Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040188/Gau-75853.inp" -scrdir="/home/scan-user-1/run/10040188/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 75854. 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: ES64L-G09RevD.01 24-Apr-2013 7-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.432964.cx1/rwf -------------------------------------------------------- # 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 -0.89041 -0.34247 0. C -2.1296 -0.9257 0.25577 C -3.2894 -0.13437 0.37308 C -3.18571 1.25913 0.22913 C -1.93047 1.83776 -0.0307 C -0.78893 1.04653 -0.14307 H -4.6191 -1.8149 0.17747 H -0.00227 -0.96576 -0.09053 H -2.20258 -2.00674 0.36345 C -4.57607 -0.82444 0.67262 C -4.36086 2.19714 0.29964 H -1.84847 2.91817 -0.14792 H 0.17714 1.50565 -0.34366 S -6.05039 0.13238 0.18869 H -4.59214 2.60818 -0.70728 H -4.17919 3.03452 1.00693 H -4.6495 -1.01989 1.76238 O -5.55614 1.61678 0.82042 O -7.2593 -0.24052 1.73772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4089 estimate D2E/DX2 ! ! R5 R(2,9) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4047 estimate D2E/DX2 ! ! R7 R(3,10) 1.4904 estimate D2E/DX2 ! ! R8 R(4,5) 1.4064 estimate D2E/DX2 ! ! R9 R(4,11) 1.5053 estimate D2E/DX2 ! ! R10 R(5,6) 1.3935 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.1082 estimate D2E/DX2 ! ! R14 R(10,14) 1.823 estimate D2E/DX2 ! ! R15 R(10,17) 1.1096 estimate D2E/DX2 ! ! R16 R(11,15) 1.1119 estimate D2E/DX2 ! ! R17 R(11,16) 1.1111 estimate D2E/DX2 ! ! R18 R(11,18) 1.4271 estimate D2E/DX2 ! ! R19 R(14,18) 1.6873 estimate D2E/DX2 ! ! R20 R(14,19) 2.0 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9037 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0744 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0218 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.818 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5628 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.619 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2004 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.86 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.9293 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5344 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.7616 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6833 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8265 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6631 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5103 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7167 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1154 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1677 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.9493 estimate D2E/DX2 ! ! A20 A(3,10,14) 113.6912 estimate D2E/DX2 ! ! A21 A(3,10,17) 109.6376 estimate D2E/DX2 ! ! A22 A(7,10,14) 108.6081 estimate D2E/DX2 ! ! A23 A(7,10,17) 106.19 estimate D2E/DX2 ! ! A24 A(14,10,17) 107.4365 estimate D2E/DX2 ! ! A25 A(4,11,15) 110.5077 estimate D2E/DX2 ! ! A26 A(4,11,16) 111.828 estimate D2E/DX2 ! ! A27 A(4,11,18) 114.6797 estimate D2E/DX2 ! ! A28 A(15,11,16) 109.3825 estimate D2E/DX2 ! ! A29 A(15,11,18) 107.8533 estimate D2E/DX2 ! ! A30 A(16,11,18) 102.1887 estimate D2E/DX2 ! ! A31 A(10,14,18) 97.2076 estimate D2E/DX2 ! ! A32 A(10,14,19) 100.6834 estimate D2E/DX2 ! ! A33 A(18,14,19) 92.9295 estimate D2E/DX2 ! ! A34 A(11,18,14) 117.8059 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0145 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8407 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8641 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0379 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1064 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9527 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7723 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.074 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0093 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.8776 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8353 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.2963 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0949 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.3819 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.9029 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.8101 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -35.2427 estimate D2E/DX2 ! ! D18 D(2,3,10,14) -158.0022 estimate D2E/DX2 ! ! D19 D(2,3,10,17) 81.7326 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 145.9342 estimate D2E/DX2 ! ! D21 D(4,3,10,14) 23.1747 estimate D2E/DX2 ! ! D22 D(4,3,10,17) -97.0905 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1892 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6823 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.5953 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.2762 estimate D2E/DX2 ! ! D27 D(3,4,11,15) -108.6857 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 129.2068 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 13.4624 estimate D2E/DX2 ! ! D30 D(5,4,11,15) 69.6463 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -52.4613 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -168.2057 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1947 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9591 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.677 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.1692 estimate D2E/DX2 ! ! D37 D(3,10,14,18) -45.6228 estimate D2E/DX2 ! ! D38 D(3,10,14,19) -139.9976 estimate D2E/DX2 ! ! D39 D(7,10,14,18) -169.6593 estimate D2E/DX2 ! ! D40 D(7,10,14,19) 95.9659 estimate D2E/DX2 ! ! D41 D(17,10,14,18) 75.8766 estimate D2E/DX2 ! ! D42 D(17,10,14,19) -18.4982 estimate D2E/DX2 ! ! D43 D(4,11,18,14) -48.5677 estimate D2E/DX2 ! ! D44 D(15,11,18,14) 75.0098 estimate D2E/DX2 ! ! D45 D(16,11,18,14) -169.7587 estimate D2E/DX2 ! ! D46 D(10,14,18,11) 60.9905 estimate D2E/DX2 ! ! D47 D(19,14,18,11) 162.152 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890411 -0.342466 0.000000 2 6 0 -2.129604 -0.925702 0.255767 3 6 0 -3.289398 -0.134366 0.373081 4 6 0 -3.185711 1.259127 0.229133 5 6 0 -1.930473 1.837759 -0.030701 6 6 0 -0.788927 1.046527 -0.143066 7 1 0 -4.619097 -1.814897 0.177472 8 1 0 -0.002274 -0.965765 -0.090529 9 1 0 -2.202577 -2.006737 0.363451 10 6 0 -4.576066 -0.824438 0.672619 11 6 0 -4.360865 2.197137 0.299638 12 1 0 -1.848466 2.918165 -0.147917 13 1 0 0.177141 1.505647 -0.343655 14 16 0 -6.050391 0.132376 0.188690 15 1 0 -4.592142 2.608183 -0.707284 16 1 0 -4.179195 3.034524 1.006930 17 1 0 -4.649497 -1.019893 1.762383 18 8 0 -5.556145 1.616784 0.820419 19 8 0 -7.259296 -0.240522 1.737721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.436726 1.408935 0.000000 4 C 2.808203 2.426839 1.404740 0.000000 5 C 2.415792 2.785397 2.428784 1.406397 0.000000 6 C 1.400024 2.417885 2.813054 2.434811 1.393485 7 H 4.012811 2.644688 2.151871 3.392180 4.540257 8 H 1.088800 2.155704 3.422184 3.896999 3.403128 9 H 2.150273 1.088833 2.164959 3.413277 3.874216 10 C 3.777402 2.483787 1.490449 2.543818 3.818523 11 C 4.310849 3.838303 2.566971 1.505264 2.478928 12 H 3.401685 3.875218 3.415504 2.163977 1.089836 13 H 2.161779 3.404679 3.901313 3.420180 2.156450 14 S 5.185217 4.061601 2.779970 3.078570 4.464324 15 H 4.786376 4.413604 3.222717 2.162146 2.852332 16 H 4.820173 4.521997 3.351920 2.178076 2.750577 17 H 4.206617 2.937452 2.136396 3.112468 4.332945 18 O 5.126482 4.303981 2.899100 2.469108 3.730782 19 O 6.602481 5.383252 4.199238 4.595528 5.986896 6 7 8 9 10 6 C 0.000000 7 H 4.791732 0.000000 8 H 2.161227 4.701904 0.000000 9 H 3.402556 2.431247 2.476096 0.000000 10 C 4.302124 1.108166 4.639175 2.669619 0.000000 11 C 3.778708 4.022192 5.399398 4.725975 3.052104 12 H 2.150738 5.494010 4.300771 4.964026 4.703207 13 H 1.088262 5.856747 2.490811 4.301151 5.390277 14 S 5.350583 2.416733 6.153340 4.405907 1.822996 15 H 4.149886 4.510782 5.849819 5.306033 3.699632 16 H 4.094941 4.939473 5.886714 5.453017 3.893695 17 H 4.775440 1.773386 5.003288 2.986350 1.109586 18 O 4.896924 3.614951 6.192323 4.958341 2.634761 19 O 6.859995 3.447272 7.518832 5.529787 2.945356 11 12 13 14 15 11 C 0.000000 12 H 2.651855 0.000000 13 H 4.635244 2.477217 0.000000 14 S 2.670215 5.052732 6.399330 0.000000 15 H 1.111908 2.817222 4.908551 3.009797 0.000000 16 H 1.111073 2.603749 4.810323 3.548712 1.814062 17 H 3.545732 5.196472 5.840392 2.401403 4.389246 18 O 1.427136 4.046993 5.851324 1.687255 2.060595 19 O 4.051069 6.542936 7.917185 2.000000 4.605092 16 17 18 19 16 H 0.000000 17 H 4.150926 0.000000 18 O 1.985136 2.943021 0.000000 19 O 4.554888 2.723798 2.681744 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037215 -1.004345 -0.042281 2 6 0 -1.741162 -1.515439 -0.027764 3 6 0 -0.625786 -0.654613 -0.023978 4 6 0 -0.832377 0.734807 -0.035246 5 6 0 -2.144649 1.240504 -0.048031 6 6 0 -3.241229 0.380689 -0.053606 7 1 0 0.743066 -2.210808 0.554853 8 1 0 -3.890470 -1.680687 -0.042822 9 1 0 -1.588928 -2.593517 -0.016371 10 6 0 0.730673 -1.272152 -0.034045 11 6 0 0.281553 1.746502 0.002837 12 1 0 -2.307392 2.318115 -0.051537 13 1 0 -4.252086 0.783642 -0.064180 14 16 0 2.040823 -0.172502 0.596504 15 1 0 0.309652 2.257995 0.989714 16 1 0 0.178652 2.504791 -0.802701 17 1 0 1.004255 -1.554299 -1.071699 18 8 0 1.580540 1.212387 -0.250285 19 8 0 3.520866 -0.587503 -0.683045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3499444 0.6432034 0.5294012 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5327603981 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) = 0.497354353536E-01 A.U. after 24 cycles NFock= 23 Conv=0.87D-08 -V/T= 1.0015 ********************************************************************** 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 -- -1.14630 -1.11255 -1.04112 -1.00418 -0.96604 Alpha occ. eigenvalues -- -0.88242 -0.86237 -0.81738 -0.80253 -0.72729 Alpha occ. eigenvalues -- -0.66510 -0.63248 -0.61255 -0.59746 -0.58779 Alpha occ. eigenvalues -- -0.55942 -0.54788 -0.54165 -0.50836 -0.49173 Alpha occ. eigenvalues -- -0.48380 -0.46911 -0.46219 -0.42842 -0.38574 Alpha occ. eigenvalues -- -0.37149 -0.36732 -0.32542 -0.31909 Alpha virt. eigenvalues -- -0.03911 -0.01998 -0.01509 -0.01302 0.00027 Alpha virt. eigenvalues -- 0.07063 0.07434 0.09154 0.09335 0.09692 Alpha virt. eigenvalues -- 0.10503 0.11610 0.11888 0.13410 0.14393 Alpha virt. eigenvalues -- 0.15359 0.15722 0.15975 0.16640 0.16830 Alpha virt. eigenvalues -- 0.17079 0.18258 0.18596 0.19222 0.19766 Alpha virt. eigenvalues -- 0.20457 0.20631 0.20956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114529 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.190932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.923679 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.097614 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149664 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849148 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843056 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.519189 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.027657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.846436 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 5.016544 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.864345 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825523 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.769526 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.472699 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.695240 Mulliken charges: 1 1 C -0.114529 2 C -0.190932 3 C 0.076321 4 C -0.097614 5 C -0.140239 6 C -0.149664 7 H 0.194924 8 H 0.150852 9 H 0.156944 10 C -0.519189 11 C -0.027657 12 H 0.151095 13 H 0.153564 14 S 0.983456 15 H 0.135655 16 H 0.174477 17 H 0.230474 18 O -0.472699 19 O -0.695240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036323 2 C -0.033988 3 C 0.076321 4 C -0.097614 5 C 0.010856 6 C 0.003900 10 C -0.093790 11 C 0.282475 14 S 0.983456 18 O -0.472699 19 O -0.695240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1169 Y= 0.4932 Z= 4.1190 Tot= 8.2377 N-N= 3.355327603981D+02 E-N=-5.996889896425D+02 KE=-3.383868960949D+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 -0.000575520 -0.000026908 0.000083418 2 6 -0.000694180 -0.000004173 -0.000531580 3 6 -0.000786941 0.003156159 -0.001107155 4 6 0.000258298 -0.000317967 -0.000669821 5 6 0.000229799 -0.000076932 -0.000185251 6 6 -0.000639478 0.000227425 -0.000131721 7 1 -0.001493721 -0.001494371 0.000840831 8 1 0.000374302 -0.000295726 0.000146221 9 1 0.000080061 -0.000573158 0.000468280 10 6 -0.010398886 0.003033077 -0.007319520 11 6 -0.000065506 -0.006813808 -0.007220687 12 1 0.000157175 0.000341850 0.000245305 13 1 0.000431796 0.000211451 0.000059062 14 16 -0.074884704 -0.023200160 0.130507347 15 1 0.000815585 0.001242616 0.000613147 16 1 -0.001432342 0.000113077 0.001872458 17 1 -0.000208633 -0.002101476 0.005647375 18 8 -0.006965039 0.000864814 0.000502346 19 8 0.095797934 0.025714211 -0.123820056 ------------------------------------------------------------------- Cartesian Forces: Max 0.130507347 RMS 0.029239488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158600218 RMS 0.015963754 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00777 0.01185 0.01427 0.01630 0.02045 Eigenvalues --- 0.02066 0.02075 0.02086 0.02126 0.02130 Eigenvalues --- 0.02149 0.04335 0.05524 0.06662 0.06826 Eigenvalues --- 0.07381 0.10140 0.11642 0.11974 0.12264 Eigenvalues --- 0.14857 0.15073 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19705 0.21558 0.22000 0.22661 Eigenvalues --- 0.23913 0.24351 0.24706 0.31206 0.32399 Eigenvalues --- 0.32487 0.32616 0.32644 0.32795 0.34832 Eigenvalues --- 0.34948 0.34952 0.35014 0.35851 0.39866 Eigenvalues --- 0.40816 0.41175 0.44242 0.45117 0.45828 Eigenvalues --- 0.46530 RFO step: Lambda=-1.01682197D-01 EMin= 7.76647427D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.02095089 RMS(Int)= 0.00979658 Iteration 2 RMS(Cart)= 0.00923154 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00001437 RMS(Int)= 0.00001774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 -0.00012 0.00000 -0.00012 -0.00012 2.63276 R2 2.64566 0.00045 0.00000 0.00039 0.00039 2.64606 R3 2.05753 0.00046 0.00000 0.00049 0.00049 2.05802 R4 2.66250 -0.00038 0.00000 -0.00037 -0.00037 2.66213 R5 2.05760 0.00061 0.00000 0.00064 0.00064 2.05824 R6 2.65457 -0.00051 0.00000 -0.00025 -0.00028 2.65430 R7 2.81654 0.00027 0.00000 0.00005 0.00003 2.81657 R8 2.65770 0.00021 0.00000 0.00021 0.00021 2.65792 R9 2.84454 -0.00027 0.00000 0.00021 0.00019 2.84473 R10 2.63331 -0.00021 0.00000 -0.00014 -0.00014 2.63317 R11 2.05949 0.00032 0.00000 0.00034 0.00034 2.05983 R12 2.05652 0.00046 0.00000 0.00048 0.00048 2.05700 R13 2.09413 0.00102 0.00000 0.00112 0.00112 2.09525 R14 3.44496 -0.01263 0.00000 -0.01771 -0.01770 3.42727 R15 2.09681 0.00593 0.00000 0.00657 0.00657 2.10339 R16 2.10120 -0.00027 0.00000 -0.00030 -0.00030 2.10091 R17 2.09962 0.00104 0.00000 0.00116 0.00116 2.10078 R18 2.69690 -0.00103 0.00000 -0.00064 -0.00063 2.69627 R19 3.18845 -0.00679 0.00000 -0.00715 -0.00713 3.18132 R20 3.77945 -0.15860 0.00000 -0.29816 -0.29816 3.48129 A1 2.09271 0.00007 0.00000 0.00011 0.00011 2.09282 A2 2.09569 -0.00010 0.00000 -0.00016 -0.00016 2.09553 A3 2.09478 0.00002 0.00000 0.00005 0.00005 2.09483 A4 2.10867 -0.00023 0.00000 -0.00041 -0.00042 2.10826 A5 2.08676 0.00006 0.00000 0.00011 0.00011 2.08687 A6 2.08774 0.00017 0.00000 0.00031 0.00031 2.08806 A7 2.08044 0.00029 0.00000 0.00054 0.00055 2.08099 A8 2.05705 -0.00154 0.00000 -0.00183 -0.00181 2.05523 A9 2.14552 0.00127 0.00000 0.00131 0.00129 2.14681 A10 2.08627 0.00017 0.00000 -0.00006 -0.00006 2.08621 A11 2.16005 -0.00044 0.00000 0.00012 0.00009 2.16014 A12 2.03651 0.00025 0.00000 -0.00007 -0.00005 2.03646 A13 2.10882 -0.00030 0.00000 -0.00030 -0.00030 2.10852 A14 2.08852 0.00024 0.00000 0.00031 0.00031 2.08883 A15 2.08585 0.00006 0.00000 -0.00001 -0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00012 0.00012 2.08957 A17 2.09641 0.00000 0.00000 -0.00005 -0.00005 2.09636 A18 2.09732 -0.00001 0.00000 -0.00007 -0.00007 2.09726 A19 1.93643 0.00081 0.00000 0.00242 0.00242 1.93885 A20 1.98429 -0.00545 0.00000 -0.00810 -0.00807 1.97621 A21 1.91354 0.00352 0.00000 0.00492 0.00491 1.91844 A22 1.89557 0.00235 0.00000 0.00183 0.00183 1.89740 A23 1.85337 -0.00149 0.00000 -0.00248 -0.00248 1.85088 A24 1.87512 0.00047 0.00000 0.00171 0.00171 1.87683 A25 1.92872 -0.00075 0.00000 0.00035 0.00032 1.92904 A26 1.95177 0.00133 0.00000 0.00093 0.00094 1.95271 A27 2.00154 0.00118 0.00000 0.00244 0.00245 2.00399 A28 1.90908 -0.00019 0.00000 -0.00064 -0.00064 1.90845 A29 1.88240 0.00167 0.00000 0.00335 0.00334 1.88573 A30 1.78353 -0.00338 0.00000 -0.00686 -0.00686 1.77667 A31 1.69659 0.00928 0.00000 0.01471 0.01475 1.71135 A32 1.75726 -0.00443 0.00000 -0.00701 -0.00709 1.75017 A33 1.62193 0.00172 0.00000 0.00774 0.00779 1.62972 A34 2.05610 -0.00714 0.00000 -0.01327 -0.01323 2.04287 D1 0.00025 -0.00035 0.00000 -0.00078 -0.00078 -0.00053 D2 3.13881 0.00010 0.00000 0.00076 0.00076 3.13958 D3 -3.13922 -0.00039 0.00000 -0.00120 -0.00120 -3.14042 D4 -0.00066 0.00006 0.00000 0.00035 0.00035 -0.00032 D5 -0.00186 -0.00008 0.00000 -0.00013 -0.00013 -0.00199 D6 -3.14077 0.00000 0.00000 -0.00034 -0.00034 -3.14111 D7 3.13762 -0.00004 0.00000 0.00029 0.00029 3.13791 D8 -0.00129 0.00003 0.00000 0.00008 0.00008 -0.00121 D9 -0.00016 0.00060 0.00000 0.00141 0.00141 0.00125 D10 -3.12200 -0.00030 0.00000 -0.00015 -0.00015 -3.12215 D11 -3.13872 0.00015 0.00000 -0.00013 -0.00013 -3.13885 D12 0.02263 -0.00075 0.00000 -0.00170 -0.00170 0.02093 D13 0.00166 -0.00043 0.00000 -0.00113 -0.00113 0.00052 D14 3.11335 -0.00114 0.00000 -0.00190 -0.00191 3.11144 D15 3.12245 0.00049 0.00000 0.00048 0.00048 3.12292 D16 -0.04905 -0.00023 0.00000 -0.00029 -0.00030 -0.04935 D17 -0.61510 -0.00165 0.00000 -0.00405 -0.00406 -0.61916 D18 -2.75766 -0.00135 0.00000 -0.00235 -0.00237 -2.76002 D19 1.42650 -0.00083 0.00000 -0.00264 -0.00264 1.42386 D20 2.54703 -0.00257 0.00000 -0.00567 -0.00567 2.54136 D21 0.40447 -0.00228 0.00000 -0.00396 -0.00398 0.40050 D22 -1.69455 -0.00176 0.00000 -0.00425 -0.00425 -1.69880 D23 -0.00330 0.00000 0.00000 0.00024 0.00024 -0.00306 D24 3.13605 0.00007 0.00000 0.00071 0.00071 3.13676 D25 -3.11708 0.00068 0.00000 0.00095 0.00096 -3.11611 D26 0.02227 0.00075 0.00000 0.00143 0.00143 0.02371 D27 -1.89692 0.00028 0.00000 -0.00077 -0.00076 -1.89769 D28 2.25508 0.00013 0.00000 -0.00084 -0.00083 2.25426 D29 0.23496 0.00277 0.00000 0.00571 0.00571 0.24067 D30 1.21556 -0.00043 0.00000 -0.00152 -0.00152 1.21404 D31 -0.91562 -0.00057 0.00000 -0.00159 -0.00158 -0.91721 D32 -2.93574 0.00206 0.00000 0.00496 0.00495 -2.93079 D33 0.00340 0.00025 0.00000 0.00040 0.00040 0.00380 D34 -3.14088 0.00018 0.00000 0.00061 0.00061 -3.14027 D35 -3.13596 0.00018 0.00000 -0.00008 -0.00007 -3.13603 D36 0.00295 0.00011 0.00000 0.00014 0.00014 0.00309 D37 -0.79627 -0.00173 0.00000 -0.00312 -0.00313 -0.79939 D38 -2.44342 -0.00473 0.00000 -0.01300 -0.01297 -2.45639 D39 -2.96111 -0.00074 0.00000 -0.00196 -0.00198 -2.96309 D40 1.67492 -0.00374 0.00000 -0.01184 -0.01182 1.66310 D41 1.32430 -0.00042 0.00000 -0.00085 -0.00087 1.32343 D42 -0.32286 -0.00342 0.00000 -0.01074 -0.01072 -0.33357 D43 -0.84767 0.00147 0.00000 0.00152 0.00155 -0.84612 D44 1.30917 0.00260 0.00000 0.00622 0.00625 1.31542 D45 -2.96285 0.00148 0.00000 0.00367 0.00369 -2.95916 D46 1.06449 0.00160 0.00000 0.00246 0.00249 1.06697 D47 2.83009 -0.00192 0.00000 -0.00241 -0.00233 2.82776 Item Value Threshold Converged? Maximum Force 0.158600 0.000450 NO RMS Force 0.015964 0.000300 NO Maximum Displacement 0.200419 0.001800 NO RMS Displacement 0.029907 0.001200 NO Predicted change in Energy=-4.141209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898579 -0.344273 -0.002076 2 6 0 -2.136763 -0.926806 0.259753 3 6 0 -3.295248 -0.134571 0.381488 4 6 0 -3.192185 1.258473 0.234218 5 6 0 -1.937914 1.836532 -0.032090 6 6 0 -0.797226 1.044666 -0.147771 7 1 0 -4.628395 -1.815686 0.190195 8 1 0 -0.010785 -0.968166 -0.094943 9 1 0 -2.209541 -2.007919 0.370187 10 6 0 -4.579866 -0.825770 0.687247 11 6 0 -4.367169 2.196709 0.306707 12 1 0 -1.855882 2.916898 -0.151321 13 1 0 0.168452 1.503236 -0.352836 14 16 0 -6.041176 0.136882 0.210664 15 1 0 -4.601612 2.606327 -0.699892 16 1 0 -4.184268 3.036002 1.012385 17 1 0 -4.651984 -1.026159 1.779746 18 8 0 -5.560013 1.622712 0.839079 19 8 0 -7.153239 -0.227640 1.633413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393197 0.000000 3 C 2.436210 1.408737 0.000000 4 C 2.808070 2.426934 1.404594 0.000000 5 C 2.415994 2.785812 2.428714 1.406510 0.000000 6 C 1.400233 2.418085 2.812619 2.434637 1.393414 7 H 4.014169 2.646352 2.154071 3.393389 4.541673 8 H 1.089057 2.155761 3.421924 3.897124 3.403543 9 H 2.150562 1.089173 2.165252 3.413706 3.874972 10 C 3.776093 2.482279 1.490465 2.544594 3.819058 11 C 4.310806 3.838392 2.566997 1.505366 2.479071 12 H 3.402050 3.875814 3.415717 2.164422 1.090017 13 H 2.162147 3.405053 3.901136 3.420296 2.156558 14 S 5.169437 4.047009 2.764596 3.061907 4.447977 15 H 4.785964 4.413550 3.223119 2.162350 2.851988 16 H 4.821944 4.523558 3.352749 2.179307 2.752410 17 H 4.210452 2.940507 2.142612 3.120771 4.340959 18 O 5.128893 4.307470 2.902860 2.470857 3.731523 19 O 6.466003 5.247933 4.057102 4.456032 5.851010 6 7 8 9 10 6 C 0.000000 7 H 4.793088 0.000000 8 H 2.161660 4.703395 0.000000 9 H 3.403114 2.433148 2.476279 0.000000 10 C 4.301644 1.108761 4.637736 2.667666 0.000000 11 C 3.778656 4.022577 5.399614 4.726339 3.053756 12 H 2.150818 5.495527 4.301312 4.964964 4.704343 13 H 1.088519 5.858316 2.491277 4.301839 5.390043 14 S 5.334000 2.410164 6.138416 4.393979 1.813631 15 H 4.149334 4.510784 5.849672 5.306443 3.701880 16 H 4.096759 4.940862 5.888760 5.454640 3.895573 17 H 4.781505 1.774988 5.005851 2.986007 1.113064 18 O 4.898178 3.620986 6.195077 4.962560 2.641742 19 O 6.722371 3.313549 7.385814 5.404191 2.806286 11 12 13 14 15 11 C 0.000000 12 H 2.652362 0.000000 13 H 4.635489 2.477292 0.000000 14 S 2.656014 5.037481 6.383098 0.000000 15 H 1.111752 2.817165 4.908235 2.999936 0.000000 16 H 1.111687 2.605720 4.812418 3.534935 1.814025 17 H 3.554974 5.205276 5.846567 2.396777 4.398420 18 O 1.426804 4.046776 5.852372 1.683483 2.062635 19 O 3.924258 6.413687 7.781277 1.842220 4.470624 16 17 18 19 16 H 0.000000 17 H 4.160379 0.000000 18 O 1.979924 2.953961 0.000000 19 O 4.455539 2.629700 2.567710 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026912 -0.993905 -0.030623 2 6 0 -1.732972 -1.510352 -0.029679 3 6 0 -0.614560 -0.653794 -0.031463 4 6 0 -0.815272 0.736385 -0.032689 5 6 0 -2.125565 1.247657 -0.031472 6 6 0 -3.225454 0.392178 -0.032732 7 1 0 0.754215 -2.218826 0.531698 8 1 0 -3.883031 -1.667031 -0.028119 9 1 0 -1.584952 -2.589414 -0.026127 10 6 0 0.738338 -1.278737 -0.055950 11 6 0 0.303211 1.743283 0.003102 12 1 0 -2.284148 2.326070 -0.027844 13 1 0 -4.234990 0.799254 -0.033016 14 16 0 2.043774 -0.182926 0.563965 15 1 0 0.340693 2.249284 0.992318 16 1 0 0.198662 2.507309 -0.797636 17 1 0 1.005975 -1.562898 -1.098320 18 8 0 1.598143 1.209992 -0.269884 19 8 0 3.399645 -0.586645 -0.616036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3767425 0.6585810 0.5383707 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0774404452 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000878 -0.001503 0.002172 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.215859275607E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333202 -0.000000928 0.000016667 2 6 -0.000098217 -0.000059880 -0.000470935 3 6 -0.000727428 0.001676714 -0.000368985 4 6 0.000085396 -0.000119477 -0.000739952 5 6 0.000181622 -0.000093566 -0.000145138 6 6 -0.000407071 0.000121758 -0.000157581 7 1 -0.001012014 -0.001066812 0.001287409 8 1 0.000232604 -0.000146100 0.000134285 9 1 0.000055927 -0.000309942 0.000422767 10 6 -0.005271849 0.002277104 -0.006548604 11 6 -0.000643338 -0.004632719 -0.004800437 12 1 0.000094685 0.000190740 0.000260426 13 1 0.000247215 0.000103331 0.000090043 14 16 -0.080470841 -0.028010233 0.125076316 15 1 0.000667171 0.001003334 0.000716099 16 1 -0.000451959 0.000315204 0.001186526 17 1 0.000453108 -0.001736762 0.003658445 18 8 -0.002257211 0.004264131 -0.000124299 19 8 0.089655401 0.026224104 -0.119493053 ------------------------------------------------------------------- Cartesian Forces: Max 0.125076316 RMS 0.028433363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151594445 RMS 0.015158564 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.76D-02 DEPred=-4.14D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0336D-01 Trust test= 1.15D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.559 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.86300. Iteration 1 RMS(Cart)= 0.02370993 RMS(Int)= 0.03547296 Iteration 2 RMS(Cart)= 0.01875427 RMS(Int)= 0.01557355 Iteration 3 RMS(Cart)= 0.01466847 RMS(Int)= 0.00009705 Iteration 4 RMS(Cart)= 0.00002780 RMS(Int)= 0.00009524 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 -0.00011 -0.00023 0.00000 -0.00022 2.63254 R2 2.64606 0.00014 0.00073 0.00000 0.00075 2.64680 R3 2.05802 0.00026 0.00091 0.00000 0.00091 2.05893 R4 2.66213 0.00010 -0.00070 0.00000 -0.00070 2.66143 R5 2.05824 0.00035 0.00120 0.00000 0.00120 2.05943 R6 2.65430 -0.00020 -0.00052 0.00000 -0.00066 2.65363 R7 2.81657 0.00013 0.00006 0.00000 -0.00001 2.81656 R8 2.65792 0.00016 0.00040 0.00000 0.00039 2.65831 R9 2.84473 -0.00023 0.00036 0.00000 0.00028 2.84501 R10 2.63317 -0.00019 -0.00025 0.00000 -0.00025 2.63292 R11 2.05983 0.00017 0.00064 0.00000 0.00064 2.06047 R12 2.05700 0.00025 0.00090 0.00000 0.00090 2.05791 R13 2.09525 0.00042 0.00209 0.00000 0.00209 2.09735 R14 3.42727 -0.00636 -0.03297 0.00000 -0.03289 3.39438 R15 2.10339 0.00387 0.01225 0.00000 0.01225 2.11563 R16 2.10091 -0.00042 -0.00055 0.00000 -0.00055 2.10035 R17 2.10078 0.00092 0.00216 0.00000 0.00216 2.10295 R18 2.69627 -0.00062 -0.00117 0.00000 -0.00109 2.69518 R19 3.18132 -0.00044 -0.01328 0.00000 -0.01318 3.16814 R20 3.48129 -0.15159 -0.55547 0.00000 -0.55547 2.92582 A1 2.09282 0.00002 0.00020 0.00000 0.00020 2.09302 A2 2.09553 -0.00003 -0.00030 0.00000 -0.00030 2.09524 A3 2.09483 0.00000 0.00010 0.00000 0.00010 2.09493 A4 2.10826 -0.00003 -0.00078 0.00000 -0.00080 2.10745 A5 2.08687 0.00000 0.00020 0.00000 0.00021 2.08709 A6 2.08806 0.00003 0.00058 0.00000 0.00059 2.08864 A7 2.08099 -0.00002 0.00103 0.00000 0.00106 2.08205 A8 2.05523 -0.00107 -0.00337 0.00000 -0.00328 2.05196 A9 2.14681 0.00110 0.00240 0.00000 0.00226 2.14907 A10 2.08621 0.00007 -0.00011 0.00000 -0.00008 2.08613 A11 2.16014 0.00003 0.00017 0.00000 0.00003 2.16017 A12 2.03646 -0.00011 -0.00010 0.00000 0.00001 2.03646 A13 2.10852 -0.00006 -0.00057 0.00000 -0.00059 2.10792 A14 2.08883 0.00006 0.00058 0.00000 0.00060 2.08943 A15 2.08584 -0.00001 -0.00002 0.00000 0.00000 2.08584 A16 2.08957 0.00000 0.00022 0.00000 0.00022 2.08979 A17 2.09636 -0.00002 -0.00010 0.00000 -0.00010 2.09626 A18 2.09726 0.00001 -0.00012 0.00000 -0.00012 2.09714 A19 1.93885 0.00032 0.00450 0.00000 0.00447 1.94331 A20 1.97621 -0.00290 -0.01504 0.00000 -0.01490 1.96131 A21 1.91844 0.00188 0.00914 0.00000 0.00909 1.92754 A22 1.89740 0.00157 0.00340 0.00000 0.00341 1.90081 A23 1.85088 -0.00126 -0.00462 0.00000 -0.00465 1.84624 A24 1.87683 0.00049 0.00318 0.00000 0.00315 1.87998 A25 1.92904 -0.00063 0.00060 0.00000 0.00045 1.92949 A26 1.95271 0.00065 0.00175 0.00000 0.00182 1.95452 A27 2.00399 0.00092 0.00457 0.00000 0.00467 2.00866 A28 1.90845 -0.00024 -0.00119 0.00000 -0.00117 1.90728 A29 1.88573 0.00118 0.00622 0.00000 0.00614 1.89187 A30 1.77667 -0.00196 -0.01279 0.00000 -0.01281 1.76386 A31 1.71135 0.00530 0.02749 0.00000 0.02769 1.73903 A32 1.75017 0.00009 -0.01320 0.00000 -0.01361 1.73656 A33 1.62972 0.00364 0.01451 0.00000 0.01479 1.64451 A34 2.04287 -0.00412 -0.02466 0.00000 -0.02446 2.01841 D1 -0.00053 -0.00025 -0.00146 0.00000 -0.00146 -0.00199 D2 3.13958 0.00011 0.00142 0.00000 0.00144 3.14101 D3 -3.14042 -0.00031 -0.00224 0.00000 -0.00224 3.14052 D4 -0.00032 0.00006 0.00065 0.00000 0.00065 0.00034 D5 -0.00199 -0.00004 -0.00024 0.00000 -0.00025 -0.00223 D6 -3.14111 -0.00004 -0.00063 0.00000 -0.00063 3.14145 D7 3.13791 0.00001 0.00054 0.00000 0.00053 3.13844 D8 -0.00121 0.00002 0.00015 0.00000 0.00015 -0.00106 D9 0.00125 0.00042 0.00264 0.00000 0.00265 0.00390 D10 -3.12215 -0.00023 -0.00027 0.00000 -0.00024 -3.12239 D11 -3.13885 0.00005 -0.00025 0.00000 -0.00025 -3.13910 D12 0.02093 -0.00059 -0.00316 0.00000 -0.00314 0.01779 D13 0.00052 -0.00029 -0.00211 0.00000 -0.00213 -0.00160 D14 3.11144 -0.00078 -0.00356 0.00000 -0.00362 3.10782 D15 3.12292 0.00037 0.00089 0.00000 0.00087 3.12380 D16 -0.04935 -0.00013 -0.00056 0.00000 -0.00062 -0.04997 D17 -0.61916 -0.00083 -0.00756 0.00000 -0.00759 -0.62675 D18 -2.76002 -0.00101 -0.00441 0.00000 -0.00452 -2.76454 D19 1.42386 -0.00102 -0.00492 0.00000 -0.00492 1.41895 D20 2.54136 -0.00149 -0.01056 0.00000 -0.01058 2.53078 D21 0.40050 -0.00166 -0.00741 0.00000 -0.00751 0.39299 D22 -1.69880 -0.00168 -0.00792 0.00000 -0.00791 -1.70671 D23 -0.00306 0.00000 0.00045 0.00000 0.00045 -0.00261 D24 3.13676 0.00010 0.00133 0.00000 0.00132 3.13808 D25 -3.11611 0.00046 0.00179 0.00000 0.00184 -3.11427 D26 0.02371 0.00055 0.00267 0.00000 0.00271 0.02642 D27 -1.89769 0.00013 -0.00142 0.00000 -0.00139 -1.89908 D28 2.25426 0.00042 -0.00154 0.00000 -0.00148 2.25278 D29 0.24067 0.00187 0.01063 0.00000 0.01063 0.25130 D30 1.21404 -0.00035 -0.00283 0.00000 -0.00285 1.21118 D31 -0.91721 -0.00006 -0.00295 0.00000 -0.00294 -0.92015 D32 -2.93079 0.00140 0.00922 0.00000 0.00917 -2.92162 D33 0.00380 0.00017 0.00074 0.00000 0.00075 0.00454 D34 -3.14027 0.00016 0.00113 0.00000 0.00113 -3.13914 D35 -3.13603 0.00007 -0.00014 0.00000 -0.00012 -3.13615 