A34 1.94081 0.00005 0.00020 0.00044 0.00064 1.94146 D1 -0.01159 0.00000 0.00025 -0.00041 -0.00016 -0.01175 D2 3.12394 0.00000 -0.00040 -0.00017 -0.00057 3.12337 D3 -2.25033 0.00000 0.00037 -0.00017 0.00020 -2.25013 D4 0.88520 0.00000 -0.00027 0.00006 -0.00021 0.88498 D5 2.08965 0.00000 0.00049 -0.00027 0.00022 2.08987 D6 -1.05801 0.00001 -0.00016 -0.00003 -0.00019 -1.05820 D7 -0.87086 -0.00001 -0.00024 -0.00062 -0.00086 -0.87171 D8 2.28250 -0.00001 -0.00026 -0.00097 -0.00123 2.28127 D9 -3.11864 0.00000 -0.00019 -0.00043 -0.00062 -3.11926 D10 0.03471 0.00000 -0.00022 -0.00077 -0.00100 0.03372 D11 1.08126 0.00001 -0.00024 -0.00048 -0.00072 1.08055 D12 -2.04857 0.00001 -0.00026 -0.00083 -0.00109 -2.04966 D13 0.93897 -0.00001 -0.00025 -0.00025 -0.00050 0.93847 D14 2.94165 0.00003 -0.00006 0.00015 0.00008 2.94174 D15 3.08483 0.00000 -0.00012 -0.00016 -0.00028 3.08455 D16 -1.19567 0.00004 0.00006 0.00025 0.00031 -1.19537 D17 -1.08037 -0.00001 -0.00029 -0.00018 -0.00046 -1.08083 D18 0.92231 0.00003 -0.00011 0.00023 0.00012 0.92243 D19 3.09656 -0.00001 -0.00028 -0.00023 -0.00051 3.09605 D20 -0.01925 -0.00002 -0.00096 0.00004 -0.00092 -0.02017 D21 -0.92849 0.00001 0.00004 0.00008 0.00012 -0.92836 D22 2.23889 0.00000 -0.00064 0.00035 -0.00029 2.23860 D23 1.10967 -0.00002 -0.00011 -0.00012 -0.00023 1.10944 D24 -2.00615 -0.00002 -0.00079 0.00015 -0.00064 -2.00678 D25 0.88190 0.00000 -0.00049 -0.00065 -0.00114 0.88076 D26 -2.26173 -0.00001 -0.00078 -0.00106 -0.00184 -2.26357 D27 -3.13913 0.00000 -0.00026 -0.00044 -0.00070 -3.13984 D28 0.00042 0.00000 -0.00055 -0.00085 -0.00140 -0.00098 D29 -1.13841 0.00000 -0.00042 -0.00048 -0.00090 -1.13931 D30 2.00114 0.00000 -0.00070 -0.00089 -0.00160 1.99954 D31 -1.04179 -0.00001 -0.00042 -0.00026 -0.00067 -1.04246 D32 3.12310 0.00000 -0.00026 -0.00016 -0.00042 3.12268 D33 1.00005 0.00000 -0.00023 -0.00024 -0.00047 0.99958 D34 0.03600 -0.00001 0.00026 0.00010 0.00036 0.03636 D35 -3.13344 0.00000 0.00098 -0.00020 0.00079 -3.13265 D36 -3.11211 -0.00001 -0.00044 0.00035 -0.00008 -3.11219 D37 0.00164 0.00000 0.00029 0.00006 0.00035 0.00198 D38 -0.00500 0.00001 0.00059 0.00085 0.00145 -0.00355 D39 3.12450 0.00001 0.00062 0.00121 0.00183 3.12633 D40 3.13873 0.00002 0.00089 0.00128 0.00217 3.14090 D41 -0.01497 0.00002 0.00092 0.00164 0.00256 -0.01241 D42 -3.13770 0.00002 0.00041 0.00066 0.00107 -3.13663 D43 -0.00904 0.00000 0.00027 0.00025 0.00052 -0.00852 D44 0.00157 0.00001 0.00008 0.00020 0.00028 0.00185 D45 3.13023 0.00000 -0.00006 -0.00021 -0.00027 3.12996 D46 3.11928 0.00001 -0.00010 0.00049 0.00039 3.11967 D47 -0.00299 -0.00001 -0.00003 -0.00010 -0.00013 -0.00312 D48 -0.00902 0.00001 -0.00013 0.00010 -0.00003 -0.00906 D49 -3.13130 -0.00001 -0.00006 -0.00049 -0.00055 -3.13185 D50 0.06081 0.00001 0.00044 0.00041 0.00085 0.06166 D51 -1.88363 0.00004 0.00053 0.00053 0.00106 -1.88258 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006613 0.001800 NO RMS Displacement 0.001288 0.001200 NO Predicted change in Energy=-2.124973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417274 0.248281 0.004123 2 6 0 -3.294435 2.736829 0.077173 3 6 0 -1.837489 1.162537 -1.023792 4 1 0 -1.100590 0.768706 -1.712900 5 6 0 -2.292619 2.425661 -1.015147 6 1 0 -1.990475 3.213363 -1.688496 7 1 0 -3.633030 3.791792 0.108686 8 1 0 -2.031915 -0.785560 -0.046381 9 6 0 -4.426625 1.714830 0.010129 10 6 0 -3.925186 0.318263 -0.027843 11 6 0 -5.708982 2.079578 -0.007007 12 1 0 -6.528230 1.374031 -0.049719 13 1 0 -6.038223 3.108515 0.032401 14 6 0 -4.695248 -0.771768 -0.071190 15 1 0 -5.775377 -0.737652 -0.074692 16 1 0 -4.305427 -1.778678 -0.089469 17 8 0 -2.605199 2.570843 1.335164 18 16 0 -1.960670 1.027337 1.652058 19 8 0 -2.727289 0.336378 2.678967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639626 0.000000 3 C 1.492858 2.411061 0.000000 4 H 2.225458 3.448308 1.083047 0.000000 5 C 2.407371 1.514472 1.342647 2.157149 0.000000 6 H 3.440760 2.246104 2.161278 2.601699 1.079428 7 H 3.747728 1.108416 3.379269 4.344016 2.219463 8 H 1.104481 3.743855 2.188199 2.461786 3.364285 9 C 2.487628 1.526706 2.842120 3.863481 2.471932 10 C 1.509874 2.501667 2.462355 3.319737 2.842739 11 C 3.766845 2.503817 4.106493 5.085837 3.578779 12 H 4.262649 3.511516 4.795477 5.708928 4.469717 13 H 4.614436 2.769211 4.748531 5.735940 3.948822 14 C 2.497066 3.780812 3.579913 4.241443 4.109407 15 H 3.500733 4.272020 4.474201 5.177497 4.797979 16 H 2.771722 4.630300 3.951509 4.404052 4.752341 17 O 2.683521 1.444001 2.852609 3.847368 2.375446 18 S 1.879124 2.679843 2.682094 3.482753 3.029766 19 O 2.694190 3.585130 3.896756 4.703355 4.266207 6 7 8 9 10 6 H 0.000000 7 H 2.502485 0.000000 8 H 4.323152 4.851779 0.000000 9 C 3.326522 2.225596 3.462626 0.000000 10 C 3.857781 3.488466 2.191630 1.484345 0.000000 11 C 4.235584 2.693443 4.661694 1.333333 2.506910 12 H 5.163327 3.775293 4.988055 2.129899 2.809086 13 H 4.399630 2.501528 5.587534 2.130752 3.500581 14 C 5.080624 4.689001 2.663485 2.502386 1.335306 15 H 5.704416 5.013894 3.743876 2.800177 2.130812 16 H 5.730302 5.614403 2.481330 3.497028 2.132028 17 O 3.151703 2.012809 3.674611 2.409579 2.945212 18 S 3.992355 3.580642 2.485230 3.041301 2.680332 19 O 5.281540 4.400750 3.028169 3.451169 2.960086 11 12 13 14 15 11 C 0.000000 12 H 1.082029 0.000000 13 H 1.081047 1.804241 0.000000 14 C 3.026871 2.822186 4.107421 0.000000 15 H 2.818825 2.242011 3.856625 1.080673 0.000000 16 H 4.106448 3.857721 5.186723 1.079891 1.801307 17 O 3.417051 4.329022 3.711057 4.185593 4.794149 18 S 4.231968 4.886599 4.856031 3.699227 4.544100 19 O 4.375352 4.792662 5.064716 3.558681 4.245824 16 17 18 19 16 H 0.000000 17 O 4.882488 0.000000 18 S 4.050250 1.702425 0.000000 19 O 3.824685 2.610278 1.455909 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 0.458515 0.400910 1.164424 2 6 0 -0.460442 -1.403863 -0.528484 3 6 0 0.349319 -0.986774 1.703900 4 1 0 0.657389 -1.172753 2.725417 5 6 0 -0.140185 -1.911144 0.862100 6 1 0 -0.293762 -2.955707 1.086750 7 1 0 -0.821334 -2.179637 -1.233123 8 1 0 0.847821 1.135618 1.891420 9 6 0 -1.376457 -0.188406 -0.408433 10 6 0 -0.851351 0.822647 0.543048 11 6 0 -2.510678 -0.085951 -1.101847 12 1 0 -3.173354 0.766942 -1.036876 13 1 0 -2.857357 -0.839389 -1.795250 14 6 0 -1.440299 1.987019 0.826634 15 1 0 -2.367267 2.310654 0.375141 16 1 0 -1.032873 2.710402 1.517201 17 8 0 0.788182 -0.976790 -1.114730 18 16 0 1.630023 0.256942 -0.297748 19 8 0 1.560548 1.515062 -1.027116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573783 1.1202115 0.9690341 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 352.8270452186 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 -0.000035 -0.000453 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) = -0.323587714268E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9991 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 0.000003530 0.000008542 0.000020282 2 6 -0.000002317 0.000008016 -0.000006200 3 6 -0.000018865 -0.000006545 -0.000027679 4 1 0.000005490 0.000013169 -0.000005785 5 6 -0.000005555 -0.000016017 0.000015258 6 1 0.000010714 0.000006677 -0.000010684 7 1 0.000007931 0.000004708 0.000000036 8 1 0.000007766 -0.000007132 0.000019380 9 6 -0.000007476 0.000003220 0.000002113 10 6 -0.000013599 0.000010079 -0.000010463 11 6 0.000010246 -0.000010966 0.000015872 12 1 -0.000001661 -0.000002097 -0.000001529 13 1 0.000001578 0.000000502 -0.000006618 14 6 0.000002801 0.000002123 -0.000021758 15 1 -0.000004904 -0.000002547 0.000002909 16 1 -0.000002030 -0.000001134 0.000007272 17 8 0.000033606 -0.000053262 -0.000005420 18 16 -0.000047405 0.000072132 0.000025984 19 8 0.000020151 -0.000029469 -0.000012969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072132 RMS 0.000018025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042822 RMS 0.000009622 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -2.66D-07 DEPred=-2.12D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.54D-03 DXMaxT set to 2.31D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00339 0.00875 0.00967 0.01069 0.01434 Eigenvalues --- 0.01776 0.02346 0.02609 0.02687 0.02731 Eigenvalues --- 0.03406 0.04628 0.04864 0.05963 0.07455 Eigenvalues --- 0.07999 0.09159 0.10869 0.11552 0.12208 Eigenvalues --- 0.14100 0.15008 0.15962 0.16000 0.16002 Eigenvalues --- 0.16011 0.16433 0.17941 0.20695 0.23432 Eigenvalues --- 0.25024 0.25283 0.27685 0.28245 0.28379 Eigenvalues --- 0.29701 0.30458 0.31167 0.31437 0.31578 Eigenvalues --- 0.31849 0.36719 0.37216 0.37230 0.37236 Eigenvalues --- 0.38227 0.48206 0.53293 0.56981 0.60526 Eigenvalues --- 0.72125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.66848612D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23704 -0.19960 -0.06770 0.01454 0.01572 Iteration 1 RMS(Cart)= 0.00063989 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00002 0.00000 0.00007 0.00007 2.82116 R2 2.08717 0.00001 0.00001 0.00004 0.00006 2.08722 R3 2.85325 0.00001 0.00001 0.00008 0.00009 2.85334 R4 3.55103 0.00000 -0.00002 -0.00007 -0.00009 3.55094 R5 2.86194 -0.00001 -0.00001 0.00000 -0.00001 2.86193 R6 2.09460 0.00000 0.00001 0.00000 0.00000 2.09460 R7 2.88506 0.00000 -0.00005 0.00002 -0.00003 2.88502 R8 2.72877 0.00001 0.00007 0.00008 0.00015 2.72892 R9 2.04666 0.00000 0.00002 0.00001 0.00003 2.04669 R10 2.53724 -0.00002 0.00003 0.00000 0.00003 2.53727 R11 2.03982 0.00001 0.00001 0.00003 0.00004 2.03986 R12 2.80501 -0.00001 0.00001 -0.00001 0.00000 2.80501 R13 2.51963 -0.00001 0.00001 -0.00003 -0.00002 2.51961 R14 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R15 2.04474 0.00000 0.00002 0.00000 0.00002 2.04476 R16 2.04288 0.00000 0.00001 0.00000 0.00000 2.04288 R17 2.04218 0.00000 0.00002 0.00001 0.00002 2.04220 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04069 R19 3.21712 -0.00004 0.00000 -0.00017 -0.00017 3.21694 R20 2.75127 -0.00001 -0.00003 0.00006 0.00002 2.75129 A1 1.98915 0.00000 0.00002 0.00003 0.00005 1.98921 A2 1.92293 -0.00001 -0.00001 -0.00018 -0.00019 1.92274 A3 1.82924 0.00001 0.00001 0.00017 0.00018 1.82941 A4 1.97237 0.00001 -0.00008 0.00004 -0.00004 1.97233 A5 1.92132 -0.00001 0.00004 -0.00012 -0.00008 1.92124 A6 1.81525 0.00000 0.00002 0.00008 0.00010 1.81535 A7 2.00218 -0.00001 -0.00004 -0.00002 -0.00006 2.00213 A8 1.89795 0.00000 0.00012 0.00007 0.00019 1.89813 A9 1.86397 0.00000 0.00000 -0.00007 -0.00007 1.86390 A10 1.99527 0.00001 0.00010 0.00003 0.00012 1.99539 A11 1.80333 0.00000 -0.00005 0.00003 -0.00002 1.80331 A12 1.89155 -0.00001 -0.00015 -0.00005 -0.00021 1.89134 A13 2.07106 0.00002 -0.00009 0.00013 0.00004 2.07110 A14 2.02647 0.00000 -0.00002 -0.00004 -0.00006 2.02641 A15 2.18564 -0.00001 0.00011 -0.00009 0.00002 2.18566 A16 2.00664 0.00000 0.00001 0.00001 0.00002 2.00666 A17 2.07733 0.00001 -0.00009 0.00006 -0.00002 2.07730 A18 2.19891 -0.00001 0.00008 -0.00008 0.00000 2.19891 A19 1.96106 0.00000 -0.00001 0.00002 0.00001 1.96107 A20 2.13019 0.00001 0.00000 0.00003 0.00003 2.13023 A21 2.19193 -0.00001 0.00001 -0.00005 -0.00005 2.19188 A22 1.96108 0.00000 0.00001 -0.00004 -0.00003 1.96105 A23 2.13980 0.00001 -0.00004 0.00004 0.00000 2.13981 A24 2.18224 0.00000 0.00002 0.00001 0.00003 2.18227 A25 2.15355 0.00000 0.00001 -0.00001 0.00000 2.15354 A26 2.15654 0.00000 0.00003 -0.00002 0.00001 2.15655 A27 1.97303 0.00000 -0.00004 0.00003 -0.00001 1.97302 A28 2.15404 0.00000 0.00001 0.00000 0.00001 2.15405 A29 2.15738 0.00000 0.00005 -0.00001 0.00004 2.15742 A30 1.97162 0.00000 -0.00006 0.00000 -0.00005 1.97157 A31 2.03431 0.00002 0.00002 0.00003 0.00005 2.03435 A32 1.69174 -0.00001 -0.00001 0.00000 -0.00001 1.69173 A33 1.86906 -0.00002 -0.00009 -0.00010 -0.00020 1.86886 A34 1.94146 0.00003 0.00023 0.00025 0.00048 1.94194 D1 -0.01175 0.00000 -0.00001 0.00006 0.00005 -0.01169 D2 3.12337 0.00001 -0.00015 0.00018 0.00003 3.12340 D3 -2.25013 0.00000 0.00009 0.00014 0.00023 -2.24991 D4 0.88498 0.00001 -0.00006 0.00026 0.00020 0.88519 D5 2.08987 0.00000 0.00006 0.00004 0.00011 2.08998 D6 -1.05820 0.00001 -0.00009 0.00016 0.00008 -1.05812 D7 -0.87171 -0.00001 -0.00022 -0.00051 -0.00073 -0.87245 D8 2.28127 -0.00001 -0.00029 -0.00060 -0.00089 2.28037 D9 -3.11926 -0.00001 -0.00018 -0.00043 -0.00061 -3.11988 D10 0.03372 -0.00001 -0.00025 -0.00052 -0.00077 0.03294 D11 1.08055 0.00000 -0.00021 -0.00036 -0.00056 1.07999 D12 -2.04966 0.00000 -0.00027 -0.00045 -0.00072 -2.05038 D13 0.93847 -0.00001 0.00001 -0.00025 -0.00024 0.93823 D14 2.94174 0.00002 0.00023 -0.00001 0.00022 2.94196 D15 3.08455 -0.00001 0.00007 -0.00018 -0.00011 3.08444 D16 -1.19537 0.00002 0.00028 0.00007 0.00035 -1.19502 D17 -1.08083 0.00000 0.00001 -0.00015 -0.00014 -1.08097 D18 0.92243 0.00002 0.00023 0.00010 0.00032 0.92275 D19 3.09605 -0.00001 -0.00017 0.00002 -0.00015 3.09590 D20 -0.02017 0.00000 -0.00038 0.00010 -0.00028 -0.02044 D21 -0.92836 0.00000 0.00003 0.00010 0.00013 -0.92823 D22 2.23860 0.00000 -0.00018 0.00019 0.00001 2.23861 D23 1.10944 -0.00001 -0.00009 0.00004 -0.00005 1.10938 D24 -2.00678 -0.00001 -0.00030 0.00012 -0.00018 -2.00696 D25 0.88076 0.00000 -0.00030 -0.00036 -0.00066 0.88010 D26 -2.26357 0.00000 -0.00046 -0.00040 -0.00086 -2.26443 D27 -3.13984 0.00000 -0.00018 -0.00030 -0.00047 -3.14031 D28 -0.00098 0.00000 -0.00034 -0.00034 -0.00068 -0.00166 D29 -1.13931 0.00000 -0.00028 -0.00028 -0.00056 -1.13987 D30 1.99954 0.00000 -0.00044 -0.00032 -0.00077 1.99878 D31 -1.04246 0.00000 0.00000 -0.00026 -0.00025 -1.04271 D32 3.12268 0.00000 0.00007 -0.00022 -0.00014 3.12254 D33 0.99958 0.00000 0.00006 -0.00024 -0.00018 0.99940 D34 0.03636 -0.00001 0.00009 -0.00011 -0.00001 0.03635 D35 -3.13265 -0.00001 0.00032 -0.00019 0.00012 -3.13253 D36 -3.11219 0.00001 -0.00007 0.00003 -0.00004 -3.11223 D37 0.00198 0.00000 0.00016 -0.00006 0.00009 0.00208 D38 -0.00355 0.00001 0.00037 0.00056 0.00093 -0.00262 D39 3.12633 0.00000 0.00044 0.00066 0.00110 3.12743 D40 3.14090 0.00001 0.00054 0.00060 0.00114 -3.14114 D41 -0.01241 0.00000 0.00061 0.00070 0.00131 -0.01110 D42 -3.13663 0.00000 0.00025 -0.00002 0.00023 -3.13640 D43 -0.00852 0.00001 0.00019 0.00023 0.00041 -0.00810 D44 0.00185 0.00000 0.00006 -0.00007 -0.00001 0.00184 D45 3.12996 0.00000 0.00000 0.00018 0.00018 3.13015 D46 3.11967 0.00000 0.00005 -0.00005 0.00000 3.11967 D47 -0.00312 0.00000 -0.00002 0.00030 0.00028 -0.00284 D48 -0.00906 0.00000 -0.00002 -0.00016 -0.00018 -0.00924 D49 -3.13185 0.00001 -0.00010 0.00019 0.00010 -3.13176 D50 0.06166 0.00000 0.00002 0.00033 0.00035 0.06201 D51 -1.88258 0.00002 0.00007 0.00037 0.00044 -1.88214 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002992 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-5.938712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417211 0.248372 0.004548 2 6 0 -3.294452 2.736901 0.076729 3 6 0 -1.837334 1.162313 -1.023651 4 1 0 -1.100380 0.768284 -1.712607 5 6 0 -2.292532 2.425435 -1.015407 6 1 0 -1.990453 3.212945 -1.689044 7 1 0 -3.632932 3.791910 0.107935 8 1 0 -2.031841 -0.785519 -0.045515 9 6 0 -4.426620 1.714868 0.010242 10 6 0 -3.925160 0.318315 -0.027978 11 6 0 -5.709007 2.079509 -0.006034 12 1 0 -6.528232 1.373885 -0.048136 13 1 0 -6.038309 3.108427 0.033361 14 6 0 -4.695166 -0.771721 -0.072145 15 1 0 -5.775308 -0.737652 -0.076056 16 1 0 -4.305348 -1.778630 -0.090501 17 8 0 -2.605213 2.571220 1.334850 18 16 0 -1.961040 1.027796 1.652375 19 8 0 -2.727744 0.336630 2.679099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639610 0.000000 3 C 1.492896 2.411090 0.000000 4 H 2.225527 3.448351 1.083061 0.000000 5 C 2.407375 1.514468 1.342665 2.157188 0.000000 6 H 3.440795 2.246104 2.161316 2.601759 1.079449 7 H 3.747710 1.108416 3.379266 4.344019 2.219420 8 H 1.104512 3.743871 2.188294 2.461934 3.364353 9 C 2.487643 1.526688 2.842297 3.863690 2.472083 10 C 1.509921 2.501662 2.462257 3.319612 2.842611 11 C 3.766842 2.503816 4.106901 5.086368 3.579218 12 H 4.262635 3.511516 4.795927 5.709535 4.470182 13 H 4.614445 2.769235 4.748981 5.736533 3.949334 14 C 2.497109 3.780820 3.579532 4.240898 4.109039 15 H 3.500794 4.272062 4.473862 5.176977 4.797627 16 H 2.771793 4.630324 3.951077 4.403387 4.751951 17 O 2.683406 1.444081 2.852575 3.847349 2.375443 18 S 1.879076 2.679867 2.682259 3.482985 3.029907 19 O 2.693965 3.585358 3.896786 4.703373 4.266367 6 7 8 9 10 6 H 0.000000 7 H 2.502413 0.000000 8 H 4.323264 4.851793 0.000000 9 C 3.326667 2.225666 3.462659 0.000000 10 C 3.857604 3.488514 2.191669 1.484346 0.000000 11 C 4.236135 2.693584 4.661704 1.333321 2.506870 12 H 5.163929 3.775443 4.988042 2.129895 2.809025 13 H 4.400311 2.501709 5.587559 2.130747 3.500555 14 C 5.080098 4.689084 2.663493 2.502405 1.335305 15 H 5.703865 5.014037 3.743897 2.800226 2.130828 16 H 5.729738 5.614485 2.481356 3.497054 2.132049 17 O 3.151773 2.012861 3.674487 2.409449 2.945358 18 S 3.992596 3.580620 2.485147 3.041011 2.680432 19 O 5.281804 4.401047 3.027709 3.450872 2.960137 11 12 13 14 15 11 C 0.000000 12 H 1.082039 0.000000 13 H 1.081048 1.804246 0.000000 14 C 3.026839 2.822115 4.107398 0.000000 15 H 2.818811 2.241933 3.856614 1.080686 0.000000 16 H 4.106413 3.857636 5.186697 1.079889 1.801284 17 O 3.416619 4.328549 3.710608 4.186023 4.794662 18 S 4.231273 4.885771 4.855342 3.699686 4.544548 19 O 4.374414 4.791391 5.063855 3.559290 4.246482 16 17 18 19 16 H 0.000000 17 O 4.882958 0.000000 18 S 4.050855 1.702333 0.000000 19 O 3.825422 2.610634 1.455921 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 0.458458 0.401160 1.164308 2 6 0 -0.459894 -1.404208 -0.528269 3 6 0 0.349767 -0.986494 1.704066 4 1 0 0.657891 -1.172203 2.725630 5 6 0 -0.139431 -1.911160 0.862385 6 1 0 -0.292755 -2.955743 1.087214 7 1 0 -0.820372 -2.180293 -1.232778 8 1 0 0.847543 1.136207 1.891126 9 6 0 -1.376181 -0.188934 -0.408670 10 6 0 -0.851812 0.822163 0.543171 11 6 0 -2.509905 -0.086493 -1.102874 12 1 0 -3.172647 0.766396 -1.038359 13 1 0 -2.856177 -0.840004 -1.796404 14 6 0 -1.441717 1.985893 0.827397 15 1 0 -2.368974 2.309017 0.376101 16 1 0 -1.034784 2.709377 1.518148 17 8 0 0.788677 -0.976720 -1.114523 18 16 0 1.629825 0.257635 -0.297960 19 8 0 1.559744 1.515911 -1.027027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572129 1.1201964 0.9691498 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 352.8261912912 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000042 -0.000228 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588471203E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9991 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 -0.000010228 0.000000836 -0.000022495 2 6 0.000024578 0.000004636 0.000020772 3 6 -0.000027521 0.000001475 -0.000004647 4 1 -0.000001292 0.000016116 0.000002977 5 6 -0.000012808 -0.000035771 0.000004793 6 1 0.000012200 -0.000001956 -0.000000827 7 1 0.000001100 -0.000002609 0.000000664 8 1 0.000004669 0.000008409 0.000014214 9 6 0.000005125 -0.000002108 -0.000008748 10 6 0.000009280 0.000001471 -0.000002355 11 6 -0.000008542 -0.000003491 -0.000001379 12 1 0.000000565 -0.000000085 0.000000661 13 1 0.000001455 0.000000891 0.000001676 14 6 -0.000003062 0.000004996 0.000001754 15 1 0.000001308 0.000000077 -0.000004427 16 1 0.000002163 0.000000911 -0.000000343 17 8 0.000014654 -0.000039017 -0.000014756 18 16 -0.000029534 0.000052423 0.000029248 19 8 0.000015889 -0.000007206 -0.000016781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052423 RMS 0.000014521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039908 RMS 0.000008274 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -7.57D-08 DEPred=-5.94D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.61D-03 DXMaxT set to 2.31D+00 ITU= 0 0 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00281 0.00872 0.00957 0.01073 0.01477 Eigenvalues --- 0.01766 0.02329 0.02626 0.02692 0.02752 Eigenvalues --- 0.03645 0.04670 0.04882 0.05802 0.07587 Eigenvalues --- 0.07677 0.08431 0.10324 0.11628 0.11837 Eigenvalues --- 0.13980 0.14556 0.15960 0.16000 0.16002 Eigenvalues --- 0.16021 0.16073 0.18130 0.20656 0.23994 Eigenvalues --- 0.25032 0.25209 0.27599 0.28321 0.28584 Eigenvalues --- 0.29750 0.30522 0.31282 0.31452 0.31606 Eigenvalues --- 0.31663 0.36977 0.37227 0.37230 0.37251 Eigenvalues --- 0.38534 0.48131 0.53310 0.57507 0.61431 Eigenvalues --- 0.73228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.43621291D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41961 -0.31400 -0.22892 0.11269 0.01062 Iteration 1 RMS(Cart)= 0.00043242 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82116 -0.00002 0.00002 -0.00005 -0.00003 2.82113 R2 2.08722 -0.00001 0.00004 -0.00004 0.00000 2.08722 R3 2.85334 -0.00001 0.00002 -0.00002 0.00000 2.85333 R4 3.55094 0.00001 -0.00007 0.00007 0.00000 3.55094 R5 2.86193 -0.00001 -0.00002 -0.00001 -0.00003 2.86190 R6 2.09460 0.00000 0.00001 -0.00002 -0.00001 2.09459 R7 2.88502 0.00000 -0.00001 0.00002 0.00000 2.88503 R8 2.72892 -0.00001 0.00003 -0.00004 -0.00001 2.72891 R9 2.04669 -0.00001 0.00001 -0.00003 -0.00002 2.04667 R10 2.53727 -0.00004 0.00001 -0.00004 -0.00003 2.53724 R11 2.03986 0.00000 0.00004 -0.00001 0.00003 2.03989 R12 2.80501 -0.00001 -0.00001 0.00002 0.00001 2.80502 R13 2.51961 0.00001 -0.00002 0.00003 0.00001 2.51962 R14 2.52336 -0.00001 -0.00001 0.00001 0.00000 2.52336 R15 2.04476 0.00000 0.00001 0.00000 0.00001 2.04476 R16 2.04288 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04220 0.00000 0.00001 -0.00001 0.00001 2.04221 R18 2.04069 0.00000 0.00000 0.00000 0.00000 2.04070 R19 3.21694 -0.00004 -0.00006 -0.00010 -0.00015 3.21679 R20 2.75129 -0.00002 0.00001 -0.00006 -0.00006 2.75124 A1 1.98921 0.00000 0.00004 0.00003 0.00007 1.98928 A2 1.92274 -0.00001 -0.00011 -0.00005 -0.00016 1.92258 A3 1.82941 0.00000 0.00006 0.00006 0.00012 1.82953 A4 1.97233 0.00000 -0.00001 0.00007 0.00006 1.97240 A5 1.92124 -0.00001 -0.00009 -0.00009 -0.00018 1.92106 A6 1.81535 0.00000 0.00011 -0.00002 0.00010 1.81544 A7 2.00213 0.00000 -0.00004 0.00004 0.00000 2.00213 A8 1.89813 -0.00001 0.00001 -0.00001 0.00000 1.89813 A9 1.86390 0.00000 0.00003 -0.00003 0.00001 1.86390 A10 1.99539 0.00000 0.00007 -0.00001 0.00006 1.99545 A11 1.80331 0.00000 -0.00001 -0.00001 -0.00002 1.80329 A12 1.89134 0.00000 -0.00008 0.00003 -0.00006 1.89128 A13 2.07110 0.00001 0.00007 0.00003 0.00010 2.07120 A14 2.02641 0.00000 -0.00004 0.00001 -0.00003 2.02637 A15 2.18566 -0.00001 -0.00003 -0.00004 -0.00007 2.18559 A16 2.00666 0.00000 0.00003 0.00000 0.00003 2.00669 A17 2.07730 0.00001 0.00001 0.00002 0.00003 2.07733 A18 2.19891 -0.00001 -0.00004 -0.00003 -0.00007 2.19885 A19 1.96107 -0.00001 0.00000 0.00000 0.00000 1.96106 A20 2.13023 0.00001 0.00003 0.00000 0.00003 2.13026 A21 2.19188 0.00000 -0.00003 0.00000 -0.00003 2.19186 A22 1.96105 0.00000 -0.00001 -0.00001 -0.00002 1.96103 A23 2.13981 0.00000 0.00000 0.00000 0.00001 2.13981 A24 2.18227 0.00000 0.00001 0.00001 0.00002 2.18229 A25 2.15354 0.00000 0.00000 0.00001 0.00000 2.15355 A26 2.15655 0.00000 -0.00001 0.00000 -0.00001 2.15654 A27 1.97302 0.00000 0.00001 -0.00001 0.00000 1.97303 A28 2.15405 0.00000 0.00000 0.00002 0.00002 2.15407 A29 2.15742 0.00000 0.00001 -0.00001 0.00000 2.15742 A30 1.97157 0.00000 -0.00001 0.00000 -0.00001 1.97156 A31 2.03435 0.00001 0.00003 0.00002 0.00005 2.03440 A32 1.69173 -0.00001 -0.00001 -0.00001 -0.00001 1.69172 A33 1.86886 -0.00001 -0.00009 -0.00007 -0.00016 1.86869 A34 1.94194 0.00002 0.00025 0.00008 0.00033 1.94227 D1 -0.01169 0.00000 0.00004 0.00003 0.00007 -0.01162 D2 3.12340 0.00001 0.00012 0.00007 0.00019 3.12359 D3 -2.24991 0.00000 0.00011 -0.00004 0.00007 -2.24984 D4 0.88519 0.00001 0.00019 -0.00001 0.00018 0.88537 D5 2.08998 0.00000 0.00000 -0.00003 -0.00003 2.08994 D6 -1.05812 0.00001 0.00008 0.00000 0.00008 -1.05803 D7 -0.87245 0.00000 -0.00025 -0.00020 -0.00045 -0.87290 D8 2.28037 0.00000 -0.00041 -0.00028 -0.00069 2.27969 D9 -3.11988 -0.00001 -0.00021 -0.00025 -0.00046 -3.12034 D10 0.03294 -0.00001 -0.00036 -0.00033 -0.00070 0.03225 D11 1.07999 0.00000 -0.00017 -0.00016 -0.00034 1.07965 D12 -2.05038 0.00000 -0.00033 -0.00025 -0.00057 -2.05095 D13 0.93823 -0.00001 0.00007 -0.00021 -0.00015 0.93808 D14 2.94196 0.00001 0.00031 -0.00015 0.00016 2.94212 D15 3.08444 -0.00001 0.00011 -0.00020 -0.00009 3.08435 D16 -1.19502 0.00001 0.00035 -0.00014 0.00022 -1.19480 D17 -1.08097 0.00000 0.00012 -0.00018 -0.00006 -1.08103 D18 0.92275 0.00001 0.00037 -0.00011 0.00025 0.92301 D19 3.09590 0.00000 -0.00001 -0.00007 -0.00008 3.09582 D20 -0.02044 0.00000 -0.00005 0.00007 0.00003 -0.02042 D21 -0.92823 -0.00001 0.00007 -0.00007 0.00000 -0.92823 D22 2.23861 0.00000 0.00003 0.00007 0.00011 2.23872 D23 1.10938 -0.00001 0.00000 -0.00006 -0.00006 1.10932 D24 -2.00696 0.00000 -0.00004 0.00008 0.00004 -2.00692 D25 0.88010 0.00000 -0.00014 -0.00016 -0.00030 0.87981 D26 -2.26443 0.00000 -0.00029 -0.00017 -0.00046 -2.26489 D27 -3.14031 0.00000 -0.00012 -0.00013 -0.00025 -3.14056 D28 -0.00166 0.00000 -0.00027 -0.00014 -0.00041 -0.00207 D29 -1.13987 0.00000 -0.00014 -0.00013 -0.00027 -1.14015 D30 1.99878 0.00000 -0.00029 -0.00014 -0.00044 1.99834 D31 -1.04271 0.00001 0.00014 -0.00022 -0.00009 -1.04280 D32 3.12254 0.00000 0.00017 -0.00025 -0.00008 3.12246 D33 0.99940 0.00000 0.00013 -0.00024 -0.00011 0.99929 D34 0.03635 0.00000 -0.00013 0.00013 0.00001 0.03635 D35 -3.13253 -0.00001 -0.00008 -0.00002 -0.00011 -3.13264 D36 -3.11223 0.00001 -0.00004 0.00017 0.00013 -3.11210 D37 0.00208 0.00000 0.00001 0.00001 0.00002 0.00209 D38 -0.00262 0.00000 0.00023 0.00026 0.00049 -0.00213 D39 3.12743 0.00000 0.00038 0.00034 0.00072 3.12815 D40 -3.14114 0.00000 0.00038 0.00027 0.00065 -3.14049 D41 -0.01110 0.00000 0.00054 0.00035 0.00089 -0.01021 D42 -3.13640 0.00000 0.00021 -0.00001 0.00020 -3.13621 D43 -0.00810 0.00000 0.00014 -0.00004 0.00010 -0.00800 D44 0.00184 0.00000 0.00004 -0.00002 0.00002 0.00186 D45 3.13015 0.00000 -0.00003 -0.00005 -0.00008 3.13007 D46 3.11967 0.00000 0.00013 0.00016 0.00029 3.11996 D47 -0.00284 0.00000 0.00011 0.00004 0.00016 -0.00269 D48 -0.00924 0.00000 -0.00005 0.00007 0.00003 -0.00921 D49 -3.13176 0.00000 -0.00006 -0.00005 -0.00011 -3.13186 D50 0.06201 0.00000 -0.00013 0.00031 0.00018 0.06218 D51 -1.88214 0.00001 -0.00010 0.00037 0.00027 -1.88187 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002072 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-2.454629D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417202 0.248426 0.004851 2 6 0 -3.294442 2.736942 0.076508 3 6 0 -1.837365 1.162108 -1.023575 4 1 0 -1.100355 0.768039 -1.712436 5 6 0 -2.292576 2.425212 -1.015582 6 1 0 -1.990422 3.212570 -1.689385 7 1 0 -3.632856 3.791973 0.107525 8 1 0 -2.031747 -0.785450 -0.044800 9 6 0 -4.426617 1.714895 0.010315 10 6 0 -3.925144 0.318342 -0.027995 11 6 0 -5.709034 2.079479 -0.005485 12 1 0 -6.528251 1.373816 -0.047192 13 1 0 -6.038361 3.108387 0.034030 14 6 0 -4.695116 -0.771692 -0.072746 15 1 0 -5.775260 -0.737654 -0.077152 16 1 0 -4.305273 -1.778589 -0.091248 17 8 0 -2.605190 2.571481 1.334647 18 16 0 -1.961203 1.028153 1.652583 19 8 0 -2.727867 0.336850 2.679203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639583 0.000000 3 C 1.492878 2.411091 0.000000 4 H 2.225569 3.448321 1.083052 0.000000 5 C 2.407324 1.514454 1.342651 2.157132 0.000000 6 H 3.440745 2.246123 2.161278 2.601631 1.079463 7 H 3.747676 1.108411 3.379255 4.343960 2.219404 8 H 1.104510 3.743844 2.188325 2.462078 3.364342 9 C 2.487631 1.526690 2.842311 3.863732 2.472073 10 C 1.509918 2.501666 2.462101 3.319488 2.842447 11 C 3.766831 2.503844 4.107055 5.086598 3.579387 12 H 4.262620 3.511543 4.796098 5.709821 4.470364 13 H 4.614436 2.769272 4.749200 5.736835 3.949597 14 C 2.497109 3.780830 3.579162 4.240479 4.108689 15 H 3.500804 4.272106 4.473459 5.176486 4.797234 16 H 2.771793 4.630328 3.950633 4.402847 4.751555 17 O 2.683334 1.444077 2.852560 3.847290 2.375436 18 S 1.879078 2.679832 2.682369 3.483112 3.029965 19 O 2.693787 3.585452 3.896743 4.703319 4.266400 6 7 8 9 10 6 H 0.000000 7 H 2.502435 0.000000 8 H 4.323255 4.851758 0.000000 9 C 3.326718 2.225704 3.462682 0.000000 10 C 3.857450 3.488539 2.191710 1.484353 0.000000 11 C 4.236448 2.693682 4.661739 1.333328 2.506865 12 H 5.164272 3.775544 4.988085 2.129908 2.809015 13 H 4.400775 2.501829 5.587588 2.130751 3.500555 14 C 5.079688 4.689128 2.663551 2.502420 1.335303 15 H 5.703382 5.014132 3.743958 2.800265 2.130839 16 H 5.729244 5.614518 2.481412 3.497065 2.132045 17 O 3.151777 2.012840 3.674329 2.409397 2.945455 18 S 3.992653 3.580548 2.485004 3.040876 2.680529 19 O 5.281870 4.401182 3.027265 3.450757 2.960191 11 12 13 14 15 11 C 0.000000 12 H 1.082043 0.000000 13 H 1.081051 1.804253 0.000000 14 C 3.026834 2.822099 4.107398 0.000000 15 H 2.818822 2.241918 3.856633 1.080690 0.000000 16 H 4.106408 3.857619 5.186697 1.079889 1.801279 17 O 3.416411 4.328313 3.710329 4.186328 4.795091 18 S 4.230923 4.885350 4.854925 3.700065 4.545007 19 O 4.373975 4.790767 5.063371 3.559796 4.247194 16 17 18 19 16 H 0.000000 17 O 4.883294 0.000000 18 S 4.051347 1.702252 0.000000 19 O 3.826054 2.610834 1.455892 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 0.458339 0.401466 1.164188 2 6 0 -0.459494 -1.404443 -0.528051 3 6 0 0.349828 -0.986053 1.704282 4 1 0 0.657940 -1.171572 2.725875 5 6 0 -0.139113 -1.910978 0.862758 6 1 0 -0.292184 -2.955558 1.087844 7 1 0 -0.819682 -2.180779 -1.232424 8 1 0 0.847383 1.136784 1.890751 9 6 0 -1.376000 -0.189290 -0.408872 10 6 0 -0.852105 0.821960 0.543080 11 6 0 -2.509417 -0.086950 -1.103606 12 1 0 -3.172198 0.765945 -1.039511 13 1 0 -2.855323 -0.840525 -1.797252 14 6 0 -1.442657 1.985284 0.827610 15 1 0 -2.370188 2.307950 0.376540 16 1 0 -1.036095 2.708837 1.518508 17 8 0 0.789052 -0.976813 -1.114245 18 16 0 1.629762 0.257965 -0.298040 19 8 0 1.559433 1.516249 -1.027009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571686 1.1201552 0.9692181 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 352.8268761969 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\Extension_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000058 -0.000131 Ang= 0.02 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) = -0.323588786174E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9991 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 -0.000006735 -0.000011067 -0.000024320 2 6 0.000011590 0.000002560 0.000010161 3 6 -0.000006579 -0.000003526 0.000001615 4 1 -0.000001710 0.000005686 0.000000728 5 6 -0.000005782 -0.000005221 -0.000001685 6 1 0.000004848 -0.000002980 0.000002153 7 1 -0.000003792 -0.000002215 -0.000001630 8 1 0.000000314 0.000005012 0.000004367 9 6 -0.000008836 -0.000002358 -0.000001508 10 6 0.000004771 -0.000000144 -0.000003761 11 6 0.000000841 -0.000003159 0.000003017 12 1 0.000002927 0.000001023 -0.000002616 13 1 0.000001981 -0.000000105 -0.000000467 14 6 -0.000006355 0.000003701 -0.000002367 15 1 0.000003753 0.000001218 0.000000317 16 1 0.000002711 0.000001209 0.000002150 17 8 0.000012298 -0.000027255 -0.000000700 18 16 -0.000003746 0.000044985 0.000008449 19 8 -0.000002498 -0.000007366 0.000006100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044985 RMS 0.000009001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027851 RMS 0.000004383 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -3.15D-08 DEPred=-2.45D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.34D-03 DXMaxT set to 2.31D+00 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00296 0.00888 0.00955 0.01064 0.01464 Eigenvalues --- 0.01760 0.02302 0.02636 0.02666 0.02751 Eigenvalues --- 0.03793 0.04389 0.04871 0.05618 0.06796 Eigenvalues --- 0.07681 0.08230 0.10162 0.11590 0.11963 Eigenvalues --- 0.13859 0.14367 0.15920 0.15973 0.16000 Eigenvalues --- 0.16003 0.16064 0.18055 0.20634 0.23817 Eigenvalues --- 0.25046 0.25114 0.27598 0.28327 0.28423 Eigenvalues --- 0.29720 0.30626 0.31345 0.31483 0.31591 Eigenvalues --- 0.31782 0.37037 0.37230 0.37234 0.37280 Eigenvalues --- 0.38774 0.49247 0.53488 0.57826 0.61140 Eigenvalues --- 0.68328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.22513 -0.13890 -0.19314 0.10400 0.00291 Iteration 1 RMS(Cart)= 0.00005091 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 0.00000 -0.00002 -0.00002 2.82111 R2 2.08722 0.00000 0.00000 -0.00001 -0.00001 2.08721 R3 2.85333 0.00000 0.00000 -0.00002 -0.00001 2.85332 R4 3.55094 0.00002 0.00000 0.00004 0.00004 3.55099 R5 2.86190 0.00000 0.00000 -0.00001 -0.00001 2.86189 R6 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R7 2.88503 0.00000 0.00002 -0.00001 0.00001 2.88504 R8 2.72891 0.00000 -0.00003 0.00001 -0.00002 2.72889 R9 2.04667 0.00000 -0.00001 0.00000 -0.00001 2.04666 R10 2.53724 -0.00001 -0.00002 0.00002 0.00000 2.53725 R11 2.03989 0.00000 0.00001 -0.00001 0.00000 2.03989 R12 2.80502 -0.00001 0.00000 -0.00001 -0.00001 2.80501 R13 2.51962 -0.00001 0.00000 -0.00001 -0.00001 2.51961 R14 2.52336 -0.00001 0.00000 -0.00001 -0.00001 2.52334 R15 2.04476 0.00000 0.00000 -0.00001 -0.00001 2.04476 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04220 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 3.21679 -0.00003 -0.00003 -0.00005 -0.00008 3.21671 R20 2.75124 0.00001 -0.00001 0.00002 0.00001 2.75125 A1 1.98928 0.00000 0.00002 0.00001 0.00003 1.98931 A2 1.92258 0.00000 -0.00005 -0.00001 -0.00006 1.92252 A3 1.82953 0.00000 0.00002 0.00000 0.00002 1.82956 A4 1.97240 0.00000 0.00003 0.00001 0.00004 1.97244 A5 1.92106 0.00000 -0.00007 0.00000 -0.00008 1.92098 A6 1.81544 0.00000 0.00004 -0.00001 0.00003 1.81547 A7 2.00213 0.00000 0.00001 0.00001 0.00001 2.00214 A8 1.89813 0.00000 -0.00003 0.00000 -0.00004 1.89810 A9 1.86390 0.00000 0.00002 -0.00002 0.00000 1.86390 A10 1.99545 0.00000 0.00000 -0.00003 -0.00003 1.99543 A11 1.80329 0.00000 0.00000 0.00003 0.00003 1.80332 A12 1.89128 0.00000 0.00001 0.00002 0.00003 1.89131 A13 2.07120 0.00000 0.00006 -0.00001 0.00005 2.07125 A14 2.02637 0.00000 -0.00001 0.00000 -0.00001 2.02637 A15 2.18559 0.00000 -0.00005 0.00000 -0.00005 2.18555 A16 2.00669 0.00000 0.00001 0.00000 0.00001 2.00670 A17 2.07733 0.00000 0.00003 0.00000 0.00003 2.07737 A18 2.19885 0.00000 -0.00004 0.00000 -0.00004 2.19880 A19 1.96106 0.00000 0.00000 0.00000 0.00000 1.96107 A20 2.13026 0.00000 0.00001 -0.00001 0.00000 2.13026 A21 2.19186 0.00000 -0.00001 0.00000 -0.00001 2.19185 A22 1.96103 0.00000 -0.00001 0.00001 0.00000 1.96102 A23 2.13981 0.00000 0.00001 0.00000 0.00001 2.13982 A24 2.18229 0.00000 0.00000 -0.00001 -0.00001 2.18228 A25 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A26 2.15654 0.00000 -0.00001 0.00000 -0.00001 2.15653 A27 1.97303 0.00000 0.00001 0.00000 0.00002 1.97304 A28 2.15407 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15742 0.00000 -0.00001 -0.00001 -0.00002 2.15740 A30 1.97156 0.00000 0.00001 0.00001 0.00002 1.97158 A31 2.03440 0.00001 0.00001 0.00001 0.00002 2.03442 A32 1.69172 0.00000 0.00000 0.00000 0.00000 1.69172 A33 1.86869 0.00000 -0.00002 -0.00002 -0.00004 1.86866 A34 1.94227 0.00000 0.00005 0.00003 0.00008 1.94234 