D36 0.00309 0.00006 0.00026 0.00000 0.00027 0.00336 D37 -0.79939 0.00004 -0.00582 0.00000 -0.00587 -0.80526 D38 -2.45639 -0.00475 -0.02417 0.00000 -0.02401 -2.48040 D39 -2.96309 0.00048 -0.00368 0.00000 -0.00380 -2.96689 D40 1.66310 -0.00430 -0.02203 0.00000 -0.02194 1.64115 D41 1.32343 0.00091 -0.00162 0.00000 -0.00171 1.32171 D42 -0.33357 -0.00388 -0.01997 0.00000 -0.01985 -0.35343 D43 -0.84612 0.00143 0.00289 0.00000 0.00305 -0.84306 D44 1.31542 0.00217 0.01164 0.00000 0.01179 1.32721 D45 -2.95916 0.00146 0.00687 0.00000 0.00694 -2.95222 D46 1.06697 -0.00019 0.00463 0.00000 0.00476 1.07173 D47 2.82776 0.00093 -0.00434 0.00000 -0.00387 2.82389 Item Value Threshold Converged? Maximum Force 0.151594 0.000450 NO RMS Force 0.015159 0.000300 NO Maximum Displacement 0.373227 0.001800 NO RMS Displacement 0.055683 0.001200 NO Predicted change in Energy=-8.104702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913580 -0.347499 -0.005934 2 6 0 -2.149694 -0.929059 0.266979 3 6 0 -3.305866 -0.135418 0.396960 4 6 0 -3.204371 1.256747 0.243755 5 6 0 -1.952128 1.834124 -0.034409 6 6 0 -0.812851 1.041387 -0.156290 7 1 0 -4.645160 -1.817690 0.213475 8 1 0 -0.026278 -0.972261 -0.103185 9 1 0 -2.221813 -2.010336 0.382364 10 6 0 -4.586493 -0.828878 0.714092 11 6 0 -4.379386 2.194890 0.319967 12 1 0 -1.870367 2.914449 -0.157222 13 1 0 0.151951 1.499205 -0.369538 14 16 0 -6.023735 0.144042 0.251281 15 1 0 -4.619668 2.601820 -0.686023 16 1 0 -4.194672 3.037739 1.022732 17 1 0 -4.656153 -1.038634 1.811602 18 8 0 -5.567392 1.632423 0.873492 19 8 0 -6.955736 -0.195603 1.440053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393080 0.000000 3 C 2.435228 1.408366 0.000000 4 C 2.807788 2.427062 1.404243 0.000000 5 C 2.416376 2.786583 2.428535 1.406716 0.000000 6 C 1.400628 2.418463 2.811776 2.434293 1.393283 7 H 4.016752 2.649506 2.158105 3.395432 4.544185 8 H 1.089536 2.155872 3.421425 3.897322 3.404324 9 H 2.151111 1.089805 2.165803 3.414449 3.876377 10 C 3.773652 2.479503 1.490458 2.545842 3.819910 11 C 4.310657 3.838409 2.566848 1.505516 2.479378 12 H 3.402740 3.876922 3.416060 2.165254 1.090354 13 H 2.162840 3.405758 3.900771 3.420498 2.156764 14 S 5.140181 4.019948 2.736080 3.031004 4.417690 15 H 4.784986 4.413172 3.223569 2.162585 2.851268 16 H 4.825304 4.526431 3.354175 2.181613 2.755946 17 H 4.217577 2.946218 2.154132 3.136015 4.355714 18 O 5.133366 4.313897 2.909784 2.474181 3.732975 19 O 6.214627 5.001209 3.796473 4.196807 5.597313 6 7 8 9 10 6 C 0.000000 7 H 4.795586 0.000000 8 H 2.162474 4.706283 0.000000 9 H 3.404165 2.436852 2.476637 0.000000 10 C 4.300678 1.109869 4.635090 2.664131 0.000000 11 C 3.778566 4.022782 5.399949 4.726832 3.056371 12 H 2.150978 5.498185 4.302337 4.966707 4.706275 13 H 1.088997 5.861226 2.492158 4.303137 5.389534 14 S 5.303269 2.397977 6.110750 4.371857 1.796227 15 H 4.148183 4.510190 5.849187 5.306895 3.705551 16 H 4.100272 4.942978 5.892648 5.457591 3.898655 17 H 4.792709 1.777938 5.010644 2.985454 1.119544 18 O 4.900555 3.631723 6.200179 4.970291 2.654350 19 O 6.466335 3.078055 7.141580 5.178994 2.557610 11 12 13 14 15 11 C 0.000000 12 H 2.653422 0.000000 13 H 4.635990 2.477452 0.000000 14 S 2.629559 5.009241 6.353029 0.000000 15 H 1.111460 2.817095 4.907573 2.981714 0.000000 16 H 1.112831 2.609576 4.816496 3.509144 1.813971 17 H 3.571730 5.221469 5.857974 2.388222 4.415016 18 O 1.426226 4.046475 5.854379 1.676506 2.066398 19 O 3.688716 6.171279 7.527695 1.548277 4.219358 16 17 18 19 16 H 0.000000 17 H 4.177571 0.000000 18 O 1.970164 2.974046 0.000000 19 O 4.272251 2.477263 2.364353 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008559 -0.972072 -0.011476 2 6 0 -1.719518 -1.499814 -0.034583 3 6 0 -0.594642 -0.652453 -0.045936 4 6 0 -0.782490 0.739064 -0.028932 5 6 0 -2.088094 1.262104 -0.002868 6 6 0 -3.195039 0.416010 0.003123 7 1 0 0.771422 -2.235122 0.489269 8 1 0 -3.870726 -1.638179 -0.003900 9 1 0 -1.580821 -2.580704 -0.045306 10 6 0 0.750527 -1.292356 -0.096022 11 6 0 0.345673 1.735450 0.003392 12 1 0 -2.237460 2.342051 0.013713 13 1 0 -4.201365 0.831822 0.021061 14 16 0 2.047746 -0.205088 0.505230 15 1 0 0.400213 2.231026 0.996757 16 1 0 0.240073 2.510210 -0.788433 17 1 0 1.007477 -1.580598 -1.146866 18 8 0 1.632158 1.202564 -0.305002 19 8 0 3.175355 -0.579400 -0.487518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4228747 0.6873703 0.5552278 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2512418138 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001754 -0.002390 0.004409 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611307436419E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9982 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 0.000143913 0.000026986 -0.000118215 2 6 0.001204231 -0.000183079 -0.000415461 3 6 -0.000650979 -0.001472561 0.001177810 4 6 -0.000156370 0.000336486 -0.000892550 5 6 0.000084726 -0.000102211 -0.000067333 6 6 0.000089505 -0.000065936 -0.000220420 7 1 0.000021517 -0.000050814 0.002121426 8 1 -0.000058620 0.000160466 0.000113758 9 1 0.000000843 0.000237027 0.000321045 10 6 0.010034434 -0.001508874 -0.005921972 11 6 -0.001879214 0.000015447 0.000063969 12 1 -0.000024132 -0.000125299 0.000288676 13 1 -0.000138449 -0.000118579 0.000159611 14 16 -0.042333656 -0.019995392 0.051907953 15 1 0.000381049 0.000499252 0.000914274 16 1 0.001480452 0.000693527 -0.000186035 17 1 0.002053325 -0.000913824 -0.000542946 18 8 0.010558493 0.016788761 -0.002462604 19 8 0.019188934 0.005778619 -0.046240985 ------------------------------------------------------------------- Cartesian Forces: Max 0.051907953 RMS 0.011838120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048322585 RMS 0.005955403 Search for a local minimum. Step number 3 out of a maximum of 111 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 --- 0.00776 0.01186 0.01427 0.01630 0.02046 Eigenvalues --- 0.02067 0.02078 0.02086 0.02126 0.02130 Eigenvalues --- 0.02149 0.04419 0.05531 0.06593 0.06723 Eigenvalues --- 0.07315 0.09957 0.11078 0.11995 0.12356 Eigenvalues --- 0.14467 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18388 0.19976 0.22000 0.22118 0.22737 Eigenvalues --- 0.24091 0.24608 0.25230 0.31192 0.32399 Eigenvalues --- 0.32486 0.32630 0.32670 0.32798 0.34832 Eigenvalues --- 0.34948 0.34952 0.35014 0.36781 0.39893 Eigenvalues --- 0.40832 0.41180 0.44238 0.45116 0.45828 Eigenvalues --- 0.46529 RFO step: Lambda=-1.12016173D-02 EMin= 7.75857209D-03 Quartic linear search produced a step of 0.21347. Iteration 1 RMS(Cart)= 0.04546115 RMS(Int)= 0.00361930 Iteration 2 RMS(Cart)= 0.00391904 RMS(Int)= 0.00038080 Iteration 3 RMS(Cart)= 0.00002653 RMS(Int)= 0.00038011 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00014 -0.00005 -0.00037 -0.00040 2.63214 R2 2.64680 -0.00056 0.00016 -0.00165 -0.00147 2.64533 R3 2.05893 -0.00015 0.00019 -0.00067 -0.00047 2.05845 R4 2.66143 0.00119 -0.00015 0.00321 0.00306 2.66448 R5 2.05943 -0.00020 0.00026 -0.00089 -0.00064 2.05880 R6 2.65363 0.00078 -0.00014 0.00283 0.00248 2.65612 R7 2.81656 0.00001 0.00000 -0.00062 -0.00062 2.81594 R8 2.65831 0.00010 0.00008 0.00026 0.00033 2.65864 R9 2.84501 -0.00003 0.00006 0.00151 0.00136 2.84637 R10 2.63292 -0.00019 -0.00005 -0.00049 -0.00054 2.63238 R11 2.06047 -0.00016 0.00014 -0.00064 -0.00050 2.05997 R12 2.05791 -0.00020 0.00019 -0.00084 -0.00064 2.05726 R13 2.09735 -0.00091 0.00045 -0.00355 -0.00311 2.09424 R14 3.39438 0.01130 -0.00702 0.05807 0.05122 3.44559 R15 2.11563 -0.00049 0.00261 -0.00443 -0.00182 2.11382 R16 2.10035 -0.00073 -0.00012 -0.00234 -0.00246 2.09789 R17 2.10295 0.00065 0.00046 0.00172 0.00219 2.10513 R18 2.69518 -0.00001 -0.00023 0.00045 0.00018 2.69535 R19 3.16814 0.01776 -0.00281 0.05639 0.05377 3.22191 R20 2.92582 -0.04832 -0.11858 -0.07222 -0.19080 2.73502 A1 2.09302 -0.00007 0.00004 -0.00086 -0.00082 2.09220 A2 2.09524 0.00011 -0.00006 0.00105 0.00098 2.09622 A3 2.09493 -0.00005 0.00002 -0.00018 -0.00016 2.09477 A4 2.10745 0.00053 -0.00017 0.00285 0.00267 2.11012 A5 2.08709 -0.00019 0.00005 -0.00086 -0.00081 2.08628 A6 2.08864 -0.00034 0.00013 -0.00200 -0.00187 2.08678 A7 2.08205 -0.00083 0.00023 -0.00295 -0.00273 2.07932 A8 2.05196 -0.00060 -0.00070 -0.00137 -0.00202 2.04993 A9 2.14907 0.00143 0.00048 0.00433 0.00478 2.15385 A10 2.08613 -0.00018 -0.00002 -0.00137 -0.00129 2.08484 A11 2.16017 0.00149 0.00001 0.00850 0.00824 2.16841 A12 2.03646 -0.00132 0.00000 -0.00709 -0.00691 2.02955 A13 2.10792 0.00056 -0.00013 0.00296 0.00278 2.11070 A14 2.08943 -0.00034 0.00013 -0.00200 -0.00185 2.08758 A15 2.08584 -0.00022 0.00000 -0.00096 -0.00093 2.08490 A16 2.08979 -0.00002 0.00005 -0.00063 -0.00060 2.08919 A17 2.09626 -0.00004 -0.00002 -0.00003 -0.00004 2.09622 A18 2.09714 0.00006 -0.00003 0.00066 0.00064 2.09777 A19 1.94331 -0.00096 0.00095 -0.00596 -0.00534 1.93798 A20 1.96131 0.00277 -0.00318 0.01443 0.01157 1.97288 A21 1.92754 -0.00165 0.00194 -0.01339 -0.01154 1.91600 A22 1.90081 -0.00007 0.00073 0.00757 0.00836 1.90917 A23 1.84624 -0.00066 -0.00099 -0.01317 -0.01424 1.83199 A24 1.87998 0.00041 0.00067 0.00954 0.00997 1.88995 A25 1.92949 -0.00076 0.00010 -0.00512 -0.00519 1.92430 A26 1.95452 -0.00060 0.00039 -0.00829 -0.00783 1.94669 A27 2.00866 0.00102 0.00100 0.00669 0.00764 2.01631 A28 1.90728 -0.00025 -0.00025 -0.00609 -0.00640 1.90088 A29 1.89187 0.00008 0.00131 -0.00333 -0.00200 1.88987 A30 1.76386 0.00061 -0.00273 0.01723 0.01452 1.77837 A31 1.73903 -0.00412 0.00591 -0.01080 -0.00562 1.73341 A32 1.73656 0.01461 -0.00291 0.11892 0.11439 1.85094 A33 1.64451 0.01072 0.00316 0.12009 0.12070 1.76521 A34 2.01841 0.00278 -0.00522 0.02061 0.01580 2.03421 D1 -0.00199 -0.00008 -0.00031 0.00052 0.00018 -0.00181 D2 3.14101 0.00014 0.00031 0.00358 0.00391 -3.13826 D3 3.14052 -0.00016 -0.00048 -0.00200 -0.00251 3.13801 D4 0.00034 0.00005 0.00014 0.00106 0.00122 0.00156 D5 -0.00223 0.00001 -0.00005 -0.00020 -0.00029 -0.00252 D6 3.14145 -0.00008 -0.00013 -0.00276 -0.00289 3.13857 D7 3.13844 0.00009 0.00011 0.00232 0.00241 3.14085 D8 -0.00106 0.00000 0.00003 -0.00024 -0.00019 -0.00125 D9 0.00390 0.00010 0.00057 0.00037 0.00101 0.00491 D10 -3.12239 -0.00009 -0.00005 -0.00070 -0.00070 -3.12309 D11 -3.13910 -0.00011 -0.00005 -0.00269 -0.00272 3.14136 D12 0.01779 -0.00030 -0.00067 -0.00377 -0.00443 0.01336 D13 -0.00160 -0.00006 -0.00045 -0.00156 -0.00208 -0.00369 D14 3.10782 -0.00028 -0.00077 -0.00008 -0.00105 3.10677 D15 3.12380 0.00012 0.00019 -0.00048 -0.00034 3.12346 D16 -0.04997 -0.00010 -0.00013 0.00100 0.00070 -0.04927 D17 -0.62675 0.00077 -0.00162 0.00497 0.00320 -0.62355 D18 -2.76454 -0.00044 -0.00096 -0.01096 -0.01222 -2.77677 D19 1.41895 -0.00168 -0.00105 -0.02350 -0.02462 1.39432 D20 2.53078 0.00059 -0.00226 0.00392 0.00148 2.53226 D21 0.39299 -0.00062 -0.00160 -0.01201 -0.01394 0.37905 D22 -1.70671 -0.00186 -0.00169 -0.02455 -0.02634 -1.73305 D23 -0.00261 -0.00001 0.00010 0.00190 0.00202 -0.00059 D24 3.13808 0.00012 0.00028 0.00391 0.00418 -3.14093 D25 -3.11427 0.00015 0.00039 0.00024 0.00080 -3.11347 D26 0.02642 0.00028 0.00058 0.00226 0.00295 0.02937 D27 -1.89908 -0.00004 -0.00030 -0.00199 -0.00214 -1.90122 D28 2.25278 0.00125 -0.00032 0.01524 0.01499 2.26776 D29 0.25130 0.00021 0.00227 -0.00552 -0.00325 0.24805 D30 1.21118 -0.00024 -0.00061 -0.00046 -0.00105 1.21014 D31 -0.92015 0.00105 -0.00063 0.01677 0.01608 -0.90407 D32 -2.92162 0.00001 0.00196 -0.00399 -0.00216 -2.92378 D33 0.00454 0.00004 0.00016 -0.00100 -0.00082 0.00373 D34 -3.13914 0.00013 0.00024 0.00155 0.00178 -3.13736 D35 -3.13615 -0.00009 -0.00002 -0.00301 -0.00297 -3.13911 D36 0.00336 0.00000 0.00006 -0.00046 -0.00037 0.00299 D37 -0.80526 0.00578 -0.00125 0.03882 0.03805 -0.76722 D38 -2.48040 -0.00726 -0.00513 -0.10540 -0.11124 -2.59164 D39 -2.96689 0.00516 -0.00081 0.03104 0.03063 -2.93626 D40 1.64115 -0.00788 -0.00468 -0.11318 -0.11865 1.52250 D41 1.32171 0.00575 -0.00037 0.03768 0.03786 1.35958 D42 -0.35343 -0.00729 -0.00424 -0.10653 -0.11142 -0.46485 D43 -0.84306 0.00185 0.00065 0.02093 0.02197 -0.82109 D44 1.32721 0.00164 0.00252 0.01636 0.01905 1.34625 D45 -2.95222 0.00166 0.00148 0.01620 0.01779 -2.93443 D46 1.07173 -0.00622 0.00102 -0.04460 -0.04402 1.02772 D47 2.82389 0.01023 -0.00083 0.09789 0.09811 2.92200 Item Value Threshold Converged? Maximum Force 0.048323 0.000450 NO RMS Force 0.005955 0.000300 NO Maximum Displacement 0.289734 0.001800 NO RMS Displacement 0.043267 0.001200 NO Predicted change in Energy=-1.241604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911624 -0.346861 -0.018003 2 6 0 -2.144423 -0.927774 0.269797 3 6 0 -3.302594 -0.136115 0.411121 4 6 0 -3.203030 1.256832 0.251823 5 6 0 -1.952767 1.832110 -0.040132 6 6 0 -0.813890 1.040994 -0.172543 7 1 0 -4.628831 -1.823665 0.245063 8 1 0 -0.024518 -0.970522 -0.121128 9 1 0 -2.213589 -2.008151 0.392033 10 6 0 -4.576145 -0.834991 0.742971 11 6 0 -4.370470 2.204957 0.334809 12 1 0 -1.872503 2.912206 -0.163582 13 1 0 0.148291 1.499266 -0.394732 14 16 0 -6.056997 0.138431 0.313949 15 1 0 -4.611219 2.607162 -0.671532 16 1 0 -4.158508 3.055455 1.022336 17 1 0 -4.609735 -1.060879 1.837994 18 8 0 -5.563844 1.662746 0.897176 19 8 0 -7.066997 -0.219749 1.286732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392868 0.000000 3 C 2.438298 1.409984 0.000000 4 C 2.809836 2.427647 1.405557 0.000000 5 C 2.415033 2.783836 2.428903 1.406890 0.000000 6 C 1.399849 2.417029 2.814231 2.436115 1.392995 7 H 4.008463 2.641120 2.152743 3.394468 4.539531 8 H 1.089286 2.156072 3.424223 3.899119 3.402858 9 H 2.150146 1.089468 2.165829 3.414493 3.873293 10 C 3.774396 2.479067 1.490129 2.549979 3.822145 11 C 4.312757 3.843633 2.574258 1.506236 2.474851 12 H 3.400883 3.873914 3.415803 2.164054 1.090088 13 H 2.161835 3.404211 3.902880 3.421718 2.156610 14 S 5.178857 4.055487 2.769757 3.065911 4.454057 15 H 4.779158 4.412137 3.226485 2.158465 2.840201 16 H 4.816671 4.526474 3.360401 2.177539 2.736916 17 H 4.198877 2.924845 2.144708 3.141105 4.353874 18 O 5.149682 4.335532 2.930086 2.480865 3.734583 19 O 6.293418 5.076139 3.865801 4.263985 5.667984 6 7 8 9 10 6 C 0.000000 7 H 4.788991 0.000000 8 H 2.161469 4.696983 0.000000 9 H 3.402233 2.426732 2.476296 0.000000 10 C 4.302563 1.108226 4.634905 2.661040 0.000000 11 C 3.776437 4.037896 5.401745 4.733466 3.074115 12 H 2.149925 5.494799 4.300282 4.963363 4.708822 13 H 1.088656 5.854237 2.490898 4.301098 5.391049 14 S 5.342421 2.427802 6.148973 4.402919 1.823330 15 H 4.137823 4.524675 5.842995 5.308570 3.721621 16 H 4.083168 4.962980 5.882676 5.460778 3.922759 17 H 4.782109 1.766249 4.987037 2.954597 1.118583 18 O 4.908455 3.668046 6.217328 4.995484 2.690357 19 O 6.543722 3.098754 7.220958 5.249232 2.622698 11 12 13 14 15 11 C 0.000000 12 H 2.643565 0.000000 13 H 4.631353 2.476578 0.000000 14 S 2.667459 5.043001 6.392159 0.000000 15 H 1.110158 2.802076 4.894587 3.025901 0.000000 16 H 1.113987 2.579291 4.793571 3.551775 1.809725 17 H 3.603124 5.223424 5.846213 2.419840 4.444350 18 O 1.426320 4.038856 5.858689 1.704961 2.064039 19 O 3.749215 6.236612 7.605439 1.447308 4.225762 16 17 18 19 16 H 0.000000 17 H 4.220558 0.000000 18 O 1.982492 3.035391 0.000000 19 O 4.388186 2.655094 2.440289 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022856 -0.978336 0.005269 2 6 0 -1.733555 -1.503302 -0.041583 3 6 0 -0.606933 -0.655744 -0.062173 4 6 0 -0.797219 0.736471 -0.028737 5 6 0 -2.104133 1.255073 0.019930 6 6 0 -3.210335 0.408590 0.034699 7 1 0 0.755196 -2.245870 0.438236 8 1 0 -3.884152 -1.645094 0.017336 9 1 0 -1.594122 -2.583500 -0.067471 10 6 0 0.735222 -1.298796 -0.136931 11 6 0 0.321753 1.744422 -0.002564 12 1 0 -2.254689 2.334416 0.045311 13 1 0 -4.216461 0.823008 0.068490 14 16 0 2.080439 -0.211675 0.440209 15 1 0 0.379524 2.228711 0.994720 16 1 0 0.181556 2.531331 -0.778506 17 1 0 0.953650 -1.597291 -1.192591 18 8 0 1.614074 1.236706 -0.328938 19 8 0 3.248525 -0.575355 -0.333103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4397606 0.6771492 0.5451971 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4785978951 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001214 -0.000385 -0.001584 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700330430119E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9980 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 -0.000160974 -0.000473295 0.000130039 2 6 0.000217660 0.000083550 0.000015441 3 6 -0.002105517 0.000599030 -0.000059696 4 6 -0.000413611 -0.001235799 -0.000470422 5 6 0.000225776 0.000015887 0.000026858 6 6 0.000190010 0.000468721 -0.000158305 7 1 -0.001841288 0.001277988 0.000616075 8 1 -0.000075204 0.000018023 0.000016059 9 1 -0.000016429 0.000106625 0.000118630 10 6 0.003380995 0.002096547 0.002472271 11 6 -0.003278175 -0.003932608 0.000883951 12 1 0.000086686 0.000066383 0.000104187 13 1 -0.000073781 -0.000011669 0.000026403 14 16 0.010251171 -0.000094328 -0.012100596 15 1 -0.000445624 0.000284086 0.000199413 16 1 -0.000179100 -0.000538117 0.000106379 17 1 0.001180264 0.000008312 -0.002074501 18 8 0.007535137 0.008161729 0.000492252 19 8 -0.014477994 -0.006901063 0.009655563 ------------------------------------------------------------------- Cartesian Forces: Max 0.014477994 RMS 0.003731646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018301129 RMS 0.002171844 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.90D-03 DEPred=-1.24D-02 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 8.4853D-01 1.0768D+00 Trust test= 7.17D-01 RLast= 3.59D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.01180 0.01423 0.01629 0.02019 Eigenvalues --- 0.02060 0.02069 0.02084 0.02126 0.02129 Eigenvalues --- 0.02149 0.04308 0.05451 0.06109 0.06635 Eigenvalues --- 0.07299 0.10091 0.11286 0.12099 0.12391 Eigenvalues --- 0.14980 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19587 0.20815 0.22000 0.22621 0.23856 Eigenvalues --- 0.24364 0.24711 0.31040 0.31842 0.32398 Eigenvalues --- 0.32485 0.32628 0.32782 0.33990 0.34832 Eigenvalues --- 0.34948 0.34952 0.35014 0.37136 0.40013 Eigenvalues --- 0.41131 0.41547 0.44297 0.45126 0.45829 Eigenvalues --- 0.46536 RFO step: Lambda=-1.98534095D-03 EMin= 7.62725364D-03 Quartic linear search produced a step of -0.07182. Iteration 1 RMS(Cart)= 0.02926239 RMS(Int)= 0.00093414 Iteration 2 RMS(Cart)= 0.00097120 RMS(Int)= 0.00009090 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00009090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 -0.00021 0.00003 -0.00032 -0.00029 2.63185 R2 2.64533 0.00025 0.00011 0.00083 0.00095 2.64628 R3 2.05845 -0.00007 0.00003 -0.00025 -0.00021 2.05824 R4 2.66448 0.00007 -0.00022 0.00018 -0.00005 2.66443 R5 2.05880 -0.00009 0.00005 -0.00031 -0.00027 2.05853 R6 2.65612 -0.00233 -0.00018 -0.00402 -0.00417 2.65195 R7 2.81594 -0.00236 0.00004 -0.00776 -0.00774 2.80820 R8 2.65864 0.00038 -0.00002 0.00069 0.00067 2.65930 R9 2.84637 -0.00117 -0.00010 -0.00055 -0.00057 2.84581 R10 2.63238 -0.00013 0.00004 0.00004 0.00010 2.63247 R11 2.05997 0.00006 0.00004 0.00010 0.00013 2.06010 R12 2.05726 -0.00008 0.00005 -0.00028 -0.00023 2.05703 R13 2.09424 -0.00133 0.00022 -0.00413 -0.00391 2.09034 R14 3.44559 0.00010 -0.00368 0.00340 -0.00036 3.44523 R15 2.11382 -0.00207 0.00013 -0.00585 -0.00572 2.10810 R16 2.09789 0.00002 0.00018 -0.00031 -0.00014 2.09776 R17 2.10513 -0.00038 -0.00016 -0.00072 -0.00087 2.10426 R18 2.69535 -0.00501 -0.00001 -0.00992 -0.00991 2.68545 R19 3.22191 0.00639 -0.00386 0.02147 0.01759 3.23950 R20 2.73502 0.01830 0.01370 0.03163 0.04533 2.78034 A1 2.09220 -0.00016 0.00006 -0.00018 -0.00012 2.09208 A2 2.09622 0.00005 -0.00007 -0.00001 -0.00009 2.09613 A3 2.09477 0.00011 0.00001 0.00018 0.00019 2.09496 A4 2.11012 0.00016 -0.00019 -0.00028 -0.00051 2.10961 A5 2.08628 -0.00003 0.00006 0.00047 0.00054 2.08682 A6 2.08678 -0.00013 0.00013 -0.00020 -0.00005 2.08672 A7 2.07932 0.00002 0.00020 0.00080 0.00104 2.08036 A8 2.04993 -0.00031 0.00015 0.00324 0.00351 2.05345 A9 2.15385 0.00029 -0.00034 -0.00417 -0.00473 2.14912 A10 2.08484 0.00041 0.00009 0.00038 0.00044 2.08528 A11 2.16841 -0.00060 -0.00059 -0.00157 -0.00232 2.16610 A12 2.02955 0.00020 0.00050 0.00170 0.00222 2.03177 A13 2.11070 -0.00006 -0.00020 -0.00020 -0.00040 2.11030 A14 2.08758 0.00009 0.00013 0.00040 0.00053 2.08811 A15 2.08490 -0.00003 0.00007 -0.00021 -0.00014 2.08476 A16 2.08919 -0.00036 0.00004 -0.00050 -0.00044 2.08874 A17 2.09622 0.00020 0.00000 0.00032 0.00031 2.09654 A18 2.09777 0.00016 -0.00005 0.00017 0.00012 2.09789 A19 1.93798 0.00034 0.00038 0.00815 0.00859 1.94656 A20 1.97288 0.00127 -0.00083 -0.00462 -0.00586 1.96702 A21 1.91600 -0.00042 0.00083 -0.00138 -0.00046 1.91554 A22 1.90917 -0.00225 -0.00060 -0.01583 -0.01628 1.89289 A23 1.83199 -0.00002 0.00102 -0.00329 -0.00225 1.82975 A24 1.88995 0.00099 -0.00072 0.01737 0.01678 1.90673 A25 1.92430 0.00046 0.00037 0.00421 0.00463 1.92893 A26 1.94669 -0.00062 0.00056 -0.00446 -0.00386 1.94284 A27 2.01631 0.00142 -0.00055 0.00626 0.00555 2.02186 A28 1.90088 0.00008 0.00046 -0.00131 -0.00086 1.90002 A29 1.88987 -0.00066 0.00014 -0.00294 -0.00277 1.88710 A30 1.77837 -0.00081 -0.00104 -0.00262 -0.00361 1.77476 A31 1.73341 -0.00263 0.00040 -0.01621 -0.01613 1.71728 A32 1.85094 0.00149 -0.00821 0.02814 0.02025 1.87119 A33 1.76521 0.00302 -0.00867 0.05442 0.04605 1.81125 A34 2.03421 -0.00036 -0.00113 -0.01348 -0.01483 2.01937 D1 -0.00181 0.00000 -0.00001 0.00331 0.00330 0.00149 D2 -3.13826 0.00001 -0.00028 0.00640 0.00613 -3.13213 D3 3.13801 0.00000 0.00018 -0.00038 -0.00020 3.13780 D4 0.00156 0.00001 -0.00009 0.00271 0.00262 0.00418 D5 -0.00252 0.00005 0.00002 0.00142 0.00144 -0.00108 D6 3.13857 -0.00003 0.00021 -0.00459 -0.00438 3.13418 D7 3.14085 0.00005 -0.00017 0.00511 0.00494 -3.13740 D8 -0.00125 -0.00003 0.00001 -0.00090 -0.00088 -0.00213 D9 0.00491 -0.00003 -0.00007 -0.00398 -0.00406 0.00085 D10 -3.12309 -0.00013 0.00005 0.00609 0.00615 -3.11694 D11 3.14136 -0.00005 0.00020 -0.00707 -0.00688 3.13448 D12 0.01336 -0.00014 0.00032 0.00300 0.00333 0.01669 D13 -0.00369 0.00003 0.00015 -0.00003 0.00012 -0.00357 D14 3.10677 0.00029 0.00008 0.02048 0.02052 3.12729 D15 3.12346 0.00012 0.00002 -0.01067 -0.01061 3.11285 D16 -0.04927 0.00039 -0.00005 0.00983 0.00979 -0.03948 D17 -0.62355 -0.00058 -0.00023 0.00216 0.00187 -0.62168 D18 -2.77677 0.00117 0.00088 0.02018 0.02106 -2.75571 D19 1.39432 -0.00066 0.00177 0.00206 0.00388 1.39820 D20 2.53226 -0.00068 -0.00011 0.01265 0.01247 2.54473 D21 0.37905 0.00107 0.00100 0.03067 0.03165 0.41070 D22 -1.73305 -0.00075 0.00189 0.01255 0.01447 -1.71858 D23 -0.00059 0.00002 -0.00015 0.00475 0.00461 0.00403 D24 -3.14093 0.00011 -0.00030 0.00884 0.00855 -3.13238 D25 -3.11347 -0.00021 -0.00006 -0.01410 -0.01417 -3.12764 D26 0.02937 -0.00011 -0.00021 -0.01001 -0.01024 0.01913 D27 -1.90122 -0.00024 0.00015 -0.02759 -0.02743 -1.92865 D28 2.26776 -0.00024 -0.00108 -0.02582 -0.02691 2.24086 D29 0.24805 0.00031 0.00023 -0.02340 -0.02315 0.22491 D30 1.21014 0.00002 0.00008 -0.00769 -0.00762 1.20252 D31 -0.90407 0.00002 -0.00115 -0.00593 -0.00710 -0.91117 D32 -2.92378 0.00057 0.00015 -0.00351 -0.00334 -2.92712 D33 0.00373 -0.00005 0.00006 -0.00546 -0.00541 -0.00169 D34 -3.13736 0.00003 -0.00013 0.00055 0.00042 -3.13694 D35 -3.13911 -0.00015 0.00021 -0.00955 -0.00934 3.13474 D36 0.00299 -0.00007 0.00003 -0.00353 -0.00351 -0.00052 D37 -0.76722 -0.00010 -0.00273 -0.04449 -0.04723 -0.81445 D38 -2.59164 -0.00279 0.00799 -0.10401 -0.09590 -2.68754 D39 -2.93626 0.00024 -0.00220 -0.03985 -0.04214 -2.97840 D40 1.52250 -0.00245 0.00852 -0.09937 -0.09081 1.43169 D41 1.35958 0.00090 -0.00272 -0.03700 -0.03979 1.31979 D42 -0.46485 -0.00179 0.00800 -0.09652 -0.08846 -0.55331 D43 -0.82109 -0.00066 -0.00158 0.00155 -0.00004 -0.82114 D44 1.34625 0.00044 -0.00137 0.00929 0.00790 1.35415 D45 -2.93443 -0.00010 -0.00128 0.00549 0.00423 -2.93020 D46 1.02772 -0.00026 0.00316 0.02659 0.02967 1.05738 D47 2.92200 0.00132 -0.00705 0.06480 0.05750 2.97950 Item Value Threshold Converged? Maximum Force 0.018301 0.000450 NO RMS Force 0.002172 0.000300 NO Maximum Displacement 0.171506 0.001800 NO RMS Displacement 0.029533 0.001200 NO Predicted change in Energy=-1.051655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910795 -0.348735 -0.026588 2 6 0 -2.141812 -0.927332 0.272531 3 6 0 -3.299134 -0.134208 0.412309 4 6 0 -3.200784 1.255685 0.245207 5 6 0 -1.951556 1.830549 -0.053614 6 6 0 -0.813680 1.038626 -0.190256 7 1 0 -4.635604 -1.818438 0.287406 8 1 0 -0.024103 -0.973026 -0.128265 9 1 0 -2.210071 -2.006100 0.407563 10 6 0 -4.568530 -0.822310 0.763659 11 6 0 -4.366093 2.203598 0.351786 12 1 0 -1.870489 2.910841 -0.175442 13 1 0 0.147687 1.495947 -0.417280 14 16 0 -6.043941 0.141334 0.296343 15 1 0 -4.616120 2.626343 -0.643736 16 1 0 -4.144742 3.039972 1.052799 17 1 0 -4.595283 -1.027405 1.859874 18 8 0 -5.554393 1.663733 0.913882 19 8 0 -7.133951 -0.267626 1.195975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392713 0.000000 3 C 2.437788 1.409956 0.000000 4 C 2.809285 2.426465 1.403352 0.000000 5 C 2.415200 2.783608 2.427615 1.407243 0.000000 6 C 1.400352 2.417250 2.813557 2.436187 1.393046 7 H 4.016568 2.648262 2.153691 3.392746 4.542633 8 H 1.089174 2.155786 3.423691 3.898452 3.403039 9 H 2.150224 1.089327 2.165655 3.412787 3.872905 10 C 3.771974 2.478144 1.486035 2.541179 3.814990 11 C 4.312384 3.841411 2.570487 1.505937 2.476591 12 H 3.401177 3.873741 3.414499 2.164757 1.090159 13 H 2.162377 3.404398 3.902076 3.421823 2.156625 14 S 5.166588 4.045889 2.761039 3.054167 4.441118 15 H 4.791804 4.426099 3.235788 2.161504 2.842786 16 H 4.806956 4.512211 3.346745 2.174153 2.738051 17 H 4.194614 2.923900 2.138516 3.124784 4.338044 18 O 5.147573 4.332512 2.927518 2.480545 3.734208 19 O 6.342626 5.119513 3.916345 4.323684 5.728964 6 7 8 9 10 6 C 0.000000 7 H 4.795631 0.000000 8 H 2.161947 4.706745 0.000000 9 H 3.402595 2.435748 2.476451 0.000000 10 C 4.297900 1.106158 4.633580 2.662799 0.000000 11 C 3.777647 4.031570 5.401321 4.730022 3.060514 12 H 2.149943 5.497834 4.300673 4.963016 4.700825 13 H 1.088535 5.861877 2.491760 4.301595 5.386245 14 S 5.328934 2.413337 6.136817 4.395726 1.823137 15 H 4.145485 4.541309 5.857284 5.324832 3.725082 16 H 4.080019 4.942765 5.871859 5.442622 3.896206 17 H 4.772006 1.760686 4.985112 2.959103 1.115556 18 O 4.907570 3.655429 6.214714 4.990845 2.678601 19 O 6.601042 3.077702 7.266439 5.280955 2.660067 11 12 13 14 15 11 C 0.000000 12 H 2.646923 0.000000 13 H 4.633189 2.476579 0.000000 14 S 2.659169 5.030949 6.378125 0.000000 15 H 1.110086 2.799773 4.901319 3.016238 0.000000 16 H 1.113524 2.587949 4.792713 3.547010 1.808733 17 H 3.572988 5.203537 5.835109 2.430882 4.429263 18 O 1.421078 4.038942 5.857803 1.714267 2.057462 19 O 3.805344 6.299800 7.663878 1.471295 4.254300 16 17 18 19 16 H 0.000000 17 H 4.171081 0.000000 18 O 1.974955 3.009488 0.000000 19 O 4.460502 2.731824 2.510922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021045 -0.988584 0.015059 2 6 0 -1.730205 -1.507186 -0.051535 3 6 0 -0.607942 -0.653933 -0.072999 4 6 0 -0.802986 0.734980 -0.025278 5 6 0 -2.111552 1.248705 0.038548 6 6 0 -3.214208 0.397662 0.059767 7 1 0 0.778646 -2.239657 0.375600 8 1 0 -3.879175 -1.659226 0.027389 9 1 0 -1.585962 -2.586044 -0.095052 10 6 0 0.734535 -1.282574 -0.177242 11 6 0 0.313983 1.745041 -0.024188 12 1 0 -2.266466 2.327425 0.067004 13 1 0 -4.221559 0.807683 0.104891 14 16 0 2.067740 -0.200324 0.435236 15 1 0 0.384527 2.246110 0.963862 16 1 0 0.160769 2.518828 -0.810137 17 1 0 0.941352 -1.556078 -1.238792 18 8 0 1.601398 1.245330 -0.359321 19 8 0 3.303669 -0.597645 -0.257097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4421920 0.6738003 0.5428737 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0884027102 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000543 0.000354 -0.001356 Ang= 0.17 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) = -0.710227907727E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9979 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 -0.000238704 -0.000310283 0.000164111 2 6 0.000523088 -0.000177075 -0.000266938 3 6 -0.000222967 0.000478270 -0.000216756 4 6 0.000338005 0.000569107 0.000166887 5 6 0.000390056 0.000023150 -0.000256971 6 6 -0.000154109 0.000411566 0.000134084 7 1 -0.000942669 -0.000413593 0.000072537 8 1 -0.000019820 0.000009809 -0.000069083 9 1 -0.000037183 -0.000005661 -0.000035501 10 6 -0.001336025 0.000843115 0.003230048 11 6 -0.001198709 -0.002140899 -0.000834393 12 1 -0.000025470 -0.000005045 -0.000102672 13 1 -0.000045774 -0.000034549 -0.000108187 14 16 -0.004503993 -0.002810962 -0.000622917 15 1 0.000097100 0.000336862 -0.000269636 16 1 0.000184764 0.000241934 0.000337801 17 1 0.000494719 0.000041815 -0.000727734 18 8 0.000811882 0.001656509 0.003131868 19 8 0.005885809 0.001285929 -0.003726548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005885809 RMS 0.001424544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006996564 RMS 0.000874092 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -9.90D-04 DEPred=-1.05D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.4270D+00 6.4938D-01 Trust test= 9.41D-01 RLast= 2.