D1 -0.01162 0.00000 0.00004 0.00004 0.00008 -0.01154 D2 3.12359 0.00000 0.00011 0.00002 0.00013 3.12372 D3 -2.24984 0.00000 0.00001 0.00003 0.00004 -2.24980 D4 0.88537 0.00000 0.00008 0.00001 0.00009 0.88546 D5 2.08994 0.00000 -0.00002 0.00004 0.00002 2.08996 D6 -1.05803 0.00000 0.00005 0.00002 0.00007 -1.05796 D7 -0.87290 0.00000 -0.00007 -0.00001 -0.00008 -0.87298 D8 2.27969 0.00000 -0.00010 0.00001 -0.00008 2.27960 D9 -3.12034 0.00000 -0.00009 -0.00003 -0.00011 -3.12046 D10 0.03225 0.00000 -0.00012 0.00000 -0.00011 0.03213 D11 1.07965 0.00000 -0.00004 -0.00002 -0.00006 1.07958 D12 -2.05095 0.00000 -0.00007 0.00001 -0.00006 -2.05102 D13 0.93808 0.00000 0.00000 -0.00004 -0.00003 0.93805 D14 2.94212 0.00000 0.00005 -0.00001 0.00004 2.94216 D15 3.08435 0.00000 0.00000 -0.00003 -0.00002 3.08433 D16 -1.19480 0.00000 0.00005 0.00000 0.00005 -1.19475 D17 -1.08103 0.00000 0.00003 -0.00002 0.00001 -1.08102 D18 0.92301 0.00000 0.00008 0.00000 0.00008 0.92309 D19 3.09582 0.00000 0.00003 0.00004 0.00007 3.09589 D20 -0.02042 0.00000 0.00008 0.00006 0.00014 -0.02027 D21 -0.92823 0.00000 0.00000 0.00001 0.00001 -0.92822 D22 2.23872 0.00000 0.00006 0.00003 0.00009 2.23880 D23 1.10932 0.00000 0.00001 0.00002 0.00003 1.10935 D24 -2.00692 0.00000 0.00007 0.00003 0.00010 -2.00682 D25 0.87981 0.00000 0.00000 -0.00001 -0.00001 0.87980 D26 -2.26489 0.00000 0.00003 -0.00001 0.00001 -2.26488 D27 -3.14056 0.00000 -0.00002 -0.00003 -0.00004 -3.14060 D28 -0.00207 0.00000 0.00000 -0.00003 -0.00002 -0.00209 D29 -1.14015 0.00000 -0.00001 0.00001 0.00000 -1.14015 D30 1.99834 0.00000 0.00001 0.00000 0.00002 1.99836 D31 -1.04280 0.00000 0.00004 -0.00005 -0.00001 -1.04281 D32 3.12246 0.00000 0.00002 -0.00006 -0.00004 3.12241 D33 0.99929 0.00000 0.00001 -0.00005 -0.00004 0.99925 D34 0.03635 0.00000 -0.00004 -0.00001 -0.00005 0.03630 D35 -3.13264 0.00000 -0.00010 -0.00003 -0.00013 -3.13277 D36 -3.11210 0.00000 0.00003 -0.00003 0.00001 -3.11209 D37 0.00209 0.00000 -0.00003 -0.00005 -0.00007 0.00202 D38 -0.00213 0.00000 0.00003 0.00002 0.00004 -0.00209 D39 3.12815 0.00000 0.00006 -0.00001 0.00004 3.12819 D40 -3.14049 0.00000 0.00001 0.00002 0.00002 -3.14047 D41 -0.01021 0.00000 0.00003 -0.00001 0.00002 -0.01019 D42 -3.13621 0.00000 -0.00005 -0.00003 -0.00008 -3.13628 D43 -0.00800 0.00000 0.00000 -0.00001 -0.00001 -0.00801 D44 0.00186 0.00000 -0.00003 -0.00003 -0.00005 0.00181 D45 3.13007 0.00000 0.00002 -0.00001 0.00001 3.13008 D46 3.11996 0.00000 0.00003 -0.00001 0.00002 3.11998 D47 -0.00269 0.00000 0.00007 0.00000 0.00008 -0.00261 D48 -0.00921 0.00000 -0.00001 0.00002 0.00002 -0.00919 D49 -3.13186 0.00000 0.00004 0.00003 0.00008 -3.13179 D50 0.06218 0.00000 -0.00003 0.00005 0.00003 0.06221 D51 -1.88187 0.00000 -0.00002 0.00007 0.00004 -1.88183 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-4.548795D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5099 -DE/DX = 0.0 ! ! R4 R(1,18) 1.8791 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1084 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5267 -DE/DX = 0.0 ! ! R8 R(2,17) 1.4441 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0831 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3427 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4844 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,12) 1.082 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0811 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7023 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(3,1,8) 113.9773 -DE/DX = 0.0 ! ! A2 A(3,1,10) 110.1555 -DE/DX = 0.0 ! ! A3 A(3,1,18) 104.8244 -DE/DX = 0.0 ! ! A4 A(8,1,10) 113.01 -DE/DX = 0.0 ! ! A5 A(8,1,18) 110.0687 -DE/DX = 0.0 ! ! A6 A(10,1,18) 104.0173 -DE/DX = 0.0 ! ! A7 A(5,2,7) 114.7134 -DE/DX = 0.0 ! ! A8 A(5,2,9) 108.7551 -DE/DX = 0.0 ! ! A9 A(5,2,17) 106.7938 -DE/DX = 0.0 ! ! A10 A(7,2,9) 114.3311 -DE/DX = 0.0 ! ! A11 A(7,2,17) 103.321 -DE/DX = 0.0 ! ! A12 A(9,2,17) 108.3624 -DE/DX = 0.0 ! ! A13 A(1,3,4) 118.6708 -DE/DX = 0.0 ! ! A14 A(1,3,5) 116.1027 -DE/DX = 0.0 ! ! A15 A(4,3,5) 125.2253 -DE/DX = 0.0 ! ! A16 A(2,5,3) 114.9749 -DE/DX = 0.0 ! ! A17 A(2,5,6) 119.0225 -DE/DX = 0.0 ! ! A18 A(3,5,6) 125.9845 -DE/DX = 0.0 ! ! A19 A(2,9,10) 112.3607 -DE/DX = 0.0 ! ! A20 A(2,9,11) 122.0548 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.5842 -DE/DX = 0.0 ! ! A22 A(1,10,9) 112.3586 -DE/DX = 0.0 ! ! A23 A(1,10,14) 122.6021 -DE/DX = 0.0 ! ! A24 A(9,10,14) 125.036 -DE/DX = 0.0 ! ! A25 A(9,11,12) 123.3893 -DE/DX = 0.0 ! ! A26 A(9,11,13) 123.5608 -DE/DX = 0.0 ! ! A27 A(12,11,13) 113.046 -DE/DX = 0.0 ! ! A28 A(10,14,15) 123.4193 -DE/DX = 0.0 ! ! A29 A(10,14,16) 123.6111 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9618 -DE/DX = 0.0 ! ! A31 A(2,17,18) 116.5626 -DE/DX = 0.0 ! ! A32 A(1,18,17) 96.9282 -DE/DX = 0.0 ! ! A33 A(1,18,19) 107.0683 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.2837 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -0.6659 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.9683 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -128.9062 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 50.7279 -DE/DX = 0.0 ! ! D5 D(18,1,3,4) 119.745 -DE/DX = 0.0 ! ! D6 D(18,1,3,5) -60.6209 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) -50.0135 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) 130.6164 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -178.7824 -DE/DX = 0.0 ! ! D10 D(8,1,10,14) 1.8475 -DE/DX = 0.0 ! ! D11 D(18,1,10,9) 61.8592 -DE/DX = 0.0 ! ! D12 D(18,1,10,14) -117.5109 -DE/DX = 0.0 ! ! D13 D(3,1,18,17) 53.7481 -DE/DX = 0.0 ! ! D14 D(3,1,18,19) 168.5708 -DE/DX = 0.0 ! ! D15 D(8,1,18,17) 176.7202 -DE/DX = 0.0 ! ! D16 D(8,1,18,19) -68.457 -DE/DX = 0.0 ! ! D17 D(10,1,18,17) -61.9383 -DE/DX = 0.0 ! ! D18 D(10,1,18,19) 52.8844 -DE/DX = 0.0 ! ! D19 D(7,2,5,3) 177.3775 -DE/DX = 0.0 ! ! D20 D(7,2,5,6) -1.1698 -DE/DX = 0.0 ! ! D21 D(9,2,5,3) -53.1836 -DE/DX = 0.0 ! ! D22 D(9,2,5,6) 128.2691 -DE/DX = 0.0 ! ! D23 D(17,2,5,3) 63.5594 -DE/DX = 0.0 ! ! D24 D(17,2,5,6) -114.9879 -DE/DX = 0.0 ! ! D25 D(5,2,9,10) 50.4092 -DE/DX = 0.0 ! ! D26 D(5,2,9,11) -129.7685 -DE/DX = 0.0 ! ! D27 D(7,2,9,10) -179.9407 -DE/DX = 0.0 ! ! D28 D(7,2,9,11) -0.1184 -DE/DX = 0.0 ! ! D29 D(17,2,9,10) -65.3256 -DE/DX = 0.0 ! ! D30 D(17,2,9,11) 114.4967 -DE/DX = 0.0 ! ! D31 D(5,2,17,18) -59.7481 -DE/DX = 0.0 ! ! D32 D(7,2,17,18) 178.9036 -DE/DX = 0.0 ! ! D33 D(9,2,17,18) 57.255 -DE/DX = 0.0 ! ! D34 D(1,3,5,2) 2.0828 -DE/DX = 0.0 ! ! D35 D(1,3,5,6) -179.487 -DE/DX = 0.0 ! ! D36 D(4,3,5,2) -178.3102 -DE/DX = 0.0 ! ! D37 D(4,3,5,6) 0.12 -DE/DX = 0.0 ! ! D38 D(2,9,10,1) -0.1221 -DE/DX = 0.0 ! ! D39 D(2,9,10,14) 179.2299 -DE/DX = 0.0 ! ! D40 D(11,9,10,1) -179.9369 -DE/DX = 0.0 ! ! D41 D(11,9,10,14) -0.585 -DE/DX = 0.0 ! ! D42 D(2,9,11,12) -179.6914 -DE/DX = 0.0 ! ! D43 D(2,9,11,13) -0.4583 -DE/DX = 0.0 ! ! D44 D(10,9,11,12) 0.1066 -DE/DX = 0.0 ! ! D45 D(10,9,11,13) 179.3397 -DE/DX = 0.0 ! ! D46 D(1,10,14,15) 178.7607 -DE/DX = 0.0 ! ! D47 D(1,10,14,16) -0.1539 -DE/DX = 0.0 ! ! D48 D(9,10,14,15) -0.5278 -DE/DX = 0.0 ! ! D49 D(9,10,14,16) -179.4424 -DE/DX = 0.0 ! ! D50 D(2,17,18,1) 3.5628 -DE/DX = 0.0 ! ! D51 D(2,17,18,19) -107.8232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417202 0.248426 0.004851 2 6 0 -3.294442 2.736942 0.076508 3 6 0 -1.837365 1.162108 -1.023575 4 1 0 -1.100355 0.768039 -1.712436 5 6 0 -2.292576 2.425212 -1.015582 6 1 0 -1.990422 3.212570 -1.689385 7 1 0 -3.632856 3.791973 0.107525 8 1 0 -2.031747 -0.785450 -0.044800 9 6 0 -4.426617 1.714895 0.010315 10 6 0 -3.925144 0.318342 -0.027995 11 6 0 -5.709034 2.079479 -0.005485 12 1 0 -6.528251 1.373816 -0.047192 13 1 0 -6.038361 3.108387 0.034030 14 6 0 -4.695116 -0.771692 -0.072746 15 1 0 -5.775260 -0.737654 -0.077152 16 1 0 -4.305273 -1.778589 -0.091248 17 8 0 -2.605190 2.571481 1.334647 18 16 0 -1.961203 1.028153 1.652583 19 8 0 -2.727867 0.336850 2.679203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639583 0.000000 3 C 1.492878 2.411091 0.000000 4 H 2.225569 3.448321 1.083052 0.000000 5 C 2.407324 1.514454 1.342651 2.157132 0.000000 6 H 3.440745 2.246123 2.161278 2.601631 1.079463 7 H 3.747676 1.108411 3.379255 4.343960 2.219404 8 H 1.104510 3.743844 2.188325 2.462078 3.364342 9 C 2.487631 1.526690 2.842311 3.863732 2.472073 10 C 1.509918 2.501666 2.462101 3.319488 2.842447 11 C 3.766831 2.503844 4.107055 5.086598 3.579387 12 H 4.262620 3.511543 4.796098 5.709821 4.470364 13 H 4.614436 2.769272 4.749200 5.736835 3.949597 14 C 2.497109 3.780830 3.579162 4.240479 4.108689 15 H 3.500804 4.272106 4.473459 5.176486 4.797234 16 H 2.771793 4.630328 3.950633 4.402847 4.751555 17 O 2.683334 1.444077 2.852560 3.847290 2.375436 18 S 1.879078 2.679832 2.682369 3.483112 3.029965 19 O 2.693787 3.585452 3.896743 4.703319 4.266400 6 7 8 9 10 6 H 0.000000 7 H 2.502435 0.000000 8 H 4.323255 4.851758 0.000000 9 C 3.326718 2.225704 3.462682 0.000000 10 C 3.857450 3.488539 2.191710 1.484353 0.000000 11 C 4.236448 2.693682 4.661739 1.333328 2.506865 12 H 5.164272 3.775544 4.988085 2.129908 2.809015 13 H 4.400775 2.501829 5.587588 2.130751 3.500555 14 C 5.079688 4.689128 2.663551 2.502420 1.335303 15 H 5.703382 5.014132 3.743958 2.800265 2.130839 16 H 5.729244 5.614518 2.481412 3.497065 2.132045 17 O 3.151777 2.012840 3.674329 2.409397 2.945455 18 S 3.992653 3.580548 2.485004 3.040876 2.680529 19 O 5.281870 4.401182 3.027265 3.450757 2.960191 11 12 13 14 15 11 C 0.000000 12 H 1.082043 0.000000 13 H 1.081051 1.804253 0.000000 14 C 3.026834 2.822099 4.107398 0.000000 15 H 2.818822 2.241918 3.856633 1.080690 0.000000 16 H 4.106408 3.857619 5.186697 1.079889 1.801279 17 O 3.416411 4.328313 3.710329 4.186328 4.795091 18 S 4.230923 4.885350 4.854925 3.700065 4.545007 19 O 4.373975 4.790767 5.063371 3.559796 4.247194 16 17 18 19 16 H 0.000000 17 O 4.883294 0.000000 18 S 4.051347 1.702252 0.000000 19 O 3.826054 2.610834 1.455892 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 0.458339 0.401466 1.164188 2 6 0 -0.459494 -1.404443 -0.528051 3 6 0 0.349828 -0.986053 1.704282 4 1 0 0.657940 -1.171572 2.725875 5 6 0 -0.139113 -1.910978 0.862758 6 1 0 -0.292184 -2.955558 1.087844 7 1 0 -0.819682 -2.180779 -1.232424 8 1 0 0.847383 1.136784 1.890751 9 6 0 -1.376000 -0.189290 -0.408872 10 6 0 -0.852105 0.821960 0.543080 11 6 0 -2.509417 -0.086950 -1.103606 12 1 0 -3.172198 0.765945 -1.039511 13 1 0 -2.855323 -0.840525 -1.797252 14 6 0 -1.442657 1.985284 0.827610 15 1 0 -2.370188 2.307950 0.376540 16 1 0 -1.036095 2.708837 1.518508 17 8 0 0.789052 -0.976813 -1.114245 18 16 0 1.629762 0.257965 -0.298040 19 8 0 1.559433 1.516249 -1.027009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571686 1.1201552 0.9692181 ********************************************************************** 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 -- -1.17309 -1.11266 -1.03890 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79887 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39722 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22816 Alpha virt. eigenvalues -- 0.23224 0.23516 0.26765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414667 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095687 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850327 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250152 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821071 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047136 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912279 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311759 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843083 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360122 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839187 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572413 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652725 Mulliken charges: 1 1 C -0.414667 2 C 0.156556 3 C -0.095687 4 H 0.149673 5 C -0.250152 6 H 0.164195 7 H 0.148924 8 H 0.178929 9 C -0.047136 10 C 0.087721 11 C -0.311759 12 H 0.160702 13 H 0.156917 14 C -0.360122 15 H 0.162771 16 H 0.160813 17 O -0.572413 18 S 1.177460 19 O -0.652725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.235738 2 C 0.305480 3 C 0.053986 5 C -0.085957 9 C -0.047136 10 C 0.087721 11 C 0.005861 14 C -0.036538 17 O -0.572413 18 S 1.177460 19 O -0.652725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7556 Y= -1.5135 Z= 3.5032 Tot= 3.8902 N-N= 3.528268761969D+02 E-N=-6.337259473802D+02 KE=-3.453662430774D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C8H8O2S1|CYP15|25-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.4172024469,0.2484261188,0.0048505297|C,-3.29444 20504,2.7369421928,0.0765080601|C,-1.8373645798,1.1621080472,-1.023574 9739|H,-1.1003550149,0.7680391179,-1.7124357853|C,-2.2925764168,2.4252 11507,-1.0155821661|H,-1.9904223069,3.2125701666,-1.6893846306|H,-3.63 28557865,3.7919725365,0.1075249347|H,-2.0317466158,-0.7854502989,-0.04 48003112|C,-4.4266171107,1.7148949452,0.0103145384|C,-3.9251435221,0.3 183420242,-0.0279950033|C,-5.7090339553,2.0794786721,-0.0054845237|H,- 6.5282512029,1.3738155998,-0.047192367|H,-6.0383611466,3.1083871381,0. 0340303863|C,-4.6951157933,-0.7716917836,-0.0727458211|H,-5.7752602038 ,-0.7376542682,-0.0771523454|H,-4.3052729984,-1.7785886573,-0.09124809 02|O,-2.6051896644,2.5714805129,1.3346467833|S,-1.9612034006,1.0281534 396,1.6525832262|O,-2.7278674938,0.3368499792,2.6792026392||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=4.285e-009|RMSF=9.001e-006 |Dipole=0.4984004,-0.1784298,-1.4360603|PG=C01 [X(C8H8O2S1)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:48:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Extension_exo_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4172024469,0.2484261188,0.0048505297 C,0,-3.2944420504,2.7369421928,0.0765080601 C,0,-1.8373645798,1.1621080472,-1.0235749739 H,0,-1.1003550149,0.7680391179,-1.7124357853 C,0,-2.2925764168,2.425211507,-1.0155821661 H,0,-1.9904223069,3.2125701666,-1.6893846306 H,0,-3.6328557865,3.7919725365,0.1075249347 H,0,-2.0317466158,-0.7854502989,-0.0448003112 C,0,-4.4266171107,1.7148949452,0.0103145384 C,0,-3.9251435221,0.3183420242,-0.0279950033 C,0,-5.7090339553,2.0794786721,-0.0054845237 H,0,-6.5282512029,1.3738155998,-0.047192367 H,0,-6.0383611466,3.1083871381,0.0340303863 C,0,-4.6951157933,-0.7716917836,-0.0727458211 H,0,-5.7752602038,-0.7376542682,-0.0771523454 H,0,-4.3052729984,-1.7785886573,-0.0912480902 O,0,-2.6051896644,2.5714805129,1.3346467833 S,0,-1.9612034006,1.0281534396,1.6525832262 O,0,-2.7278674938,0.3368499792,2.6792026392 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5099 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.8791 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5145 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1084 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5267 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.4441 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0831 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3427 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4844 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.082 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7023 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 113.9773 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 110.1555 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 104.8244 calculate D2E/DX2 analytically ! ! A4 A(8,1,10) 113.01 calculate D2E/DX2 analytically ! ! A5 A(8,1,18) 110.0687 calculate D2E/DX2 analytically ! ! A6 A(10,1,18) 104.0173 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 114.7134 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 108.7551 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 106.7938 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 114.3311 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 103.321 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 108.3624 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 118.6708 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 116.1027 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 125.2253 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 114.9749 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 119.0225 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 125.9845 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 112.3607 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 122.0548 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 125.5842 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 112.3586 calculate D2E/DX2 analytically ! ! A23 A(1,10,14) 122.6021 calculate D2E/DX2 analytically ! ! A24 A(9,10,14) 125.036 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 123.3893 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 123.5608 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 113.046 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 123.4193 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 123.6111 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.9618 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 116.5626 calculate D2E/DX2 analytically ! ! A32 A(1,18,17) 96.9282 calculate D2E/DX2 analytically ! ! A33 A(1,18,19) 107.0683 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.2837 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -0.6659 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.9683 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -128.9062 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 50.7279 calculate D2E/DX2 analytically ! ! D5 D(18,1,3,4) 119.745 calculate D2E/DX2 analytically ! ! D6 D(18,1,3,5) -60.6209 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) -50.0135 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,14) 130.6164 calculate D2E/DX2 analytically ! ! D9 D(8,1,10,9) -178.7824 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,14) 1.8475 calculate D2E/DX2 analytically ! ! D11 D(18,1,10,9) 61.8592 calculate D2E/DX2 analytically ! ! D12 D(18,1,10,14) -117.5109 calculate D2E/DX2 analytically ! ! D13 D(3,1,18,17) 53.7481 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,19) 168.5708 calculate D2E/DX2 analytically ! ! D15 D(8,1,18,17) 176.7202 calculate D2E/DX2 analytically ! ! D16 D(8,1,18,19) -68.457 calculate D2E/DX2 analytically ! ! D17 D(10,1,18,17) -61.9383 calculate D2E/DX2 analytically ! ! D18 D(10,1,18,19) 52.8844 calculate D2E/DX2 analytically ! ! D19 D(7,2,5,3) 177.3775 calculate D2E/DX2 analytically ! ! D20 D(7,2,5,6) -1.1698 calculate D2E/DX2 analytically ! ! D21 D(9,2,5,3) -53.1836 calculate D2E/DX2 analytically ! ! D22 D(9,2,5,6) 128.2691 calculate D2E/DX2 analytically ! ! D23 D(17,2,5,3) 63.5594 calculate D2E/DX2 analytically ! ! D24 D(17,2,5,6) -114.9879 calculate D2E/DX2 analytically ! ! D25 D(5,2,9,10) 50.4092 calculate D2E/DX2 analytically ! ! D26 D(5,2,9,11) -129.7685 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,10) -179.9407 calculate D2E/DX2 analytically ! ! D28 D(7,2,9,11) -0.1184 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,10) -65.3256 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,11) 114.4967 calculate D2E/DX2 analytically ! ! D31 D(5,2,17,18) -59.7481 calculate D2E/DX2 analytically ! ! D32 D(7,2,17,18) 178.9036 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,18) 57.255 calculate D2E/DX2 analytically ! ! D34 D(1,3,5,2) 2.0828 calculate D2E/DX2 analytically ! ! D35 D(1,3,5,6) -179.487 calculate D2E/DX2 analytically ! ! D36 D(4,3,5,2) -178.3102 calculate D2E/DX2 analytically ! ! D37 D(4,3,5,6) 0.12 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,1) -0.1221 calculate D2E/DX2 analytically ! ! D39 D(2,9,10,14) 179.2299 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,1) -179.9369 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,14) -0.585 calculate D2E/DX2 analytically ! ! D42 D(2,9,11,12) -179.6914 calculate D2E/DX2 analytically ! ! D43 D(2,9,11,13) -0.4583 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,12) 0.1066 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,13) 179.3397 calculate D2E/DX2 analytically ! ! D46 D(1,10,14,15) 178.7607 calculate D2E/DX2 analytically ! ! D47 D(1,10,14,16) -0.1539 calculate D2E/DX2 analytically ! ! D48 D(9,10,14,15) -0.5278 calculate D2E/DX2 analytically ! ! D49 D(9,10,14,16) -179.4424 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,1) 3.5628 calculate D2E/DX2 analytically ! ! D51 D(2,17,18,19) -107.8232 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417202 0.248426 0.004851 2 6 0 -3.294442 2.736942 0.076508 3 6 0 -1.837365 1.162108 -1.023575 4 1 0 -1.100355 0.768039 -1.712436 5 6 0 -2.292576 2.425212 -1.015582 6 1 0 -1.990422 3.212570 -1.689385 7 1 0 -3.632856 3.791973 0.107525 8 1 0 -2.031747 -0.785450 -0.044800 9 6 0 -4.426617 1.714895 0.010315 10 6 0 -3.925144 0.318342 -0.027995 11 6 0 -5.709034 2.079479 -0.005485 12 1 0 -6.528251 1.373816 -0.047192 13 1 0 -6.038361 3.108387 0.034030 14 6 0 -4.695116 -0.771692 -0.072746 15 1 0 -5.775260 -0.737654 -0.077152 16 1 0 -4.305273 -1.778589 -0.091248 17 8 0 -2.605190 2.571481 1.334647 18 16 0 -1.961203 1.028153 1.652583 19 8 0 -2.727867 0.336850 2.679203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639583 0.000000 3 C 1.492878 2.411091 0.000000 4 H 2.225569 3.448321 1.083052 0.000000 5 C 2.407324 1.514454 1.342651 2.157132 0.000000 6 H 3.440745 2.246123 2.161278 2.601631 1.079463 7 H 3.747676 1.108411 3.379255 4.343960 2.219404 8 H 1.104510 3.743844 2.188325 2.462078 3.364342 9 C 2.487631 1.526690 2.842311 3.863732 2.472073 10 C 1.509918 2.501666 2.462101 3.319488 2.842447 11 C 3.766831 2.503844 4.107055 5.086598 3.579387 12 H 4.262620 3.511543 4.796098 5.709821 4.470364 13 H 4.614436 2.769272 4.749200 5.736835 3.949597 14 C 2.497109 3.780830 3.579162 4.240479 4.108689 15 H 3.500804 4.272106 4.473459 5.176486 4.797234 16 H 2.771793 4.630328 3.950633 4.402847 4.751555 17 O 2.683334 1.444077 2.852560 3.847290 2.375436 18 S 1.879078 2.679832 2.682369 3.483112 3.029965 19 O 2.693787 3.585452 3.896743 4.703319 4.266400 6 7 8 9 10 6 H 0.000000 7 H 2.502435 0.000000 8 H 4.323255 4.851758 0.000000 9 C 3.326718 2.225704 3.462682 0.000000 10 C 3.857450 3.488539 2.191710 1.484353 0.000000 11 C 4.236448 2.693682 4.661739 1.333328 2.506865 12 H 5.164272 3.775544 4.988085 2.129908 2.809015 13 H 4.400775 2.501829 5.587588 2.130751 3.500555 14 C 5.079688 4.689128 2.663551 2.502420 1.335303 15 H 5.703382 5.014132 3.743958 2.800265 2.130839 16 H 5.729244 5.614518 2.481412 3.497065 2.132045 17 O 3.151777 2.012840 3.674329 2.409397 2.945455 18 S 3.992653 3.580548 2.485004 3.040876 2.680529 19 O 5.281870 4.401182 3.027265 3.450757 2.960191 11 12 13 14 15 11 C 0.000000 12 H 1.082043 0.000000 13 H 1.081051 1.804253 0.000000 14 C 3.026834 2.822099 4.107398 0.000000 15 H 2.818822 2.241918 3.856633 1.080690 0.000000 16 H 4.106408 3.857619 5.186697 1.079889 1.801279 17 O 3.416411 4.328313 3.710329 4.186328 4.795091 18 S 4.230923 4.885350 4.854925 3.700065 4.545007 19 O 4.373975 4.790767 5.063371 3.559796 4.247194 16 17 18 19 16 H 0.000000 17 O 4.883294 0.000000 18 S 4.051347 1.702252 0.000000 19 O 3.826054 2.610834 1.455892 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 0.458339 0.401466 1.164188 2 6 0 -0.459494 -1.404443 -0.528051 3 6 0 0.349828 -0.986053 1.704282 4 1 0 0.657940 -1.171572 2.725875 5 6 0 -0.139113 -1.910978 0.862758 6 1 0 -0.292184 -2.955558 1.087844 7 1 0 -0.819682 -2.180779 -1.232424 8 1 0 0.847383 1.136784 1.890751 9 6 0 -1.376000 -0.189290 -0.408872 10 6 0 -0.852105 0.821960 0.543080 11 6 0 -2.509417 -0.086950 -1.103606 12 1 0 -3.172198 0.765945 -1.039511 13 1 0 -2.855323 -0.840525 -1.797252 14 6 0 -1.442657 1.985284 0.827610 15 1 0 -2.370188 2.307950 0.376540 16 1 0 -1.036095 2.708837 1.518508 17 8 0 0.789052 -0.976813 -1.114245 18 16 0 1.629762 0.257965 -0.298040 19 8 0 1.559433 1.516249 -1.027009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571686 1.1201552 0.9692181 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 352.8268761969 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\Extension_exo_product.