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01170 0.01406 0.01630 0.01902 Eigenvalues --- 0.02058 0.02068 0.02086 0.02126 0.02128 Eigenvalues --- 0.02150 0.04035 0.05443 0.06342 0.06707 Eigenvalues --- 0.07401 0.10046 0.11775 0.12162 0.12440 Eigenvalues --- 0.15437 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19278 0.20582 0.22000 0.22618 0.23828 Eigenvalues --- 0.24411 0.24714 0.30669 0.31668 0.32401 Eigenvalues --- 0.32480 0.32637 0.32783 0.33783 0.34832 Eigenvalues --- 0.34948 0.34952 0.35014 0.39519 0.40538 Eigenvalues --- 0.41153 0.44183 0.45054 0.45827 0.46523 Eigenvalues --- 0.50499 RFO step: Lambda=-6.09125858D-04 EMin= 6.30711505D-03 Quartic linear search produced a step of -0.01724. Iteration 1 RMS(Cart)= 0.03417678 RMS(Int)= 0.00071986 Iteration 2 RMS(Cart)= 0.00094344 RMS(Int)= 0.00018096 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00018096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63185 -0.00020 0.00001 -0.00041 -0.00038 2.63147 R2 2.64628 0.00030 -0.00002 0.00132 0.00137 2.64765 R3 2.05824 -0.00002 0.00000 -0.00014 -0.00014 2.05810 R4 2.66443 0.00036 0.00000 0.00067 0.00063 2.66506 R5 2.05853 0.00000 0.00000 -0.00012 -0.00011 2.05842 R6 2.65195 -0.00012 0.00007 -0.00155 -0.00147 2.65048 R7 2.80820 0.00053 0.00013 -0.00191 -0.00182 2.80638 R8 2.65930 0.00020 -0.00001 0.00058 0.00054 2.65984 R9 2.84581 -0.00043 0.00001 -0.00002 0.00011 2.84591 R10 2.63247 -0.00026 0.00000 -0.00031 -0.00028 2.63220 R11 2.06010 0.00000 0.00000 0.00004 0.00004 2.06014 R12 2.05703 -0.00003 0.00000 -0.00020 -0.00020 2.05683 R13 2.09034 0.00040 0.00007 -0.00033 -0.00026 2.09008 R14 3.44523 -0.00099 0.00001 -0.00325 -0.00337 3.44186 R15 2.10810 -0.00073 0.00010 -0.00452 -0.00442 2.10368 R16 2.09776 0.00035 0.00000 0.00096 0.00096 2.09872 R17 2.10426 0.00043 0.00002 0.00106 0.00108 2.10533 R18 2.68545 -0.00067 0.00017 -0.00451 -0.00430 2.68115 R19 3.23950 0.00176 -0.00030 0.01235 0.01202 3.25151 R20 2.78034 -0.00700 -0.00078 -0.01286 -0.01364 2.76671 A1 2.09208 0.00008 0.00000 0.00053 0.00054 2.09262 A2 2.09613 -0.00003 0.00000 -0.00022 -0.00023 2.09590 A3 2.09496 -0.00005 0.00000 -0.00029 -0.00031 2.09466 A4 2.10961 -0.00005 0.00001 -0.00134 -0.00142 2.10819 A5 2.08682 0.00005 -0.00001 0.00100 0.00104 2.08786 A6 2.08672 -0.00001 0.00000 0.00036 0.00040 2.08713 A7 2.08036 -0.00015 -0.00002 0.00087 0.00094 2.08130 A8 2.05345 0.00003 -0.00006 0.00536 0.00567 2.05911 A9 2.14912 0.00012 0.00008 -0.00624 -0.00661 2.14251 A10 2.08528 0.00021 -0.00001 0.00083 0.00083 2.08611 A11 2.16610 -0.00047 0.00004 -0.00472 -0.00499 2.16111 A12 2.03177 0.00025 -0.00004 0.00397 0.00420 2.03597 A13 2.11030 -0.00012 0.00001 -0.00123 -0.00129 2.10901 A14 2.08811 0.00006 -0.00001 0.00068 0.00071 2.08882 A15 2.08476 0.00007 0.00000 0.00055 0.00059 2.08535 A16 2.08874 0.00002 0.00001 0.00036 0.00040 2.08914 A17 2.09654 -0.00002 -0.00001 -0.00022 -0.00024 2.09630 A18 2.09789 0.00000 0.00000 -0.00014 -0.00015 2.09774 A19 1.94656 0.00038 -0.00015 0.00883 0.00880 1.95536 A20 1.96702 -0.00051 0.00010 -0.01251 -0.01320 1.95382 A21 1.91554 0.00028 0.00001 0.00211 0.00235 1.91789 A22 1.89289 -0.00083 0.00028 -0.01319 -0.01259 1.88030 A23 1.82975 -0.00018 0.00004 -0.00092 -0.00093 1.82882 A24 1.90673 0.00089 -0.00029 0.01676 0.01668 1.92340 A25 1.92893 0.00017 -0.00008 0.00201 0.00196 1.93089 A26 1.94284 -0.00061 0.00007 -0.00367 -0.00346 1.93938 A27 2.02186 0.00057 -0.00010 0.00240 0.00191 2.02377 A28 1.90002 0.00001 0.00001 -0.00111 -0.00112 1.89890 A29 1.88710 -0.00004 0.00005 -0.00014 0.00006 1.88716 A30 1.77476 -0.00014 0.00006 0.00021 0.00036 1.77512 A31 1.71728 -0.00039 0.00028 -0.02280 -0.02351 1.69377 A32 1.87119 -0.00220 -0.00035 -0.00290 -0.00287 1.86832 A33 1.81125 -0.00037 -0.00079 0.01705 0.01640 1.82766 A34 2.01937 -0.00131 0.00026 -0.01995 -0.02012 1.99925 D1 0.00149 -0.00002 -0.00006 0.00139 0.00132 0.00281 D2 -3.13213 -0.00012 -0.00011 -0.00185 -0.00196 -3.13409 D3 3.13780 0.00008 0.00000 0.00406 0.00405 -3.14133 D4 0.00418 -0.00002 -0.00005 0.00082 0.00078 0.00495 D5 -0.00108 0.00004 -0.00002 0.00192 0.00189 0.00081 D6 3.13418 0.00010 0.00008 0.00286 0.00294 3.13712 D7 -3.13740 -0.00006 -0.00009 -0.00075 -0.00084 -3.13824 D8 -0.00213 0.00000 0.00002 0.00019 0.00021 -0.00192 D9 0.00085 -0.00004 0.00007 -0.00413 -0.00404 -0.00318 D10 -3.11694 -0.00024 -0.00011 -0.00369 -0.00381 -3.12075 D11 3.13448 0.00007 0.00012 -0.00089 -0.00076 3.13372 D12 0.01669 -0.00014 -0.00006 -0.00046 -0.00054 0.01616 D13 -0.00357 0.00008 0.00000 0.00354 0.00353 -0.00004 D14 3.12729 0.00013 -0.00035 0.01188 0.01145 3.13875 D15 3.11285 0.00029 0.00018 0.00326 0.00348 3.11632 D16 -0.03948 0.00034 -0.00017 0.01160 0.01140 -0.02807 D17 -0.62168 -0.00016 -0.00003 0.02485 0.02468 -0.59700 D18 -2.75571 0.00101 -0.00036 0.04466 0.04419 -2.71152 D19 1.39820 0.00001 -0.00007 0.03022 0.03022 1.42843 D20 2.54473 -0.00037 -0.00021 0.02519 0.02480 2.56952 D21 0.41070 0.00081 -0.00055 0.04499 0.04430 0.45500 D22 -1.71858 -0.00019 -0.00025 0.03055 0.03034 -1.68824 D23 0.00403 -0.00006 -0.00008 -0.00030 -0.00037 0.00365 D24 -3.13238 -0.00008 -0.00015 -0.00112 -0.00127 -3.13365 D25 -3.12764 -0.00011 0.00024 -0.00795 -0.00769 -3.13533 D26 0.01913 -0.00013 0.00018 -0.00878 -0.00858 0.01055 D27 -1.92865 -0.00039 0.00047 -0.03261 -0.03203 -1.96068 D28 2.24086 -0.00011 0.00046 -0.03010 -0.02962 2.21123 D29 0.22491 0.00014 0.00040 -0.02931 -0.02885 0.19606 D30 1.20252 -0.00033 0.00013 -0.02452 -0.02434 1.17818 D31 -0.91117 -0.00005 0.00012 -0.02201 -0.02192 -0.93309 D32 -2.92712 0.00020 0.00006 -0.02122 -0.02115 -2.94827 D33 -0.00169 0.00000 0.00009 -0.00247 -0.00236 -0.00405 D34 -3.13694 -0.00006 -0.00001 -0.00341 -0.00342 -3.14036 D35 3.13474 0.00002 0.00016 -0.00164 -0.00147 3.13327 D36 -0.00052 -0.00004 0.00006 -0.00259 -0.00252 -0.00305 D37 -0.81445 -0.00160 0.00081 -0.06999 -0.06905 -0.88350 D38 -2.68754 -0.00050 0.00165 -0.07916 -0.07736 -2.76490 D39 -2.97840 -0.00113 0.00073 -0.06313 -0.06244 -3.04084 D40 1.43169 -0.00004 0.00157 -0.07231 -0.07075 1.36094 D41 1.31979 -0.00094 0.00069 -0.06377 -0.06318 1.25661 D42 -0.55331 0.00015 0.00153 -0.07295 -0.07149 -0.62480 D43 -0.82114 -0.00085 0.00000 -0.00806 -0.00791 -0.82904 D44 1.35415 -0.00024 -0.00014 -0.00375 -0.00384 1.35031 D45 -2.93020 -0.00030 -0.00007 -0.00496 -0.00491 -2.93511 D46 1.05738 0.00157 -0.00051 0.05153 0.05083 1.10821 D47 2.97950 -0.00097 -0.00099 0.04549 0.04416 3.02366 Item Value Threshold Converged? Maximum Force 0.006997 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.224724 0.001800 NO RMS Displacement 0.034401 0.001200 NO Predicted change in Energy=-3.129659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912551 -0.350813 -0.036551 2 6 0 -2.139713 -0.927801 0.280073 3 6 0 -3.295329 -0.132586 0.425335 4 6 0 -3.198266 1.255712 0.250919 5 6 0 -1.952558 1.829675 -0.065167 6 6 0 -0.817155 1.036092 -0.210957 7 1 0 -4.640231 -1.819589 0.345443 8 1 0 -0.027434 -0.975851 -0.146244 9 1 0 -2.207395 -2.005714 0.421590 10 6 0 -4.565658 -0.809723 0.790291 11 6 0 -4.364449 2.200103 0.378037 12 1 0 -1.872726 2.909272 -0.193961 13 1 0 0.141145 1.491152 -0.454389 14 16 0 -6.022899 0.141928 0.253507 15 1 0 -4.616538 2.645528 -0.607592 16 1 0 -4.139319 3.021534 1.096210 17 1 0 -4.601548 -0.980297 1.889777 18 8 0 -5.550383 1.651430 0.930773 19 8 0 -7.150386 -0.298603 1.077056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392513 0.000000 3 C 2.436922 1.410289 0.000000 4 C 2.808568 2.426749 1.402573 0.000000 5 C 2.415980 2.785299 2.427775 1.407527 0.000000 6 C 1.401079 2.418087 2.812831 2.435416 1.392899 7 H 4.024775 2.655588 2.158964 3.397892 4.550748 8 H 1.089100 2.155406 3.423001 3.897664 3.403476 9 H 2.150630 1.089268 2.166154 3.412895 3.874542 10 C 3.773520 2.481829 1.485074 2.535094 3.811367 11 C 4.312151 3.839639 2.566455 1.505993 2.480094 12 H 3.402185 3.875450 3.414707 2.165464 1.090179 13 H 2.162798 3.404861 3.901255 3.421192 2.156312 14 S 5.142235 4.027923 2.746730 3.036293 4.417887 15 H 4.798298 4.437487 3.245065 2.163360 2.838420 16 H 4.802905 4.501305 3.333296 2.172147 2.747953 17 H 4.209001 2.941859 2.137619 3.107216 4.328383 18 O 5.143362 4.325334 2.919495 2.480170 3.737380 19 O 6.336673 5.112525 3.913281 4.326389 5.731636 6 7 8 9 10 6 C 0.000000 7 H 4.804206 0.000000 8 H 2.162351 4.715033 0.000000 9 H 3.403742 2.441133 2.476950 0.000000 10 C 4.296604 1.106020 4.636828 2.669783 0.000000 11 C 3.779567 4.029273 5.401042 4.726910 3.044584 12 H 2.150191 5.505648 4.301344 4.964674 4.695908 13 H 1.088429 5.870459 2.491882 4.302447 5.384909 14 S 5.302361 2.401619 6.111860 4.381631 1.821353 15 H 4.145228 4.565754 5.864052 5.338280 3.727657 16 H 4.085026 4.924534 5.867740 5.427767 3.867025 17 H 4.774991 1.758088 5.006787 2.989820 1.113217 18 O 4.907711 3.635789 6.210115 4.980917 2.654561 19 O 6.599257 3.024820 7.258896 5.270391 2.650339 11 12 13 14 15 11 C 0.000000 12 H 2.653071 0.000000 13 H 4.636369 2.476805 0.000000 14 S 2.646139 5.008229 6.349564 0.000000 15 H 1.110593 2.787320 4.898122 2.997892 0.000000 16 H 1.114093 2.610476 4.802998 3.542620 1.808883 17 H 3.529380 5.188177 5.839205 2.440698 4.402691 18 O 1.418802 4.046276 5.859850 1.720628 2.055933 19 O 3.807047 6.305524 7.662569 1.464078 4.233950 16 17 18 19 16 H 0.000000 17 H 4.105857 0.000000 18 O 1.973741 2.957358 0.000000 19 O 4.482209 2.760760 2.526666 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014027 -0.992852 0.030216 2 6 0 -1.724193 -1.508442 -0.067690 3 6 0 -0.604579 -0.651457 -0.098623 4 6 0 -0.801322 0.735715 -0.033375 5 6 0 -2.109230 1.247086 0.061541 6 6 0 -3.209047 0.393038 0.095786 7 1 0 0.803316 -2.242310 0.286269 8 1 0 -3.870474 -1.665234 0.053430 9 1 0 -1.578124 -2.586324 -0.125471 10 6 0 0.740428 -1.266912 -0.231345 11 6 0 0.317976 1.743052 -0.054875 12 1 0 -2.265517 2.325132 0.104904 13 1 0 -4.215969 0.799912 0.168167 14 16 0 2.049078 -0.195120 0.443951 15 1 0 0.397752 2.260369 0.924633 16 1 0 0.156829 2.505210 -0.851336 17 1 0 0.946935 -1.498808 -1.300379 18 8 0 1.600309 1.239266 -0.393726 19 8 0 3.307686 -0.610689 -0.177929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4427689 0.6762148 0.5452971 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2993312172 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000317 -0.000236 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) = -0.714790095207E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9979 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 -0.000199627 0.000055094 -0.000019425 2 6 0.000063866 -0.000007340 -0.000537044 3 6 0.000748186 -0.000362760 -0.000202225 4 6 0.000611001 0.001133303 0.000362974 5 6 0.000066763 -0.000080583 -0.000307458 6 6 -0.000251722 0.000007924 0.000155530 7 1 0.000290037 -0.001073082 0.000314191 8 1 0.000047589 0.000039623 0.000029509 9 1 -0.000060136 0.000038089 0.000038576 10 6 -0.001337286 -0.001027468 0.001179131 11 6 0.000013705 0.000067757 -0.001408854 12 1 -0.000094978 -0.000076572 -0.000065098 13 1 0.000018047 -0.000048000 -0.000039954 14 16 0.000011159 -0.000072108 -0.002343452 15 1 0.000395352 0.000317831 -0.000177898 16 1 0.000223944 0.000278703 0.000203318 17 1 -0.000105578 0.000413642 -0.000010208 18 8 -0.001480968 -0.000106683 0.002951605 19 8 0.001040644 0.000502631 -0.000123218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951605 RMS 0.000713879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436670 RMS 0.000426744 Search for a local minimum. Step number 6 out of a maximum of 111 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 4 5 6 DE= -4.56D-04 DEPred=-3.13D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.4270D+00 6.5457D-01 Trust test= 1.46D+00 RLast= 2.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.01166 0.01454 0.01627 0.01836 Eigenvalues --- 0.02056 0.02071 0.02087 0.02126 0.02129 Eigenvalues --- 0.02152 0.04281 0.05505 0.06590 0.06805 Eigenvalues --- 0.07549 0.09995 0.11677 0.12185 0.12441 Eigenvalues --- 0.14947 0.15999 0.16000 0.16000 0.16007 Eigenvalues --- 0.19784 0.21287 0.22000 0.22624 0.23816 Eigenvalues --- 0.24610 0.25168 0.30935 0.31911 0.32398 Eigenvalues --- 0.32515 0.32620 0.33012 0.33481 0.34835 Eigenvalues --- 0.34948 0.34952 0.35014 0.39827 0.41157 Eigenvalues --- 0.42723 0.45047 0.45758 0.45849 0.46560 Eigenvalues --- 0.49009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.80439547D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89780 -0.89780 Iteration 1 RMS(Cart)= 0.07323012 RMS(Int)= 0.00329450 Iteration 2 RMS(Cart)= 0.00427497 RMS(Int)= 0.00096071 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00096069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63147 -0.00015 -0.00034 -0.00054 -0.00074 2.63073 R2 2.64765 -0.00008 0.00123 0.00011 0.00170 2.64936 R3 2.05810 0.00001 -0.00013 0.00000 -0.00012 2.05798 R4 2.66506 -0.00011 0.00056 -0.00083 -0.00047 2.66459 R5 2.05842 -0.00003 -0.00010 -0.00026 -0.00036 2.05806 R6 2.65048 0.00108 -0.00132 0.00426 0.00284 2.65332 R7 2.80638 0.00116 -0.00163 0.00322 0.00126 2.80764 R8 2.65984 -0.00021 0.00048 -0.00084 -0.00050 2.65935 R9 2.84591 0.00019 0.00010 0.00371 0.00442 2.85034 R10 2.63220 -0.00021 -0.00025 -0.00051 -0.00055 2.63165 R11 2.06014 -0.00008 0.00003 -0.00039 -0.00035 2.05979 R12 2.05683 0.00000 -0.00018 -0.00004 -0.00022 2.05661 R13 2.09008 0.00083 -0.00023 0.00340 0.00317 2.09324 R14 3.44186 0.00041 -0.00303 0.00222 -0.00149 3.44037 R15 2.10368 -0.00007 -0.00397 -0.00181 -0.00578 2.09790 R16 2.09872 0.00020 0.00086 0.00087 0.00173 2.10045 R17 2.10533 0.00038 0.00097 0.00178 0.00275 2.10808 R18 2.68115 0.00144 -0.00386 0.00474 0.00119 2.68233 R19 3.25151 0.00088 0.01079 0.00912 0.01991 3.27142 R20 2.76671 -0.00102 -0.01224 0.00861 -0.00363 2.76308 A1 2.09262 0.00013 0.00049 0.00077 0.00134 2.09397 A2 2.09590 -0.00001 -0.00020 0.00022 -0.00003 2.09587 A3 2.09466 -0.00012 -0.00028 -0.00099 -0.00131 2.09335 A4 2.10819 -0.00002 -0.00128 -0.00144 -0.00321 2.10498 A5 2.08786 0.00008 0.00093 0.00164 0.00281 2.09067 A6 2.08713 -0.00006 0.00036 -0.00021 0.00040 2.08753 A7 2.08130 -0.00017 0.00084 0.00099 0.00234 2.08364 A8 2.05911 -0.00006 0.00509 0.00508 0.01218 2.07129 A9 2.14251 0.00022 -0.00593 -0.00595 -0.01441 2.12810 A10 2.08611 -0.00007 0.00074 -0.00070 0.00012 2.08622 A11 2.16111 0.00017 -0.00448 -0.00098 -0.00705 2.15406 A12 2.03597 -0.00010 0.00377 0.00167 0.00694 2.04290 A13 2.10901 -0.00003 -0.00116 -0.00083 -0.00234 2.10666 A14 2.08882 -0.00006 0.00063 -0.00039 0.00042 2.08924 A15 2.08535 0.00009 0.00053 0.00122 0.00193 2.08728 A16 2.08914 0.00015 0.00036 0.00122 0.00174 2.09087 A17 2.09630 -0.00013 -0.00021 -0.00120 -0.00149 2.09481 A18 2.09774 -0.00002 -0.00014 -0.00002 -0.00024 2.09750 A19 1.95536 -0.00005 0.00790 0.00866 0.01761 1.97297 A20 1.95382 -0.00111 -0.01185 -0.02476 -0.04054 1.91328 A21 1.91789 0.00055 0.00211 0.00095 0.00413 1.92202 A22 1.88030 0.00072 -0.01130 0.01202 0.00256 1.88286 A23 1.82882 -0.00022 -0.00084 0.00051 -0.00085 1.82796 A24 1.92340 0.00018 0.01497 0.00466 0.02022 1.94362 A25 1.93089 -0.00012 0.00176 -0.00100 0.00084 1.93174 A26 1.93938 -0.00023 -0.00311 -0.00310 -0.00539 1.93399 A27 2.02377 -0.00007 0.00172 -0.00193 -0.00212 2.02165 A28 1.89890 -0.00007 -0.00101 -0.00286 -0.00400 1.89490 A29 1.88716 0.00038 0.00005 0.00582 0.00663 1.89379 A30 1.77512 0.00014 0.00032 0.00335 0.00411 1.77923 A31 1.69377 0.00064 -0.02111 -0.01825 -0.04475 1.64902 A32 1.86832 -0.00097 -0.00258 0.00163 0.00074 1.86906 A33 1.82766 -0.00096 0.01473 0.00436 0.02013 1.84778 A34 1.99925 -0.00112 -0.01807 -0.02261 -0.04275 1.95650 D1 0.00281 -0.00005 0.00119 -0.00294 -0.00183 0.00098 D2 -3.13409 -0.00005 -0.00176 -0.00015 -0.00191 -3.13600 D3 -3.14133 -0.00002 0.00364 -0.00321 0.00037 -3.14096 D4 0.00495 -0.00002 0.00070 -0.00042 0.00029 0.00525 D5 0.00081 0.00002 0.00169 0.00168 0.00332 0.00413 D6 3.13712 0.00006 0.00264 0.00280 0.00547 -3.14059 D7 -3.13824 0.00000 -0.00076 0.00195 0.00112 -3.13712 D8 -0.00192 0.00003 0.00019 0.00306 0.00327 0.00135 D9 -0.00318 0.00000 -0.00362 -0.00008 -0.00352 -0.00671 D10 -3.12075 -0.00014 -0.00342 -0.00548 -0.00893 -3.12967 D11 3.13372 0.00001 -0.00068 -0.00287 -0.00344 3.13028 D12 0.01616 -0.00013 -0.00048 -0.00826 -0.00884 0.00731 D13 -0.00004 0.00007 0.00317 0.00431 0.00733 0.00729 D14 3.13875 0.00001 0.01028 0.00210 0.01184 -3.13260 D15 3.11632 0.00021 0.00312 0.01014 0.01331 3.12963 D16 -0.02807 0.00016 0.01024 0.00793 0.01782 -0.01026 D17 -0.59700 0.00037 0.02216 0.06203 0.08346 -0.51354 D18 -2.71152 0.00027 0.03968 0.05801 0.09679 -2.61473 D19 1.42843 0.00041 0.02713 0.06846 0.09584 1.52426 D20 2.56952 0.00023 0.02226 0.05632 0.07765 2.64718 D21 0.45500 0.00013 0.03978 0.05230 0.09099 0.54599 D22 -1.68824 0.00027 0.02724 0.06275 0.09003 -1.59821 D23 0.00365 -0.00009 -0.00033 -0.00562 -0.00592 -0.00227 D24 -3.13365 -0.00008 -0.00114 -0.00461 -0.00579 -3.13944 D25 -3.13533 -0.00004 -0.00690 -0.00356 -0.01012 3.13773 D26 0.01055 -0.00004 -0.00770 -0.00255 -0.00999 0.00056 D27 -1.96068 -0.00030 -0.02876 -0.04128 -0.06942 -2.03010 D28 2.21123 0.00003 -0.02660 -0.03491 -0.06134 2.14989 D29 0.19606 0.00006 -0.02590 -0.03572 -0.06137 0.13468 D30 1.17818 -0.00035 -0.02185 -0.04344 -0.06503 1.11316 D31 -0.93309 -0.00002 -0.01968 -0.03706 -0.05695 -0.99004 D32 -2.94827 0.00001 -0.01899 -0.03787 -0.05698 -3.00525 D33 -0.00405 0.00004 -0.00212 0.00260 0.00056 -0.00349 D34 -3.14036 0.00001 -0.00307 0.00149 -0.00159 3.14124 D35 3.13327 0.00004 -0.00132 0.00159 0.00043 3.13369 D36 -0.00305 0.00000 -0.00227 0.00048 -0.00172 -0.00477 D37 -0.88350 -0.00099 -0.06199 -0.07861 -0.13989 -1.02339 D38 -2.76490 0.00003 -0.06946 -0.07704 -0.14560 -2.91050 D39 -3.04084 -0.00071 -0.05606 -0.08175 -0.13770 3.10464 D40 1.36094 0.00031 -0.06352 -0.08018 -0.14340 1.21753 D41 1.25661 -0.00092 -0.05672 -0.09127 -0.14866 1.10795 D42 -0.62480 0.00009 -0.06419 -0.08970 -0.15436 -0.77916 D43 -0.82904 -0.00023 -0.00710 0.00081 -0.00524 -0.83428 D44 1.35031 -0.00013 -0.00344 0.00283 -0.00023 1.35009 D45 -2.93511 0.00000 -0.00440 0.00335 -0.00030 -2.93541 D46 1.10821 0.00112 0.04564 0.05487 0.09953 1.20774 D47 3.02366 0.00009 0.03965 0.05167 0.08983 3.11349 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.474456 0.001800 NO RMS Displacement 0.074328 0.001200 NO Predicted change in Energy=-3.300639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918487 -0.355516 -0.062555 2 6 0 -2.136100 -0.931427 0.289226 3 6 0 -3.286597 -0.133209 0.454810 4 6 0 -3.194115 1.255504 0.269445 5 6 0 -1.958444 1.826982 -0.086818 6 6 0 -0.828510 1.030378 -0.254246 7 1 0 -4.637267 -1.835412 0.485598 8 1 0 -0.035371 -0.980148 -0.188793 9 1 0 -2.201333 -2.007692 0.442483 10 6 0 -4.560299 -0.790713 0.845695 11 6 0 -4.362449 2.195180 0.433997 12 1 0 -1.882995 2.904964 -0.229456 13 1 0 0.122771 1.481318 -0.530179 14 16 0 -5.965394 0.141888 0.159816 15 1 0 -4.606845 2.690320 -0.530659 16 1 0 -4.133887 2.983130 1.189867 17 1 0 -4.626937 -0.867472 1.951190 18 8 0 -5.549418 1.620267 0.958744 19 8 0 -7.171717 -0.346895 0.825985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392122 0.000000 3 C 2.434139 1.410040 0.000000 4 C 2.807862 2.429496 1.404078 0.000000 5 C 2.417726 2.789586 2.428930 1.407265 0.000000 6 C 1.401979 2.419470 2.810496 2.433315 1.392609 7 H 4.039788 2.666756 2.173190 3.418066 4.573499 8 H 1.089034 2.154981 3.420819 3.896894 3.404202 9 H 2.151845 1.089077 2.166019 3.415260 3.878644 10 C 3.778506 2.491224 1.485739 2.526960 3.806778 11 C 4.314335 3.840997 2.565012 1.508335 2.487179 12 H 3.404242 3.879560 3.415965 2.165331 1.089992 13 H 2.162603 3.405182 3.898807 3.419375 2.155808 14 S 5.076232 3.978975 2.708995 2.988670 4.353851 15 H 4.806269 4.460251 3.269024 2.166719 2.820705 16 H 4.801449 4.486208 3.312065 2.171414 2.774735 17 H 4.250867 2.995076 2.138880 3.064029 4.305162 18 O 5.137343 4.313946 2.906714 2.481056 3.745801 19 O 6.316048 5.097766 3.908656 4.324204 5.721640 6 7 8 9 10 6 C 0.000000 7 H 4.823563 0.000000 8 H 2.162307 4.729031 0.000000 9 H 3.405869 2.442400 2.479062 0.000000 10 C 4.295637 1.107696 4.645539 2.684836 0.000000 11 C 3.784067 4.040280 5.403164 4.725953 3.020629 12 H 2.150959 5.528878 4.302263 4.968604 4.688490 13 H 1.088311 5.889861 2.490054 4.303570 5.383893 14 S 5.229574 2.404115 6.045302 4.343818 1.820567 15 H 4.136137 4.638529 5.872614 5.367011 3.743542 16 H 4.101734 4.895685 5.865672 5.403855 3.813420 17 H 4.784750 1.756410 5.067021 3.075688 1.110158 18 O 4.909815 3.605219 6.203525 4.963697 2.608440 19 O 6.580278 2.958882 7.235898 5.254526 2.648937 11 12 13 14 15 11 C 0.000000 12 H 2.663016 0.000000 13 H 4.642890 2.477963 0.000000 14 S 2.619278 4.944907 6.271836 0.000000 15 H 1.111510 2.748847 4.881696 2.969329 0.000000 16 H 1.115547 2.662162 4.830438 3.533847 1.808214 17 H 3.428071 5.149341 5.850960 2.453426 4.337956 18 O 1.419429 4.062625 5.865997 1.731163 2.061983 19 O 3.808909 6.297549 7.641407 1.462158 4.200443 16 17 18 19 16 H 0.000000 17 H 3.955989 0.000000 18 O 1.978520 2.832803 0.000000 19 O 4.522155 2.830723 2.553274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996999 -0.996777 0.063021 2 6 0 -1.712908 -1.509286 -0.099611 3 6 0 -0.598066 -0.647865 -0.157002 4 6 0 -0.793143 0.738965 -0.056587 5 6 0 -2.095441 1.246107 0.108396 6 6 0 -3.190266 0.387677 0.170167 7 1 0 0.839877 -2.260965 0.073183 8 1 0 -3.851954 -1.669926 0.106831 9 1 0 -1.566839 -2.584917 -0.187765 10 6 0 0.751322 -1.239880 -0.346978 11 6 0 0.331147 1.742600 -0.117930 12 1 0 -2.250328 2.322342 0.184634 13 1 0 -4.193685 0.789127 0.298263 14 16 0 1.998804 -0.191332 0.464688 15 1 0 0.418261 2.293698 0.843400 16 1 0 0.159114 2.480889 -0.936330 17 1 0 0.966645 -1.360289 -1.429378 18 8 0 1.607538 1.221624 -0.455851 19 8 0 3.307983 -0.631360 -0.015238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254009 0.6828808 0.5522069 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6248631756 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000794 0.001012 0.000341 Ang= -0.15 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) = -0.718571810252E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9979 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 0.000342428 0.000852313 -0.000305221 2 6 -0.001180044 0.000433869 -0.000298549 3 6 0.001244982 -0.000675081 -0.000279719 4 6 -0.000052566 0.000731355 0.000429270 5 6 -0.000827917 -0.000117395 0.000095745 6 6 0.000050409 -0.000889181 0.000064916 7 1 0.001585816 -0.000131737 0.000901643 8 1 0.000110154 0.000007977 0.000054688 9 1 -0.000056578 0.000017294 -0.000001988 10 6 -0.000415854 -0.003447782 -0.001825216 11 6 0.001906852 0.002204099 -0.000837792 12 1 -0.000056554 -0.000053675 -0.000017286 13 1 0.000124546 0.000008537 0.000019191 14 16 0.000751969 0.000841859 0.000532024 15 1 0.000182032 -0.000152795 0.000429991 16 1 -0.000073373 -0.000287272 -0.000173856 17 1 -0.000905192 0.000787668 0.000700789 18 8 -0.002459077 -0.001166277 0.000166156 19 8 -0.000272035 0.001036223 0.000345215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447782 RMS 0.000912309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978899 RMS 0.000532118 Search for a local minimum. Step number 7 out of a maximum of 111 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 DE= -3.78D-04 DEPred=-3.30D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 1.4270D+00 1.4204D+00 Trust test= 1.15D+00 RLast= 4.73D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00257 0.01170 0.01462 0.01624 0.02017 Eigenvalues --- 0.02059 0.02078 0.02087 0.02127 0.02130 Eigenvalues --- 0.02153 0.04589 0.05611 0.06664 0.06731 Eigenvalues --- 0.07446 0.09644 0.11749 0.12073 0.12437 Eigenvalues --- 0.15025 0.15999 0.16000 0.16000 0.16005 Eigenvalues --- 0.19407 0.20808 0.22000 0.22622 0.23647 Eigenvalues --- 0.24600 0.25292 0.30820 0.32185 0.32457 Eigenvalues --- 0.32515 0.32619 0.33004 0.33392 0.34834 Eigenvalues --- 0.34948 0.34952 0.35016 0.39812 0.41174 Eigenvalues --- 0.42537 0.45094 0.45384 0.45831 0.46655 Eigenvalues --- 0.48866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.20190308D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16429 -0.76305 0.59876 Iteration 1 RMS(Cart)= 0.00850349 RMS(Int)= 0.00045969 Iteration 2 RMS(Cart)= 0.00007892 RMS(Int)= 0.00045389 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63073 0.00039 0.00011 0.00088 0.00091 2.63164 R2 2.64936 -0.00081 -0.00054 -0.00123 -0.00194 2.64742 R3 2.05798 0.00008 0.00006 0.00018 0.00024 2.05822 R4 2.66459 -0.00095 -0.00045 -0.00182 -0.00218 2.66241 R5 2.05806 -0.00001 0.00001 -0.00001 0.00000 2.05805 R6 2.65332 0.00108 0.00135 0.00016 0.00153 2.65486 R7 2.80764 0.00074 0.00129 -0.00013 0.00130 2.80894 R8 2.65935 -0.00067 -0.00040 -0.00102 -0.00136 2.65798 R9 2.85034 -0.00002 0.00066 -0.00124 -0.00087 2.84947 R10 2.63165 0.00026 0.00008 0.00066 0.00064 2.63229 R11 2.05979 -0.00005 -0.00008 0.00000 -0.00008 2.05971 R12 2.05661 0.00011 0.00008 0.00025 0.00034 2.05695 R13 2.09324 -0.00028 0.00068 -0.00243 -0.00175 2.09149 R14 3.44037 0.00118 0.00177 0.00064 0.00273 3.44310 R15 2.09790 0.00070 0.00170 0.00027 0.00196 2.09986 R16 2.10045 -0.00048 -0.00029 -0.00138 -0.00167 2.09878 R17 2.10808 -0.00034 -0.00019 -0.00123 -0.00142 2.10665 R18 2.68233 0.00186 0.00277 0.00058 0.00322 2.68555 R19 3.27142 -0.00055 -0.00393 0.00241 -0.00148 3.26994 R20 2.76308 0.00004 0.00757 -0.00783 -0.00026 2.76281 A1 2.09397 -0.00003 -0.00011 -0.00032 -0.00047 2.09350 A2 2.09587 0.00007 0.00013 0.00035 0.00050 2.09637 A3 2.09335 -0.00004 -0.00003 -0.00002 -0.00003 2.09331 A4 2.10498 0.00015 0.00032 0.00034 0.00089 2.10586 A5 2.09067 -0.00002 -0.00016 0.00010 -0.00017 2.09051 A6 2.08753 -0.00013 -0.00018 -0.00044 -0.00072 2.08680 A7 2.08364 -0.00007 -0.00018 0.00023 -0.00018 2.08345 A8 2.07129 -0.00019 -0.00139 0.00079 -0.00153 2.06976 A9 2.12810 0.00026 0.00159 -0.00097 0.00176 2.12986 A10 2.08622 -0.00026 -0.00048 -0.00042 -0.00093 2.08529 A11 2.15406 0.00091 0.00183 0.00164 0.00420 2.15826 A12 2.04290 -0.00065 -0.00138 -0.00121 -0.00328 2.03963 A13 2.10666 0.00017 0.00039 0.00041 0.00096 2.10763 A14 2.08924 -0.00013 -0.00035 -0.00019 -0.00063 2.08861 A15 2.08728 -0.00004 -0.00004 -0.00021 -0.00033 2.08695 A16 2.09087 0.00003 0.00005 -0.00022 -0.00025 2.09063 A17 2.09481 -0.00006 -0.00010 -0.00003 -0.00009 2.09471 A18 2.09750 0.00003 0.00005 0.00025 0.00034 2.09784 A19 1.97297 -0.00040 -0.00237 0.00094 -0.00178 1.97118 A20 1.91328 -0.00120 0.00124 -0.00866 -0.00556 1.90772 A21 1.92202 0.00058 -0.00073 0.00101 -0.00042 1.92160 A22 1.88286 0.00198 0.00796 0.01084 0.01798 1.90085 A23 1.82796 -0.00013 0.00042 0.00130 0.00197 1.82993 A24 1.94362 -0.00077 -0.00666 -0.00488 -0.01199 1.93163 A25 1.93174 -0.00015 -0.00104 0.00088 -0.00022 1.93151 A26 1.93399 0.00039 0.00119 0.00070 0.00152 1.93550 A27 2.02165 -0.00058 -0.00149 -0.00041 -0.00097 2.02068 A28 1.89490 -0.00003 0.00001 0.00085 0.00092 1.89582 A29 1.89379 0.00022 0.00105 -0.00177 -0.00111 1.89268 A30 1.77923 0.00020 0.00046 -0.00029 -0.00002 1.77921 A31 1.64902 0.00140 0.00673 -0.00206 0.00717 1.65619 A32 1.86906 0.00062 0.00184 0.00155 0.00249 1.87155 A33 1.84778 -0.00107 -0.00652 -0.00437 -0.01131 1.83648 A34 1.95650 -0.00029 0.00503 -0.00137 0.00457 1.96108 D1 0.00098 -0.00001 -0.00109 -0.00034 -0.00140 -0.00042 D2 -3.13600 0.00002 0.00086 -0.00102 -0.00015 -3.13615 D3 -3.14096 -0.00006 -0.00237 -0.00029 -0.00263 3.13960 D4 0.00525 -0.00003 -0.00042 -0.00097 -0.00138 0.00386 D5 0.00413 -0.00001 -0.00058 -0.00086 -0.00142 0.00271 D6 -3.14059 -0.00002 -0.00086 0.00036 -0.00052 -3.14111 D7 -3.13712 0.00003 0.00069 -0.00091 -0.00019 -3.13731 D8 0.00135 0.00003 0.00041 0.00031 0.00071 0.00206 D9 -0.00671 0.00002 0.00184 0.00198 0.00375 -0.00296 D10 -3.12967 0.00006 0.00082 -0.00032 0.00053 -3.12914 D11 3.13028 -0.00001 -0.00011 0.00266 0.00250 3.13279 D12 0.00731 0.00003 -0.00113 0.00036 -0.00071 0.00660 D13 0.00729 -0.00001 -0.00091 -0.00241 -0.00327 0.00402 D14 -3.13260 -0.00011 -0.00491 -0.00534 -0.01003 3.14056 D15 3.12963 -0.00005 0.00010 -0.00001 0.00002 3.12965 D16 -0.01026 -0.00015 -0.00390 -0.00294 -0.00674 -0.01700 D17 -0.51354 0.00080 -0.00107 0.02760 0.02688 -0.48666 D18 -2.61473 -0.00061 -0.01056 0.01926 0.00908 -2.60565 D19 1.52426 0.00078 -0.00235 0.03048 0.02796 1.55222 D20 2.64718 0.00084 -0.00209 0.02522 0.02359 2.67077 D21 0.54599 -0.00057 -0.01158 0.01688 0.00580 0.55178 D22 -1.59821 0.00081 -0.00337 0.02810 0.02468 -1.57353 D23 -0.00227 -0.00002 -0.00075 0.00125 0.00049 -0.00177 D24 -3.13944 -0.00003 -0.00019 -0.00101 -0.00118 -3.14062 D25 3.13773 0.00008 0.00294 0.00399 0.00681 -3.13865 D26 0.00056 0.00007 0.00350 0.00174 0.00513 0.00569 D27 -2.03010 0.00013 0.00778 -0.01095 -0.00347 -2.03357 D28 2.14989 0.00000 0.00766 -0.01307 -0.00549 2.14440 D29 0.13468 -0.00015 0.00719 -0.01293 -0.00592 0.12876 D30 1.11316 0.00003 0.00389 -0.01381 -0.01007 1.10309 D31 -0.99004 -0.00010 0.00377 -0.01593 -0.01208 -1.00212 D32 -3.00525 -0.00026 0.00330 -0.01579 -0.01251 -3.01776 D33 -0.00349 0.00003 0.00151 0.00040 0.00188 -0.00161 D34 3.14124 0.00004 0.00179 -0.00082 0.00097 -3.14098 D35 3.13369 0.00004 0.00095 0.00265 0.00354 3.13724 D36 -0.00477 0.00005 0.00123 0.00143 0.00264 -0.00213 D37 -1.02339 0.00022 0.01836 -0.01650 0.00145 -1.02195 D38 -2.91050 0.00075 0.02240 -0.01143 0.01049 -2.90002 D39 3.10464 0.00018 0.01476 -0.01921 -0.00444 3.10021 D40 1.21753 0.00072 0.01880 -0.01413 0.00461 1.22214 D41 1.10795 -0.00039 0.01341 -0.02442 -0.01065 1.09730 D42 -0.77916 0.00014 0.01745 -0.01934 -0.00160 -0.78077 D43 -0.83428 0.00072 0.00387 0.01167 0.01511 -0.81917 D44 1.35009 0.00027 0.00226 0.01108 0.01316 1.36325 D45 -2.93541 0.00041 0.00289 0.01122 0.01376 -2.92165 D46 1.20774 -0.00001 -0.01408 0.00449 -0.00908 1.19866 D47 3.11349 0.00091 -0.01168 0.00465 -0.00622 3.10727 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.037212 0.001800 NO RMS Displacement 0.008510 0.001200 NO Predicted change in Energy=-7.381851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919827 -0.355408 -0.067797 2 6 0 -2.137603 -0.932134 0.283997 3 6 0 -3.286557 -0.135285 0.456908 4 6 0 -3.194974 1.254702 0.274525 5 6 0 -1.960181 1.826138 -0.082010 6 6 0 -0.829932 1.030262 -0.253544 7 1 0 -4.621973 -1.847356 0.505290 8 1 0 -0.036739 -0.979621 -0.197359 9 1 0 -2.203167 -2.009020 0.432669 10 6 0 -4.558763 -0.796960 0.848239 11 6 0 -4.361351 2.197075 0.433236 12 1 0 -1.885407 2.904288 -0.223400 13 1 0 0.121234 1.482187 -0.528965 14 16 0 -5.961345 0.136222 0.154225 15 1 0 -4.596257 2.695914 -0.530852 16 1 0 -4.138835 2.980504 1.194476 17 1 0 -4.634793 -0.853836 1.955373 18 8 0 -5.555904 1.621343 0.944312 19 8 0 -7.171018 -0.337568 0.824831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392605 0.000000 3 C 2.434169 1.408887 0.000000 4 C 2.808190 2.429069 1.404889 0.000000 5 C 2.416957 