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) = -0.323588786163E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11266 -1.03890 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79887 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39722 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22816 Alpha virt. eigenvalues -- 0.23224 0.23516 0.26765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414667 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095687 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850327 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250152 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821071 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047136 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912279 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311759 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843083 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360122 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839187 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572413 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652725 Mulliken charges: 1 1 C -0.414667 2 C 0.156556 3 C -0.095687 4 H 0.149673 5 C -0.250152 6 H 0.164195 7 H 0.148924 8 H 0.178929 9 C -0.047136 10 C 0.087721 11 C -0.311759 12 H 0.160702 13 H 0.156917 14 C -0.360122 15 H 0.162771 16 H 0.160813 17 O -0.572413 18 S 1.177460 19 O -0.652725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.235738 2 C 0.305480 3 C 0.053986 5 C -0.085957 9 C -0.047136 10 C 0.087721 11 C 0.005861 14 C -0.036538 17 O -0.572413 18 S 1.177460 19 O -0.652725 APT charges: 1 1 C -0.547210 2 C 0.368566 3 C -0.051679 4 H 0.173209 5 C -0.365431 6 H 0.202667 7 H 0.104676 8 H 0.170827 9 C -0.046861 10 C 0.177806 11 C -0.393321 12 H 0.170104 13 H 0.202103 14 C -0.468810 15 H 0.175467 16 H 0.205946 17 O -0.772996 18 S 1.409621 19 O -0.714676 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.376383 2 C 0.473242 3 C 0.121529 5 C -0.162764 9 C -0.046861 10 C 0.177806 11 C -0.021114 14 C -0.087398 17 O -0.772996 18 S 1.409621 19 O -0.714676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7556 Y= -1.5135 Z= 3.5032 Tot= 3.8902 N-N= 3.528268761969D+02 E-N=-6.337259473919D+02 KE=-3.453662430730D+01 Exact polarizability: 89.161 7.475 110.078 9.826 12.795 79.819 Approx polarizability: 63.255 7.812 92.948 9.999 9.846 63.878 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 --- -0.8551 -0.0941 -0.0292 0.3994 1.6167 2.0139 Low frequencies --- 55.7002 111.1285 177.5538 Diagonal vibrational polarizability: 31.2424317 11.5904397 24.3976494 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 -- 55.7002 111.1284 177.5538 Red. masses -- 4.0858 6.3259 5.3455 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3188 4.3205 4.9791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 2 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 3 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 4 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 5 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 6 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 7 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 8 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 9 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 10 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 11 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 12 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 13 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 14 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 15 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 16 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 17 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 18 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 19 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.4210 293.3190 302.7663 Red. masses -- 7.0787 6.4168 3.2793 Frc consts -- 0.2138 0.3253 0.1771 IR Inten -- 14.5693 5.3010 5.5016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 2 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 3 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 4 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.14 5 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 6 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 7 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 9 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 10 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 11 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 12 1 0.05 0.10 -0.03 0.04 0.15 0.26 0.10 0.35 0.25 13 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 14 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 15 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 16 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 17 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 18 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 7 8 9 A A A Frequencies -- 345.4503 363.7245 392.4537 Red. masses -- 3.5134 6.8704 2.6572 Frc consts -- 0.2470 0.5355 0.2411 IR Inten -- 0.8974 35.0553 2.5050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 0.06 -0.02 0.06 2 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 3 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 4 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 5 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 6 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 8 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 9 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 10 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 11 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 12 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 13 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 14 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 15 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 16 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 17 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 18 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4433 470.6480 512.2472 Red. masses -- 3.3247 2.9838 3.6161 Frc consts -- 0.3887 0.3894 0.5590 IR Inten -- 12.2021 7.9512 10.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 2 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 3 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 4 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 5 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.09 0.08 0.03 6 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 7 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 10 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 11 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 12 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 13 1 -0.23 -0.23 0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 14 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 15 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 16 1 -0.28 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 17 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 18 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 19 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0311 614.5731 618.2784 Red. masses -- 2.7383 1.8403 1.2963 Frc consts -- 0.5096 0.4095 0.2920 IR Inten -- 9.0186 6.2790 5.1364 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 2 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 3 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 4 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 5 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 6 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.11 -0.07 0.03 7 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 8 1 0.14 0.04 0.08 -0.05 -0.10 0.00 0.00 -0.02 -0.02 9 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 10 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 11 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 12 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 13 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 14 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 15 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 16 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 17 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 18 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 19 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.3891 698.0610 751.3121 Red. masses -- 6.4540 3.5320 4.7990 Frc consts -- 1.5111 1.0141 1.5960 IR Inten -- 59.8073 47.3738 3.1259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 2 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 3 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 4 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 5 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 6 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 7 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 10 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 11 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 12 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 13 1 -0.05 0.10 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 14 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 15 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 16 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 17 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 18 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 19 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3203 837.5960 864.4652 Red. masses -- 2.3193 3.9200 1.8649 Frc consts -- 0.9218 1.6203 0.8211 IR Inten -- 14.0305 3.1113 15.1140 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.14 -0.03 0.14 0.06 0.09 -0.04 -0.03 2 6 0.05 -0.10 0.00 0.08 0.07 0.16 -0.01 -0.11 -0.05 3 6 0.07 -0.01 -0.07 -0.13 0.09 -0.18 -0.05 0.00 0.06 4 1 -0.52 0.03 0.12 0.42 0.13 -0.32 0.41 -0.12 -0.10 5 6 0.09 -0.10 0.00 -0.09 -0.20 0.12 -0.07 0.03 0.03 6 1 -0.51 0.06 0.33 0.35 -0.25 0.12 0.51 -0.08 -0.08 7 1 0.12 -0.14 0.01 0.05 0.12 0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.23 -0.04 0.08 0.12 0.33 -0.07 -0.11 9 6 -0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 -0.05 10 6 0.02 0.06 0.05 0.06 -0.08 0.05 0.02 0.07 0.07 11 6 -0.12 0.00 -0.08 -0.07 0.05 -0.02 -0.05 -0.03 -0.06 12 1 -0.12 0.00 -0.01 -0.22 -0.07 -0.18 0.06 0.06 0.07 13 1 -0.20 0.07 -0.10 0.09 -0.09 0.03 -0.24 0.10 -0.09 14 6 -0.02 0.08 0.04 0.08 -0.10 0.00 0.00 0.09 0.05 15 1 -0.04 -0.03 -0.01 0.08 -0.24 -0.14 -0.02 -0.13 -0.12 16 1 -0.13 0.20 -0.02 -0.02 -0.01 -0.05 -0.27 0.27 0.00 17 8 0.00 0.00 0.00 0.11 0.02 -0.12 0.03 0.03 -0.02 18 16 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0475 948.8184 966.8674 Red. masses -- 1.7885 1.5848 1.5876 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.2854 9.8310 3.