2.788101 2.428350 1.406545 0.000000 6 C 1.400952 2.418668 2.810382 2.433650 1.392948 7 H 4.032396 2.656821 2.171835 3.422330 4.574343 8 H 1.089162 2.155826 3.420860 3.897348 3.403707 9 H 2.152176 1.089076 2.164534 3.414758 3.877161 10 C 3.778352 2.489710 1.486426 2.529503 3.807707 11 C 4.313964 3.841780 2.568199 1.507877 2.483685 12 H 3.403260 3.878040 3.415413 2.164262 1.089950 13 H 2.161768 3.404732 3.898871 3.419733 2.156469 14 S 5.070295 3.972308 2.705518 2.986349 4.349820 15 H 4.800117 4.457767 3.272105 2.165483 2.811915 16 H 4.804546 4.488056 3.313386 2.171539 2.776421 17 H 4.259415 3.005925 2.139966 3.056838 4.299620 18 O 5.140537 4.317528 2.910884 2.481337 3.744930 19 O 6.314625 5.097183 3.907086 4.318227 5.714613 6 7 8 9 10 6 C 0.000000 7 H 4.820383 0.000000 8 H 2.161468 4.719221 0.000000 9 H 3.404982 2.425290 2.479921 0.000000 10 C 4.296143 1.106771 4.644926 2.681533 0.000000 11 C 3.782068 4.053460 5.402899 4.727472 3.029099 12 H 2.151025 5.531538 4.301512 4.967092 4.689828 13 H 1.088489 5.886727 2.489060 4.303035 5.384568 14 S 5.224651 2.419038 6.039013 4.336300 1.822010 15 H 4.127529 4.659995 5.866002 5.365786 3.755458 16 H 4.104759 4.900677 5.869156 5.405786 3.816472 17 H 4.786032 1.757836 5.078600 3.092876 1.111198 18 O 4.911115 3.618956 6.207223 4.968115 2.617577 19 O 6.575957 2.979798 7.235678 5.256147 2.652445 11 12 13 14 15 11 C 0.000000 12 H 2.657372 0.000000 13 H 4.640093 2.478376 0.000000 14 S 2.623917 4.941464 6.267068 0.000000 15 H 1.110624 2.736175 4.871124 2.980741 0.000000 16 H 1.114793 2.663480 4.833569 3.534630 1.807480 17 H 3.420486 5.140980 5.852241 2.446240 4.333996 18 O 1.421134 4.059809 5.866839 1.730378 2.061973 19 O 3.804206 6.288569 7.636832 1.462018 4.203484 16 17 18 19 16 H 0.000000 17 H 3.940444 0.000000 18 O 1.979390 2.827932 0.000000 19 O 4.510030 2.824375 2.541692 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996758 -0.993911 0.067508 2 6 0 -1.712870 -1.507978 -0.095950 3 6 0 -0.597998 -0.649026 -0.160929 4 6 0 -0.790925 0.739084 -0.062728 5 6 0 -2.091977 1.247016 0.103520 6 6 0 -3.188210 0.390146 0.169477 7 1 0 0.826782 -2.274700 0.048960 8 1 0 -3.852552 -1.665967 0.114743 9 1 0 -1.567773 -2.584066 -0.180021 10 6 0 0.749725 -1.246099 -0.352267 11 6 0 0.331126 1.744841 -0.118821 12 1 0 -2.245312 2.323474 0.179137 13 1 0 -4.191180 0.793153 0.297713 14 16 0 1.994713 -0.197924 0.466913 15 1 0 0.409556 2.298544 0.840735 16 1 0 0.166089 2.479228 -0.941136 17 1 0 0.972805 -1.345842 -1.436264 18 8 0 1.612776 1.223438 -0.443066 19 8 0 3.306412 -0.623620 -0.018600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4228635 0.6837460 0.5525870 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6406524757 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000447 0.000163 0.000319 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.720116966517E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9979 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 0.000342096 0.000306465 -0.000111869 2 6 -0.000480862 0.000047140 -0.000165919 3 6 0.000409988 -0.000311464 -0.000354328 4 6 -0.000076351 0.000278831 0.000118072 5 6 -0.000378350 0.000102641 -0.000044982 6 6 0.000210313 -0.000381995 -0.000038144 7 1 0.000571616 0.000281719 0.000534668 8 1 -0.000000786 -0.000051033 0.000014396 9 1 0.000056453 -0.000065242 -0.000027658 10 6 -0.000212013 -0.001215631 -0.000536595 11 6 0.000779493 0.000910660 -0.000013982 12 1 0.000057085 0.000035867 0.000016791 13 1 0.000031703 0.000062364 0.000029973 14 16 0.000638270 0.000234853 -0.000174224 15 1 -0.000026137 -0.000002959 0.000128217 16 1 0.000000725 -0.000099824 0.000013154 17 1 -0.000455164 0.000272397 0.000433155 18 8 -0.001056503 -0.000883103 -0.000137851 19 8 -0.000411576 0.000478315 0.000317124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215631 RMS 0.000390328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738731 RMS 0.000226020 Search for a local minimum. Step number 8 out of a maximum of 111 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= -1.55D-04 DEPred=-7.38D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 2.3888D+00 2.1925D-01 Trust test= 2.09D+00 RLast= 7.31D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00173 0.01157 0.01375 0.01604 0.01708 Eigenvalues --- 0.02057 0.02073 0.02089 0.02127 0.02128 Eigenvalues --- 0.02152 0.04205 0.05661 0.05816 0.06847 Eigenvalues --- 0.07412 0.09613 0.11288 0.11875 0.12385 Eigenvalues --- 0.14503 0.16000 0.16000 0.16000 0.16047 Eigenvalues --- 0.19251 0.20676 0.22000 0.22614 0.23695 Eigenvalues --- 0.24422 0.24645 0.30770 0.31778 0.32414 Eigenvalues --- 0.32554 0.32667 0.32961 0.33551 0.34842 Eigenvalues --- 0.34950 0.34956 0.35013 0.39710 0.41160 Eigenvalues --- 0.41879 0.44582 0.45306 0.45830 0.46561 Eigenvalues --- 0.49193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.30505838D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98544 -0.52078 -0.76403 0.29938 Iteration 1 RMS(Cart)= 0.04259676 RMS(Int)= 0.00115003 Iteration 2 RMS(Cart)= 0.00142234 RMS(Int)= 0.00030002 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00030002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63164 0.00033 0.00067 0.00140 0.00212 2.63376 R2 2.64742 -0.00017 -0.00153 0.00001 -0.00139 2.64602 R3 2.05822 0.00003 0.00022 0.00007 0.00029 2.05851 R4 2.66241 -0.00009 -0.00256 0.00016 -0.00248 2.65993 R5 2.05805 0.00006 -0.00014 0.00037 0.00023 2.05829 R6 2.65486 0.00049 0.00327 -0.00038 0.00269 2.65755 R7 2.80894 0.00051 0.00241 -0.00021 0.00199 2.81093 R8 2.65798 -0.00004 -0.00173 0.00047 -0.00131 2.65667 R9 2.84947 0.00006 0.00117 -0.00002 0.00129 2.85077 R10 2.63229 0.00031 0.00046 0.00146 0.00199 2.63428 R11 2.05971 0.00004 -0.00025 0.00039 0.00013 2.05984 R12 2.05695 0.00005 0.00029 0.00017 0.00046 2.05741 R13 2.09149 -0.00047 -0.00017 -0.00425 -0.00442 2.08707 R14 3.44310 0.00038 0.00301 -0.00098 0.00184 3.44494 R15 2.09986 0.00045 0.00057 0.00135 0.00192 2.10178 R16 2.09878 -0.00011 -0.00113 -0.00050 -0.00163 2.09714 R17 2.10665 -0.00006 -0.00045 -0.00059 -0.00104 2.10561 R18 2.68555 0.00074 0.00501 0.00013 0.00534 2.69090 R19 3.26994 -0.00047 0.00419 -0.00014 0.00419 3.27413 R20 2.76281 0.00033 0.00214 -0.00223 -0.00010 2.76272 A1 2.09350 -0.00001 0.00000 -0.00028 -0.00027 2.09323 A2 2.09637 -0.00004 0.00055 -0.00068 -0.00014 2.09624 A3 2.09331 0.00005 -0.00055 0.00096 0.00040 2.09372 A4 2.10586 0.00007 -0.00019 0.00006 -0.00033 2.10553 A5 2.09051 -0.00010 0.00083 -0.00112 -0.00019 2.09031 A6 2.08680 0.00003 -0.00065 0.00106 0.00051 2.08731 A7 2.08345 -0.00006 0.00063 0.00038 0.00121 2.08467 A8 2.06976 0.00007 0.00246 0.00269 0.00593 2.07569 A9 2.12986 -0.00001 -0.00298 -0.00315 -0.00713 2.12273 A10 2.08529 -0.00007 -0.00111 -0.00014 -0.00120 2.08409 A11 2.15826 0.00019 0.00235 -0.00050 0.00120 2.15946 A12 2.03963 -0.00013 -0.00126 0.00065 -0.00002 2.03961 A13 2.10763 0.00005 0.00025 0.00012 0.00023 2.10786 A14 2.08861 0.00002 -0.00064 0.00091 0.00034 2.08895 A15 2.08695 -0.00008 0.00039 -0.00104 -0.00057 2.08637 A16 2.09063 0.00001 0.00045 -0.00013 0.00036 2.09099 A17 2.09471 0.00004 -0.00071 0.00083 0.00010 2.09481 A18 2.09784 -0.00005 0.00027 -0.00070 -0.00046 2.09738 A19 1.97118 -0.00016 0.00379 0.00026 0.00482 1.97601 A20 1.90772 -0.00035 -0.02037 -0.00596 -0.02753 1.88019 A21 1.92160 0.00028 0.00081 0.00401 0.00450 1.92609 A22 1.90085 0.00058 0.02268 0.00285 0.02620 1.92705 A23 1.82993 -0.00007 0.00183 0.00019 0.00187 1.83180 A24 1.93163 -0.00026 -0.00741 -0.00106 -0.00870 1.92293 A25 1.93151 0.00002 -0.00042 0.00056 0.00017 1.93168 A26 1.93550 0.00012 0.00003 0.00146 0.00171 1.93721 A27 2.02068 -0.00021 -0.00251 0.00099 -0.00205 2.01863 A28 1.89582 0.00000 -0.00062 0.00114 0.00049 1.89631 A29 1.89268 -0.00008 0.00197 -0.00485 -0.00275 1.88993 A30 1.77921 0.00016 0.00178 0.00067 0.00266 1.78187 A31 1.65619 0.00029 -0.00669 -0.00639 -0.01437 1.64182 A32 1.87155 0.00040 0.00366 0.00456 0.00837 1.87992 A33 1.83648 -0.00058 -0.00670 -0.00398 -0.01020 1.82627 A34 1.96108 0.00010 -0.00933 0.00483 -0.00516 1.95592 D1 -0.00042 0.00001 -0.00263 0.00093 -0.00171 -0.00213 D2 -3.13615 0.00003 -0.00045 0.00114 0.00072 -3.13543 D3 3.13960 -0.00002 -0.00364 0.00031 -0.00335 3.13624 D4 0.00386 0.00000 -0.00146 0.00052 -0.00092 0.00294 D5 0.00271 -0.00001 -0.00042 -0.00157 -0.00203 0.00068 D6 -3.14111 -0.00004 0.00115 -0.00291 -0.00176 3.14032 D7 -3.13731 0.00001 0.00059 -0.00095 -0.00039 -3.13770 D8 0.00206 -0.00001 0.00216 -0.00229 -0.00012 0.00194 D9 -0.00296 0.00001 0.00326 0.00188 0.00523 0.00227 D10 -3.12914 0.00010 -0.00248 0.00691 0.00449 -3.12465 D11 3.13279 -0.00001 0.00110 0.00167 0.00280 3.13558 D12 0.00660 0.00008 -0.00465 0.00669 0.00206 0.00866 D13 0.00402 -0.00002 -0.00088 -0.00402 -0.00499 -0.00097 D14 3.14056 0.00001 -0.00781 0.00007 -0.00795 3.13261 D15 3.12965 -0.00012 0.00516 -0.00917 -0.00410 3.12555 D16 -0.01700 -0.00009 -0.00178 -0.00508 -0.00706 -0.02406 D17 -0.48666 0.00035 0.05787 0.02116 0.07885 -0.40781 D18 -2.60565 -0.00003 0.04069 0.02159 0.06190 -2.54375 D19 1.55222 0.00034 0.06303 0.02421 0.08724 1.63946 D20 2.67077 0.00045 0.05191 0.02629 0.07801 2.74878 D21 0.55178 0.00006 0.03472 0.02672 0.06107 0.61285 D22 -1.57353 0.00044 0.05707 0.02933 0.08640 -1.48713 D23 -0.00177 0.00002 -0.00215 0.00342 0.00131 -0.00046 D24 -3.14062 0.00004 -0.00347 0.00477 0.00129 -3.13932 D25 -3.13865 -0.00001 0.00430 -0.00039 0.00407 -3.13458 D26 0.00569 0.00001 0.00299 0.00096 0.00405 0.00974 D27 -2.03357 -0.00002 -0.02608 -0.01692 -0.04287 -2.07644 D28 2.14440 -0.00011 -0.02504 -0.01969 -0.04473 2.09967 D29 0.12876 -0.00027 -0.02571 -0.02225 -0.04804 0.08072 D30 1.10309 0.00001 -0.03285 -0.01293 -0.04576 1.05733 D31 -1.00212 -0.00008 -0.03180 -0.01571 -0.04762 -1.04975 D32 -3.01776 -0.00025 -0.03248 -0.01826 -0.05093 -3.06870 D33 -0.00161 0.00000 0.00282 -0.00061 0.00222 0.00061 D34 -3.14098 0.00002 0.00124 0.00073 0.00196 -3.13902 D35 3.13724 -0.00002 0.00413 -0.00195 0.00225 3.13948 D36 -0.00213 0.00000 0.00256 -0.00061 0.00198 -0.00015 D37 -1.02195 -0.00014 -0.04291 -0.02140 -0.06433 -1.08628 D38 -2.90002 0.00029 -0.03416 -0.01578 -0.04990 -2.94991 D39 3.10021 -0.00009 -0.04966 -0.01972 -0.06914 3.03107 D40 1.22214 0.00035 -0.04091 -0.01409 -0.05471 1.16743 D41 1.09730 -0.00019 -0.06065 -0.02100 -0.08161 1.01569 D42 -0.78077 0.00025 -0.05190 -0.01537 -0.06718 -0.84794 D43 -0.81917 0.00030 0.01482 0.02083 0.03592 -0.78326 D44 1.36325 0.00011 0.01402 0.01832 0.03237 1.39562 D45 -2.92165 0.00015 0.01489 0.01804 0.03308 -2.88856 D46 1.19866 0.00007 0.02208 -0.00025 0.02155 1.22021 D47 3.10727 0.00048 0.02239 0.00177 0.02408 3.13135 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.220484 0.001800 NO RMS Displacement 0.042884 0.001200 NO Predicted change in Energy=-1.219673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924657 -0.358606 -0.090561 2 6 0 -2.138981 -0.935998 0.276195 3 6 0 -3.282855 -0.138887 0.469683 4 6 0 -3.194610 1.252738 0.287176 5 6 0 -1.964787 1.823667 -0.084298 6 6 0 -0.836414 1.026974 -0.272180 7 1 0 -4.600781 -1.862353 0.612306 8 1 0 -0.043637 -0.983171 -0.233158 9 1 0 -2.203163 -2.013435 0.422365 10 6 0 -4.553895 -0.792384 0.881996 11 6 0 -4.359958 2.195443 0.457543 12 1 0 -1.890743 2.902040 -0.224903 13 1 0 0.111720 1.479703 -0.557514 14 16 0 -5.925759 0.120516 0.102335 15 1 0 -4.575988 2.727120 -0.492309 16 1 0 -4.149775 2.951053 1.249004 17 1 0 -4.658788 -0.770569 1.989040 18 8 0 -5.568602 1.603885 0.923275 19 8 0 -7.171721 -0.346291 0.708155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393727 0.000000 3 C 2.433772 1.407576 0.000000 4 C 2.809235 2.430029 1.406313 0.000000 5 C 2.417483 2.788557 2.428131 1.405851 0.000000 6 C 1.400215 2.418813 2.809745 2.434119 1.394003 7 H 4.033505 2.651709 2.174305 3.433194 4.584808 8 H 1.089318 2.156881 3.420430 3.898547 3.404602 9 H 2.153167 1.089199 2.163771 3.416010 3.877741 10 C 3.782248 2.493878 1.487482 2.526656 3.805381 11 C 4.315655 3.843377 2.570874 1.508560 2.483678 12 H 3.403407 3.878564 3.415797 2.163906 1.090019 13 H 2.161366 3.405340 3.898475 3.420063 2.157342 14 S 5.027701 3.935242 2.680890 2.962308 4.315652 15 H 4.797429 4.466322 3.288103 2.165549 2.793040 16 H 4.811410 4.483171 3.302518 2.172954 2.796940 17 H 4.293971 3.051332 2.144914 3.022239 4.276264 18 O 5.142515 4.316482 2.909921 2.482693 3.748465 19 O 6.297928 5.085549 3.901687 4.307149 5.696390 6 7 8 9 10 6 C 0.000000 7 H 4.827109 0.000000 8 H 2.161180 4.717556 0.000000 9 H 3.405067 2.409870 2.480869 0.000000 10 C 4.296725 1.104429 4.649989 2.688525 0.000000 11 C 3.783276 4.067881 5.404747 4.729445 3.024051 12 H 2.151678 5.544787 4.301945 4.967741 4.686830 13 H 1.088732 5.894530 2.488994 4.303587 5.385400 14 S 5.182987 2.438731 5.994167 4.302776 1.822984 15 H 4.113802 4.720599 5.863073 5.379571 3.778374 16 H 4.122432 4.876235 5.876674 5.396181 3.783032 17 H 4.791119 1.758053 5.126693 3.166903 1.112215 18 O 4.914829 3.612227 6.209303 4.966094 2.602583 19 O 6.556144 2.986195 7.218121 5.248582 2.661246 11 12 13 14 15 11 C 0.000000 12 H 2.657449 0.000000 13 H 4.640962 2.478615 0.000000 14 S 2.623590 4.911752 6.223659 0.000000 15 H 1.109760 2.704190 4.851279 2.994974 0.000000 16 H 1.114242 2.697783 4.856822 3.532833 1.806647 17 H 3.351419 5.104084 5.857167 2.441086 4.289263 18 O 1.423962 4.065730 5.871475 1.732596 2.061751 19 O 3.798582 6.269847 7.614767 1.461968 4.198190 16 17 18 19 16 H 0.000000 17 H 3.828475 0.000000 18 O 1.983439 2.757109 0.000000 19 O 4.505236 2.852281 2.533664 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986883 -0.993200 0.090245 2 6 0 -1.705622 -1.506554 -0.102919 3 6 0 -0.594364 -0.647174 -0.191479 4 6 0 -0.784115 0.741859 -0.080582 5 6 0 -2.080939 1.247970 0.115675 6 6 0 -3.176175 0.389772 0.200520 7 1 0 0.827938 -2.289261 -0.100877 8 1 0 -3.841385 -1.665926 0.152532 9 1 0 -1.562218 -2.582414 -0.194104 10 6 0 0.753044 -1.234524 -0.419758 11 6 0 0.337222 1.748616 -0.149856 12 1 0 -2.233487 2.323953 0.200116 13 1 0 -4.176557 0.792460 0.350241 14 16 0 1.964326 -0.210946 0.479326 15 1 0 0.404354 2.326063 0.795457 16 1 0 0.182515 2.461133 -0.992424 17 1 0 0.991337 -1.245506 -1.506091 18 8 0 1.625794 1.217268 -0.441264 19 8 0 3.299867 -0.620511 0.048122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4080977 0.6882714 0.5569362 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8277447754 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001763 0.000806 0.000626 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721261839399E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9979 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 -0.000018057 0.000062202 0.000068967 2 6 0.000042093 0.000037133 -0.000045745 3 6 0.000060219 -0.000225887 0.000326953 4 6 0.000110579 0.000286608 -0.000138595 5 6 -0.000000728 -0.000049460 -0.000078737 6 6 -0.000037930 -0.000048131 0.000003447 7 1 -0.000223378 0.000256056 -0.000008348 8 1 -0.000125624 -0.000040679 -0.000034798 9 1 0.000074513 -0.000009310 -0.000071168 10 6 0.000443957 0.000384663 -0.000136247 11 6 -0.000127796 -0.000377285 0.000898737 12 1 0.000082667 0.000002253 0.000016156 13 1 -0.000096009 0.000054603 0.000032503 14 16 -0.000331738 -0.000154283 0.000685312 15 1 -0.000215760 0.000135214 -0.000104326 16 1 0.000039721 -0.000194671 0.000074546 17 1 0.000060212 -0.000114915 0.000007181 18 8 0.000502181 0.000005415 -0.001445171 19 8 -0.000239124 -0.000009526 -0.000050669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445171 RMS 0.000294354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664050 RMS 0.000174059 Search for a local minimum. Step number 9 out of a maximum of 111 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 7 8 9 DE= -1.14D-04 DEPred=-1.22D-04 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 2.3888D+00 8.5160D-01 Trust test= 9.39D-01 RLast= 2.84D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.01054 0.01267 0.01564 0.01650 Eigenvalues --- 0.02057 0.02073 0.02090 0.02127 0.02128 Eigenvalues --- 0.02154 0.04201 0.05740 0.05987 0.06987 Eigenvalues --- 0.07485 0.09377 0.11088 0.11818 0.12358 Eigenvalues --- 0.14206 0.16000 0.16000 0.16001 0.16043 Eigenvalues --- 0.19571 0.21376 0.22000 0.22610 0.23798 Eigenvalues --- 0.24465 0.24647 0.30592 0.31654 0.32457 Eigenvalues --- 0.32551 0.32711 0.32965 0.33633 0.34842 Eigenvalues --- 0.34953 0.34959 0.35021 0.39888 0.41169 Eigenvalues --- 0.42494 0.44727 0.45317 0.45830 0.46570 Eigenvalues --- 0.49349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.25906949D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16922 -0.44870 0.03941 0.24656 -0.00649 Iteration 1 RMS(Cart)= 0.00771881 RMS(Int)= 0.00031936 Iteration 2 RMS(Cart)= 0.00007580 RMS(Int)= 0.00031330 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63376 -0.00013 0.00028 -0.00055 -0.00032 2.63344 R2 2.64602 -0.00002 -0.00009 -0.00030 -0.00052 2.64550 R3 2.05851 -0.00007 0.00001 -0.00022 -0.00021 2.05830 R4 2.65993 -0.00002 0.00031 -0.00047 -0.00009 2.65984 R5 2.05829 0.00000 0.00013 -0.00012 0.00000 2.05829 R6 2.65755 0.00009 -0.00067 0.00070 0.00017 2.65771 R7 2.81093 -0.00002 -0.00034 0.00019 0.00006 2.81099 R8 2.65667 -0.00005 0.00028 -0.00050 -0.00017 2.65650 R9 2.85077 -0.00011 -0.00060 -0.00021 -0.00101 2.84976 R10 2.63428 -0.00014 0.00029 -0.00062 -0.00041 2.63388 R11 2.05984 0.00001 0.00013 -0.00012 0.00001 2.05985 R12 2.05741 -0.00007 0.00004 -0.00022 -0.00019 2.05722 R13 2.08707 -0.00024 -0.00102 0.00022 -0.00081 2.08626 R14 3.44494 0.00006 -0.00012 0.00087 0.00101 3.44595 R15 2.10178 0.00000 0.00114 -0.00037 0.00076 2.10254 R16 2.09714 0.00020 -0.00022 0.00070 0.00049 2.09763 R17 2.10561 -0.00007 -0.00043 -0.00006 -0.00049 2.10513 R18 2.69090 -0.00062 -0.00031 -0.00049 -0.00100 2.68990 R19 3.27413 -0.00045 -0.00358 0.00029 -0.00339 3.27074 R20 2.76272 0.00019 0.00084 -0.00055 0.00029 2.76301 A1 2.09323 0.00006 -0.00023 0.00030 0.00004 2.09327 A2 2.09624 -0.00012 -0.00016 -0.00055 -0.00069 2.09554 A3 2.09372 0.00007 0.00039 0.00025 0.00065 2.09437 A4 2.10553 -0.00004 0.00046 -0.00036 0.00028 2.10582 A5 2.09031 -0.00007 -0.00065 -0.00009 -0.00083 2.08948 A6 2.08731 0.00011 0.00020 0.00046 0.00056 2.08787 A7 2.08467 -0.00004 -0.00030 0.00005 -0.00046 2.08421 A8 2.07569 0.00020 -0.00146 0.00107 -0.00114 2.07455 A9 2.12273 -0.00016 0.00172 -0.00106 0.00163 2.12436 A10 2.08409 0.00004 0.00003 0.00004 0.00004 2.08413 A11 2.15946 -0.00023 0.00069 -0.00050 0.00076 2.16022 A12 2.03961 0.00019 -0.00073 0.00044 -0.00082 2.03879 A13 2.10786 -0.00006 0.00032 -0.00032 0.00014 2.10799 A14 2.08895 0.00011 0.00014 0.00041 0.00048 2.08943 A15 2.08637 -0.00005 -0.00046 -0.00009 -0.00061 2.08576 A16 2.09099 0.00004 -0.00028 0.00028 -0.00005 2.09093 A17 2.09481 0.00007 0.00040 0.00026 0.00069 2.09550 A18 2.09738 -0.00011 -0.00012 -0.00054 -0.00063 2.09675 A19 1.97601 0.00015 -0.00286 0.00171 -0.00174 1.97427 A20 1.88019 0.00041 0.00654 -0.00132 0.00655 1.88674 A21 1.92609 -0.00025 -0.00010 -0.00040 -0.00061 1.92548 A22 1.92705 -0.00042 -0.00129 -0.00066 -0.00264 1.92441 A23 1.83180 0.00002 -0.00004 -0.00050 -0.00031 1.83149 A24 1.92293 0.00007 -0.00287 0.00124 -0.00160 1.92133 A25 1.93168 0.00009 -0.00010 0.00023 0.00011 1.93179 A26 1.93721 -0.00007 0.00114 -0.00136 -0.00044 1.93677 A27 2.01863 0.00015 0.00045 0.00199 0.00293 2.02156 A28 1.89631 0.00006 0.00078 0.00013 0.00094 1.89725 A29 1.88993 -0.00030 -0.00175 -0.00103 -0.00294 1.88699 A30 1.78187 0.00006 -0.00053 -0.00006 -0.00074 1.78113 A31 1.64182 -0.00032 0.00616 -0.00082 0.00696 1.64878 A32 1.87992 0.00045 0.00053 0.00126 0.00143 1.88135 A33 1.82627 0.00021 -0.00329 0.00029 -0.00342 1.82285 A34 1.95592 0.00066 0.00798 0.00321 0.01176 1.96768 D1 -0.00213 0.00002 0.00055 -0.00055 0.00003 -0.00211 D2 -3.13543 0.00001 0.00061 -0.00183 -0.00123 -3.13666 D3 3.13624 0.00003 0.00011 0.00112 0.00126 3.13750 D4 0.00294 0.00002 0.00017 -0.00015 0.00001 0.00295 D5 0.00068 -0.00003 -0.00073 -0.00107 -0.00178 -0.00109 D6 3.14032 -0.00002 -0.00145 0.00076 -0.00070 3.13962 D7 -3.13770 -0.00004 -0.00029 -0.00274 -0.00300 -3.14070 D8 0.00194 -0.00003 -0.00100 -0.00091 -0.00193 0.00001 D9 0.00227 0.00003 0.00066 0.00215 0.00273 0.00500 D10 -3.12465 0.00007 0.00273 -0.00289 -0.00018 -3.12483 D11 3.13558 0.00004 0.00060 0.00342 0.00397 3.13956 D12 0.00866 0.00008 0.00267 -0.00162 0.00107 0.00973 D13 -0.00097 -0.00007 -0.00167 -0.00212 -0.00370 -0.00467 D14 3.13261 -0.00007 -0.00131 -0.00493 -0.00603 3.12658 D15 3.12555 -0.00010 -0.00387 0.00309 -0.00074 3.12481 D16 -0.02406 -0.00010 -0.00351 0.00028 -0.00306 -0.02712 D17 -0.40781 0.00000 -0.01404 0.01184 -0.00196 -0.40978 D18 -2.54375 0.00014 -0.01501 0.01250 -0.00213 -2.54588 D19 1.63946 -0.00005 -0.01586 0.01203 -0.00387 1.63559 D20 2.74878 0.00003 -0.01187 0.00667 -0.00492 2.74386 D21 0.61285 0.00018 -0.01284 0.00733 -0.00509 0.60776 D22 -1.48713 -0.00001 -0.01369 0.00686 -0.00683 -1.49395 D23 -0.00046 0.00006 0.00150 0.00052 0.00200 0.00154 D24 -3.13932 0.00004 0.00193 -0.00040 0.00155 -3.13778 D25 -3.13458 0.00006 0.00117 0.00314 0.00416 -3.13042 D26 0.00974 0.00004 0.00159 0.00223 0.00370 0.01345 D27 -2.07644 -0.00002 0.01017 -0.01164 -0.00162 -2.07806 D28 2.09967 -0.00011 0.00850 -0.01104 -0.00259 2.09708 D29 0.08072 -0.00024 0.00807 -0.01130 -0.00324 0.07748 D30 1.05733 -0.00002 0.01052 -0.01438 -0.00389 1.05344 D31 -1.04975 -0.00011 0.00885 -0.01379 -0.00486 -1.05460 D32 -3.06870 -0.00024 0.00842 -0.01405 -0.00551 -3.07421 D33 0.00061 0.00000 -0.00030 0.00109 0.00076 0.00137 D34 -3.13902 -0.00002 0.00042 -0.00075 -0.00032 -3.13934 D35 3.13948 0.00001 -0.00072 0.00200 0.00121 3.14069 D36 -0.00015 0.00000 -0.00001 0.00017 0.00013 -0.00002 D37 -1.08628 0.00027 0.02185 -0.00462 0.01710 -1.06918 D38 -2.94991 0.00008 0.02308 -0.00485 0.01801 -2.93190 D39 3.03107 0.00008 0.02219 -0.00545 0.01659 3.04766 D40 1.16743 -0.00011 0.02342 -0.00568 0.01751 1.18494 D41 1.01569 0.00025 0.02444 -0.00518 0.01944 1.03513 D42 -0.84794 0.00007 0.02567 -0.00542 0.02035 -0.82759 D43 -0.78326 0.00018 0.00306 0.01198 0.01475 -0.76851 D44 1.39562 0.00017 0.00183 0.01290 0.01465 1.41027 D45 -2.88856 0.00015 0.00179 0.01262 0.01423 -2.87433 D46 1.22021 -0.00041 -0.01738 -0.00492 -0.02199 1.19823 D47 3.13135 -0.00001 -0.01547 -0.00379 -0.01898 3.11237 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.050414 0.001800 NO RMS Displacement 0.007720 0.001200 NO Predicted change in Energy=-1.580496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924235 -0.358002 -0.089606 2 6 0 -2.138999 -0.935460 0.274930 3 6 0 -3.282684 -0.138470 0.469681 4 6 0 -3.194033 1.253234 0.287293 5 6 0 -1.963326 1.824244 -0.080775 6 6 0 -0.834980 1.027682 -0.267779 7 1 0 -4.598501 -1.862298 0.604118 8 1 0 -0.044282 -0.983441 -0.234097 9 1 0 -2.203332 -2.013423 0.417115 10 6 0 -4.553508 -0.794105 0.879368 11 6 0 -4.359496 2.196089 0.451188 12 1 0 -1.888163 2.902731 -0.219962 13 1 0 0.113381 1.481182 -0.550748 14 16 0 -5.933988 0.115077 0.109386 15 1 0 -4.569499 2.728871 -0.499696 16 1 0 -4.153818 2.949924 1.245158 17 1 0 -4.656590 -0.778803 1.987095 18 8 0 -5.573296 1.608376 0.906650 19 8 0 -7.174044 -0.341960 0.734833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393555 0.000000 3 C 2.433779 1.407529 0.000000 4 C 2.808935 2.429739 1.406401 0.000000 5 C 2.417019 2.788073 2.428159 1.405761 0.000000 6 C 1.399939 2.418455 2.809806 2.433949 1.393788 7 H 4.030433 2.648876 2.172793 3.432120 4.582992 8 H 1.089206 2.156212 3.420019 3.898139 3.404311 9 H 2.152505 1.089201 2.164074 3.416049 3.877265 10 C 3.781629 2.493027 1.487513 2.527909 3.806136 11 C 4.314725 3.842951 2.570998 1.508026 2.482516 12 H 3.402724 3.878086 3.416021 2.164126 1.090027 13 H 2.161457 3.405161 3.898437 3.419540 2.156682 14 S 5.035974 3.941190 2.687659 2.972274 4.327075 15 H 4.794257 4.464829 3.288955 2.165355 2.790337 16 H 4.811879 4.482974 3.301275 2.171970 2.797054 17 H 4.291880 3.048658 2.144805 3.026149 4.278506 18 O 5.145185 4.320251 2.913642 2.484074 3.748799 19 O 6.303972 5.090720 3.905687 4.311082 5.701687 6 7 8 9 10 6 C 0.000000 7 H 4.824549 0.000000 8 H 2.161239 4.713375 0.000000 9 H 3.404377 2.407206 2.479201 0.000000 10 C 4.296778 1.104003 4.648524 2.687702 0.000000 11 C 3.782103 4.068293 5.403712 4.729714 3.026919 12 H 2.151114 5.543513 4.301445 4.967270 4.688197 13 H 1.088634 5.891893 2.489878 4.303044 5.385352 14 S 5.193745 2.436862 6.001114 4.306159 1.823516 15 H 4.110287 4.722084 5.859129 5.378535 3.783310 16 H 4.122946 4.875055 5.877742 5.396746 3.783030 17 H 4.790882 1.757828 5.123374 3.163479 1.112618 18 O 4.916109 3.617641 6.211990 4.971290 2.610101 19 O 6.562383 2.993650 7.223838 5.253828 2.663181 11 12 13 14 15 11 C 0.000000 12 H 2.656553 0.000000 13 H 4.639138 2.477176 0.000000 14 S 2.631818 4.924245 6.234797 0.000000 15 H 1.110017 2.701488 4.846514 3.010770 0.000000 16 H 1.113984 2.698518 4.857105 3.534876 1.807255 17 H 3.361139 5.107738 5.856689 2.440606 4.300638 18 O 1.423433 4.065072 5.871838 1.730800 2.059351 19 O 3.800503 6.275363 7.621229 1.462123 4.211617 16 17 18 19 16 H 0.000000 17 H 3.834926 0.000000 18 O 1.982236 2.776028 0.000000 19 O 4.496520 2.845446 2.528976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988826 -0.993576 0.090173 2 6 0 -1.706989 -1.506842 -0.098100 3 6 0 -0.596005 -0.647413 -0.188854 4 6 0 -0.786823 0.741860 -0.081746 5 6 0 -2.084518 1.247825 0.108391 6 6 0 -3.179373 0.389495 0.193301 7 1 0 0.823777 -2.288883 -0.084815 8 1 0 -3.842250 -1.667225 0.155248 9 1 0 -1.563368 -2.583229 -0.182492 10 6 0 0.751468 -1.236827 -0.411572 11 6 0 0.333490 1.749297 -0.145872 12 1 0 -2.238527 2.323941 0.188476 13 1 0 -4.180053 0.792812 0.338554 14 16 0 1.971324 -0.214085 0.477899 15 1 0 0.393217 2.329855 0.798333 16 1 0 0.184274 2.458097 -0.992216 17 1 0 0.989595 -1.257018 -1.498222 18 8 0 1.626202 1.222302 -0.423961 19 8 0 3.303499 -0.615540 0.028512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4106605 0.6869185 0.5555586 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7477323564 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000122 -0.000206 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) = -0.721517775328E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9979 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 0.000097261 -0.000100996 0.000017931 2 6 -0.000003120 -0.000108327 0.000014527 3 6 -0.000360937 -0.000048155 -0.000021176 4 6 -0.000071692 -0.000059443 -0.000164394 5 6 -0.000025213 0.000102960 -0.000060801 6 6 0.000135015 0.000066360 -0.000069668 7 1 -0.000283929 -0.000007304 -0.000063313 8 1 -0.000009869 -0.000023190 -0.000008920 9 1 0.000022738 -0.000012047 0.000013064 10 6 0.000209607 0.000892002 0.000415564 11 6 -0.000325905 -0.000591521 0.000627504 12 1 0.000019092 0.000028246 0.000017736 13 1 0.000000945 0.000021488 0.000023688 14 16 0.000103953 0.000001712 0.000031853 15 1 -0.000108732 0.000113722 -0.000080212 16 1 0.000068378 -0.000009273 0.000162671 17 1 0.000149841 -0.000113753 -0.000140415 18 8 0.000352159 -0.000019010 -0.000742793 19 8 0.000030408 -0.000133472 0.000027154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892002 RMS 0.000230139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611839 RMS 0.000135100 Search for a local minimum. Step number 10 out of a maximum of 111 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 7 8 9 10 DE= -2.56D-05 DEPred=-1.58D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 2.3888D+00 1.9262D-01 Trust test= 1.62D+00 RLast= 6.42D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00697 0.01384 0.01548 0.01676 Eigenvalues --- 0.02059 0.02076 0.02095 0.02126 0.02129 Eigenvalues --- 0.02153 0.04365 0.05725 0.05860 0.06988 Eigenvalues --- 0.07341 0.09417 0.11750 0.11864 0.12381 Eigenvalues --- 0.15025 0.15998 0.16000 0.16000 0.16046 Eigenvalues --- 0.19097 0.20546 0.22000 0.22616 0.23736 Eigenvalues --- 0.24612 0.25027 0.30561 0.31567 0.32359 Eigenvalues --- 0.32582 0.32604 0.33278 0.33558 0.34843 Eigenvalues --- 0.34953 0.34958 0.35017 0.39411 0.41169 Eigenvalues --- 0.42339 0.44946 0.45663 0.45832 0.47495 Eigenvalues --- 0.49118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.38282206D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82311 -0.20548 -1.26927 0.56163 0.09001 Iteration 1 RMS(Cart)= 0.02113071 RMS(Int)= 0.00028946 Iteration 2 RMS(Cart)= 0.00036077 RMS(Int)= 0.00006411 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63344 0.00012 0.00051 0.00002 0.00055 2.63399 R2 2.64550 0.00018 -0.00018 -0.00021 -0.00036 2.64514 R3 2.05830 0.00001 -0.00014 0.00003 -0.00011 2.05819 R4 2.65984 0.00014 -0.00014 -0.00093 -0.00108 2.65876 R5 2.05829 0.00001 0.00018 -0.00020 -0.00002 2.05827 R6 2.65771 -0.00019 0.00054 -0.00024 0.00025 2.65796 R7 2.81099 -0.00029 0.00032 -0.00208 -0.00171 2.80928 R8 2.65650 0.00013 -0.00002 -0.00062 -0.00066 2.65585 R9 2.84976 -0.00010 0.00013 -0.00066 -0.00061 2.84914 R10 2.63388 0.00015 0.00053 0.00001 0.00055 2.63443 R11 2.05985 0.00003 0.00018 -0.00014 0.00003 2.05989 R12 2.05722 0.00000 -0.00007 0.00001 -0.00006 2.05716 R13 2.08626 0.00003 -0.00254 0.00132 -0.00122 2.08504 R14 3.44595 -0.00027 0.00032 -0.00012 0.00029 3.44624 R15 2.10254 -0.00016 0.00105 -0.00117 -0.00011 2.10243 R16 2.09763 0.00014 0.00033 0.00039 0.00072 2.09834 R17 2.10513 0.00012 -0.00036 0.00019 -0.00017 2.10495 R18 2.68990 -0.00061 0.00027 -0.00119 -0.00097 2.68893 R19 3.27074 -0.00036 -0.00103 -0.00049 -0.00152 3.26922 R20 2.76301 0.00003 0.00068 -0.00091 -0.00023 2.76279 A1 2.09327 -0.00002 0.00006 0.00001 0.00007 2.09335 A2 2.09554 -0.00001 -0.00098 0.00019 -0.00079 2.09475 A3 2.09437 0.00003 0.00092 -0.00020 0.00072 2.09508 A4 2.10582 -0.00001 -0.00026 -0.00031 -0.00059 2.10522 A5 2.08948 -0.00001 -0.00095 0.00060 -0.00033 2.08915 A6 2.08787 0.00003 0.00121 -0.00030 0.00092 2.08879 A7 2.08421 0.00003 0.00028 0.00049 0.00077 2.08498 A8 2.07455 0.00009 0.00262 0.00082 0.00355 2.07810 A9 2.12436 -0.00011 -0.00291 -0.00131 -0.00431 2.12005 A10 2.08413 0.00008 -0.00011 -0.00010 -0.00015 2.08398 A11 2.16022 -0.00023 -0.00073 0.00006 -0.00089 2.15933 A12 2.03879 0.00016 0.00082 0.00004 0.00105 2.03984 A13 2.10799 -0.00004 -0.00016 -0.00013 -0.00034 2.10766 A14 2.08943 0.00003 0.00098 -0.00030 0.00070 2.09013 A15 2.08576 0.00001 -0.00082 0.00043 -0.00037 2.08539 A16 2.09093 -0.00004 0.00018 0.00003 0.00021 2.09115 A17 2.09550 0.00004 0.00082 -0.00020 0.00063 2.09613 A18 2.09675 0.00000 -0.00100 0.00016 -0.00084 2.09591 A19 1.97427 0.00008 0.00112 0.00176 0.00286 1.97712 A20 1.88674 0.00021 -0.00434 -0.00279 -0.00710 1.87964 A21 1.92548 -0.00009 0.00217 -0.00106 0.00125 1.92673 A22 1.92441 -0.00040 0.00206 0.00033 0.00234 1.92675 A23 1.83149 0.00000 -0.00031 0.00021 -0.00014 1.83135 A24 1.92133 0.00019 -0.00070 0.00173 0.00113 1.92246 A25 1.93179 0.00005 0.00026 -0.00046 -0.00011 1.93168 A26 1.93677 -0.00009 0.00019 -0.00126 -0.00100 1.93577 A27 2.02156 0.00014 0.00197 0.00295 0.00459 2.02615 A28 1.89725 0.00004 0.00083 0.00017 0.00098 1.89822 A29 1.88699 -0.00020 -0.00399 -0.00149 -0.00534 1.88165 A30 1.78113 0.00005 0.00068 0.00002 0.00076 1.78189 A31 1.64878 -0.00031 -0.00379 0.00067 -0.00304 1.64574 A32 1.88135 -0.00008 0.00466 -0.00102 0.00367 1.88502 A33 1.82285 0.00008 -0.00356 0.00078 -0.00277 1.82008 A34 1.96768 0.00024 0.00736 0.00286 0.01005 1.97772 D1 -0.00211 0.00001 0.00004 0.00002 0.00006 -0.00204 D2 -3.13666 0.00003 -0.00030 0.00072 0.00042 -3.13624 D3 3.13750 0.00000 0.00065 -0.00043 0.00022 3.13772 D4 0.00295 0.00002 0.00031 0.00027 0.00058 0.00352 D5 -0.00109 0.00000 -0.00209 -0.00004 -0.00212 -0.00322 D6 3.13962 -0.00003 -0.00182 -0.00057 -0.00239 3.13723 D7 -3.14070 0.00001 -0.00269 0.00041 -0.00228 3.14020 D8 0.00001 -0.00001 -0.00242 -0.00012 -0.00254 -0.00253 D9 0.00500 0.00000 0.00335 0.00002 0.00336 0.00836 D10 -3.12483 0.00006 0.00308 -0.00051 0.00254 -3.12229 D11 3.13956 -0.00002 0.00368 -0.00067 0.00300 -3.14063 D12 0.00973 0.00004 0.00341 -0.00121 0.00219 0.01191 D13 -0.00467 -0.00001 -0.00466 -0.00005 -0.00469 -0.00936 D14 3.12658 0.00005 -0.00440 0.00075 -0.00361 3.12297 D15 3.12481 -0.00008 -0.00435 0.00052 -0.00380 3.12101 D16 -0.02712 -0.00002 -0.00410 0.00132 -0.00272 -0.02984 D17 -0.40978 -0.00009 0.02206 0.00969 0.03177 -0.37801 D18 -2.54588 0.00021 0.02185 0.01010 0.03198 -2.51390 D19 1.63559 -0.00010 0.02385 0.01036 0.03425 1.66985 D20 2.74386 -0.00003 0.02177 0.00913 0.03090 2.77476 D21 0.60776 0.00028 0.02156 0.00954 0.03111 0.63887 D22 -1.49395 -0.00004 0.02356 0.00980 0.03338 -1.46057 D23 0.00154 0.00002 0.00266 0.00003 0.00267 0.00421 D24 -3.13778 0.00004 0.00336 -0.00021 0.00314 -3.13464 D25 -3.13042 -0.00003 0.00241 -0.00072 0.00168 -3.12874 D26 0.01345 -0.00002 0.00310 -0.00096 0.00214 0.01559 D27 -2.07806 -0.00009 -0.01930 -0.01693 -0.03618 -2.11424 D28 2.09708 -0.00011 -0.02066 -0.01598 -0.03667 2.06042 D29 0.07748 -0.00020 -0.02296 -0.01704 -0.03995 0.03753 D30 1.05344 -0.00003 -0.01905 -0.01614 -0.03513 1.01831 D31 -1.05460 -0.00005 -0.02041 -0.01520 -0.03562 -1.09023 D32 -3.07421 -0.00014 -0.02271 -0.01626 -0.03891 -3.11312 D33 0.00137 -0.00001 0.00073 0.00002 0.00074 0.00212 D34 -3.13934 0.00001 0.00045 0.00055 0.00101 -3.13833 D35 3.14069 -0.00003 0.00004 0.00025 0.00028 3.14098 D36 -0.00002 0.00000 -0.00024 0.00079 0.00055 0.00053 D37 -1.06918 -0.00014 -0.01401 -0.00698 -0.02095 -1.09012 D38 -2.93190 -0.00010 -0.00972 -0.00787 -0.01755 -2.94945 D39 3.04766 -0.00012 -0.01376 -0.00753 -0.02127 3.02639 D40 1.18494 -0.00009 -0.00947 -0.00842 -0.01787 1.16707 D41 1.03513 0.00000 -0.01409 -0.00898 -0.02312 1.01201 D42 -0.82759 0.00004 -0.00980 -0.00987 -0.01972 -0.84732 D43 -0.76851 0.00006 0.02495 0.01878 0.04377 -0.72474 D44 1.41027 0.00007 0.02349 0.01913 0.04261 1.45289 D45 -2.87433 0.00006 0.02321 0.01875 0.04201 -2.83231 D46 1.19823 -0.00006 -0.00783 -0.00755 -0.01553 1.18270 D47 3.11237 -0.00022 -0.00478 -0.00828 -0.01308 3.09929 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.092208 0.001800 NO RMS Displacement 0.021174 0.001200 NO Predicted change in Energy=-2.164688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927015 -0.359751 -0.100102 2 6 0 -2.139948 -0.936905 0.272054 3 6 0 -3.280612 -0.138894 0.476003 4 6 0 -3.193257 1.252751 0.291536 5 6 0 -1.964585 1.823427 -0.082468 6 6 0 -0.837673 1.025977 -0.276383 7 1 0 -4.591914 -1.863185 0.652912 8 1 0 -0.049223 -0.986397 -0.251898 9 1 0 -2.203809 -2.015045 0.413024 10 6 0 -4.550281 -0.787851 0.896476 11 6 0 -4.358573 2.194294 0.460933 12 1 0 -1.888800 2.902021 -0.220637 13 1 0 0.109331 1.479915 -0.563054 14 16 0 -5.921626 0.100723 0.086772 15 1 0 -4.550791 2.753340 -0.479013 16 1 0 -4.163734 2.924925 1.278842 17 1 0 -4.662505 -0.739897 2.002321 18 8 0 -5.585239 1.603699 0.874682 19 8 0 -7.173139 -0.351699 0.692153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393848 0.000000 3 C 2.433124 1.406958 0.000000 4 C 2.808807 2.429903 1.406532 0.000000 5 C 2.417257 2.788525 2.427863 1.405413 0.000000 6 C 1.399750 2.418597 2.809085 2.433667 1.394080 7 H 4.032224 2.648619 2.173474 3.434514 4.586366 8 H 1.089149 2.155947 3.419061 3.897955 3.404765 9 H 2.152556 1.089191 2.164120 3.416468 3.877707 10 C 3.782128 2.494358 1.486608 2.524188 3.803016 11 C 4.314337 3.842184 2.570213 1.507701 2.482742 12 H 3.402751 3.878552 3.416081 2.164260 1.090045 13 H 2.161645 3.405537 3.897678 3.418920 2.156407 14 S 5.019273 3.925823 2.680275 2.968686 4.319089 15 H 4.792355 4.471484 3.300064 2.165274 2.776769 16 H 4.813205 4.474714 3.288076 2.170891 2.811178 17 H 4.303322 3.065278 2.144873 3.009339 4.265648 18 O 5.148242 4.322945 2.916656 2.486927 3.751474 19 O 6.296173 5.084481 3.904327 4.309781 5.697389 6 7 8 9 10 6 C 0.000000 7 H 4.827543 0.000000 8 H 2.161458 4.714179 0.000000 9 H 3.404325 2.404923 2.478403 0.000000 10 C 4.295234 1.103358 4.649485 2.691777 0.000000 11 C 3.782240 4.068715 5.403279 4.729043 3.019875 12 H 2.151166 5.547711 4.301722 4.967725 4.684717 13 H 1.088603 5.895472 2.490914 4.303265 5.383770 14 S 5.180208 2.438356 5.981776 4.290114 1.823670 15 H 4.100254 4.753445 5.856733 5.389021 3.798948 16 H 4.133692 4.847796 5.879694 5.384632 3.752377 17 H 4.789587 1.757175 5.140490 3.193283 1.112559 18 O 4.919156 3.613192 6.214922 4.974184 2.605979 19 O 6.555469 2.991463 7.214170 5.247749 2.666713 11 12 13 14 15 11 C 0.000000 12 H 2.658043 0.000000 13 H 4.639079 2.476320 0.000000 14 S 2.639351 4.919904 6.220682 0.000000 15 H 1.110396 2.678630 4.831709 3.039026 0.000000 16 H 1.113893 2.724754 4.872342 3.533742 1.808123 17 H 3.328322 5.089061 5.854839 2.441588 4.286280 18 O 1.422920 4.068049 5.874567 1.729998 2.055298 19 O 3.802279 6.272488 7.613456 1.462004 4.229610 16 17 18 19 16 H 0.000000 17 H 3.768702 0.000000 18 O 1.982337 2.759610 0.000000 19 O 4.487426 2.858412 2.525534 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983356 -0.995848 0.101986 2 6 0 -1.702406 -1.507045 -0.099657 3 6 0 -0.594996 -0.645360 -0.202953 4 6 0 -0.786412 0.743579 -0.090965 5 6 0 -2.082795 1.247373 0.110948 6 6 0 -3.175408 0.386766 0.205879 7 1 0 0.828233 -2.287165 -0.149247 8 1 0 -3.834195 -1.671646 0.176913 9 1 0 -1.558125 -2.583264 -0.184940 10 6 0 0.752240 -1.226276 -0.442738 11 6 0 0.332754 1.751243 -0.163355 12 1 0 -2.238584 2.323176 0.192032 13 1 0 -4.175247 0.789058 0.359307 14 16 0 1.961369 -0.222668 0.482760 15 1 0 0.377338 2.355227 0.767341 16 1 0 0.194272 2.437683 -1.029600 17 1 0 0.993160 -1.211385 -1.528797 18 8 0 1.633098 1.226012 -0.404065 19 8 0 3.301091 -0.615461 0.048810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4038787 0.6884180 0.5569537 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8132746091 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001180 0.000315 -0.000008 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721914807423E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9979 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 0.000033374 -0.000154701 0.000004116 2 6 0.000240828 -0.000178065 0.000015819 3 6 -0.000187880 0.000045669 -0.000001174 4 6 -0.000102373 -0.000011851 -0.000181463 5 6 0.000146086 0.000117650 -0.000087058 6 6 0.000088030 0.000142413 -0.000012504 7 1 -0.000247973 -0.000230412 -0.000124218 8 1 0.000057945 0.000016922 -0.000005954 9 1 -0.000024634 -0.000001132 0.000041444 10 6 -0.000156745 0.000581780 0.000453550 11 6 -0.000231201 -0.000451810 0.000287611 12 1 -0.000029740 0.000018864 -0.000018987 13 1 0.000039704 -0.000029897 -0.000020935 14 16 0.000061592 0.000188991 0.000002703 15 1 -0.000041869 0.000105492 -0.000017507 16 1 0.000107966 0.000095726 0.000172162 17 1 0.000099500 -0.000125989 -0.000153898 18 8 -0.000025293 0.000105394 -0.000382413 19 8 0.000172684 -0.000235045 0.000028705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581780 RMS 0.000173356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335980 RMS 0.000103524 Search for a local minimum. Step number 11 out of a maximum of 111 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 7 8 9 10 11 DE= -3.97D-05 DEPred=-2.16D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.3888D+00 4.5790D-01 Trust test= 1.83D+00 RLast= 1.53D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00117 0.00560 0.01479 0.01538 0.01751 Eigenvalues --- 0.02059 0.02087 0.02094 0.02127 0.02129 Eigenvalues --- 0.02153 0.04371 0.05640 0.06009 0.06981 Eigenvalues --- 0.07321 0.09355 0.11577 0.11943 0.12419 Eigenvalues --- 0.15854 0.16000 0.16000 0.16004 0.16643 Eigenvalues --- 0.18642 0.20465 0.22000 0.22617 0.23616 Eigenvalues --- 0.24574 0.24893 0.30429 0.31501 0.32323 Eigenvalues --- 0.32578 0.32687 0.33420 0.34013 0.34842 Eigenvalues --- 0.34954 0.34974 0.35044 0.39300 0.41170 Eigenvalues --- 0.42083 0.44851 0.45734 0.45831 0.47514 Eigenvalues --- 0.49587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.17986758D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83299 -0.93259 -0.01231 0.11927 -0.00735 Iteration 1 RMS(Cart)= 0.01720233 RMS(Int)= 0.00021896 Iteration 2 RMS(Cart)= 0.00025899 RMS(Int)= 0.00008216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 0.00012 0.00026 0.00030 0.00058 2.63458 R2 2.64514 0.00019 -0.00010 0.00015 0.00008 2.64523 R3 2.05819 0.00004 -0.00010 0.00013 0.00003 2.05822 R4 2.65876 0.00033 -0.00063 0.00077 0.00013 2.65890 R5 2.05827 0.00001 -0.00004 0.00002 -0.00002 2.05825 R6 2.65796 0.00002 -0.00010 0.00074 0.00060 2.65856 R7 2.80928 0.00011 -0.00164 0.00127 -0.00031 2.80897 R8 2.65585 0.00026 -0.00039 0.00059 0.00017 2.65602 R9 2.84914 0.00008 -0.00056 0.00072 0.00010 2.84924 R10 2.63443 0.00014 0.00028 0.00029 0.00059 2.63502 R11 2.05989 0.00002 0.00001 0.00004 0.00005 2.05994 R12 2.05716 0.00003 -0.00008 0.00011 0.00003 2.05719 R13 2.08504 0.00026 -0.00045 0.00074 0.00029 2.08534 R14 3.44624 -0.00017 -0.00004 0.00017 0.00018 3.44641 R15 2.10243 -0.00017 -0.00037 -0.00021 -0.00057 2.10186 R16 2.09834 0.00008 0.00072 0.00009 0.00081 2.09915 R17 2.10495 0.00021 0.00001 0.00061 0.00062 2.10557 R18 2.68893 -0.00020 -0.00128 0.00063 -0.00071 2.68822 R19 3.26922 -0.00013 -0.00140 -0.00043 -0.00183 3.26740 R20 2.76279 -0.00006 -0.00021 0.00019 -0.00002 2.76277 A1 2.09335 0.00000 0.00008 0.00004 0.00014 2.09348 A2 2.09475 0.00005 -0.00057 0.00039 -0.00019 2.09457 A3 2.09508 -0.00005 0.00049 -0.00043 0.00005 2.09514 A4 2.10522 0.00000 -0.00048 -0.00001 -0.00052 2.10470 A5 2.08915 0.00004 -0.00017 0.00026 0.00010 2.08925 A6 2.08879 -0.00003 0.00065 -0.00025 0.00042 2.08921 A7 2.08498 -0.00002 0.00055 -0.00004 0.00052 2.08550 A8 2.07810 0.00010 0.00240 0.00095 0.00349 2.08159 A9 2.12005 -0.00008 -0.00294 -0.00091 -0.00399 2.11606 A10 2.08398 0.00002 0.00000 -0.00021 -0.00015 2.08383 A11 2.15933 -0.00013 -0.00092 0.00012 -0.00107 2.15826 A12 2.03984 0.00011 0.00093 0.00010 0.00124 2.04108 A13 2.10766 -0.00001 -0.00031 0.00009 -0.00027 2.10739 A14 2.09013 -0.00002 0.00049 -0.00021 0.00031 2.09044 A15 2.08539 0.00003 -0.00018 0.00011 -0.00004 2.08535 A16 2.09115 0.00000 0.00014 0.00013 0.00028 2.09142 A17 2.09613 -0.00005 0.00044 -0.00044 0.00000 2.09614 A18 2.09591 0.00005 -0.00058 0.00031 -0.00028 2.09563 A19 1.97712 0.00007 0.00200 0.00085 0.00286 1.97999 A20 1.87964 0.00005 -0.00352 -0.00130 -0.00491 1.87473 A21 1.92673 0.00003 0.00060 0.00098 0.00161 1.92835 A22 1.92675 -0.00022 -0.00059 -0.00022 -0.00075 1.92600 A23 1.83135 -0.00002 -0.00028 -0.00029 -0.00059 1.83076 A24 1.92246 0.00010 0.00199 0.00003 0.00203 1.92450 A25 1.93168 0.00002 -0.00013 -0.00014 -0.00018 1.93149 A26 1.93577 -0.00009 -0.00097 -0.00075 -0.00161 1.93416 A27 2.02615 0.00012 0.00375 0.00177 0.00510 2.03125 A28 1.89822 0.00000 0.00067 -0.00047 0.00018 1.89840 A29 1.88165 -0.00011 -0.00385 -0.00126 -0.00496 1.87669 A30 1.78189 0.00005 0.00041 0.00079 0.00131 1.78320 A31 1.64574 -0.00005 -0.00156 0.00153 -0.00022 1.64552 A32 1.88502 -0.00034 0.00199 -0.00181 0.00028 1.88530 A33 1.82008 0.00011 -0.00091 0.00055 -0.00032 1.81976 A34 1.97772 0.00001 0.00781 0.00117 0.00862 1.98634 D1 -0.00204 0.00000 0.00023 -0.00019 0.00004 -0.00201 D2 -3.13624 0.00001 0.00039 -0.00037 0.00001 -3.13623 D3 3.13772 0.00000 0.00042 0.00014 0.00055 3.13827 D4 0.00352 0.00001 0.00057 -0.00005 0.00053 0.00405 D5 -0.00322 0.00001 -0.00137 0.00067 -0.00070 -0.00392 D6 3.13723 0.00001 -0.00172 0.00107 -0.00066 3.13658 D7 3.14020 0.00001 -0.00156 0.00035 -0.00121 3.13899 D8 -0.00253 0.00001 -0.00191 0.00074 -0.00117 -0.00370 D9 0.00836 -0.00001 0.00197 -0.00093 0.00104 0.00940 D10 -3.12229 -0.00001 0.00164 -0.00192 -0.00029 -3.12258 D11 -3.14063 -0.00002 0.00181 -0.00075 0.00106 -3.13956 D12 0.01191 -0.00002 0.00148 -0.00174 -0.00027 0.01165 D13 -0.00936 0.00002 -0.00300 0.00156 -0.00145 -0.01081 D14 3.12297 0.00005 -0.00159 0.00355 0.00193 3.12490 D15 3.12101 0.00001 -0.00263 0.00258 -0.00004 3.12097 D16 -0.02984 0.00004 -0.00122 0.00458 0.00334 -0.02650 D17 -0.37801 -0.00013 0.01803 0.00208 0.02008 -0.35793 D18 -2.51390 0.00007 0.01999 0.00273 0.02267 -2.49123 D19 1.66985 -0.00010 0.01936 0.00292 0.02228 1.69213 D20 2.77476 -0.00013 0.01767 0.00106 0.01870 2.79346 D21 0.63887 0.00008 0.01963 0.00171 0.02128 0.66015 D22 -1.46057 -0.00009 0.01900 0.00190 0.02089 -1.43968 D23 0.00421 -0.00001 0.00188 -0.00109 0.00080 0.00501 D24 -3.13464 -0.00001 0.00231 -0.00125 0.00105 -3.13359 D25 -3.12874 -0.00004 0.00058 -0.00295 -0.00235 -3.13109 D26 0.01559 -0.00004 0.00100 -0.00312 -0.00210 0.01349 D27 -2.11424 -0.00007 -0.02520 -0.01136 -0.03648 -2.15072 D28 2.06042 -0.00002 -0.02532 -0.01017 -0.03551 2.02491 D29 0.03753 -0.00010 -0.02762 -0.01182 -0.03942 -0.00189 D30 1.01831 -0.00004 -0.02383 -0.00941 -0.03318 0.98513 D31 -1.09023 0.00000 -0.02395 -0.00822 -0.03221 -1.12244 D32 -3.11312 -0.00007 -0.02625 -0.00987 -0.03612 3.13395 D33 0.00212 0.00000 0.00031 -0.00003 0.00028 0.00240 D34 -3.13833 0.00000 0.00066 -0.00042 0.00024 -3.13810 D35 3.14098 0.00000 -0.00011 0.00013 0.00003 3.14101 D36 0.00053 0.00000 0.00024 -0.00026 -0.00001 0.00051 D37 -1.09012 -0.00012 -0.01194 -0.00253 -0.01443 -1.10456 D38 -2.94945 -0.00016 -0.01075 -0.00336 -0.01406 -2.96351 D39 3.02639 -0.00009 -0.01167 -0.00258 -0.01426 3.01213 D40 1.16707 -0.00013 -0.01048 -0.00341 -0.01388 1.15318 D41 1.01201 0.00001 -0.01214 -0.00213 -0.01430 0.99771 D42 -0.84732 -0.00003 -0.01095 -0.00295 -0.01392 -0.86124 D43 -0.72474 0.00005 0.03108 0.01152 0.04269 -0.68205 D44 1.45289 0.00008 0.03051 0.01159 0.04210 1.49499 D45 -2.83231 0.00007 0.02998 0.01094 0.04100 -2.79132 D46 1.18270 0.00002 -0.01323 -0.00465 -0.01800 1.16470 D47 3.09929 -0.00033 -0.01175 -0.00599 -0.01783 3.08147 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.064235 0.001800 NO RMS Displacement 0.017232 0.001200 NO Predicted change in Energy=-1.456060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928256 -0.361030 -0.106563 2 6 0 -2.139464 -0.937986 0.272610 3 6 0 -3.278807 -0.139202 0.481338 4 6 0 -3.192844 1.252398 0.293508 5 6 0 -1.965884 1.822658 -0.087032 6 6 0 -0.839767 1.024527 -0.284952 7 1 0 -4.590331 -1.862614 0.686904 8 1 0 -0.051422 -0.988002 -0.262597 9 1 0 -2.202602 -2.015947 0.415189 10 6 0 -4.548870 -0.782433 0.908779 11 6 0 -4.357816 2.193068 0.470427 12 1 0 -1.890438 2.901074 -0.226978 13 1 0 0.105925 1.478159 -0.576450 14 16 0 -5.912338 0.090380 0.068978 15 1 0 -4.534147 2.777607 -0.457557 16 1 0 -4.171039 2.901197 1.310162 17 1 0 -4.668489 -0.712444 2.012366 18 8 0 -5.596018 1.602109 0.846259 19 8 0 -7.170784 -0.362073 0.659761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394158 0.000000 3 C 2.433090 1.407027 0.000000 4 C 2.809193 2.430603 1.406848 0.000000 5 C 2.417756 2.789378 2.428108 1.405503 0.000000 6 C 1.399793 2.418997 2.808983 2.433827 1.394390 7 H 4.036723 2.652042 2.175431 3.436718 4.589981 8 H 1.089164 2.156124 3.419052 3.898356 3.405260 9 H 2.152889 1.089181 2.164432 3.417231 3.878550 10 C 3.783826 2.496827 1.486442 2.521488 3.801310 11 C 4.314883 3.842358 2.569799 1.507753 2.483808 12 H 3.403177 3.879431 3.416513 2.164555 1.090072 13 H 2.161698 3.405940 3.897587 3.419016 2.156526 14 S 5.007560 3.915812 2.675488 2.965864 4.312728 15 H 4.793400 4.480321 3.311371 2.165514 2.764993 16 H 4.812990 4.465774 3.275218 2.170020 2.824554 17 H 4.313085 3.077920 2.145663 2.998768 4.258908 18 O 5.152648 4.327692 2.921438 2.490597 3.754670 19 O 6.289389 5.078951 3.902434 4.308673 5.694009 6 7 8 9 10 6 C 0.000000 7 H 4.831855 0.000000 8 H 2.161541 4.718919 0.000000 9 H 3.404703 2.408027 2.478637 0.000000 10 C 4.295060 1.103512 4.652034 2.696324 0.000000 11 C 3.783220 4.068106 5.403847 4.729039 3.013679 12 H 2.151441 5.551335 4.302111 4.968593 4.682460 13 H 1.088616 5.900139 2.491025 4.303652 5.383613 14 S 5.169998 2.437975 5.968517 4.280026 1.823764 15 H 4.092862 4.779602 5.857699 5.401477 3.813263 16 H 4.142904 4.822671 5.879684 5.371594 3.724647 17 H 4.791018 1.756659 5.154484 3.214140 1.112255 18 O 4.922922 3.611247 6.219388 4.979099 2.605086 19 O 6.549574 2.985146 7.206098 5.241942 2.667049 11 12 13 14 15 11 C 0.000000 12 H 2.660000 0.000000 13 H 4.640262 2.476345 0.000000 14 S 2.645562 4.915615 6.209831 0.000000 15 H 1.110825 2.656616 4.820059 3.065590 0.000000 16 H 1.114221 2.750262 4.886385 3.531764 1.808854 17 H 3.303952 5.078361 5.856257 2.443040 4.277736 18 O 1.422542 4.070684 5.878062 1.729031 2.051658 19 O 3.804916 6.270286 7.606916 1.461994 4.249453 16 17 18 19 16 H 0.000000 17 H 3.714694 0.000000 18 O 1.983280 2.752685 0.000000 19 O 4.480003 2.865969 2.524417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979744 -0.997683 0.109921 2 6 0 -1.699716 -1.507532 -0.102818 3 6 0 -0.594399 -0.644041 -0.214101 4 6 0 -0.786081 0.744817 -0.097691 5 6 0 -2.081478 1.247008 0.114891 6 6 0 -3.172459 0.384644 0.216933 7 1 0 0.834378 -2.284369 -0.193485 8 1 0 -3.829111 -1.674585 0.191524 9 1 0 -1.554997 -2.583490 -0.190491 10 6 0 0.753641 -1.217869 -0.465143 11 6 0 0.332305 1.752616 -0.180605 12 1 0 -2.238118 2.322520 0.198522 13 1 0 -4.171544 0.785706 0.378379 14 16 0 1.953987 -0.228262 0.486678 15 1 0 0.363058 2.380370 0.735315 16 1 0 0.202382 2.416419 -1.066028 17 1 0 0.997054 -1.179890 -1.549772 18 8 0 1.639551 1.230687 -0.386333 19 8 0 3.298034 -0.618467 0.063943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3966804 0.6894446 0.5578953 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8237007545 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000803 0.000263 0.000030 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722117201209E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9979 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 -0.000187419 -0.000136682 0.000022298 2 6 0.000115154 0.000074554 0.000014360 3 6 -0.000023577 0.000035362 0.000024143 4 6 -0.000117015 -0.000138213 -0.000076441 5 6 0.000103801 -0.000080352 -0.000046674 6 6 -0.000121691 0.000162693 0.000046110 7 1 -0.000033671 -0.000130665 -0.000090605 8 1 0.000052510 0.000033430 0.000022801 9 1 -0.000054648 0.000038462 0.000052418 10 6 0.000013789 0.000228216 0.000188088 11 6 0.000164934 -0.000197558 -0.000027631 12 1 -0.000052650 -0.000017786 -0.000029770 13 1 0.000027952 -0.000040008 -0.000028965 14 16 0.000009494 0.000230484 0.000018233 15 1 -0.000013918 0.000045004 0.000070829 16 1 0.000074125 0.000018784 0.000073625 17 1 0.000056249 -0.000072628 -0.000134080 18 8 -0.000240203 0.000099899 -0.000101875 19 8 0.000226786 -0.000152998 0.000003136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240203 RMS 0.000104999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301544 RMS 0.000076089 Search for a local minimum. Step number 12 out of a maximum of 111 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 7 8 9 10 11 12 DE= -2.02D-05 DEPred=-1.46D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.3888D+00 3.9802D-01 Trust test= 1.39D+00 RLast= 1.33D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.00486 0.01501 0.01540 0.01709 Eigenvalues --- 0.02058 0.02092 0.02094 0.02128 0.02131 Eigenvalues --- 0.02158 0.04282 0.05133 0.05887 0.07036 Eigenvalues --- 0.07327 0.09316 0.11443 0.11946 0.12438 Eigenvalues --- 0.15443 0.16000 0.16001 0.16004 0.16207 Eigenvalues --- 0.19290 0.20967 0.22000 0.22631 0.23596 Eigenvalues --- 0.24390 0.24662 0.30593 0.31669 0.32276 Eigenvalues --- 0.32562 0.32613 0.33672 0.34002 0.34845 Eigenvalues --- 0.34958 0.34975 0.35042 0.39555 0.41174 Eigenvalues --- 0.42194 0.44707 0.45530 0.45833 0.47825 Eigenvalues --- 0.49562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.67352038D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40987 -0.29317 -0.18238 -0.01803 0.08371 Iteration 1 RMS(Cart)= 0.00921934 RMS(Int)= 0.00007222 Iteration 2 RMS(Cart)= 0.00008236 RMS(Int)= 0.00003036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63458 -0.00015 0.00015 -0.00041 -0.00026 2.63432 R2 2.64523 0.00004 0.00014 -0.00008 0.00007 2.64530 R3 2.05822 0.00002 -0.00001 0.00003 0.00002 2.05824 R4 2.65890 -0.00010 0.00014 -0.00060 -0.00046 2.65844 R5 2.05825 -0.00003 -0.00003 -0.00009 -0.00012 2.05813 R6 2.65856 -0.00018 0.00004 -0.00038 -0.00035 2.65821 R7 2.80897 -0.00020 -0.00050 -0.00075 -0.00121 2.80776 R8 2.65602 -0.00003 0.00011 -0.00030 -0.00019 2.65582 R9 2.84924 -0.00009 -0.00007 -0.00040 -0.00051 2.84873 R10 2.63502 -0.00013 0.00016 -0.00036 -0.00020 2.63482 R11 2.05994 -0.00002 0.00001 -0.00007 -0.00005 2.05989 R12 2.05719 0.00002 -0.00002 0.00003 0.00001 2.05720 R13 2.08534 0.00015 0.00040 0.00006 0.00046 2.08579 R14 3.44641 -0.00005 -0.00011 0.00024 0.00016 3.44658 R15 2.10186 -0.00014 -0.00046 -0.00023 -0.00069 2.10117 R16 2.09915 -0.00003 0.00052 -0.00017 0.00035 2.09950 R17 2.10557 0.00008 0.00035 0.00007 0.00043 2.10600 R18 2.68822 0.00006 -0.00079 0.00055 -0.00028 2.68793 R19 3.26740 -0.00003 -0.00105 -0.00040 -0.00146 3.26593 R20 2.76277 -0.00015 -0.00005 -0.00011 -0.00015 2.76262 A1 2.09348 -0.00001 0.00008 -0.00005 0.00004 2.09352 A2 2.09457 0.00006 -0.00011 0.00026 0.00014 2.09471 A3 2.09514 -0.00004 0.00003 -0.00021 -0.00018 2.09495 A4 2.10470 0.00000 -0.00027 -0.00007 -0.00034 2.10436 A5 2.08925 0.00007 0.00007 0.00043 0.00050 2.08975 A6 2.08921 -0.00007 0.00020 -0.00036 -0.00016 2.08905 A7 2.08550 0.00005 0.00023 0.00028 0.00050 2.08599 A8 2.08159 -0.00007 0.00142 -0.00006 0.00137 2.08296 A9 2.11606 0.00003 -0.00165 -0.00020 -0.00186 2.11420 A10 2.08383 -0.00001 0.00002 -0.00016 -0.00011 2.08372 A11 2.15826 0.00005 -0.00069 0.00053 -0.00024 2.15801 A12 2.04108 -0.00005 0.00069 -0.00037 0.00037 2.04145 A13 2.10739 -0.00001 -0.00018 0.00001 -0.00018 2.10720 A14 2.09044 -0.00004 0.00015 -0.00020 -0.00004 2.09040 A15 2.08535 0.00005 0.00003 0.00019 0.00023 2.08558 A16 2.09142 -0.00001 0.00011 0.00001 0.00012 2.09154 A17 2.09614 -0.00004 0.00002 -0.00023 -0.00020 2.09593 A18 2.09563 0.00006 -0.00013 0.00022 0.00008 2.09571 A19 1.97999 -0.00004 0.00122 -0.00057 0.00062 1.98061 A20 1.87473 -0.00007 -0.00097 -0.00087 -0.00178 1.87294 A21 1.92835 0.00007 0.00047 0.00061 0.00109 1.92944 A22 1.92600 0.00002 -0.00205 0.00078 -0.00129 1.92472 A23 1.83076 -0.00001 -0.00039 0.00012 -0.00027 1.83050 A24 1.92450 0.00003 0.00180 -0.00002 0.00177 1.92627 A25 1.93149 0.00005 -0.00011 0.00040 0.00033 1.93182 A26 1.93416 -0.00007 -0.00089 -0.00068 -0.00153 1.93263 A27 2.03125 0.00003 0.00260 0.00076 0.00320 2.03444 A28 1.89840 -0.00001 0.00009 -0.00013 -0.00005 1.89835 A29 1.87669 -0.00004 -0.00223 -0.00080 -0.00298 1.87371 A30 1.78320 0.00004 0.00045 0.00039 0.00090 1.78410 A31 1.64552 0.00007 0.00030 0.00131 0.00157 1.64709 A32 1.88530 -0.00030 -0.00025 -0.00130 -0.00154 1.88376 A33 1.81976 0.00007 0.00062 0.00010 0.00072 1.82048 A34 1.98634 -0.00020 0.00436 0.00025 0.00445 1.99079 D1 -0.00201 -0.00001 0.00016 -0.00042 -0.00026 -0.00226 D2 -3.13623 0.00000 0.00008 -0.00019 -0.00012 -3.13634 D3 3.13827 -0.00001 0.00045 -0.00062 -0.00017 3.13810 D4 0.00405 0.00000 0.00036 -0.00039 -0.00003 0.00402 D5 -0.00392 0.00002 -0.00025 0.00098 0.00074 -0.00318 D6 3.13658 0.00002 -0.00035 0.00088 0.00053 3.13711 D7 3.13899 0.00002 -0.00053 0.00119 0.00065 3.13964 D8 -0.00370 0.00002 -0.00064 0.00109 0.00045 -0.00325 D9 0.00940 -0.00002 0.00020 -0.00105 -0.00084 0.00856 D10 -3.12258 -0.00004 -0.00018 -0.00210 -0.00228 -3.12485 D11 -3.13956 -0.00003 0.00029 -0.00127 -0.00098 -3.14054 D12 0.01165 -0.00005 -0.00010 -0.00232 -0.00242 0.00923 D13 -0.01081 0.00004 -0.00048 0.00193 0.00145 -0.00936 D14 3.12490 0.00005 0.00143 0.00342 0.00484 3.12974 D15 3.12097 0.00006 -0.00007 0.00300 0.00293 3.12390 D16 -0.02650 0.00007 0.00184 0.00449 0.00632 -0.02018 D17 -0.35793 -0.00008 0.00547 0.00062 0.00608 -0.35184 D18 -2.49123 -0.00003 0.00798 0.00062 0.00858 -2.48265 D19 1.69213 -0.00007 0.00608 0.00082 0.00690 1.69902 D20 2.79346 -0.00010 0.00506 -0.00045 0.00461 2.79806 D21 0.66015 -0.00005 0.00758 -0.00046 0.00711 0.66726 D22 -1.43968 -0.00009 0.00568 -0.00025 0.00542 -1.43426 D23 0.00501 -0.00003 0.00040 -0.00138 -0.00098 0.00402 D24 -3.13359 -0.00003 0.00059 -0.00136 -0.00078 -3.13437 D25 -3.13109 -0.00004 -0.00138 -0.00278 -0.00415 -3.13524 D26 0.01349 -0.00004 -0.00119 -0.00275 -0.00394 0.00955 D27 -2.15072 -0.00004 -0.01548 -0.00819 -0.02364 -2.17436 D28 2.02491 -0.00001 -0.01492 -0.00784 -0.02278 2.00213 D29 -0.00189 -0.00003 -0.01659 -0.00836 -0.02494 -0.02684 D30 0.98513 -0.00003 -0.01361 -0.00673 -0.02033 0.96480 D31 -1.12244 0.00000 -0.01305 -0.00639 -0.01946 -1.14190 D32 3.13395 -0.00002 -0.01472 -0.00690 -0.02163 3.11232 D33 0.00240 0.00000 -0.00003 -0.00008 -0.00011 0.00228 D34 -3.13810 0.00000 0.00007 0.00002 0.00009 -3.13800 D35 3.14101 0.00000 -0.00022 -0.00010 -0.00032 3.14069 D36 0.00051 0.00000 -0.00012 0.00000 -0.00011 0.00040 D37 -1.10456 -0.00008 -0.00410 -0.00096 -0.00503 -1.10959 D38 -2.96351 -0.00013 -0.00482 -0.00131 -0.00610 -2.96961 D39 3.01213 0.00000 -0.00363 -0.00017 -0.00381 3.00832 D40 1.15318 -0.00005 -0.00435 -0.00052 -0.00488 1.14830 D41 0.99771 -0.00002 -0.00300 -0.00076 -0.00377 0.99394 D42 -0.86124 -0.00006 -0.00372 -0.00111 -0.00484 -0.86608 D43 -0.68205 0.00002 0.01863 0.00758 0.02626 -0.65579 D44 1.49499 0.00007 0.01856 0.00800 0.02656 1.52154 D45 -2.79132 0.00007 0.01800 0.00773 0.02576 -2.76556 D46 1.16470 0.00002 -0.00955 -0.00318 -0.01275 1.15195 D47 3.08147 -0.00026 -0.00960 -0.00414 -0.01377 3.06770 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.035838 0.001800 NO RMS Displacement 0.009225 0.001200 NO Predicted change in Energy=-6.071852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929101 -0.361533 -0.107915 2 6 0 -2.139064 -0.938049 0.275378 3 6 0 -3.277943 -0.139055 0.484208 4 6 0 -3.193092 1.252031 0.293465 5 6 0 -1.967553 1.821820 -0.091951 6 6 0 -0.841771 1.023576 -0.290589 7 1 0 -4.589433 -1.861500 0.698449 8 1 0 -0.052127 -0.988317 -0.263987 9 1 0 -2.201801 -2.015522 0.421283 10 6 0 -4.548112 -0.779613 0.913124 11 6 0 -4.356827 2.192657 0.476349 12 1 0 -1.893054 2.899877 -0.234923 13 1 0 0.103045 1.476629 -0.585824 14 16 0 -5.907788 0.086460 0.060113 15 1 0 -4.524247 2.793259 -0.443209 16 1 0 -4.173235 2.886238 1.329127 17 1 0 -4.671377 -0.702340 2.015457 18 8 0 -5.601826 1.602954 0.830504 19 8 0 -7.168085 -0.368122 0.645091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394020 0.000000 3 C 2.432522 1.406786 0.000000 4 C 2.808977 2.430586 1.406664 0.000000 5 C 2.417782 2.789484 2.427780 1.405401 0.000000 6 C 1.399830 2.418938 2.808373 2.433521 1.394287 7 H 4.037097 2.652558 2.175482 3.436256 4.589754 8 H 1.089174 2.156095 3.418616 3.898150 3.405191 9 H 2.153020 1.089116 2.164063 3.417001 3.878592 10 C 3.783458 2.497066 1.485804 2.519451 3.799595 11 C 4.314459 3.841899 2.569229 1.507483 2.483771 12 H 3.403253 3.879510 3.416164 2.164414 1.090044 13 H 2.161611 3.405787 3.896984 3.418788 2.156488 14 S 5.001625 3.911424 2.673349 2.963542 4.308138 15 H 4.794810 4.486437 3.318409 2.165651 2.757492 16 H 4.810147 4.457960 3.266165 2.168850 2.831516 17 H 4.316188 3.081565 2.145616 2.995020 4.257137 18 O 5.155017 4.330772 2.924885 2.492701 3.755898 19 O 6.284264 5.074698 3.900199 4.306867 5.690748 6 7 8 9 10 6 C 0.000000 7 H 4.831856 0.000000 8 H 2.161472 4.719733 0.000000 9 H 3.404785 2.408595 2.479082 0.000000 10 C 4.293878 1.103754 4.652207 2.697138 0.000000 11 C 3.782931 4.066894 5.403438 4.728207 3.010275 12 H 2.151464 5.550888 4.302082 4.968609 4.680384 13 H 1.088622 5.900154 2.490706 4.303684 5.382447 14 S 5.163885 2.437227 5.962294 4.275875 1.823849 15 H 4.088484 4.793163 5.859377 5.409757 3.821730 16 H 4.146281 4.807493 5.876540 5.360782 3.708377 17 H 4.791922 1.756381 5.158984 3.219416 1.111891 18 O 4.924496 3.611762 6.221878 4.982068 2.606486 19 O 6.544812 2.980347 7.200550 5.237173 2.665600 11 12 13 14 15 11 C 0.000000 12 H 2.660121 0.000000 13 H 4.640191 2.476525 0.000000 14 S 2.648547 4.911257 6.203218 0.000000 15 H 1.111008 2.641577 4.813074 3.081279 0.000000 16 H 1.114446 2.765079 4.892914 3.529565 1.809151 17 H 3.293752 5.075357 5.857446 2.444235 4.276201 18 O 1.422392 4.070889 5.879413 1.728256 2.049474 19 O 3.806473 6.267391 7.601815 1.461914 4.262464 16 17 18 19 16 H 0.000000 