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 2 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 3 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 4 1 -0.18 -0.05 0.01 -0.12 -0.10 0.05 0.63 -0.19 -0.23 5 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 6 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 7 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 8 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 10 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 11 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 12 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 13 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 14 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 15 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 16 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 17 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 18 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6207 1035.8647 1042.0051 Red. masses -- 1.3842 3.1507 1.4140 Frc consts -- 0.8646 1.9919 0.9046 IR Inten -- 15.0081 67.2831 132.2057 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 2 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 4 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 5 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 6 1 -0.01 0.01 0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.12 7 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.09 -0.11 0.11 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 10 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 11 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 12 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 13 1 -0.10 -0.07 0.13 0.00 -0.26 0.33 0.37 0.26 -0.45 14 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 15 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 16 1 0.34 0.28 -0.50 -0.08 0.10 -0.02 0.08 0.11 -0.15 17 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 18 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8847 1074.0014 1091.9200 Red. masses -- 2.0668 2.3458 1.9650 Frc consts -- 1.3705 1.5943 1.3803 IR Inten -- 9.5362 138.9487 118.4816 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 2 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 3 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 4 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 5 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 6 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 7 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 8 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.43 -0.64 9 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 10 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 11 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 12 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 13 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 14 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 15 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 16 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 17 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 18 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 19 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4924 1145.9467 1195.4719 Red. masses -- 1.7403 1.1683 1.4583 Frc consts -- 1.2828 0.9039 1.2279 IR Inten -- 52.3428 3.5734 6.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 2 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 3 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 4 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 5 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 6 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.06 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 10 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 12 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 13 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 14 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 15 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 16 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 17 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 18 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6295 1225.3483 1258.0399 Red. masses -- 1.5024 2.2689 1.8267 Frc consts -- 1.2718 2.0071 1.7034 IR Inten -- 20.5353 13.9160 41.9474 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 2 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 3 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 4 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 5 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 6 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 7 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 10 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 11 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 12 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 13 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 14 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 15 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 16 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 17 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 18 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3504 1312.6956 1330.4679 Red. masses -- 2.2559 2.4269 1.1566 Frc consts -- 2.2856 2.4640 1.2062 IR Inten -- 16.4391 0.2395 18.1738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 2 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 3 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 4 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 5 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 6 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 7 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 8 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 9 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 10 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 12 1 -0.01 -0.01 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 13 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 14 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.04 -0.01 15 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 16 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8174 1736.9425 1790.8904 Red. masses -- 1.4492 8.5744 9.7415 Frc consts -- 1.5581 15.2415 18.4083 IR Inten -- 40.1974 6.4252 6.4835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 2 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 3 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 4 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 5 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 6 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 7 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 10 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 11 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 12 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 13 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 14 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 15 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 16 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 16 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 43 44 45 A A A Frequencies -- 1803.4444 2705.4817 2720.1897 Red. masses -- 9.9224 1.0676 1.0705 Frc consts -- 19.0140 4.6040 4.6668 IR Inten -- 0.5023 55.5946 40.0144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 2 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 5 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 13 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 14 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 15 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 16 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2723.7010 2729.3649 2757.8591 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8050 IR Inten -- 78.8230 75.8551 100.4179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 4 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 7 1 0.03 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 0.03 0.06 0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.47 0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 13 1 0.25 0.43 0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 15 1 0.11 -0.04 0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 1 0.03 0.07 0.06 0.20 0.45 0.40 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2772.9863 2781.0407 2789.7256 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8095 4.8370 IR Inten -- 157.4945 169.4946 124.2058 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 5 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 7 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 8 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 12 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 13 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 15 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 16 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1329.784091611.152801862.05897 X 0.99513 -0.07508 0.06381 Y 0.07175 0.99602 0.05287 Z -0.06752 -0.04804 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05376 0.04652 Rotational constants (GHZ): 1.35717 1.12016 0.96922 Zero-point vibrational energy 353112.5 (Joules/Mol) 84.39591 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.14 159.89 255.46 325.77 422.02 (Kelvin) 435.61 497.03 523.32 564.65 640.89 677.16 737.01 808.64 884.23 889.56 906.99 1004.35 1080.97 1181.70 1205.11 1243.77 1341.01 1365.14 1391.10 1481.39 1490.38 1499.21 1526.37 1545.25 1571.03 1609.26 1648.76 1720.02 1724.56 1763.00 1810.04 1886.74 1888.67 1914.24 1943.52 2499.07 2576.69 2594.75 3892.58 3913.74 3918.79 3926.94 3967.94 3989.70 4001.29 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.449 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143791D-45 -45.842268 -105.555723 Total V=0 0.104783D+17 16.020290 36.888081 Vib (Bot) 0.234918D-59 -59.629084 -137.301040 Vib (Bot) 1 0.370919D+01 0.569279 1.310813 Vib (Bot) 2 0.184257D+01 0.265425 0.611164 Vib (Bot) 3 0.113216D+01 0.053908 0.124127 Vib (Bot) 4 0.871230D+00 -0.059867 -0.137850 Vib (Bot) 5 0.650779D+00 -0.186567 -0.429586 Vib (Bot) 6 0.627149D+00 -0.202629 -0.466571 Vib (Bot) 7 0.535654D+00 -0.271115 -0.624266 Vib (Bot) 8 0.502673D+00 -0.298714 -0.687815 Vib (Bot) 9 0.456653D+00 -0.340413 -0.783831 Vib (Bot) 10 0.386401D+00 -0.412962 -0.950879 Vib (Bot) 11 0.358192D+00 -0.445885 -1.026687 Vib (Bot) 12 0.317343D+00 -0.498471 -1.147771 Vib (Bot) 13 0.275990D+00 -0.559107 -1.287391 Vib (Bot) 14 0.239317D+00 -0.621027 -1.429968 Vib (Bot) 15 0.236959D+00 -0.625328 -1.439870 Vib (V=0) 0.171188D+03 2.233474 5.142763 Vib (V=0) 1 0.424274D+01 0.627646 1.445208 Vib (V=0) 2 0.240921D+01 0.381875 0.879299 Vib (V=0) 3 0.173765D+01 0.239963 0.552535 Vib (V=0) 4 0.150451D+01 0.177395 0.408468 Vib (V=0) 5 0.132068D+01 0.120797 0.278146 Vib (V=0) 6 0.130207D+01 0.114634 0.263955 Vib (V=0) 7 0.123275D+01 0.090876 0.209249 Vib (V=0) 8 0.120900D+01 0.082426 0.189793 Vib (V=0) 9 0.117715D+01 0.070832 0.163096 Vib (V=0) 10 0.113191D+01 0.053811 0.123903 Vib (V=0) 11 0.111506D+01 0.047299 0.108910 Vib (V=0) 12 0.109221D+01 0.038304 0.088199 Vib (V=0) 13 0.107111D+01 0.029835 0.068699 Vib (V=0) 14 0.105432D+01 0.022973 0.052898 Vib (V=0) 15 0.105331D+01 0.022555 0.051935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714993D+06 5.854302 13.480029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006735 -0.000011066 -0.000024320 2 6 0.000011590 0.000002560 0.000010161 3 6 -0.000006579 -0.000003526 0.000001614 4 1 -0.000001709 0.000005687 0.000000728 5 6 -0.000005783 -0.000005221 -0.000001685 6 1 0.000004848 -0.000002980 0.000002153 7 1 -0.000003792 -0.000002215 -0.000001630 8 1 0.000000314 0.000005013 0.000004367 9 6 -0.000008835 -0.000002357 -0.000001508 10 6 0.000004770 -0.000000145 -0.000003763 11 6 0.000000841 -0.000003159 0.000003017 12 1 0.000002927 0.000001022 -0.000002616 13 1 0.000001981 -0.000000104 -0.000000466 14 6 -0.000006355 0.000003701 -0.000002367 15 1 0.000003753 0.000001218 0.000000317 16 1 0.000002710 0.000001209 0.000002150 17 8 0.000012298 -0.000027256 -0.000000699 18 16 -0.000003747 0.000044984 0.000008448 19 8 -0.000002498 -0.000007364 0.000006100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044984 RMS 0.000009001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027852 RMS 0.000004383 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05752 0.08012 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09669 0.09931 0.10450 Eigenvalues --- 0.10643 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20017 0.25077 0.25909 Eigenvalues --- 0.26107 0.26826 0.26915 0.27070 0.27924 Eigenvalues --- 0.28085 0.28590 0.30253 0.32566 0.34546 Eigenvalues --- 0.36374 0.43387 0.48697 0.64546 0.77297 Eigenvalues --- 0.78144 Angle between quadratic step and forces= 57.