17 H 3.687423 0.000000 18 O 1.984015 2.753948 0.000000 19 O 4.475253 2.867604 2.524418 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977678 -0.998244 0.112556 2 6 0 -1.698533 -1.507492 -0.105954 3 6 0 -0.594189 -0.643445 -0.219497 4 6 0 -0.785473 0.745072 -0.100606 5 6 0 -2.079896 1.246665 0.118546 6 6 0 -3.170123 0.383855 0.223419 7 1 0 0.836194 -2.282533 -0.208596 8 1 0 -3.826807 -1.675262 0.195794 9 1 0 -1.553543 -2.583105 -0.196557 10 6 0 0.753837 -1.214256 -0.473689 11 6 0 0.331848 1.752933 -0.191782 12 1 0 -2.236242 2.321979 0.204882 13 1 0 -4.168667 0.784225 0.389886 14 16 0 1.950264 -0.230080 0.488801 15 1 0 0.354810 2.396373 0.713643 16 1 0 0.205946 2.401379 -1.089366 17 1 0 0.998708 -1.169280 -1.557349 18 8 0 1.643169 1.233902 -0.376833 19 8 0 3.295158 -0.621781 0.070446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3927124 0.6902249 0.5585207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8531548979 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000125 0.000072 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) = -0.722200640088E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 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 -0.000047367 -0.000119045 -0.000013910 2 6 0.000158702 -0.000051132 0.000003179 3 6 0.000002661 0.000103166 0.000014645 4 6 -0.000177466 -0.000076769 -0.000003087 5 6 0.000136265 0.000024017 -0.000055989 6 6 -0.000021976 0.000132393 0.000026709 7 1 0.000020759 -0.000079263 -0.000027792 8 1 0.000051590 0.000023245 0.000020666 9 1 -0.000029225 -0.000007605 0.000036346 10 6 -0.000111250 -0.000122452 0.000080008 11 6 0.000267802 0.000089480 -0.000131431 12 1 -0.000030832 0.000006006 -0.000036343 13 1 0.000028843 -0.000028804 -0.000034796 14 16 0.000001499 0.000160747 0.000008930 15 1 -0.000021032 0.000017185 0.000089249 16 1 0.000028971 -0.000004124 0.000025119 17 1 -0.000029022 -0.000024297 -0.000045083 18 8 -0.000332153 0.000020922 0.000040883 19 8 0.000103232 -0.000063673 0.000002697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332153 RMS 0.000088824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250591 RMS 0.000056539 Search for a local minimum. Step number 13 out of a maximum of 111 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 8 9 10 11 12 13 DE= -8.34D-06 DEPred=-6.07D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 2.3888D+00 2.3160D-01 Trust test= 1.37D+00 RLast= 7.72D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00074 0.00405 0.01381 0.01551 0.01603 Eigenvalues --- 0.02058 0.02068 0.02095 0.02127 0.02128 Eigenvalues --- 0.02155 0.04331 0.05170 0.05865 0.07027 Eigenvalues --- 0.07332 0.09315 0.11649 0.12009 0.12504 Eigenvalues --- 0.14668 0.16000 0.16000 0.16010 0.16050 Eigenvalues --- 0.19447 0.20960 0.22000 0.22634 0.23624 Eigenvalues --- 0.24602 0.24800 0.30530 0.31682 0.32367 Eigenvalues --- 0.32537 0.32614 0.33260 0.34375 0.34848 Eigenvalues --- 0.34961 0.34985 0.35028 0.39698 0.41183 Eigenvalues --- 0.43508 0.44782 0.45832 0.46150 0.48795 Eigenvalues --- 0.49417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.86302933D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64966 -0.32234 -0.65080 0.33128 -0.00780 Iteration 1 RMS(Cart)= 0.00765689 RMS(Int)= 0.00004897 Iteration 2 RMS(Cart)= 0.00005155 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63432 0.00000 -0.00016 0.00008 -0.00008 2.63424 R2 2.64530 0.00009 0.00018 0.00016 0.00033 2.64563 R3 2.05824 0.00003 0.00006 0.00004 0.00010 2.05834 R4 2.65844 0.00014 0.00010 0.00017 0.00027 2.65871 R5 2.05813 0.00001 -0.00008 0.00009 0.00001 2.05814 R6 2.65821 0.00003 -0.00011 0.00005 -0.00004 2.65817 R7 2.80776 0.00011 -0.00033 0.00014 -0.00019 2.80757 R8 2.65582 0.00014 0.00014 0.00024 0.00039 2.65621 R9 2.84873 0.00002 -0.00011 -0.00014 -0.00025 2.84848 R10 2.63482 0.00000 -0.00012 0.00004 -0.00008 2.63474 R11 2.05989 0.00001 -0.00003 0.00006 0.00003 2.05991 R12 2.05720 0.00002 0.00003 0.00005 0.00008 2.05728 R13 2.08579 0.00008 0.00078 -0.00032 0.00046 2.08625 R14 3.44658 0.00006 0.00008 0.00044 0.00051 3.44709 R15 2.10117 -0.00004 -0.00059 0.00005 -0.00054 2.10063 R16 2.09950 -0.00006 0.00026 -0.00025 0.00001 2.09951 R17 2.10600 0.00002 0.00053 -0.00023 0.00030 2.10630 R18 2.68793 0.00025 -0.00011 0.00063 0.00051 2.68844 R19 3.26593 0.00004 -0.00109 -0.00001 -0.00110 3.26483 R20 2.76262 -0.00007 -0.00003 -0.00004 -0.00007 2.76255 A1 2.09352 0.00000 0.00005 -0.00004 0.00000 2.09353 A2 2.09471 0.00004 0.00028 0.00010 0.00038 2.09509 A3 2.09495 -0.00004 -0.00033 -0.00006 -0.00038 2.09457 A4 2.10436 0.00001 -0.00020 0.00002 -0.00017 2.10419 A5 2.08975 0.00003 0.00046 0.00004 0.00049 2.09025 A6 2.08905 -0.00004 -0.00026 -0.00006 -0.00033 2.08872 A7 2.08599 0.00000 0.00024 0.00006 0.00028 2.08628 A8 2.08296 -0.00002 0.00088 0.00005 0.00086 2.08382 A9 2.11420 0.00002 -0.00111 -0.00010 -0.00113 2.11307 A10 2.08372 -0.00002 -0.00007 -0.00010 -0.00018 2.08353 A11 2.15801 0.00007 -0.00022 0.00035 0.00020 2.15821 A12 2.04145 -0.00005 0.00030 -0.00025 -0.00001 2.04144 A13 2.10720 0.00002 -0.00010 0.00006 -0.00002 2.10718 A14 2.09040 -0.00003 -0.00015 -0.00002 -0.00017 2.09023 A15 2.08558 0.00001 0.00025 -0.00005 0.00019 2.08577 A16 2.09154 0.00001 0.00010 0.00001 0.00010 2.09164 A17 2.09593 -0.00004 -0.00033 -0.00007 -0.00039 2.09554 A18 2.09571 0.00004 0.00023 0.00006 0.00029 2.09600 A19 1.98061 -0.00003 0.00040 -0.00018 0.00019 1.98079 A20 1.87294 -0.00009 -0.00042 -0.00095 -0.00127 1.87167 A21 1.92944 0.00009 0.00083 0.00052 0.00133 1.93077 A22 1.92472 0.00009 -0.00186 0.00124 -0.00066 1.92406 A23 1.83050 -0.00001 -0.00032 0.00010 -0.00020 1.83030 A24 1.92627 -0.00004 0.00144 -0.00072 0.00069 1.92696 A25 1.93182 0.00006 0.00019 0.00086 0.00103 1.93285 A26 1.93263 -0.00003 -0.00120 -0.00022 -0.00144 1.93119 A27 2.03444 -0.00001 0.00228 -0.00010 0.00227 2.03671 A28 1.89835 -0.00002 -0.00029 0.00009 -0.00019 1.89816 A29 1.87371 -0.00002 -0.00186 -0.00058 -0.00248 1.87123 A30 1.78410 0.00002 0.00076 -0.00012 0.00063 1.78473 A31 1.64709 0.00012 0.00198 0.00027 0.00234 1.64943 A32 1.88376 -0.00016 -0.00208 0.00024 -0.00188 1.88188 A33 1.82048 0.00001 0.00124 -0.00044 0.00078 1.82126 A34 1.99079 -0.00014 0.00256 0.00006 0.00266 1.99345 D1 -0.00226 -0.00001 -0.00017 -0.00035 -0.00052 -0.00279 D2 -3.13634 -0.00001 -0.00021 -0.00034 -0.00055 -3.13690 D3 3.13810 -0.00001 0.00000 -0.00049 -0.00049 3.13761 D4 0.00402 -0.00001 -0.00004 -0.00048 -0.00052 0.00350 D5 -0.00318 0.00002 0.00092 0.00072 0.00164 -0.00154 D6 3.13711 0.00002 0.00089 0.00076 0.00165 3.13876 D7 3.13964 0.00002 0.00074 0.00086 0.00161 3.14125 D8 -0.00325 0.00002 0.00072 0.00090 0.00161 -0.00164 D9 0.00856 -0.00002 -0.00127 -0.00066 -0.00193 0.00663 D10 -3.12485 -0.00004 -0.00240 -0.00154 -0.00392 -3.12878 D11 -3.14054 -0.00002 -0.00123 -0.00067 -0.00190 3.14074 D12 0.00923 -0.00004 -0.00236 -0.00154 -0.00389 0.00534 D13 -0.00936 0.00004 0.00195 0.00129 0.00324 -0.00612 D14 3.12974 0.00003 0.00490 0.00188 0.00677 3.13651 D15 3.12390 0.00006 0.00311 0.00218 0.00528 3.12918 D16 -0.02018 0.00006 0.00606 0.00277 0.00881 -0.01137 D17 -0.35184 -0.00003 0.00023 0.00165 0.00189 -0.34995 D18 -2.48265 -0.00007 0.00263 0.00086 0.00350 -2.47915 D19 1.69902 -0.00001 0.00066 0.00202 0.00267 1.70169 D20 2.79806 -0.00006 -0.00092 0.00076 -0.00014 2.79793 D21 0.66726 -0.00009 0.00148 -0.00002 0.00147 0.66873 D22 -1.43426 -0.00003 -0.00049 0.00113 0.00064 -1.43362 D23 0.00402 -0.00003 -0.00123 -0.00093 -0.00215 0.00187 D24 -3.13437 -0.00003 -0.00116 -0.00108 -0.00224 -3.13661 D25 -3.13524 -0.00003 -0.00398 -0.00148 -0.00545 -3.14069 D26 0.00955 -0.00003 -0.00391 -0.00162 -0.00554 0.00401 D27 -2.17436 -0.00001 -0.01561 -0.00467 -0.02030 -2.19466 D28 2.00213 -0.00001 -0.01458 -0.00521 -0.01979 1.98234 D29 -0.02684 0.00000 -0.01621 -0.00482 -0.02105 -0.04789 D30 0.96480 -0.00001 -0.01273 -0.00410 -0.01685 0.94795 D31 -1.14190 -0.00001 -0.01170 -0.00464 -0.01634 -1.15824 D32 3.11232 -0.00001 -0.01333 -0.00425 -0.01760 3.09472 D33 0.00228 0.00000 -0.00022 -0.00008 -0.00030 0.00198 D34 -3.13800 0.00000 -0.00019 -0.00011 -0.00030 -3.13831 D35 3.14069 0.00001 -0.00028 0.00006 -0.00022 3.14047 D36 0.00040 0.00000 -0.00025 0.00003 -0.00022 0.00018 D37 -1.10959 -0.00003 -0.00108 -0.00117 -0.00225 -1.11184 D38 -2.96961 -0.00006 -0.00275 -0.00084 -0.00360 -2.97320 D39 3.00832 0.00001 -0.00013 -0.00110 -0.00124 3.00708 D40 1.14830 -0.00002 -0.00180 -0.00077 -0.00258 1.14572 D41 0.99394 0.00000 0.00050 -0.00153 -0.00102 0.99292 D42 -0.86608 -0.00003 -0.00116 -0.00120 -0.00236 -0.86844 D43 -0.65579 0.00002 0.01699 0.00359 0.02056 -0.63523 D44 1.52154 0.00006 0.01736 0.00418 0.02153 1.54308 D45 -2.76556 0.00004 0.01668 0.00401 0.02066 -2.74490 D46 1.15195 0.00004 -0.00932 -0.00060 -0.00987 1.14208 D47 3.06770 -0.00009 -0.01070 -0.00034 -0.01100 3.05670 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.030552 0.001800 NO RMS Displacement 0.007658 0.001200 NO Predicted change in Energy=-3.065804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928997 -0.361732 -0.107358 2 6 0 -2.137872 -0.937968 0.279613 3 6 0 -3.277289 -0.139047 0.486748 4 6 0 -3.193621 1.251657 0.292889 5 6 0 -1.969312 1.820977 -0.097849 6 6 0 -0.843426 1.022854 -0.296076 7 1 0 -4.589338 -1.861131 0.702818 8 1 0 -0.051207 -0.987874 -0.261773 9 1 0 -2.199876 -2.014896 0.429822 10 6 0 -4.548215 -0.778454 0.914792 11 6 0 -4.355716 2.192882 0.481921 12 1 0 -1.896237 2.898542 -0.245304 13 1 0 0.100409 1.475168 -0.595713 14 16 0 -5.904686 0.085165 0.053653 15 1 0 -4.516962 2.807097 -0.429723 16 1 0 -4.173548 2.873870 1.345294 17 1 0 -4.675259 -0.698418 2.016208 18 8 0 -5.606205 1.604615 0.819842 19 8 0 -7.166037 -0.371860 0.634346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393978 0.000000 3 C 2.432494 1.406929 0.000000 4 C 2.809225 2.430892 1.406641 0.000000 5 C 2.417967 2.789743 2.427808 1.405608 0.000000 6 C 1.400006 2.419056 2.808295 2.433649 1.394243 7 H 4.037657 2.653491 2.175714 3.435915 4.589501 8 H 1.089226 2.156330 3.418830 3.898450 3.405238 9 H 2.153287 1.089120 2.163994 3.417111 3.878855 10 C 3.783806 2.497729 1.485704 2.518540 3.799109 11 C 4.314592 3.842132 2.569226 1.507349 2.483822 12 H 3.403523 3.879785 3.416161 2.164506 1.090059 13 H 2.161566 3.405777 3.896955 3.419094 2.156664 14 S 4.998312 3.909826 2.672275 2.961048 4.303854 15 H 4.797801 4.493187 3.325127 2.166285 2.751925 16 H 4.806915 4.450815 3.258535 2.167807 2.837234 17 H 4.319418 3.084068 2.146267 2.994640 4.258959 18 O 5.157761 4.334271 2.928337 2.494558 3.757121 19 O 6.280995 5.072352 3.898506 4.304938 5.687758 6 7 8 9 10 6 C 0.000000 7 H 4.831875 0.000000 8 H 2.161439 4.720979 0.000000 9 H 3.405116 2.409917 2.479890 0.000000 10 C 4.293761 1.103998 4.653090 2.697903 0.000000 11 C 3.782912 4.066742 5.403618 4.728187 3.008866 12 H 2.151556 5.550334 4.302166 4.968890 4.679649 13 H 1.088666 5.900067 2.490196 4.303903 5.382392 14 S 5.159256 2.437134 5.959372 4.275204 1.824119 15 H 4.086105 4.804190 5.862847 5.418424 3.829475 16 H 4.148502 4.796446 5.872770 5.351028 3.696645 17 H 4.795037 1.756211 5.162832 3.221375 1.111603 18 O 4.926234 3.613739 6.224861 4.985584 2.609095 19 O 6.541126 2.976911 7.197452 5.234898 2.664012 11 12 13 14 15 11 C 0.000000 12 H 2.660047 0.000000 13 H 4.640416 2.476969 0.000000 14 S 2.650507 4.906335 6.197979 0.000000 15 H 1.111015 2.628797 4.808503 3.093274 0.000000 16 H 1.114605 2.777905 4.898018 3.527329 1.809165 17 H 3.288732 5.076960 5.861195 2.444813 4.277414 18 O 1.422663 4.070952 5.880986 1.727676 2.047883 19 O 3.807760 6.264193 7.597750 1.461877 4.272658 16 17 18 19 16 H 0.000000 17 H 3.669207 0.000000 18 O 1.984847 2.757156 0.000000 19 O 4.471600 2.867081 2.524666 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977049 -0.997961 0.113268 2 6 0 -1.698808 -1.507364 -0.109852 3 6 0 -0.594217 -0.643418 -0.223537 4 6 0 -0.784514 0.745024 -0.102467 5 6 0 -2.078066 1.246655 0.122972 6 6 0 -3.168269 0.384062 0.229294 7 1 0 0.836883 -2.282197 -0.214359 8 1 0 -3.826765 -1.674361 0.196204 9 1 0 -1.554199 -2.582727 -0.204006 10 6 0 0.754122 -1.213258 -0.477667 11 6 0 0.331778 1.753036 -0.201988 12 1 0 -2.233376 2.321820 0.213125 13 1 0 -4.166124 0.784096 0.400914 14 16 0 1.947575 -0.230592 0.490552 15 1 0 0.349614 2.410166 0.693678 16 1 0 0.208385 2.387815 -1.109827 17 1 0 1.001379 -1.166228 -1.560401 18 8 0 1.646397 1.236210 -0.371219 19 8 0 3.292745 -0.624906 0.075681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3889677 0.6907024 0.5589000 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8504754137 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000097 0.000145 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) = -0.722243028999E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9979 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 -0.000064005 -0.000049806 0.000003215 2 6 0.000069040 0.000028829 -0.000010159 3 6 0.000023139 0.000105625 -0.000004845 4 6 -0.000083767 -0.000097255 0.000021231 5 6 0.000070491 -0.000033489 -0.000026496 6 6 -0.000053877 0.000061326 0.000027254 7 1 0.000044437 0.000024252 0.000005915 8 1 0.000005284 0.000012000 0.000016439 9 1 -0.000005696 -0.000000375 0.000010741 10 6 0.000007453 -0.000146625 -0.000027970 11 6 0.000222014 0.000147663 -0.000105711 12 1 -0.000010176 -0.000003399 -0.000014848 13 1 -0.000002769 -0.000011050 -0.000015154 14 16 0.000007876 0.000033498 -0.000007911 15 1 -0.000012887 -0.000016631 0.000059728 16 1 -0.000004072 -0.000022029 -0.000006445 17 1 -0.000034334 0.000009679 0.000010339 18 8 -0.000168590 -0.000066254 0.000066419 19 8 -0.000009562 0.000024041 -0.000001742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222014 RMS 0.000060509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172942 RMS 0.000029174 Search for a local minimum. Step number 14 out of a maximum of 111 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 9 10 11 12 13 14 DE= -4.24D-06 DEPred=-3.07D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 2.3888D+00 1.9025D-01 Trust test= 1.38D+00 RLast= 6.34D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00385 0.01110 0.01544 0.01594 Eigenvalues --- 0.02047 0.02059 0.02095 0.02124 0.02128 Eigenvalues --- 0.02152 0.04336 0.05418 0.05935 0.06999 Eigenvalues --- 0.07319 0.09316 0.11548 0.12011 0.12474 Eigenvalues --- 0.14587 0.15989 0.16000 0.16005 0.16024 Eigenvalues --- 0.18798 0.20510 0.22000 0.22637 0.23525 Eigenvalues --- 0.24543 0.24759 0.30413 0.31590 0.32351 Eigenvalues --- 0.32594 0.32639 0.33352 0.34471 0.34850 Eigenvalues --- 0.34961 0.34994 0.35025 0.39443 0.41173 Eigenvalues --- 0.43228 0.44779 0.45825 0.45946 0.48919 Eigenvalues --- 0.49919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.09431766D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80614 -1.13042 -0.01519 0.58432 -0.24485 Iteration 1 RMS(Cart)= 0.00289057 RMS(Int)= 0.00001711 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00001672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 -0.00007 -0.00004 -0.00020 -0.00024 2.63400 R2 2.64563 0.00000 0.00013 -0.00006 0.00008 2.64570 R3 2.05834 0.00000 0.00004 -0.00005 -0.00001 2.05833 R4 2.65871 0.00000 0.00006 0.00000 0.00005 2.65876 R5 2.05814 0.00000 0.00005 -0.00003 0.00002 2.05816 R6 2.65817 -0.00006 -0.00006 -0.00015 -0.00022 2.65794 R7 2.80757 0.00002 -0.00007 0.00019 0.00011 2.80769 R8 2.65621 0.00002 0.00016 -0.00003 0.00013 2.65634 R9 2.84848 -0.00003 -0.00022 0.00002 -0.00020 2.84827 R10 2.63474 -0.00007 -0.00007 -0.00018 -0.00025 2.63449 R11 2.05991 0.00000 0.00003 -0.00003 0.00000 2.05992 R12 2.05728 0.00000 0.00004 -0.00004 0.00000 2.05728 R13 2.08625 -0.00003 -0.00017 0.00001 -0.00016 2.08609 R14 3.44709 0.00005 0.00037 0.00002 0.00039 3.44748 R15 2.10063 0.00001 -0.00005 0.00002 -0.00002 2.10060 R16 2.09951 -0.00006 -0.00020 -0.00009 -0.00029 2.09923 R17 2.10630 -0.00002 -0.00015 0.00010 -0.00005 2.10625 R18 2.68844 0.00017 0.00051 0.00018 0.00070 2.68914 R19 3.26483 0.00001 -0.00016 0.00010 -0.00005 3.26478 R20 2.76255 0.00000 -0.00006 0.00005 -0.00001 2.76254 A1 2.09353 0.00000 -0.00004 0.00002 -0.00002 2.09351 A2 2.09509 0.00001 0.00013 0.00001 0.00014 2.09522 A3 2.09457 -0.00001 -0.00009 -0.00003 -0.00012 2.09445 A4 2.10419 0.00001 0.00001 0.00000 0.00000 2.10419 A5 2.09025 0.00001 0.00012 0.00000 0.00013 2.09037 A6 2.08872 -0.00001 -0.00013 0.00000 -0.00012 2.08860 A7 2.08628 0.00000 0.00008 -0.00003 0.00006 2.08633 A8 2.08382 -0.00003 -0.00007 0.00007 0.00005 2.08387 A9 2.11307 0.00003 -0.00001 -0.00004 -0.00010 2.11297 A10 2.08353 -0.00001 -0.00010 0.00002 -0.00007 2.08347 A11 2.15821 0.00005 0.00038 -0.00009 0.00024 2.15845 A12 2.04144 -0.00004 -0.00029 0.00007 -0.00018 2.04126 A13 2.10718 0.00001 0.00005 -0.00002 0.00002 2.10720 A14 2.09023 -0.00001 -0.00006 -0.00002 -0.00008 2.09015 A15 2.08577 0.00000 0.00001 0.00004 0.00006 2.08583 A16 2.09164 0.00000 0.00000 0.00001 0.00001 2.09166 A17 2.09554 -0.00001 -0.00010 -0.00003 -0.00013 2.09540 A18 2.09600 0.00001 0.00010 0.00002 0.00012 2.09612 A19 1.98079 -0.00002 -0.00032 0.00017 -0.00012 1.98067 A20 1.87167 -0.00004 -0.00051 -0.00038 -0.00096 1.87071 A21 1.93077 0.00004 0.00047 0.00016 0.00065 1.93142 A22 1.92406 0.00006 0.00071 -0.00002 0.00071 1.92477 A23 1.83030 0.00000 0.00009 0.00004 0.00012 1.83042 A24 1.92696 -0.00003 -0.00043 0.00005 -0.00036 1.92660 A25 1.93285 0.00004 0.00076 0.00004 0.00081 1.93366 A26 1.93119 0.00000 -0.00037 0.00004 -0.00031 1.93088 A27 2.03671 -0.00004 0.00018 -0.00023 -0.00010 2.03661 A28 1.89816 -0.00001 0.00005 0.00002 0.00006 1.89822 A29 1.87123 -0.00001 -0.00066 0.00002 -0.00061 1.87062 A30 1.78473 0.00001 -0.00004 0.00012 0.00008 1.78481 A31 1.64943 0.00003 0.00071 -0.00056 0.00011 1.64954 A32 1.88188 0.00001 -0.00021 0.00027 0.00008 1.88196 A33 1.82126 -0.00002 -0.00018 0.00002 -0.00014 1.82112 A34 1.99345 -0.00005 0.00023 -0.00027 -0.00006 1.99339 D1 -0.00279 0.00000 -0.00034 -0.00007 -0.00041 -0.00320 D2 -3.13690 0.00000 -0.00031 -0.00015 -0.00047 -3.13736 D3 3.13761 0.00000 -0.00047 0.00004 -0.00043 3.13718 D4 0.00350 -0.00001 -0.00044 -0.00004 -0.00049 0.00301 D5 -0.00154 0.00001 0.00081 0.00017 0.00098 -0.00056 D6 3.13876 0.00001 0.00080 0.00037 0.00117 3.13992 D7 3.14125 0.00001 0.00094 0.00006 0.00100 -3.14094 D8 -0.00164 0.00001 0.00093 0.00026 0.00119 -0.00046 D9 0.00663 -0.00001 -0.00082 -0.00021 -0.00103 0.00560 D10 -3.12878 -0.00002 -0.00170 -0.00035 -0.00206 -3.13084 D11 3.14074 -0.00001 -0.00084 -0.00013 -0.00097 3.13978 D12 0.00534 -0.00002 -0.00173 -0.00027 -0.00200 0.00334 D13 -0.00612 0.00002 0.00149 0.00039 0.00188 -0.00424 D14 3.13651 0.00002 0.00235 0.00077 0.00312 3.13963 D15 3.12918 0.00002 0.00239 0.00053 0.00293 3.13211 D16 -0.01137 0.00003 0.00325 0.00091 0.00417 -0.00720 D17 -0.34995 0.00000 0.00051 0.00013 0.00064 -0.34932 D18 -2.47915 -0.00003 0.00018 0.00032 0.00049 -2.47865 D19 1.70169 0.00001 0.00074 0.00041 0.00116 1.70285 D20 2.79793 0.00000 -0.00039 -0.00001 -0.00041 2.79751 D21 0.66873 -0.00004 -0.00072 0.00018 -0.00055 0.66818 D22 -1.43362 0.00001 -0.00016 0.00026 0.00011 -1.43351 D23 0.00187 -0.00001 -0.00103 -0.00029 -0.00133 0.00054 D24 -3.13661 -0.00001 -0.00114 -0.00023 -0.00137 -3.13798 D25 -3.14069 -0.00002 -0.00184 -0.00065 -0.00249 3.14000 D26 0.00401 -0.00002 -0.00195 -0.00059 -0.00253 0.00148 D27 -2.19466 0.00000 -0.00517 -0.00083 -0.00599 -2.20065 D28 1.98234 -0.00002 -0.00549 -0.00090 -0.00639 1.97594 D29 -0.04789 -0.00001 -0.00528 -0.00094 -0.00621 -0.05410 D30 0.94795 0.00000 -0.00433 -0.00046 -0.00477 0.94317 D31 -1.15824 -0.00002 -0.00465 -0.00053 -0.00518 -1.16342 D32 3.09472 0.00000 -0.00444 -0.00057 -0.00499 3.08972 D33 0.00198 0.00000 -0.00012 0.00001 -0.00010 0.00188 D34 -3.13831 0.00000 -0.00011 -0.00019 -0.00029 -3.13860 D35 3.14047 0.00000 -0.00001 -0.00005 -0.00006 3.14041 D36 0.00018 0.00000 0.00000 -0.00024 -0.00025 -0.00007 D37 -1.11184 0.00000 -0.00041 -0.00096 -0.00138 -1.11322 D38 -2.97320 0.00001 -0.00044 -0.00084 -0.00128 -2.97448 D39 3.00708 0.00001 -0.00013 -0.00091 -0.00104 3.00604 D40 1.14572 0.00002 -0.00016 -0.00079 -0.00094 1.14478 D41 0.99292 0.00000 -0.00040 -0.00098 -0.00139 0.99153 D42 -0.86844 0.00000 -0.00043 -0.00085 -0.00129 -0.86973 D43 -0.63523 0.00000 0.00428 -0.00016 0.00413 -0.63110 D44 1.54308 0.00001 0.00489 -0.00026 0.00464 1.54772 D45 -2.74490 0.00001 0.00467 -0.00017 0.00451 -2.74039 D46 1.14208 0.00002 -0.00152 0.00106 -0.00049 1.14159 D47 3.05670 0.00004 -0.00156 0.00117 -0.00040 3.05629 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010652 0.001800 NO RMS Displacement 0.002891 0.001200 NO Predicted change in Energy=-4.045714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928960 -0.361693 -0.106734 2 6 0 -2.137307 -0.937769 0.281668 3 6 0 -3.277041 -0.139005 0.487854 4 6 0 -3.193857 1.251439 0.292786 5 6 0 -1.970164 1.820530 -0.100454 6 6 0 -0.844257 1.022587 -0.298368 7 1 0 -4.588729 -1.861279 0.703593 8 1 0 -0.050759 -0.987518 -0.260042 9 1 0 -2.198894 -2.014467 0.433754 10 6 0 -4.548282 -0.778548 0.914966 11 6 0 -4.355046 2.193086 0.484405 12 1 0 -1.897796 2.897839 -0.250120 13 1 0 0.099030 1.474576 -0.600212 14 16 0 -5.903093 0.085433 0.051140 15 1 0 -4.515517 2.811299 -0.424485 16 1 0 -4.172805 2.870111 1.350841 17 1 0 -4.677408 -0.697738 2.016069 18 8 0 -5.606776 1.604540 0.818781 19 8 0 -7.165733 -0.371976 0.628710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393851 0.000000 3 C 2.432407 1.406958 0.000000 4 C 2.809194 2.430855 1.406523 0.000000 5 C 2.417900 2.789653 2.427717 1.405676 0.000000 6 C 1.400046 2.418970 2.808181 2.433610 1.394113 7 H 4.037238 2.653368 2.175613 3.435614 4.589018 8 H 1.089219 2.156295 3.418804 3.898412 3.405102 9 H 2.153258 1.089129 2.163951 3.417012 3.878775 10 C 3.783798 2.497843 1.485764 2.518417 3.799075 11 C 4.314441 3.842099 2.569194 1.507241 2.483650 12 H 3.403491 3.879697 3.416042 2.164521 1.090060 13 H 2.161520 3.405631 3.896843 3.419114 2.156619 14 S 4.996683 3.909122 2.671562 2.959379 4.301334 15 H 4.799191 4.495559 3.327233 2.166662 2.750535 16 H 4.805373 4.448184 3.256059 2.167468 2.838927 17 H 4.320888 3.085106 2.146777 2.994982 4.260341 18 O 5.157965 4.334633 2.928674 2.494700 3.757205 19 O 6.279993 5.072044 3.898210 4.303966 5.686185 6 7 8 9 10 6 C 0.000000 7 H 4.831323 0.000000 8 H 2.161396 4.720722 0.000000 9 H 3.405106 2.409894 2.480013 0.000000 10 C 4.293725 1.103911 4.653174 2.697904 0.000000 11 C 3.782650 4.067004 5.403456 4.728114 3.008876 12 H 2.151474 5.549764 4.302051 4.968812 4.679564 13 H 1.088666 5.899399 2.489992 4.303831 5.382364 14 S 5.156767 2.437814 5.958010 4.275169 1.824328 15 H 4.085774 4.807380 5.864480 5.421377 3.831736 16 H 4.148791 4.793534 5.870904 5.347567 3.693736 17 H 4.796789 1.756213 5.164353 3.221883 1.111590 18 O 4.926285 3.614082 6.225107 4.985892 2.609362 19 O 6.539522 2.977344 7.196640 5.235004 2.664262 11 12 13 14 15 11 C 0.000000 12 H 2.659752 0.000000 13 H 4.640199 2.477005 0.000000 14 S 2.650730 4.903345 6.195116 0.000000 15 H 1.110864 2.624949 4.807469 3.095469 0.000000 16 H 1.114578 2.781998 4.899255 3.526691 1.809059 17 H 3.287366 5.078388 5.863295 2.444711 4.277365 18 O 1.423032 4.070835 5.881042 1.727647 2.047638 19 O 3.807930 6.262204 7.595840 1.461872 4.273886 16 17 18 19 16 H 0.000000 17 H 3.664246 0.000000 18 O 1.985202 2.756394 0.000000 19 O 4.471043 2.867516 2.524499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976801 -0.997494 0.113120 2 6 0 -1.699098 -1.507053 -0.111924 3 6 0 -0.594205 -0.643392 -0.225187 4 6 0 -0.783883 0.744914 -0.102967 5 6 0 -2.076929 1.246680 0.125480 6 6 0 -3.167218 0.384436 0.232036 7 1 0 0.836264 -2.282590 -0.216053 8 1 0 -3.826890 -1.673504 0.195330 9 1 0 -1.554904 -2.582320 -0.207907 10 6 0 0.754160 -1.213553 -0.478807 11 6 0 0.331895 1.753006 -0.205762 12 1 0 -2.231574 2.321756 0.217830 13 1 0 -4.164632 0.784442 0.406263 14 16 0 1.946175 -0.230583 0.491265 15 1 0 0.349491 2.414089 0.686806 16 1 0 0.208757 2.383605 -1.116512 17 1 0 1.002974 -1.165793 -1.561139 18 8 0 1.647210 1.235891 -0.371775 19 8 0 3.292064 -0.625344 0.079176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3878361 0.6909367 0.5591429 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8583319413 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000035 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722249957215E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9979 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 0.000001311 -0.000039459 0.000000151 2 6 0.000016070 -0.000024886 -0.000000010 3 6 -0.000046790 0.000025401 0.000023968 4 6 -0.000026517 -0.000021239 0.000006370 5 6 0.000030076 0.000017019 -0.000010676 6 6 0.000007608 0.000038363 -0.000007882 7 1 0.000007055 0.000012419 -0.000007004 8 1 0.000004724 -0.000000459 0.000003541 9 1 -0.000002368 -0.000003551 0.000003760 10 6 0.000023231 -0.000025334 -0.000012266 11 6 0.000007505 0.000032128 -0.000015048 12 1 -0.000004209 0.000003616 -0.000001207 13 1 0.000003447 -0.000000394 -0.000002046 14 16 -0.000001315 -0.000005699 0.000008749 15 1 -0.000004420 -0.000004153 0.000008642 16 1 -0.000007627 -0.000009239 0.000000358 17 1 0.000000548 0.000003502 -0.000001441 18 8 -0.000002028 -0.000016316 0.000004059 19 8 -0.000006302 0.000018280 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046790 RMS 0.000015673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045680 RMS 0.000009013 Search for a local minimum. Step number 15 out of a maximum of 111 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 9 10 11 12 13 14 15 DE= -6.93D-07 DEPred=-4.05D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.83D-02 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.00364 0.00925 0.01535 0.01604 Eigenvalues --- 0.02039 0.02059 0.02095 0.02120 0.02129 Eigenvalues --- 0.02151 0.04306 0.05062 0.05875 0.06991 Eigenvalues --- 0.07317 0.09305 0.11255 0.11883 0.12385 Eigenvalues --- 0.15118 0.15981 0.16000 0.16004 0.16021 Eigenvalues --- 0.18704 0.20509 0.22000 0.22639 0.23421 Eigenvalues --- 0.24272 0.24707 0.30539 0.31492 0.32137 Eigenvalues --- 0.32586 0.32603 0.33344 0.34480 0.34851 Eigenvalues --- 0.34960 0.34999 0.35037 0.38319 0.41162 Eigenvalues --- 0.42605 0.44768 0.45598 0.45838 0.49056 Eigenvalues --- 0.51167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.75831347D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99697 0.10780 -0.15301 0.00861 0.03962 Iteration 1 RMS(Cart)= 0.00070278 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.00001 -0.00002 0.00000 -0.00002 2.63398 R2 2.64570 0.00005 0.00003 0.00009 0.00012 2.64582 R3 2.05833 0.00000 0.00001 0.00000 0.00001 2.05834 R4 2.65876 0.00003 0.00004 0.00006 0.00011 2.65887 R5 2.05816 0.00000 0.00001 0.00001 0.00001 2.05817 R6 2.65794 0.00000 -0.00001 -0.00003 -0.00004 2.65791 R7 2.80769 -0.00002 0.00005 -0.00009 -0.00005 2.80764 R8 2.65634 0.00004 0.00004 0.00008 0.00012 2.65646 R9 2.84827 0.00001 -0.00001 0.00000 0.00000 2.84827 R10 2.63449 0.00001 -0.00002 0.00001 -0.00002 2.63448 R11 2.05992 0.00000 0.00000 0.00001 0.00001 2.05993 R12 2.05728 0.00000 0.00001 0.00000 0.00001 2.05729 R13 2.08609 -0.00001 0.00002 -0.00003 -0.00001 2.08608 R14 3.44748 0.00001 0.00004 0.00000 0.00004 3.44752 R15 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 R16 2.09923 -0.00001 -0.00005 -0.00001 -0.00006 2.09917 R17 2.10625 -0.00001 -0.00001 0.00000 -0.00002 2.10623 R18 2.68914 0.00001 0.00009 -0.00005 0.00005 2.68919 R19 3.26478 -0.00001 0.00003 -0.00010 -0.00008 3.26470 R20 2.76254 0.00000 0.00000 0.00000 0.00000 2.76254 A1 2.09351 0.00000 -0.00001 0.00000 -0.00001 2.09350 A2 2.09522 0.00000 0.00004 0.00000 0.00004 2.09526 A3 2.09445 0.00000 -0.00003 0.00000 -0.00003 2.09442 A4 2.10419 0.00000 0.00002 0.00000 0.00002 2.10421 A5 2.09037 0.00000 0.00002 0.00001 0.00003 2.09040 A6 2.08860 0.00000 -0.00004 -0.00001 -0.00005 2.08855 A7 2.08633 0.00000 -0.00001 0.00000 -0.00001 2.08632 A8 2.08387 -0.00002 -0.00011 -0.00010 -0.00023 2.08365 A9 2.11297 0.00001 0.00013 0.00010 0.00024 2.11321 A10 2.08347 0.00000 -0.00001 0.00001 0.00000 2.08347 A11 2.15845 0.00000 0.00007 -0.00004 0.00007 2.15852 A12 2.04126 0.00000 -0.00007 0.00002 -0.00007 2.04120 A13 2.10720 0.00000 0.00002 -0.00001 0.00002 2.10722 A14 2.09015 0.00000 -0.00003 -0.00002 -0.00005 2.09010 A15 2.08583 0.00000 0.00001 0.00003 0.00004 2.08586 A16 2.09166 0.00000 -0.00001 -0.00001 -0.00002 2.09164 A17 2.09540 0.00000 -0.00003 0.00000 -0.00003 2.09538 A18 2.09612 0.00000 0.00004 0.00001 0.00004 2.09617 A19 1.98067 0.00000 -0.00012 -0.00007 -0.00020 1.98047 A20 1.87071 0.00000 0.00015 0.00012 0.00028 1.87099 A21 1.93142 0.00000 0.00002 -0.00003 -0.00001 1.93141 A22 1.92477 0.00000 0.00002 -0.00012 -0.00011 1.92466 A23 1.83042 0.00000 0.00001 0.00006 0.00007 1.83049 A24 1.92660 0.00000 -0.00009 0.00004 -0.00005 1.92654 A25 1.93366 0.00001 0.00010 0.00008 0.00016 1.93383 A26 1.93088 0.00000 -0.00001 0.00001 -0.00001 1.93087 A27 2.03661 -0.00001 -0.00012 -0.00004 -0.00012 2.03649 A28 1.89822 0.00000 -0.00002 0.00007 0.00005 1.89827 A29 1.87062 0.00000 0.00008 -0.00003 0.00003 1.87065 A30 1.78481 0.00000 -0.00003 -0.00008 -0.00012 1.78469 A31 1.64954 0.00000 0.00018 0.00002 0.00022 1.64976 A32 1.88196 0.00002 -0.00013 0.00014 -0.00001 1.88195 A33 1.82112 -0.00001 0.00006 -0.00017 -0.00011 1.82101 A34 1.99339 0.00000 -0.00028 0.00019 -0.00005 1.99334 D1 -0.00320 0.00000 -0.00004 -0.00003 -0.00007 -0.00327 D2 -3.13736 0.00000 -0.00005 0.00001 -0.00004 -3.13740 D3 3.13718 0.00000 -0.00006 -0.00007 -0.00014 3.13705 D4 0.00301 0.00000 -0.00007 -0.00003 -0.00010 0.00291 D5 -0.00056 0.00000 0.00016 0.00007 0.00023 -0.00032 D6 3.13992 0.00000 0.00017 0.00000 0.00017 3.14009 D7 -3.14094 0.00000 0.00018 0.00012 0.00030 -3.14064 D8 -0.00046 0.00000 0.00019 0.00004 0.00023 -0.00022 D9 0.00560 0.00000 -0.00020 -0.00005 -0.00025 0.00535 D10 -3.13084 0.00000 -0.00028 -0.00010 -0.00038 -3.13122 D11 3.13978 0.00000 -0.00019 -0.00009 -0.00028 3.13950 D12 0.00334 0.00000 -0.00027 -0.00014 -0.00042 0.00292 D13 -0.00424 0.00000 0.00032 0.00008 0.00040 -0.00384 D14 3.13963 0.00000 0.00039 0.00021 0.00061 3.14024 D15 3.13211 0.00000 0.00040 0.00013 0.00054 3.13265 D16 -0.00720 0.00000 0.00047 0.00026 0.00074 -0.00646 D17 -0.34932 0.00000 -0.00089 -0.00035 -0.00124 -0.35056 D18 -2.47865 -0.00001 -0.00095 -0.00024 -0.00118 -2.47983 D19 1.70285 0.00000 -0.00094 -0.00034 -0.00128 1.70157 D20 2.79751 0.00000 -0.00098 -0.00041 -0.00138 2.79613 D21 0.66818 -0.00001 -0.00103 -0.00030 -0.00132 0.66686 D22 -1.43351 0.00000 -0.00102 -0.00040 -0.00142 -1.43493 D23 0.00054 0.00000 -0.00021 -0.00003 -0.00024 0.00030 D24 -3.13798 0.00000 -0.00023 0.00001 -0.00022 -3.13820 D25 3.14000 0.00000 -0.00027 -0.00016 -0.00043 3.13957 D26 0.00148 0.00000 -0.00030 -0.00011 -0.00041 0.00107 D27 -2.20065 0.00000 0.00048 -0.00016 0.00031 -2.20034 D28 1.97594 -0.00001 0.00045 -0.00030 0.00015 1.97609 D29 -0.05410 0.00000 0.00058 -0.00018 0.00040 -0.05370 D30 0.94317 0.00000 0.00054 -0.00003 0.00051 0.94368 D31 -1.16342 -0.00001 0.00052 -0.00017 0.00035 -1.16307 D32 3.08972 0.00000 0.00065 -0.00005 0.00060 3.09033 D33 0.00188 0.00000 -0.00004 -0.00004 -0.00008 0.00180 D34 -3.13860 0.00000 -0.00004 0.00003 -0.00001 -3.13861 D35 3.14041 0.00000 -0.00001 -0.00009 -0.00010 3.14032 D36 -0.00007 0.00000 -0.00002 -0.00001 -0.00003 -0.00010 D37 -1.11322 0.00001 0.00058 0.00030 0.00088 -1.11234 D38 -2.97448 0.00001 0.00048 0.00045 0.00092 -2.97356 D39 3.00604 0.00000 0.00062 0.00039 0.00101 3.00705 D40 1.14478 0.00001 0.00052 0.00053 0.00105 1.14583 D41 0.99153 0.00000 0.00065 0.00036 0.00101 0.99254 D42 -0.86973 0.00000 0.00054 0.00051 0.00105 -0.86868 D43 -0.63110 0.00000 -0.00082 0.00010 -0.00072 -0.63183 D44 1.54772 0.00000 -0.00071 0.00014 -0.00056 1.54715 D45 -2.74039 0.00000 -0.00072 0.00017 -0.00055 -2.74094 D46 1.14159 0.00000 0.00030 -0.00017 0.00014 1.14173 D47 3.05629 0.00002 0.00022 -0.00005 0.00018 3.05647 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003730 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-5.149031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928825 -0.361654 -0.106229 2 6 0 -2.137209 -0.937698 0.282071 3 6 0 -3.277121 -0.138956 0.487742 4 6 0 -3.193942 1.251450 0.292534 5 6 0 -1.970201 1.820528 -0.100803 6 6 0 -0.844219 1.022622 -0.298385 7 1 0 -4.588724 -1.861321 0.701619 8 1 0 -0.050478 -0.987413 -0.259012 9 1 0 -2.198766 -2.014352 0.434533 10 6 0 -4.548353 -0.778847 0.914275 11 6 0 -4.355004 2.193224 0.484302 12 1 0 -1.897943 2.897808 -0.250767 13 1 0 0.099076 1.474555 -0.600305 14 16 0 -5.903526 0.085854 0.051694 15 1 0 -4.515949 2.811199 -0.424628 16 1 0 -4.172438 2.870416 1.350527 17 1 0 -4.677323 -0.699279 2.015485 18 8 0 -5.606554 1.604701 0.819505 19 8 0 -7.165894 -0.371389 0.629994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393841 0.000000 3 C 2.432465 1.407014 0.000000 4 C 2.809247 2.430877 1.406504 0.000000 5 C 2.417935 2.789676 2.427756 1.405740 0.000000 6 C 1.400108 2.419009 2.808250 2.433669 1.394105 7 H 4.036890 2.653117 2.175451 3.435421 4.588742 8 H 1.089225 2.156313 3.418880 3.898471 3.405128 9 H 2.153273 1.089136 2.163975 3.417017 3.878805 10 C 3.783710 2.497706 1.485740 2.518551 3.799210 11 C 4.314490 3.842159 2.569223 1.507242 2.483654 12 H 3.403553 3.879726 3.416060 2.164552 1.090066 13 H 2.161563 3.405660 3.896918 3.419197 2.156643 14 S 4.997284 3.909716 2.671831 2.959470 4.301557 15 H 4.799565 4.495782 3.327240 2.166758 2.750840 16 H 4.805147 4.448088 3.256119 2.167454 2.838745 17 H 4.320520 3.084436 2.146748 2.995717 4.261057 18 O 5.157972 4.334626 2.928595 2.494630 3.757208 19 O 6.280377 5.072419 3.898309 4.303939 5.686280 6 7 8 9 10 6 C 0.000000 7 H 4.830989 0.000000 8 H 2.161439 4.720403 0.000000 9 H 3.405170 2.409700 2.480070 0.000000 10 C 4.293768 1.103904 4.653061 2.697626 0.000000 11 C 3.782660 4.067086 5.403509 4.728164 3.009230 12 H 2.151493 5.549474 4.302109 4.968848 4.679721 13 H 1.088671 5.899029 2.490007 4.303887 5.382413 14 S 5.157196 2.437745 5.958742 4.275825 1.824348 15 H 4.086140 4.806888 5.864922 5.421571 3.831728 16 H 4.148529 4.794133 5.870606 5.347465 3.694421 17 H 4.797043 1.756256 5.163724 3.220570 1.111588 18 O 4.926289 3.614303 6.225129 4.985856 2.609611 19 O 6.539780 2.977722 7.197149 5.235445 2.664274 11 12 13 14 15 11 C 0.000000 12 H 2.659683 0.000000 13 H 4.640225 2.477077 0.000000 14 S 2.650675 4.903393 6.195549 0.000000 15 H 1.110833 2.625202 4.807903 3.095118 0.000000 16 H 1.114569 2.781766 4.898980 3.526672 1.809056 17 H 3.288614 5.079359 5.863608 2.444684 4.278276 18 O 1.423060 4.070799 5.881072 1.727605 2.047663 19 O 3.807830 6.262164 7.596113 1.461874 4.273559 16 17 18 19 16 H 0.000000 17 H 3.666033 0.000000 18 O 1.985121 2.757201 0.000000 19 O 4.470933 2.867069 2.524359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977056 -0.997353 0.112644 2 6 0 -1.699348 -1.507010 -0.112091 3 6 0 -0.594253 -0.643446 -0.224824 4 6 0 -0.783839 0.744860 -0.102679 5 6 0 -2.076926 1.246752 0.125654 6 6 0 -3.167336 0.384631 0.231875 7 1 0 0.835790 -2.282786 -0.213468 8 1 0 -3.827296 -1.673246 0.194318 9 1 0 -1.555221 -2.582274 -0.208286 10 6 0 0.754038 -1.214078 -0.477634 11 6 0 0.331915 1.752959 -0.205665 12 1 0 -2.231417 2.321843 0.218146 13 1 0 -4.164748 0.784689 0.406019 14 16 0 1.946488 -0.230375 0.491198 15 1 0 0.349950 2.413962 0.686916 16 1 0 0.208568 2.383594 -1.116351 17 1 0 1.002903 -1.167742 -1.560014 18 8 0 1.647120 1.235693 -0.372309 19 8 0 3.292192 -0.625183 0.078543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880344 0.6908743 0.5590880 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8548179214 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000010 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250460132E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9979 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 -0.000010046 -0.000006912 0.000004399 2 6 0.000020152 -0.000000869 -0.000004426 3 6 -0.000010291 0.000029153 -0.000002435 4 6 0.000006128 -0.000011420 0.000001823 5 6 0.000013358 -0.000007741 -0.000002349 6 6 -0.000010837 0.000009746 0.000002582 7 1 -0.000003188 0.000001954 -0.000002613 8 1 -0.000001676 0.000001912 -0.000000461 9 1 0.000000213 0.000000902 -0.000000662 10 6 -0.000000891 -0.000002263 0.000004095 11 6 -0.000012186 0.000003353 -0.000003093 12 1 -0.000002386 -0.000001704 0.000000600 13 1 -0.000002457 -0.000001999 -0.000000196 14 16 0.000005440 -0.000011218 -0.000005215 15 1 0.000002937 -0.000002231 -0.000000710 16 1 -0.000000159 -0.000000616 0.000001722 17 1 0.000001175 0.000001556 0.000001410 18 8 0.000013358 -0.000011059 0.000005131 19 8 -0.000008643 0.000009457 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029153 RMS 0.000007407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016006 RMS 0.000004212 Search for a local minimum. Step number 16 out of a maximum of 111 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 9 10 11 12 13 14 15 16 DE= -5.03D-08 DEPred=-5.15D-08 R= 9.77D-01 Trust test= 9.77D-01 RLast= 4.62D-03 DXMaxT set to 1.42D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00393 0.00880 0.01524 0.01601 Eigenvalues --- 0.02038 0.02059 0.02097 0.02120 0.02129 Eigenvalues --- 0.02160 0.04308 0.04708 0.05857 0.07002 Eigenvalues --- 0.07335 0.09327 0.11462 0.11825 0.12491 Eigenvalues --- 0.14677 0.15921 0.16000 0.16001 0.16015 Eigenvalues --- 0.19022 0.20571 0.22000 0.22631 0.23392 Eigenvalues --- 0.24443 0.24706 0.30683 0.31673 0.32064 Eigenvalues --- 0.32585 0.32593 0.33254 0.34837 0.34866 Eigenvalues --- 0.34969 0.35031 0.35073 0.38184 0.41321 Eigenvalues --- 0.42808 0.44406 0.45702 0.45875 0.49038 Eigenvalues --- 0.54562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.85178615D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08321 -0.02857 -0.10889 0.04728 0.00697 Iteration 1 RMS(Cart)= 0.00038694 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 -0.00001 -0.00001 -0.00002 -0.00003 2.63395 R2 2.64582 0.00000 0.00000 0.00001 0.00000 2.64582 R3 2.05834 0.00000 -0.00001 0.00000 -0.00001 2.05833 R4 2.65887 0.00001 0.00000 0.00004 0.00004 2.65891 R5 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R6 2.65791 -0.00002 -0.00001 -0.00002 -0.00003 2.65788 R7 2.80764 0.00001 0.00002 0.00003 0.00005 2.80769 R8 2.65646 0.00000 0.00000 0.00000 0.00000 2.65647 R9 2.84827 0.00000 0.00001 0.00000 0.00001 2.84828 R10 2.63448 -0.00002 -0.00001 -0.00003 -0.00004 2.63444 R11 2.05993 0.00000 0.00000 -0.00001 -0.00001 2.05992 R12 2.05729 0.00000 0.00000 -0.00001 -0.00001 2.05728 R13 2.08608 0.00000 -0.00004 0.00002 -0.00001 2.08606 R14 3.44752 0.00000 0.00000 -0.00002 -0.00002 3.44750 R15 2.10060 0.00000 0.00003 -0.00001 0.00002 2.10062 R16 2.09917 0.00000 -0.00002 0.00000 -0.00002 2.09915 R17 2.10623 0.00000 -0.00002 0.00001 -0.00001 2.10622 R18 2.68919 -0.00001 0.00002 -0.00003 -0.00001 2.68918 R19 3.26470 0.00000 0.00006 0.00000 0.00006 3.26476 R20 2.76254 0.00000 0.00000 0.00000 0.00001 2.76255 A1 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A2 2.09526 0.00000 -0.00001 0.00001 0.00000 2.09526 A3 2.09442 0.00000 0.00001 -0.00002 0.00000 2.09442 A4 2.10421 0.00000 0.00001 0.00000 0.00001 2.10422 A5 2.09040 0.00000 -0.00002 0.00001 -0.00001 2.09039 A6 2.08855 0.00000 0.00001 -0.00001 0.00000 2.08855 A7 2.08632 0.00000 -0.00002 -0.00002 -0.00003 2.08629 A8 2.08365 0.00000 -0.00007 -0.00001 -0.00008 2.08357 A9 2.11321 0.00000 0.00009 0.00002 0.00011 2.11332 A10 2.08347 0.00000 0.00001 0.00001 0.00002 2.08349 A11 2.15852 0.00000 0.00001 -0.00003 -0.00001 2.15851 A12 2.04120 0.00000 -0.00002 0.00001 -0.00001 2.04119 A13 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A14 2.09010 0.00000 0.00000 -0.00002 -0.00002 2.09008 A15 2.08586 0.00000 -0.00001 0.00002 0.00002 2.08588 A16 2.09164 0.00000 -0.00001 0.00000 -0.00001 2.09164 A17 2.09538 0.00000 0.00001 -0.00002 0.00000 2.09537 A18 2.09617 0.00000 -0.00001 0.00001 0.00001 2.09617 A19 1.98047 0.00000 -0.00004 0.00002 -0.00001 1.98046 A20 1.87099 0.00000 0.00005 0.00000 0.00005 1.87104 A21 1.93141 0.00000 -0.00004 -0.00001 -0.00005 1.93136 A22 1.92466 -0.00001 0.00007 -0.00008 -0.00001 1.92465 A23 1.83049 0.00000 0.00003 0.00002 0.00004 1.83054 A24 1.92654 0.00000 -0.00007 0.00005 -0.00002 1.92652 A25 1.93383 0.00000 0.00000 -0.00001 -0.00001 1.93381 A26 1.93087 0.00000 0.00007 -0.00002 0.00005 1.93092 A27 2.03649 0.00000 -0.00016 -0.00002 -0.00017 2.03632 A28 1.89827 0.00000 0.00002 0.00001 0.00002 1.89829 A29 1.87065 0.00000 0.00013 0.00005 0.00017 1.87083 A30 1.78469 0.00000 -0.00005 0.00000 -0.00005 1.78464 A31 1.64976 -0.00001 -0.00011 -0.00004 -0.00015 1.64960 A32 1.88195 0.00001 0.00012 0.00003 0.00014 1.88210 A33 1.82101 0.00000 -0.00006 -0.00001 -0.00008 1.82093 A34 1.99334 0.00001 -0.00018 -0.00002 -0.00019 1.99315 D1 -0.00327 0.00000 0.00000 0.00001 0.00001 -0.00326 D2 -3.13740 0.00000 0.00000 -0.00002 -0.00002 -3.13742 D3 3.13705 0.00000 -0.00001 0.00004 0.00003 3.13708 D4 0.00291 0.00000 -0.00001 0.00001 0.00000 0.00291 D5 -0.00032 0.00000 -0.00002 0.00003 0.00000 -0.00032 D6 3.14009 0.00000 -0.00002 0.00005 0.00003 3.14012 D7 -3.14064 0.00000 -0.00001 0.00000 -0.00001 -3.14065 D8 -0.00022 0.00000 -0.00001 0.00002 0.00001 -0.00021 D9 0.00535 0.00000 0.00003 -0.00005 -0.00001 0.00534 D10 -3.13122 0.00000 0.00008 -0.00005 0.00003 -3.13119 D11 3.13950 0.00000 0.00003 -0.00002 0.00001 3.13951 D12 0.00292 0.00000 0.00008 -0.00002 0.00006 0.00298 D13 -0.00384 0.00000 -0.00005 0.00006 0.00001 -0.00383 D14 3.14024 0.00000 -0.00018 0.00005 -0.00013 3.14011 D15 3.13265 0.00000 -0.00010 0.00006 -0.00004 3.13260 D16 -0.00646 0.00000 -0.00023 0.00005 -0.00018 -0.00664 D17 -0.35056 0.00000 -0.00021 -0.00016 -0.00037 -0.35093 D18 -2.47983 0.00000 -0.00032 -0.00007 -0.00039 -2.48022 D19 1.70157 0.00000 -0.00024 -0.00013 -0.00036 1.70120 D20 2.79613 0.00000 -0.00016 -0.00016 -0.00032 2.79581 D21 0.66686 0.00000 -0.00027 -0.00007 -0.00034 0.66652 D22 -1.43493 0.00000 -0.00018 -0.00013 -0.00032 -1.43524 D23 0.00030 0.00000 0.00003 -0.00002 0.00001 0.00031 D24 -3.13820 0.00000 0.00003 -0.00005 -0.00002 -3.13822 D25 3.13957 0.00000 0.00015 -0.00002 0.00013 3.13970 D26 0.00107 0.00000 0.00015 -0.00004 0.00011 0.00118 D27 -2.20034 0.00000 0.00096 0.00003 0.00099 -2.19935 D28 1.97609 0.00000 0.00090 0.00004 0.00094 1.97703 D29 -0.05370 0.00000 0.00101 0.00007 0.00108 -0.05262 D30 0.94368 0.00000 0.00084 0.00002 0.00086 0.94454 D31 -1.16307 0.00000 0.00077 0.00004 0.00080 -1.16226 D32 3.09033 0.00000 0.00088 0.00006 0.00095 3.09127 D33 0.00180 0.00000 0.00000 -0.00002 -0.00001 0.00179 D34 -3.13861 0.00000 0.00000 -0.00004 -0.00004 -3.13865 D35 3.14032 0.00000 0.00000 0.00001 0.00001 3.14033 D36 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D37 -1.11234 0.00000 0.00016 0.00001 0.00017 -1.11217 D38 -2.97356 0.00001 0.00024 0.00004 0.00028 -2.97328 D39 3.00705 0.00000 0.00012 0.00004 0.00016 3.00721 D40 1.14583 0.00000 0.00021 0.00006 0.00027 1.14610 D41 0.99254 0.00000 0.00009 0.00004 0.00013 0.99267 D42 -0.86868 0.00000 0.00018 0.00006 0.00024 -0.86844 D43 -0.63183 0.00000 -0.00113 -0.00015 -0.00129 -0.63311 D44 1.54715 0.00000 -0.00115 -0.00014 -0.00129 1.54586 D45 -2.74094 0.00000 -0.00110 -0.00012 -0.00122 -2.74216 D46 1.14173 0.00000 0.00061 0.00012 0.00073 1.14245 D47 3.05647 0.00001 0.00069 0.00013 0.00082 3.05729 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001523 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.064943D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,3) 1.407 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4065 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4857 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4057 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5072 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1039 -DE/DX = 0.0 ! ! R14 R(10,14) 1.8243 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1116 -DE/DX = 0.0 ! ! R16 R(11,15) 1.1108 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1146 -DE/DX = 0.0 ! ! R18 R(11,18) 1.4231 -DE/DX = 0.0 ! ! R19 R(14,18) 1.7276 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4619 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9489 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0495 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5624 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7712 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.665 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5372 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.3842 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0779 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3739 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.674 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.9519 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7347 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.7539 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5111 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8422 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0563 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1015 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.4729 -DE/DX = 0.0 ! ! A20 A(3,10,14) 107.1997 -DE/DX = 0.0 ! ! A21 A(3,10,17) 110.6616 -DE/DX = 0.0 ! ! A22 A(7,10,14) 110.2751 -DE/DX = 0.0 ! ! A23 A(7,10,17) 104.8796 -DE/DX = 0.0 ! ! A24 A(14,10,17) 110.3827 -DE/DX = 0.0 ! ! A25 A(4,11,15) 110.8001 -DE/DX = 0.0 ! ! A26 A(4,11,16) 110.6306 -DE/DX = 0.0 ! ! A27 A(4,11,18) 116.6824 -DE/DX = 0.0 ! ! A28 A(15,11,16) 108.7627 -DE/DX = 0.0 ! ! A29 A(15,11,18) 107.1806 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.2551 -DE/DX = 0.0 ! ! A31 A(10,14,18) 94.524 -DE/DX = 0.0 ! ! A32 A(10,14,19) 107.8279 -DE/DX = 0.0 ! ! A33 A(18,14,19) 104.336 -DE/DX = 0.0 ! ! A34 A(11,18,14) 114.21 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.76 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.7396 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1668 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0186 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9139 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9454 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0129 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3068 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.4057 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.88 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.1676 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2201 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9225 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4874 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.3701 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -20.0855 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -142.084 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 97.4926 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 160.2066 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 38.2081 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -82.2153 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0172 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8058 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.8842 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0611 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -126.0702 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 113.2217 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -3.0767 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 54.0691 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -66.6389 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 177.0626 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1033 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8291 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.9268 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0056 -DE/DX = 0.0 ! ! D37 D(3,10,14,18) -63.7322 -DE/DX = 0.0 ! ! D38 D(3,10,14,19) -170.3722 -DE/DX = 0.0 ! ! D39 D(7,10,14,18) 172.2912 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) 65.6511 -DE/DX = 0.0 ! ! D41 D(17,10,14,18) 56.8684 -DE/DX = 0.0 ! ! D42 D(17,10,14,19) -49.7716 -DE/DX = 0.0 ! ! D43 D(4,11,18,14) -36.201 -DE/DX = 0.0 ! ! D44 D(15,11,18,14) 88.6452 -DE/DX = 0.0 ! ! D45 D(16,11,18,14) -157.0443 -DE/DX = 0.0 ! ! D46 D(10,14,18,11) 65.4161 -DE/DX = 0.0 ! ! D47 D(19,14,18,11) 175.123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928825 -0.361654 -0.106229 2 6 0 -2.137209 -0.937698 0.282071 3 6 0 -3.277121 -0.138956 0.487742 4 6 0 -3.193942 1.251450 0.292534 5 6 0 -1.970201 1.820528 -0.100803 6 6 0 -0.844219 1.022622 -0.298385 7 1 0 -4.588724 -1.861321 0.701619 8 1 0 -0.050478 -0.987413 -0.259012 9 1 0 -2.198766 -2.014352 0.434533 10 6 0 -4.548353 -0.778847 0.914275 11 6 0 -4.355004 2.193224 0.484302 12 1 0 -1.897943 2.897808 -0.250767 13 1 0 0.099076 1.474555 -0.600305 14 16 0 -5.903526 0.085854 0.051694 15 1 0 -4.515949 2.811199 -0.424628 16 1 0 -4.172438 2.870416 1.350527 17 1 0 -4.677323 -0.699279 2.015485 18 8 0 -5.606554 1.604701 0.819505 19 8 0 -7.165894 -0.371389 0.629994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393841 0.000000 3 C 2.432465 1.407014 0.000000 4 C 2.809247 2.430877 1.406504 0.000000 5 C 2.417935 2.789676 2.427756 1.405740 0.000000 6 C 1.400108 2.419009 2.808250 2.433669 1.394105 7 H 4.036890 2.653117 2.175451 3.435421 4.588742 8 H 1.089225 2.156313 3.418880 3.898471 3.405128 9 H 2.153273 1.089136 2.163975 3.417017 3.878805 10 C 3.783710 2.497706 1.485740 2.518551 3.799210 11 C 4.314490 3.842159 2.569223 1.507242 2.483654 12 H 3.403553 3.879726 3.416060 2.164552 1.090066 13 H 2.161563 3.405660 3.896918 3.419197 2.156643 14 S 4.997284 3.909716 2.671831 2.959470 4.301557 15 H 4.799565 4.495782 3.327240 2.166758 2.750840 16 H 4.805147 4.448088 3.256119 2.167454 2.838745 17 H 4.320520 3.084436 2.146748 2.995717 4.261057 18 O 5.157972 4.334626 2.928595 2.494630 3.757208 19 O 6.280377 5.072419 3.898309 4.303939 5.686280 6 7 8 9 10 6 C 0.000000 7 H 4.830989 0.000000 8 H 2.161439 4.720403 0.000000 9 H 3.405170 2.409700 2.480070 0.000000 10 C 4.293768 1.103904 4.653061 2.697626 0.000000 11 C 3.782660 4.067086 5.403509 4.728164 3.009230 12 H 2.151493 5.549474 4.302109 4.968848 4.679721 13 H 1.088671 5.899029 2.490007 4.303887 5.382413 14 S 5.157196 2.437745 5.958742 4.275825 1.824348 15 H 4.086140 4.806888 5.864922 5.421571 3.831728 16 H 4.148529 4.794133 5.870606 5.347465 3.694421 17 H 4.797043 1.756256 5.163724 3.220570 1.111588 18 O 4.926289 3.614303 6.225129 4.985856 2.609611 19 O 6.539780 2.977722 7.197149 5.235445 2.664274 11 12 13 14 15 11 C 0.000000 12 H 2.659683 0.000000 13 H 4.640225 2.477077 0.000000 14 S 2.650675 4.903393 6.195549 0.000000 15 H 1.110833 2.625202 4.807903 3.095118 0.000000 16 H 1.114569 2.781766 4.898980 3.526672 1.809056 17 H 3.288614 5.079359 5.863608 2.444684 4.278276 18 O 1.423060 4.070799 5.881072 1.727605 2.047663 19 O 3.807830 6.262164 7.596113 1.461874 4.273559 16 17 18 19 16 H 0.000000 17 H 3.666033 0.000000 18 O 1.985121 2.757201 0.000000 19 O 4.470933 2.867069 2.524359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977056 -0.997353 0.112644 2 6 0 -1.699348 -1.507010 -0.112091 3 6 0 -0.594253 -0.643446 -0.224824 4 6 0 -0.783839 0.744860 -0.102679 5 6 0 -2.076926 1.246752 0.125654 6 6 0 -3.167336 0.384631 0.231875 7 1 0 0.835790 -2.282786 -0.213468 8 1 0 -3.827296 -1.673246 0.194318 9 1 0 -1.555221 -2.582274 -0.208286 10 6 0 0.754038 -1.214078 -0.477634 11 6 0 0.331915 1.752959 -0.205665 12 1 0 -2.231417 2.321843 0.218146 13 1 0 -4.164748 0.784689 0.406019 14 16 0 1.946488 -0.230375 0.491198 15 1 0 0.349950 2.413962 0.686916 16 1 0 0.208568 2.383594 -1.116351 17 1 0 1.002903 -1.167742 -1.560014 18 8 0 1.647120 1.235693 -0.372309 19 8 0 3.292192 -0.625183 0.078543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880344 0.6908743 0.5590880 ********************************************************************** 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 -- -1.15814 -1.11713 -1.07494 -1.00852 -0.98330 Alpha occ. eigenvalues -- -0.91749 -0.86294 -0.81071 -0.78983 -0.71366 Alpha occ. eigenvalues -- -0.65208 -0.61728 -0.59704 -0.59168 -0.57864 Alpha occ. eigenvalues -- -0.54983 -0.53404 -0.53180 -0.51785 -0.49452 Alpha occ. eigenvalues -- -0.48502 -0.46928 -0.45591 -0.45180 -0.41022 Alpha occ. eigenvalues -- -0.39642 -0.36941 -0.35574 -0.32470 Alpha virt. eigenvalues -- -0.00610 -0.00496 0.00575 0.02888 0.04389 Alpha virt. eigenvalues -- 0.08118 0.10945 0.11666 0.13191 0.15285 Alpha virt. eigenvalues -- 0.16328 0.16591 0.16984 0.17545 0.18380 Alpha virt. eigenvalues -- 0.18520 0.19233 0.19718 0.19864 0.20086 Alpha virt. eigenvalues -- 0.20307 0.21102 0.21332 0.21467 0.21835 Alpha virt. eigenvalues -- 0.22227 0.23308 0.26453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115880 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138818 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159710 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808903 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852317 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844245 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.615400 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.005339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.848752 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.785852 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.868885 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840989 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.787548 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.593973 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.660057 Mulliken charges: 1 1 C -0.115880 2 C -0.200567 3 C 0.094692 4 C -0.116234 5 C -0.138818 6 C -0.159710 7 H 0.191097 8 H 0.147683 9 H 0.155755 10 C -0.615400 11 C -0.005339 12 H 0.148779 13 H 0.151248 14 S 1.214148 15 H 0.131115 16 H 0.159011 17 H 0.212452 18 O -0.593973 19 O -0.660057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031802 2 C -0.044812 3 C 0.094692 4 C -0.116234 5 C 0.009961 6 C -0.008462 10 C -0.211852 11 C 0.284787 14 S 1.214148 18 O -0.593973 19 O -0.660057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7083 Y= -0.1233 Z= 1.6180 Tot= 4.9801 N-N= 3.398548179214D+02 E-N=-6.078954399941D+02 KE=-3.431883122870D+01 1\1\GINC-CX1-102-17-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\07-Nov-2017\0 \\# opt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-0.9288254492,-0.3616535495,-0.1062290108\C,-2.137208 5456,-0.9376978072,0.2820710953\C,-3.2771207028,-0.1389562458,0.487741 6345\C,-3.1939420669,1.2514501835,0.2925338674\C,-1.9702012534,1.82052 77754,-0.1008030589\C,-0.8442191688,1.0226223681,-0.2983853736\H,-4.58 87241257,-1.8613214419,0.7016187907\H,-0.0504784059,-0.9874132478,-0.2 590115411\H,-2.1987660831,-2.0143519836,0.4345327589\C,-4.5483531794,- 0.7788467353,0.9142749157\C,-4.35500397,2.1932240297,0.4843022631\H,-1 .8979429844,2.8978083347,-0.2507668\H,0.0990759921,1.4745550868,-0.600 3051628\S,-5.9035259146,0.0858542244,0.0516941513\H,-4.51594879,2.8111 988376,-0.4246279324\H,-4.1724383719,2.8704158356,1.3505273026\H,-4.67 73227385,-0.6992789498,2.0154847222\O,-5.6065540236,1.604700602,0.8195 052957\O,-7.1658937081,-0.3713893369,0.6299938321\\Version=ES64L-G09Re vD.01\State=1-A\HF=-0.072225\RMSD=9.338e-09\RMSF=7.407e-06\Dipole=1.76 89011,0.0360623,-0.8417932\PG=C01 [X(C8H8O2S1)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 31.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 04:53:29 2017. 