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012885 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 2.82113 -0.00001 0.00000 -0.00004 -0.00004 2.82109 R2 2.08722 0.00000 0.00000 -0.00003 -0.00003 2.08719 R3 2.85333 0.00000 0.00000 -0.00003 -0.00003 2.85330 R4 3.55094 0.00002 0.00000 0.00022 0.00022 3.55116 R5 2.86190 0.00000 0.00000 -0.00002 -0.00002 2.86189 R6 2.09459 0.00000 0.00000 -0.00001 -0.00001 2.09459 R7 2.88503 0.00000 0.00000 0.00002 0.00002 2.88504 R8 2.72891 0.00000 0.00000 0.00001 0.00001 2.72892 R9 2.04667 0.00000 0.00000 -0.00001 -0.00001 2.04666 R10 2.53724 -0.00001 0.00000 0.00000 0.00000 2.53725 R11 2.03989 0.00000 0.00000 -0.00001 -0.00001 2.03988 R12 2.80502 -0.00001 0.00000 0.00000 0.00000 2.80502 R13 2.51962 -0.00001 0.00000 -0.00001 -0.00001 2.51962 R14 2.52336 -0.00001 0.00000 0.00000 0.00000 2.52336 R15 2.04476 0.00000 0.00000 -0.00001 -0.00001 2.04475 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04221 0.00000 0.00000 -0.00002 -0.00002 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 3.21679 -0.00003 0.00000 -0.00023 -0.00023 3.21656 R20 2.75124 0.00001 0.00000 0.00001 0.00001 2.75125 A1 1.98928 0.00000 0.00000 0.00007 0.00007 1.98935 A2 1.92258 0.00000 0.00000 0.00000 0.00000 1.92258 A3 1.82953 0.00000 0.00000 -0.00003 -0.00003 1.82951 A4 1.97240 0.00000 0.00000 0.00006 0.00006 1.97246 A5 1.92106 0.00000 0.00000 -0.00008 -0.00008 1.92098 A6 1.81544 0.00000 0.00000 -0.00004 -0.00004 1.81540 A7 2.00213 0.00000 0.00000 0.00003 0.00003 2.00216 A8 1.89813 0.00000 0.00000 -0.00004 -0.00004 1.89809 A9 1.86390 0.00000 0.00000 -0.00001 -0.00001 1.86389 A10 1.99545 0.00000 0.00000 -0.00004 -0.00004 1.99541 A11 1.80329 0.00000 0.00000 0.00003 0.00003 1.80332 A12 1.89128 0.00000 0.00000 0.00004 0.00004 1.89132 A13 2.07120 0.00000 0.00000 0.00005 0.00005 2.07125 A14 2.02637 0.00000 0.00000 0.00001 0.00001 2.02638 A15 2.18559 0.00000 0.00000 -0.00006 -0.00006 2.18553 A16 2.00669 0.00000 0.00000 0.00001 0.00001 2.00670 A17 2.07733 0.00000 0.00000 0.00004 0.00004 2.07737 A18 2.19885 0.00000 0.00000 -0.00004 -0.00004 2.19880 A19 1.96106 0.00000 0.00000 0.00000 0.00000 1.96106 A20 2.13026 0.00000 0.00000 0.00000 0.00000 2.13025 A21 2.19186 0.00000 0.00000 0.00001 0.00001 2.19187 A22 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A23 2.13981 0.00000 0.00000 0.00002 0.00002 2.13983 A24 2.18229 0.00000 0.00000 -0.00003 -0.00003 2.18226 A25 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A26 2.15654 0.00000 0.00000 -0.00002 -0.00002 2.15653 A27 1.97303 0.00000 0.00000 0.00002 0.00002 1.97305 A28 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A29 2.15742 0.00000 0.00000 -0.00004 -0.00004 2.15738 A30 1.97156 0.00000 0.00000 0.00003 0.00003 1.97159 A31 2.03440 0.00001 0.00000 0.00006 0.00006 2.03446 A32 1.69172 0.00000 0.00000 0.00000 0.00000 1.69172 A33 1.86869 0.00000 0.00000 -0.00008 -0.00008 1.86861 A34 1.94227 0.00000 0.00000 0.00016 0.00016 1.94242 D1 -0.01162 0.00000 0.00000 0.00011 0.00011 -0.01152 D2 3.12359 0.00000 0.00000 0.00016 0.00016 3.12375 D3 -2.24984 0.00000 0.00000 -0.00003 -0.00003 -2.24987 D4 0.88537 0.00000 0.00000 0.00003 0.00003 0.88539 D5 2.08994 0.00000 0.00000 0.00003 0.00003 2.08997 D6 -1.05803 0.00000 0.00000 0.00008 0.00008 -1.05795 D7 -0.87290 0.00000 0.00000 0.00008 0.00008 -0.87282 D8 2.27969 0.00000 0.00000 0.00012 0.00012 2.27981 D9 -3.12034 0.00000 0.00000 -0.00006 -0.00006 -3.12040 D10 0.03225 0.00000 0.00000 -0.00002 -0.00002 0.03223 D11 1.07965 0.00000 0.00000 0.00003 0.00003 1.07968 D12 -2.05095 0.00000 0.00000 0.00007 0.00007 -2.05088 D13 0.93808 0.00000 0.00000 -0.00002 -0.00002 0.93807 D14 2.94212 0.00000 0.00000 0.00013 0.00013 2.94225 D15 3.08435 0.00000 0.00000 0.00000 0.00000 3.08435 D16 -1.19480 0.00000 0.00000 0.00015 0.00015 -1.19465 D17 -1.08103 0.00000 0.00000 0.00001 0.00001 -1.08102 D18 0.92301 0.00000 0.00000 0.00016 0.00016 0.92316 D19 3.09582 0.00000 0.00000 0.00007 0.00007 3.09590 D20 -0.02042 0.00000 0.00000 0.00016 0.00016 -0.02025 D21 -0.92823 0.00000 0.00000 0.00001 0.00001 -0.92822 D22 2.23872 0.00000 0.00000 0.00010 0.00010 2.23882 D23 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D24 -2.00692 0.00000 0.00000 0.00012 0.00012 -2.00680 D25 0.87981 0.00000 0.00000 0.00009 0.00009 0.87990 D26 -2.26489 0.00000 0.00000 0.00016 0.00016 -2.26472 D27 -3.14056 0.00000 0.00000 0.00007 0.00007 -3.14049 D28 -0.00207 0.00000 0.00000 0.00014 0.00014 -0.00193 D29 -1.14015 0.00000 0.00000 0.00011 0.00011 -1.14004 D30 1.99834 0.00000 0.00000 0.00018 0.00018 1.99852 D31 -1.04280 0.00000 0.00000 0.00001 0.00001 -1.04280 D32 3.12246 0.00000 0.00000 -0.00004 -0.00004 3.12242 D33 0.99929 0.00000 0.00000 -0.00003 -0.00003 0.99926 D34 0.03635 0.00000 0.00000 -0.00005 -0.00005 0.03630 D35 -3.13264 0.00000 0.00000 -0.00015 -0.00015 -3.13279 D36 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D37 0.00209 0.00000 0.00000 -0.00008 -0.00008 0.00201 D38 -0.00213 0.00000 0.00000 -0.00013 -0.00013 -0.00227 D39 3.12815 0.00000 0.00000 -0.00018 -0.00018 3.12797 D40 -3.14049 0.00000 0.00000 -0.00021 -0.00021 -3.14070 D41 -0.01021 0.00000 0.00000 -0.00025 -0.00025 -0.01046 D42 -3.13621 0.00000 0.00000 -0.00014 -0.00014 -3.13635 D43 -0.00800 0.00000 0.00000 -0.00008 -0.00008 -0.00808 D44 0.00186 0.00000 0.00000 -0.00006 -0.00006 0.00180 D45 3.13007 0.00000 0.00000 0.00000 0.00000 3.13007 D46 3.11996 0.00000 0.00000 0.00000 0.00000 3.11996 D47 -0.00269 0.00000 0.00000 0.00004 0.00004 -0.00265 D48 -0.00921 0.00000 0.00000 0.00004 0.00004 -0.00917 D49 -3.13186 0.00000 0.00000 0.00009 0.00009 -3.13177 D50 0.06218 0.00000 0.00000 0.00000 0.00000 0.06218 D51 -1.88187 0.00000 0.00000 0.00004 0.00004 -1.88183 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.012291D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5099 -DE/DX = 0.0 ! ! R4 R(1,18) 1.8791 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1084 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5267 -DE/DX = 0.0 ! ! R8 R(2,17) 1.4441 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0831 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3427 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4844 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,12) 1.082 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0811 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7023 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(3,1,8) 113.9773 -DE/DX = 0.0 ! ! A2 A(3,1,10) 110.1555 -DE/DX = 0.0 ! ! A3 A(3,1,18) 104.8244 -DE/DX = 0.0 ! ! A4 A(8,1,10) 113.01 -DE/DX = 0.0 ! ! A5 A(8,1,18) 110.0687 -DE/DX = 0.0 ! ! A6 A(10,1,18) 104.0173 -DE/DX = 0.0 ! ! A7 A(5,2,7) 114.7134 -DE/DX = 0.0 ! ! A8 A(5,2,9) 108.7551 -DE/DX = 0.0 ! ! A9 A(5,2,17) 106.7938 -DE/DX = 0.0 ! ! A10 A(7,2,9) 114.3311 -DE/DX = 0.0 ! ! A11 A(7,2,17) 103.321 -DE/DX = 0.0 ! ! A12 A(9,2,17) 108.3624 -DE/DX = 0.0 ! ! A13 A(1,3,4) 118.6708 -DE/DX = 0.0 ! ! A14 A(1,3,5) 116.1027 -DE/DX = 0.0 ! ! A15 A(4,3,5) 125.2253 -DE/DX = 0.0 ! ! A16 A(2,5,3) 114.9749 -DE/DX = 0.0 ! ! A17 A(2,5,6) 119.0225 -DE/DX = 0.0 ! ! A18 A(3,5,6) 125.9845 -DE/DX = 0.0 ! ! A19 A(2,9,10) 112.3607 -DE/DX = 0.0 ! ! A20 A(2,9,11) 122.0548 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.5842 -DE/DX = 0.0 ! ! A22 A(1,10,9) 112.3586 -DE/DX = 0.0 ! ! A23 A(1,10,14) 122.6021 -DE/DX = 0.0 ! ! A24 A(9,10,14) 125.036 -DE/DX = 0.0 ! ! A25 A(9,11,12) 123.3893 -DE/DX = 0.0 ! ! A26 A(9,11,13) 123.5608 -DE/DX = 0.0 ! ! A27 A(12,11,13) 113.046 -DE/DX = 0.0 ! ! A28 A(10,14,15) 123.4193 -DE/DX = 0.0 ! ! A29 A(10,14,16) 123.6111 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9618 -DE/DX = 0.0 ! ! A31 A(2,17,18) 116.5626 -DE/DX = 0.0 ! ! A32 A(1,18,17) 96.9282 -DE/DX = 0.0 ! ! A33 A(1,18,19) 107.0683 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.2837 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -0.6659 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.9683 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -128.9062 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 50.7279 -DE/DX = 0.0 ! ! D5 D(18,1,3,4) 119.745 -DE/DX = 0.0 ! ! D6 D(18,1,3,5) -60.6209 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) -50.0135 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) 130.6164 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -178.7824 -DE/DX = 0.0 ! ! D10 D(8,1,10,14) 1.8475 -DE/DX = 0.0 ! ! D11 D(18,1,10,9) 61.8592 -DE/DX = 0.0 ! ! D12 D(18,1,10,14) -117.5109 -DE/DX = 0.0 ! ! D13 D(3,1,18,17) 53.7481 -DE/DX = 0.0 ! ! D14 D(3,1,18,19) 168.5708 -DE/DX = 0.0 ! ! D15 D(8,1,18,17) 176.7202 -DE/DX = 0.0 ! ! D16 D(8,1,18,19) -68.457 -DE/DX = 0.0 ! ! D17 D(10,1,18,17) -61.9383 -DE/DX = 0.0 ! ! D18 D(10,1,18,19) 52.8844 -DE/DX = 0.0 ! ! D19 D(7,2,5,3) 177.3775 -DE/DX = 0.0 ! ! D20 D(7,2,5,6) -1.1698 -DE/DX = 0.0 ! ! D21 D(9,2,5,3) -53.1836 -DE/DX = 0.0 ! ! D22 D(9,2,5,6) 128.2691 -DE/DX = 0.0 ! ! D23 D(17,2,5,3) 63.5594 -DE/DX = 0.0 ! ! D24 D(17,2,5,6) -114.9879 -DE/DX = 0.0 ! ! D25 D(5,2,9,10) 50.4092 -DE/DX = 0.0 ! ! D26 D(5,2,9,11) -129.7685 -DE/DX = 0.0 ! ! D27 D(7,2,9,10) -179.9407 -DE/DX = 0.0 ! ! D28 D(7,2,9,11) -0.1184 -DE/DX = 0.0 ! ! D29 D(17,2,9,10) -65.3256 -DE/DX = 0.0 ! ! D30 D(17,2,9,11) 114.4967 -DE/DX = 0.0 ! ! D31 D(5,2,17,18) -59.7481 -DE/DX = 0.0 ! ! D32 D(7,2,17,18) 178.9036 -DE/DX = 0.0 ! ! D33 D(9,2,17,18) 57.255 -DE/DX = 0.0 ! ! D34 D(1,3,5,2) 2.0828 -DE/DX = 0.0 ! ! D35 D(1,3,5,6) -179.487 -DE/DX = 0.0 ! ! D36 D(4,3,5,2) -178.3102 -DE/DX = 0.0 ! ! D37 D(4,3,5,6) 0.12 -DE/DX = 0.0 ! ! D38 D(2,9,10,1) -0.1221 -DE/DX = 0.0 ! ! D39 D(2,9,10,14) 179.2299 -DE/DX = 0.0 ! ! D40 D(11,9,10,1) -179.9369 -DE/DX = 0.0 ! ! D41 D(11,9,10,14) -0.585 -DE/DX = 0.0 ! ! D42 D(2,9,11,12) -179.6914 -DE/DX = 0.0 ! ! D43 D(2,9,11,13) -0.4583 -DE/DX = 0.0 ! ! D44 D(10,9,11,12) 0.1066 -DE/DX = 0.0 ! ! D45 D(10,9,11,13) 179.3397 -DE/DX = 0.0 ! ! D46 D(1,10,14,15) 178.7607 -DE/DX = 0.0 ! ! D47 D(1,10,14,16) -0.1539 -DE/DX = 0.0 ! ! D48 D(9,10,14,15) -0.5278 -DE/DX = 0.0 ! ! D49 D(9,10,14,16) -179.4424 -DE/DX = 0.0 ! ! D50 D(2,17,18,1) 3.5628 -DE/DX = 0.0 ! ! 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:48:06 2018.