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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9288254492,-0.3616535495,-0.1062290108 C,0,-2.1372085456,-0.9376978072,0.2820710953 C,0,-3.2771207028,-0.1389562458,0.4877416345 C,0,-3.1939420669,1.2514501835,0.2925338674 C,0,-1.9702012534,1.8205277754,-0.1008030589 C,0,-0.8442191688,1.0226223681,-0.2983853736 H,0,-4.5887241257,-1.8613214419,0.7016187907 H,0,-0.0504784059,-0.9874132478,-0.2590115411 H,0,-2.1987660831,-2.0143519836,0.4345327589 C,0,-4.5483531794,-0.7788467353,0.9142749157 C,0,-4.35500397,2.1932240297,0.4843022631 H,0,-1.8979429844,2.8978083347,-0.2507668 H,0,0.0990759921,1.4745550868,-0.6003051628 S,0,-5.9035259146,0.0858542244,0.0516941513 H,0,-4.51594879,2.8111988376,-0.4246279324 H,0,-4.1724383719,2.8704158356,1.3505273026 H,0,-4.6773227385,-0.6992789498,2.0154847222 O,0,-5.6065540236,1.604700602,0.8195052957 O,0,-7.1658937081,-0.3713893369,0.6299938321 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4001 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.407 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4065 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4857 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4057 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5072 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3941 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1039 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.8243 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.1116 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.1108 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.1146 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.4231 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.7276 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.4619 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9489 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0495 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0016 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5624 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7712 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.665 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5372 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.3842 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0779 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3739 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.674 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.9519 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7347 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.7539 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5111 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8422 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0563 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1015 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.4729 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 107.1997 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 110.6616 calculate D2E/DX2 analytically ! ! A22 A(7,10,14) 110.2751 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 104.8796 calculate D2E/DX2 analytically ! ! A24 A(14,10,17) 110.3827 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 110.8001 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 110.6306 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 116.6824 calculate D2E/DX2 analytically ! ! A28 A(15,11,16) 108.7627 calculate D2E/DX2 analytically ! ! A29 A(15,11,18) 107.1806 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.2551 calculate D2E/DX2 analytically ! ! A31 A(10,14,18) 94.524 calculate D2E/DX2 analytically ! ! A32 A(10,14,19) 107.8279 calculate D2E/DX2 analytically ! ! A33 A(18,14,19) 104.336 calculate D2E/DX2 analytically ! ! A34 A(11,18,14) 114.21 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1872 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.76 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.7396 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1668 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0186 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9139 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9454 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0129 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3068 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.4057 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.88 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.1676 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.2201 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9225 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.4874 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.3701 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -20.0855 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,14) -142.084 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 97.4926 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 160.2066 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,14) 38.2081 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -82.2153 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0172 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8058 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.8842 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0611 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -126.0702 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 113.2217 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) -3.0767 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 54.0691 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -66.6389 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) 177.0626 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1033 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.8291 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.9268 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0056 calculate D2E/DX2 analytically ! ! D37 D(3,10,14,18) -63.7322 calculate D2E/DX2 analytically ! ! D38 D(3,10,14,19) -170.3722 calculate D2E/DX2 analytically ! ! D39 D(7,10,14,18) 172.2912 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,19) 65.6511 calculate D2E/DX2 analytically ! ! D41 D(17,10,14,18) 56.8684 calculate D2E/DX2 analytically ! ! D42 D(17,10,14,19) -49.7716 calculate D2E/DX2 analytically ! ! D43 D(4,11,18,14) -36.201 calculate D2E/DX2 analytically ! ! D44 D(15,11,18,14) 88.6452 calculate D2E/DX2 analytically ! ! D45 D(16,11,18,14) -157.0443 calculate D2E/DX2 analytically ! ! D46 D(10,14,18,11) 65.4161 calculate D2E/DX2 analytically ! ! D47 D(19,14,18,11) 175.123 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 -0.928825 -0.361654 -0.106229 2 6 0 -2.137209 -0.937698 0.282071 3 6 0 -3.277121 -0.138956 0.487742 4 6 0 -3.193942 1.251450 0.292534 5 6 0 -1.970201 1.820528 -0.100803 6 6 0 -0.844219 1.022622 -0.298385 7 1 0 -4.588724 -1.861321 0.701619 8 1 0 -0.050478 -0.987413 -0.259012 9 1 0 -2.198766 -2.014352 0.434533 10 6 0 -4.548353 -0.778847 0.914275 11 6 0 -4.355004 2.193224 0.484302 12 1 0 -1.897943 2.897808 -0.250767 13 1 0 0.099076 1.474555 -0.600305 14 16 0 -5.903526 0.085854 0.051694 15 1 0 -4.515949 2.811199 -0.424628 16 1 0 -4.172438 2.870416 1.350527 17 1 0 -4.677323 -0.699279 2.015485 18 8 0 -5.606554 1.604701 0.819505 19 8 0 -7.165894 -0.371389 0.629994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393841 0.000000 3 C 2.432465 1.407014 0.000000 4 C 2.809247 2.430877 1.406504 0.000000 5 C 2.417935 2.789676 2.427756 1.405740 0.000000 6 C 1.400108 2.419009 2.808250 2.433669 1.394105 7 H 4.036890 2.653117 2.175451 3.435421 4.588742 8 H 1.089225 2.156313 3.418880 3.898471 3.405128 9 H 2.153273 1.089136 2.163975 3.417017 3.878805 10 C 3.783710 2.497706 1.485740 2.518551 3.799210 11 C 4.314490 3.842159 2.569223 1.507242 2.483654 12 H 3.403553 3.879726 3.416060 2.164552 1.090066 13 H 2.161563 3.405660 3.896918 3.419197 2.156643 14 S 4.997284 3.909716 2.671831 2.959470 4.301557 15 H 4.799565 4.495782 3.327240 2.166758 2.750840 16 H 4.805147 4.448088 3.256119 2.167454 2.838745 17 H 4.320520 3.084436 2.146748 2.995717 4.261057 18 O 5.157972 4.334626 2.928595 2.494630 3.757208 19 O 6.280377 5.072419 3.898309 4.303939 5.686280 6 7 8 9 10 6 C 0.000000 7 H 4.830989 0.000000 8 H 2.161439 4.720403 0.000000 9 H 3.405170 2.409700 2.480070 0.000000 10 C 4.293768 1.103904 4.653061 2.697626 0.000000 11 C 3.782660 4.067086 5.403509 4.728164 3.009230 12 H 2.151493 5.549474 4.302109 4.968848 4.679721 13 H 1.088671 5.899029 2.490007 4.303887 5.382413 14 S 5.157196 2.437745 5.958742 4.275825 1.824348 15 H 4.086140 4.806888 5.864922 5.421571 3.831728 16 H 4.148529 4.794133 5.870606 5.347465 3.694421 17 H 4.797043 1.756256 5.163724 3.220570 1.111588 18 O 4.926289 3.614303 6.225129 4.985856 2.609611 19 O 6.539780 2.977722 7.197149 5.235445 2.664274 11 12 13 14 15 11 C 0.000000 12 H 2.659683 0.000000 13 H 4.640225 2.477077 0.000000 14 S 2.650675 4.903393 6.195549 0.000000 15 H 1.110833 2.625202 4.807903 3.095118 0.000000 16 H 1.114569 2.781766 4.898980 3.526672 1.809056 17 H 3.288614 5.079359 5.863608 2.444684 4.278276 18 O 1.423060 4.070799 5.881072 1.727605 2.047663 19 O 3.807830 6.262164 7.596113 1.461874 4.273559 16 17 18 19 16 H 0.000000 17 H 3.666033 0.000000 18 O 1.985121 2.757201 0.000000 19 O 4.470933 2.867069 2.524359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977056 -0.997353 0.112644 2 6 0 -1.699348 -1.507010 -0.112091 3 6 0 -0.594253 -0.643446 -0.224824 4 6 0 -0.783839 0.744860 -0.102679 5 6 0 -2.076926 1.246752 0.125654 6 6 0 -3.167336 0.384631 0.231875 7 1 0 0.835790 -2.282786 -0.213468 8 1 0 -3.827296 -1.673246 0.194318 9 1 0 -1.555221 -2.582274 -0.208286 10 6 0 0.754038 -1.214078 -0.477634 11 6 0 0.331915 1.752959 -0.205665 12 1 0 -2.231417 2.321843 0.218146 13 1 0 -4.164748 0.784689 0.406019 14 16 0 1.946488 -0.230375 0.491198 15 1 0 0.349950 2.413962 0.686916 16 1 0 0.208568 2.383594 -1.116351 17 1 0 1.002903 -1.167742 -1.560014 18 8 0 1.647120 1.235693 -0.372309 19 8 0 3.292192 -0.625183 0.078543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880344 0.6908743 0.5590880 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8548179214 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: "chk.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) = -0.722250460148E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9979 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=2.74D-01 Max=3.68D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=4.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.12D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.09D-03 Max=4.47D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.98D-04 Max=3.14D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.72D-05 Max=1.17D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.39D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.62D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.49D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.56D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.02D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.37 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 -- -1.15814 -1.11713 -1.07494 -1.00852 -0.98330 Alpha occ. eigenvalues -- -0.91749 -0.86294 -0.81071 -0.78983 -0.71366 Alpha occ. eigenvalues -- -0.65208 -0.61728 -0.59704 -0.59168 -0.57864 Alpha occ. eigenvalues -- -0.54983 -0.53404 -0.53180 -0.51785 -0.49452 Alpha occ. eigenvalues -- -0.48502 -0.46928 -0.45591 -0.45180 -0.41022 Alpha occ. eigenvalues -- -0.39642 -0.36941 -0.35574 -0.32470 Alpha virt. eigenvalues -- -0.00610 -0.00496 0.00575 0.02888 0.04389 Alpha virt. eigenvalues -- 0.08118 0.10945 0.11666 0.13191 0.15285 Alpha virt. eigenvalues -- 0.16328 0.16591 0.16984 0.17545 0.18380 Alpha virt. eigenvalues -- 0.18520 0.19233 0.19718 0.19864 0.20086 Alpha virt. eigenvalues -- 0.20307 0.21102 0.21332 0.21467 0.21835 Alpha virt. eigenvalues -- 0.22227 0.23308 0.26453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115880 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138818 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159710 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808903 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852317 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844245 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.615400 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.005339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.848752 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.785852 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.868885 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840989 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.787548 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.593973 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.660057 Mulliken charges: 1 1 C -0.115880 2 C -0.200567 3 C 0.094693 4 C -0.116234 5 C -0.138818 6 C -0.159710 7 H 0.191097 8 H 0.147683 9 H 0.155755 10 C -0.615400 11 C -0.005339 12 H 0.148779 13 H 0.151248 14 S 1.214148 15 H 0.131115 16 H 0.159011 17 H 0.212452 18 O -0.593973 19 O -0.660057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031802 2 C -0.044812 3 C 0.094693 4 C -0.116234 5 C 0.009961 6 C -0.008463 10 C -0.211852 11 C 0.284787 14 S 1.214148 18 O -0.593973 19 O -0.660057 APT charges: 1 1 C -0.121038 2 C -0.256168 3 C 0.210785 4 C -0.118902 5 C -0.126100 6 C -0.248601 7 H 0.218878 8 H 0.185377 9 H 0.183279 10 C -0.838734 11 C 0.116637 12 H 0.173169 13 H 0.194229 14 S 1.563792 15 H 0.097991 16 H 0.132766 17 H 0.219396 18 O -0.780615 19 O -0.806151 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064339 2 C -0.072890 3 C 0.210785 4 C -0.118902 5 C 0.047070 6 C -0.054371 10 C -0.400461 11 C 0.347395 14 S 1.563792 18 O -0.780615 19 O -0.806151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7083 Y= -0.1233 Z= 1.6180 Tot= 4.9801 N-N= 3.398548179214D+02 E-N=-6.078954399892D+02 KE=-3.431883122719D+01 Exact polarizability: 140.657 -3.818 106.211 -4.324 1.593 36.250 Approx polarizability: 107.068 -6.098 96.421 -6.174 0.869 27.272 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 --- -0.9865 -0.5213 -0.0551 0.5385 1.3484 1.7351 Low frequencies --- 44.9354 95.3039 135.6858 Diagonal vibrational polarizability: 23.7420193 21.9712726 138.5468310 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 -- 44.9353 95.3039 135.6858 Red. masses -- 3.6055 6.5031 2.7414 Frc consts -- 0.0043 0.0348 0.0297 IR Inten -- 8.9342 1.2809 1.3363 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.11 0.00 0.01 -0.10 0.05 -0.02 0.13 2 6 0.03 0.00 -0.02 -0.01 0.01 -0.19 0.05 0.00 0.13 3 6 0.01 0.01 -0.12 0.01 -0.01 -0.05 0.02 0.02 -0.02 4 6 0.01 0.01 -0.08 0.03 -0.01 0.07 -0.01 0.03 -0.04 5 6 0.03 -0.01 0.05 0.06 -0.02 0.21 -0.03 0.01 -0.14 6 6 0.05 -0.02 0.15 0.04 -0.01 0.15 0.00 -0.01 -0.06 7 1 0.03 0.02 -0.37 0.01 -0.01 0.11 0.03 0.02 -0.33 8 1 0.06 -0.03 0.19 -0.01 0.02 -0.20 0.08 -0.04 0.27 9 1 0.03 0.00 -0.05 -0.04 0.02 -0.35 0.08 -0.01 0.23 10 6 0.01 0.06 -0.20 0.02 -0.04 0.02 0.01 0.06 -0.15 11 6 0.00 0.01 -0.22 0.04 -0.01 0.04 0.02 0.02 0.17 12 1 0.03 -0.01 0.08 0.09 -0.03 0.36 -0.06 0.02 -0.25 13 1 0.06 -0.03 0.26 0.06 -0.01 0.27 -0.02 -0.02 -0.14 14 16 -0.08 -0.03 0.02 -0.06 0.09 -0.01 -0.04 -0.02 -0.04 15 1 -0.11 0.24 -0.38 0.25 -0.19 0.16 0.09 -0.25 0.37 16 1 0.07 -0.23 -0.39 -0.13 0.17 0.19 0.01 0.30 0.37 17 1 0.05 0.25 -0.18 0.06 -0.11 0.02 -0.03 0.24 -0.16 18 8 0.05 0.04 0.10 -0.05 -0.11 -0.40 -0.02 -0.02 -0.07 19 8 -0.04 -0.01 0.16 0.00 -0.01 0.28 0.00 -0.04 0.11 4 5 6 A A A Frequencies -- 212.1465 232.4542 291.7530 Red. masses -- 10.1995 2.9922 7.1408 Frc consts -- 0.2705 0.0953 0.3581 IR Inten -- 14.1899 9.4541 4.5806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 0.08 -0.03 0.02 -0.12 -0.05 -0.02 0.02 2 6 -0.10 0.02 -0.03 0.01 -0.01 0.16 -0.02 0.09 -0.09 3 6 -0.01 -0.09 -0.08 0.01 -0.02 0.15 -0.05 0.14 0.00 4 6 0.04 -0.08 -0.07 0.01 -0.01 0.17 -0.19 0.12 -0.03 5 6 0.08 0.03 -0.06 0.02 0.00 0.14 -0.23 0.05 -0.04 6 6 0.03 0.13 0.05 -0.03 0.02 -0.15 -0.16 -0.04 0.09 7 1 -0.10 -0.17 -0.02 0.06 0.00 -0.35 -0.09 0.13 -0.25 8 1 -0.08 0.17 0.17 -0.07 0.03 -0.32 0.01 -0.10 0.04 9 1 -0.21 0.00 -0.05 0.02 -0.02 0.30 0.03 0.11 -0.20 10 6 -0.02 -0.18 -0.05 -0.01 0.05 -0.11 0.00 0.19 0.00 11 6 0.04 -0.09 0.06 0.00 -0.02 -0.07 -0.05 -0.04 -0.08 12 1 0.18 0.05 -0.11 0.04 -0.01 0.25 -0.30 0.04 -0.10 13 1 0.07 0.20 0.12 -0.06 0.04 -0.38 -0.17 -0.13 0.20 14 16 -0.07 -0.17 0.02 -0.01 -0.03 -0.04 0.22 -0.09 0.07 15 1 0.04 -0.20 0.14 0.05 0.16 -0.21 0.04 0.01 -0.12 16 1 0.08 0.04 0.14 -0.07 -0.21 -0.19 0.07 -0.10 -0.13 17 1 0.00 -0.20 -0.04 -0.15 0.30 -0.13 0.00 0.45 0.00 18 8 -0.03 -0.17 0.02 0.00 -0.02 -0.04 -0.09 -0.20 -0.06 19 8 0.16 0.62 0.00 0.04 0.06 0.05 0.24 -0.01 0.06 7 8 9 A A A Frequencies -- 309.5786 358.0872 412.9336 Red. masses -- 8.1672 3.4656 2.9071 Frc consts -- 0.4612 0.2618 0.2921 IR Inten -- 21.1641 24.3825 18.0991 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.08 -0.05 -0.06 0.04 0.02 0.00 -0.05 0.07 2 6 0.24 0.05 0.02 -0.09 -0.07 -0.03 -0.03 -0.01 -0.16 3 6 0.10 0.19 0.02 -0.04 -0.13 0.01 -0.01 0.02 0.18 4 6 0.02 0.19 0.02 0.02 -0.12 0.00 0.05 0.02 0.23 5 6 -0.02 0.05 0.05 0.07 -0.02 -0.04 -0.02 0.00 -0.15 6 6 0.08 -0.10 -0.04 0.02 0.05 0.01 0.02 -0.04 0.02 7 1 -0.14 -0.02 -0.09 0.23 0.07 -0.48 -0.01 0.00 -0.07 8 1 0.25 -0.16 -0.11 -0.10 0.10 0.05 0.02 -0.06 0.16 9 1 0.38 0.07 0.05 -0.18 -0.07 -0.07 -0.04 0.03 -0.57 10 6 0.01 0.03 0.06 0.05 0.14 -0.05 -0.05 0.02 0.01 11 6 0.08 0.12 -0.05 0.02 -0.12 0.01 0.07 0.01 0.00 12 1 -0.15 0.02 0.11 0.14 0.00 -0.10 -0.12 0.02 -0.53 13 1 0.02 -0.21 -0.08 0.05 0.12 0.03 0.02 -0.04 0.00 14 16 -0.14 -0.10 0.18 0.02 0.09 0.14 -0.04 -0.01 -0.04 15 1 0.22 0.16 -0.09 0.02 -0.16 0.05 0.14 0.19 -0.14 16 1 0.14 0.10 -0.07 -0.03 -0.07 0.05 -0.04 -0.18 -0.12 17 1 0.14 0.13 0.08 0.12 0.62 -0.03 -0.20 0.09 -0.02 18 8 -0.08 -0.22 -0.11 0.04 -0.05 -0.06 0.08 0.02 -0.02 19 8 -0.21 0.07 -0.24 -0.08 0.00 -0.13 -0.01 0.03 0.01 10 11 12 A A A Frequencies -- 434.8921 454.9690 568.5759 Red. masses -- 5.3896 2.5705 6.0130 Frc consts -- 0.6006 0.3135 1.1453 IR Inten -- 2.4178 2.1406 1.2112 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.07 -0.01 -0.03 0.18 -0.13 0.08 -0.02 2 6 0.09 0.03 -0.09 -0.03 0.02 -0.07 0.02 0.30 0.06 3 6 0.15 -0.08 0.01 -0.04 0.03 -0.17 0.23 0.01 -0.04 4 6 -0.02 -0.11 0.15 0.00 0.01 0.08 0.04 -0.03 0.08 5 6 0.04 0.08 -0.03 -0.01 -0.03 0.12 -0.11 -0.23 -0.05 6 6 0.03 0.14 -0.05 -0.06 0.00 -0.19 -0.32 0.01 0.10 7 1 0.17 -0.10 -0.09 -0.08 0.03 0.16 0.18 -0.13 -0.05 8 1 0.16 0.14 0.20 0.06 -0.07 0.56 0.03 -0.15 -0.18 9 1 -0.06 0.02 -0.27 -0.02 0.02 -0.11 -0.05 0.27 0.10 10 6 0.15 -0.09 -0.04 -0.01 0.00 0.00 0.20 -0.14 -0.10 11 6 -0.24 0.02 0.01 0.04 -0.03 0.00 0.06 -0.01 0.01 12 1 0.14 0.11 -0.19 0.01 -0.04 0.31 -0.08 -0.20 -0.23 13 1 0.00 0.11 -0.17 -0.11 0.02 -0.55 -0.26 0.08 0.16 14 16 0.02 -0.01 0.00 0.01 0.02 0.02 -0.03 0.02 0.03 15 1 -0.25 0.22 -0.14 0.08 0.07 -0.07 0.10 0.04 -0.04 16 1 -0.33 -0.17 -0.13 0.00 -0.13 -0.06 0.01 -0.09 -0.03 17 1 0.18 -0.04 -0.04 0.12 -0.15 0.03 0.31 -0.20 -0.07 18 8 -0.31 -0.03 0.03 0.05 -0.02 -0.01 0.10 0.01 -0.02 19 8 0.00 -0.08 0.00 0.00 0.01 -0.01 -0.05 0.00 -0.03 13 14 15 A A A Frequencies -- 586.9665 644.5722 682.0224 Red. masses -- 5.6684 3.4065 6.3959 Frc consts -- 1.1506 0.8339 1.7529 IR Inten -- 11.7553 21.8337 77.1588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.09 0.06 0.07 0.05 0.07 -0.05 -0.03 0.05 2 6 -0.14 0.08 -0.01 0.03 0.01 -0.09 -0.01 0.10 -0.04 3 6 -0.01 -0.01 0.04 0.07 -0.03 0.22 0.07 0.01 0.21 4 6 0.21 0.04 -0.08 -0.07 -0.02 -0.19 0.03 0.05 -0.19 5 6 0.18 -0.20 0.00 -0.04 0.00 0.09 0.06 -0.06 0.04 6 6 0.05 -0.08 -0.05 -0.09 0.04 -0.06 0.01 -0.03 -0.05 7 1 -0.01 -0.07 -0.24 0.14 -0.06 -0.19 0.16 0.00 -0.07 8 1 -0.21 -0.07 0.13 0.12 -0.01 0.17 -0.01 -0.07 0.08 9 1 -0.12 0.08 -0.10 -0.06 0.03 -0.42 -0.02 0.12 -0.38 10 6 -0.01 -0.02 0.02 0.06 0.00 0.09 -0.01 -0.03 -0.04 11 6 -0.02 0.34 -0.04 -0.02 -0.04 -0.07 0.06 -0.02 0.00 12 1 0.12 -0.20 0.09 0.04 -0.01 0.37 0.06 -0.08 0.27 13 1 0.14 0.18 -0.11 -0.13 -0.01 -0.21 0.03 0.06 -0.14 14 16 0.05 -0.08 0.05 -0.03 -0.08 0.00 -0.01 0.18 -0.11 15 1 -0.06 0.30 -0.02 -0.13 -0.33 0.17 0.05 -0.09 0.06 16 1 -0.03 0.39 0.01 -0.01 0.27 0.16 0.50 0.05 -0.01 17 1 -0.02 0.26 0.02 -0.12 0.24 0.03 -0.25 0.03 -0.08 18 8 -0.16 0.08 -0.06 0.07 0.14 -0.05 -0.09 -0.35 0.22 19 8 0.05 -0.03 0.00 -0.01 0.01 0.00 -0.03 0.00 0.02 16 17 18 A A A Frequencies -- 769.0822 796.7672 825.9619 Red. masses -- 4.4074 1.2858 4.8526 Frc consts -- 1.5359 0.4809 1.9505 IR Inten -- 23.9022 52.5058 14.9830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.01 -0.02 0.06 -0.19 -0.17 0.00 2 6 0.00 0.04 -0.02 0.00 0.01 0.05 -0.05 0.26 0.02 3 6 0.01 0.00 -0.05 0.00 0.01 -0.03 0.09 0.10 0.06 4 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.05 -0.01 0.00 5 6 0.06 -0.10 -0.05 0.02 -0.01 0.05 0.04 0.15 -0.02 6 6 -0.02 0.01 -0.02 0.03 -0.01 0.05 0.25 -0.10 -0.08 7 1 0.25 0.33 0.33 0.00 0.12 0.23 -0.04 0.00 0.06 8 1 0.04 -0.02 0.29 -0.10 0.03 -0.52 -0.15 -0.15 0.23 9 1 0.04 0.01 0.34 -0.05 0.04 -0.36 0.18 0.27 0.02 10 6 0.17 0.34 0.23 0.03 0.08 -0.01 0.06 -0.02 -0.06 11 6 0.00 -0.05 0.03 -0.01 -0.03 -0.03 -0.10 -0.24 0.00 12 1 0.15 -0.10 0.14 -0.03 0.02 -0.38 -0.02 0.11 0.22 13 1 0.07 0.10 0.29 -0.05 0.06 -0.54 0.31 -0.01 0.22 14 16 -0.08 -0.08 -0.11 -0.01 -0.02 0.00 0.00 -0.01 0.02 15 1 0.00 0.05 -0.05 -0.05 -0.13 0.06 -0.17 -0.27 0.05 16 1 -0.05 -0.16 -0.05 0.01 0.08 0.05 -0.26 -0.20 0.03 17 1 0.12 0.17 0.16 0.08 -0.15 0.00 0.05 -0.17 -0.06 18 8 -0.04 -0.05 0.03 -0.01 0.00 0.00 -0.01 0.07 -0.02 19 8 -0.02 0.01 0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 860.5920 867.5480 897.2991 Red. masses -- 3.2132 1.7642 1.3844 Frc consts -- 1.4021 0.7823 0.6567 IR Inten -- 29.3635 65.4062 18.5992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 0.02 0.03 0.00 0.00 -0.02 0.00 -0.06 2 6 -0.07 -0.07 0.00 0.03 0.08 -0.04 -0.02 -0.01 -0.09 3 6 0.01 -0.09 -0.04 0.00 0.04 -0.07 0.01 -0.01 0.05 4 6 -0.09 0.07 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 5 6 -0.08 0.20 0.04 0.03 -0.04 0.03 0.01 0.00 0.09 6 6 0.05 -0.04 0.01 0.02 -0.01 0.04 0.00 0.00 0.03 7 1 0.40 -0.16 -0.29 -0.19 -0.21 -0.50 0.08 0.06 0.14 8 1 -0.21 0.04 -0.05 0.06 -0.05 -0.08 0.05 -0.02 0.43 9 1 -0.13 -0.09 0.09 0.12 0.06 0.25 0.06 -0.05 0.51 10 6 0.23 -0.10 0.08 -0.08 -0.08 0.15 0.01 0.02 -0.05 11 6 0.05 0.12 0.01 -0.02 -0.07 0.00 -0.01 0.01 -0.07 12 1 -0.25 0.17 -0.07 0.00 -0.01 -0.30 -0.09 0.04 -0.53 13 1 -0.02 -0.10 -0.17 -0.02 0.03 -0.30 -0.03 0.01 -0.16 14 16 -0.03 0.00 -0.05 0.00 0.02 -0.04 0.00 0.00 0.01 15 1 0.14 0.17 -0.05 -0.05 -0.09 0.02 -0.02 -0.20 0.11 16 1 0.16 0.07 -0.02 -0.05 -0.05 0.01 0.07 0.23 0.10 17 1 0.41 0.23 0.11 0.05 0.53 0.16 -0.11 -0.17 -0.07 18 8 0.04 -0.03 0.02 0.00 0.01 0.02 0.00 -0.01 0.01 19 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 939.3496 968.6539 984.9011 Red. masses -- 1.6338 1.6776 1.6851 Frc consts -- 0.8494 0.9274 0.9631 IR Inten -- 0.5522 9.4334 0.0326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.01 0.01 -0.10 -0.02 0.01 -0.14 2 6 -0.01 0.01 -0.10 0.01 -0.01 0.10 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.02 0.01 -0.10 -0.02 0.01 -0.11 0.01 0.00 0.04 5 6 0.00 0.00 -0.03 0.02 -0.01 0.11 -0.02 0.01 -0.10 6 6 0.01 -0.01 0.09 0.00 0.00 -0.03 0.02 -0.01 0.15 7 1 0.11 0.04 0.08 -0.03 -0.01 -0.01 -0.05 -0.01 -0.01 8 1 -0.02 0.00 -0.13 0.07 -0.03 0.45 0.08 -0.03 0.56 9 1 0.06 -0.03 0.44 -0.06 0.03 -0.44 -0.04 0.02 -0.27 10 6 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.02 -0.01 0.14 0.01 -0.01 0.12 0.00 0.00 -0.03 12 1 0.03 -0.01 0.17 -0.07 0.03 -0.52 0.06 -0.03 0.40 13 1 -0.07 0.04 -0.49 0.02 0.00 0.11 -0.09 0.04 -0.58 14 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.37 -0.19 -0.03 0.30 -0.15 0.02 -0.08 0.04 16 1 -0.07 -0.40 -0.18 -0.02 -0.33 -0.15 0.00 0.09 0.04 17 1 -0.21 -0.10 -0.07 0.05 0.03 0.02 0.08 0.01 0.02 18 8 0.00 0.02 -0.04 0.00 0.01 -0.03 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1038.3504 1071.4453 1082.2984 Red. masses -- 1.3716 15.8702 2.5021 Frc consts -- 0.8713 10.7343 1.7268 IR Inten -- 3.9957 244.2044 22.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.00 -0.06 -0.01 -0.05 0.14 0.02 2 6 0.06 0.05 0.03 -0.06 -0.06 0.01 0.12 0.03 -0.03 3 6 -0.04 -0.06 -0.08 0.04 0.04 -0.04 -0.06 -0.14 0.05 4 6 -0.03 0.04 0.03 0.06 -0.01 -0.01 -0.10 0.11 0.01 5 6 0.04 0.02 -0.01 -0.07 0.03 0.01 0.13 0.00 -0.02 6 6 0.00 -0.06 0.00 -0.03 0.06 0.01 -0.01 -0.15 -0.01 7 1 0.63 0.04 0.04 0.03 0.00 0.01 -0.35 0.00 0.05 8 1 0.11 -0.12 -0.01 -0.13 0.10 0.02 0.19 -0.17 -0.03 9 1 -0.06 0.04 -0.11 0.06 -0.04 -0.04 -0.40 -0.06 0.11 10 6 -0.02 -0.03 0.04 0.06 -0.02 0.01 -0.03 0.02 -0.04 11 6 0.00 -0.01 -0.01 0.17 -0.05 -0.02 0.02 -0.04 0.00 12 1 -0.10 0.00 -0.01 0.07 0.05 -0.02 -0.34 -0.08 0.05 13 1 0.03 0.03 0.00 -0.11 -0.14 0.01 0.14 0.24 -0.01 14 16 0.00 -0.01 0.01 0.36 -0.10 -0.10 0.02 -0.01 -0.01 15 1 0.03 -0.02 0.01 0.09 -0.01 -0.03 0.09 0.00 -0.02 16 1 0.00 0.04 0.02 0.02 -0.02 -0.01 0.05 0.00 0.01 17 1 -0.70 0.06 -0.13 -0.25 0.07 -0.05 0.52 -0.06 0.11 18 8 0.00 0.01 0.00 -0.12 0.05 0.02 -0.02 0.03 0.00 19 8 0.00 0.00 0.00 -0.73 0.21 0.21 -0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1132.7774 1151.2758 1153.8274 Red. masses -- 4.9431 1.2009 1.3763 Frc consts -- 3.7371 0.9378 1.0796 IR Inten -- 22.5474 0.1916 10.6042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.04 0.03 0.00 0.05 0.06 0.00 2 6 0.02 -0.12 -0.01 -0.04 0.06 0.01 -0.04 -0.01 0.01 3 6 -0.07 0.08 0.01 0.02 -0.02 -0.01 0.01 0.05 0.00 4 6 0.08 0.13 0.03 0.02 -0.04 0.03 0.02 0.05 -0.02 5 6 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.03 -0.09 0.00 6 6 -0.10 0.04 0.02 0.05 -0.03 -0.01 0.07 -0.03 -0.01 7 1 0.18 -0.07 -0.13 -0.06 0.02 0.03 0.05 -0.03 -0.08 8 1 -0.08 0.04 0.01 0.01 0.07 0.00 -0.33 0.55 0.09 9 1 0.35 -0.06 -0.05 -0.36 0.01 0.06 -0.24 -0.03 0.02 10 6 0.08 -0.06 -0.01 -0.02 0.02 0.00 0.03 -0.01 0.01 11 6 0.30 -0.23 -0.03 0.02 0.01 0.02 0.00 -0.04 -0.01 12 1 -0.02 0.00 0.02 -0.12 -0.02 0.04 -0.50 -0.16 0.05 13 1 -0.01 0.25 0.02 -0.12 -0.43 -0.01 0.00 -0.17 -0.01 14 16 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.27 -0.12 -0.01 -0.54 0.03 0.01 0.24 -0.05 0.00 16 1 0.56 -0.09 -0.06 0.58 0.01 -0.07 -0.31 -0.03 0.04 17 1 0.04 -0.10 -0.02 -0.04 0.03 0.00 -0.08 -0.06 -0.03 18 8 -0.26 0.15 0.00 -0.01 0.01 -0.03 -0.01 0.01 0.02 19 8 0.08 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1164.0330 1195.4166 1236.2190 Red. masses -- 1.4111 1.1675 1.1925 Frc consts -- 1.1265 0.9830 1.0738 IR Inten -- 20.7202 58.4302 34.8180 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 0.01 0.00 -0.03 0.04 0.01 2 6 -0.04 0.05 0.01 -0.01 0.02 0.00 0.04 0.02 -0.01 3 6 0.00 -0.04 0.00 -0.03 0.00 0.02 -0.04 -0.03 0.01 4 6 0.04 -0.04 -0.03 0.02 0.01 0.00 -0.03 0.02 0.01 5 6 0.00 0.06 0.01 0.00 -0.01 0.00 0.05 0.00 -0.01 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 7 1 -0.06 0.02 0.05 0.43 0.14 0.53 0.23 -0.04 -0.31 8 1 0.22 -0.27 -0.05 -0.04 0.08 0.02 -0.23 0.29 0.05 9 1 -0.32 0.00 0.05 0.21 0.04 0.00 0.39 0.08 -0.05 10 6 -0.02 0.02 0.00 -0.07 -0.06 -0.05 -0.04 0.03 0.01 11 6 0.11 -0.01 -0.03 -0.01 -0.01 0.00 -0.02 0.01 0.00 12 1 0.20 0.08 -0.04 -0.06 -0.02 0.01 0.33 0.04 -0.04 13 1 -0.23 -0.56 0.00 -0.04 -0.11 0.00 -0.18 -0.44 0.00 14 16 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 15 1 0.42 0.01 -0.03 -0.02 0.01 -0.01 0.05 -0.01 0.02 16 1 -0.37 0.02 0.06 -0.02 0.00 0.01 0.07 -0.02 -0.03 17 1 0.03 0.03 0.01 0.41 0.50 0.10 0.21 -0.37 0.05 18 8 -0.07 0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1241.7467 1245.4983 1276.5193 Red. masses -- 1.2090 1.1465 1.2449 Frc consts -- 1.0983 1.0478 1.1952 IR Inten -- 38.2638 7.3185 5.5017 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.01 0.00 0.00 -0.03 0.03 0.01 2 6 -0.06 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 3 6 -0.05 0.04 0.02 -0.01 0.01 0.01 -0.01 -0.07 0.00 4 6 0.06 0.02 -0.01 0.03 0.00 -0.01 0.04 -0.04 -0.01 5 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 0.05 0.00 6 6 0.01 0.04 0.00 0.01 0.02 0.00 -0.02 0.02 0.00 7 1 0.44 -0.02 -0.29 0.14 -0.01 -0.13 -0.27 -0.01 0.03 8 1 0.30 -0.34 -0.06 0.10 -0.12 -0.02 0.04 -0.06 -0.01 9 1 -0.11 -0.01 0.02 0.01 0.01 0.00 0.54 0.08 -0.08 10 6 -0.03 0.01 0.01 -0.02 0.01 0.01 0.03 0.02 0.00 11 6 -0.02 0.02 0.00 -0.03 -0.09 0.01 0.05 0.03 0.00 12 1 -0.27 -0.05 0.04 -0.11 -0.02 0.02 -0.56 -0.05 0.08 13 1 0.03 0.07 0.00 0.01 0.02 0.00 -0.11 -0.20 0.00 14 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.17 -0.22 0.18 -0.05 0.52 -0.42 -0.33 0.00 0.01 16 1 -0.14 -0.23 -0.15 0.00 0.51 0.41 -0.30 0.01 0.04 17 1 0.29 -0.34 0.07 0.10 -0.16 0.02 -0.12 0.03 -0.03 18 8 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.02 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1283.2944 1307.0029 1350.5292 Red. masses -- 2.9045 1.2628 4.1226 Frc consts -- 2.8182 1.2710 4.4303 IR Inten -- 79.1793 7.6511 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 0.01 0.03 0.00 -0.12 -0.13 0.01 2 6 0.00 -0.09 0.00 -0.06 0.00 0.01 0.15 -0.08 -0.03 3 6 -0.11 0.10 0.02 -0.03 -0.02 0.00 0.24 -0.04 -0.04 4 6 0.11 0.19 0.00 0.03 -0.01 -0.01 0.20 0.04 -0.03 5 6 0.11 0.00 -0.02 0.01 -0.01 0.00 0.07 0.16 0.00 6 6 -0.06 0.00 0.01 0.02 0.04 0.00 -0.16 0.06 0.03 7 1 -0.21 -0.03 0.15 -0.12 -0.01 0.02 0.13 0.06 -0.02 8 1 0.11 -0.18 -0.03 0.17 -0.18 -0.04 -0.35 0.18 0.06 9 1 -0.22 -0.11 0.02 0.28 0.05 -0.04 -0.41 -0.16 0.05 10 6 0.17 -0.07 -0.03 0.04 0.00 0.00 -0.18 0.07 0.03 11 6 -0.16 -0.07 0.02 -0.10 -0.02 0.01 -0.12 -0.06 0.01 12 1 0.32 0.04 -0.05 -0.27 -0.06 0.04 -0.46 0.07 0.07 13 1 -0.25 -0.49 0.00 -0.05 -0.14 0.00 -0.21 -0.08 0.03 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.33 -0.06 0.03 0.64 -0.04 0.01 0.18 -0.08 0.04 16 1 -0.21 -0.05 0.02 0.54 -0.05 -0.12 0.15 -0.08 -0.06 17 1 -0.19 0.20 -0.08 -0.07 0.02 -0.02 0.04 -0.03 0.05 18 8 0.06 -0.04 -0.01 -0.01 0.04 -0.01 0.00 0.01 -0.01 19 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1481.8853 1534.0736 1642.1704 Red. masses -- 4.7782 4.9635 10.2802 Frc consts -- 6.1822 6.8823 16.3338 IR Inten -- 19.5085 39.4503 7.5040 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.08 -0.04 -0.03 0.23 0.02 -0.16 0.35 0.05 2 6 -0.03 0.18 0.02 -0.19 -0.10 0.02 0.03 -0.18 -0.01 3 6 -0.23 -0.13 0.03 0.26 -0.15 -0.05 0.02 0.47 0.03 4 6 0.26 -0.02 -0.04 0.14 0.22 -0.01 0.11 -0.45 -0.05 5 6 -0.07 0.17 0.02 -0.21 0.01 0.03 0.04 0.19 0.01 6 6 -0.16 -0.20 0.01 0.07 -0.19 -0.02 -0.09 -0.41 -0.01 7 1 -0.13 -0.01 0.00 -0.10 0.02 0.03 0.21 0.02 -0.04 8 1 -0.22 0.44 0.06 0.22 -0.15 -0.04 0.09 -0.04 -0.02 9 1 -0.01 0.15 0.01 0.48 0.01 -0.07 -0.05 -0.09 0.00 10 6 0.08 0.00 -0.01 -0.09 0.05 0.02 0.01 -0.04 0.00 11 6 -0.07 -0.01 0.01 -0.03 -0.05 0.00 0.00 0.04 0.00 12 1 0.12 0.17 -0.01 0.47 0.11 -0.06 -0.10 0.07 0.02 13 1 0.15 0.54 0.01 0.16 0.13 -0.02 0.07 0.08 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.02 0.03 -0.11 -0.07 0.05 0.17 0.06 -0.07 16 1 0.04 -0.03 -0.04 -0.10 -0.06 -0.02 0.14 0.04 0.02 17 1 0.00 -0.04 -0.01 -0.07 0.02 -0.01 0.04 0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1646.5860 2644.2948 2659.3385 Red. masses -- 10.8878 1.0839 1.0842 Frc consts -- 17.3924 4.4655 4.5174 IR Inten -- 12.9006 46.7674 124.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.50 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.48 0.09 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.16 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.00 0.01 0.00 0.01 0.00 -0.06 0.58 -0.11 8 1 0.01 0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 0.07 11 6 0.01 0.00 0.00 -0.01 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.15 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.00 -0.02 0.01 0.47 0.58 0.00 -0.02 -0.02 16 1 -0.03 0.01 0.03 0.08 -0.41 0.51 0.00 0.01 -0.01 17 1 -0.03 0.03 -0.03 0.01 0.00 -0.03 0.19 0.00 -0.78 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2708.0380 2740.4266 2746.5123 Red. masses -- 1.0445 1.0507 1.0694 Frc consts -- 4.5129 4.6491 4.7527 IR Inten -- 56.7530 88.9790 31.3634 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 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 7 1 0.00 0.03 -0.01 -0.06 0.75 -0.19 -0.01 0.11 -0.03 8 1 0.01 0.01 0.00 0.04 0.03 0.00 -0.38 -0.30 0.04 9 1 0.00 0.00 0.00 0.03 -0.21 -0.02 -0.04 0.33 0.03 10 6 0.00 0.00 0.00 0.01 -0.05 -0.03 0.00 -0.01 0.00 11 6 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.09 0.60 0.05 13 1 0.00 0.00 0.00 -0.05 0.02 0.01 0.47 -0.19 -0.08 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.38 0.54 0.00 -0.01 -0.02 0.00 0.01 0.02 16 1 -0.10 0.42 -0.61 0.00 -0.02 0.02 0.00 0.01 -0.02 17 1 0.00 0.00 0.01 -0.13 -0.04 0.57 -0.02 0.00 0.08 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2751.1452 2756.3909 2766.0169 Red. masses -- 1.0700 1.0716 1.0791 Frc consts -- 4.7714 4.7968 4.8642 IR Inten -- 46.7997 226.8968 145.4102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.01 -0.09 0.02 -0.01 0.09 -0.02 -0.01 0.08 -0.02 8 1 0.49 0.39 -0.05 0.21 0.16 -0.02 0.43 0.34 -0.04 9 1 0.05 -0.41 -0.04 -0.09 0.68 0.06 -0.06 0.44 0.04 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.63 0.05 -0.04 0.31 0.03 0.05 -0.34 -0.03 13 1 0.11 -0.05 -0.02 -0.54 0.22 0.09 0.55 -0.22 -0.10 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 17 1 0.01 0.00 -0.06 -0.01 0.00 0.05 -0.01 0.00 0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 16 and mass 31.97207 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 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.743402612.256933228.00926 X 0.99998 0.00051 -0.00604 Y -0.00043 0.99991 0.01344 Z 0.00605 -0.01344 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11461 0.03316 0.02683 Rotational constants (GHZ): 2.38803 0.69087 0.55909 Zero-point vibrational energy 355184.1 (Joules/Mol) 84.89104 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.65 137.12 195.22 305.23 334.45 (Kelvin) 419.77 445.41 515.21 594.12 625.71 654.60 818.05 844.51 927.39 981.28 1106.54 1146.37 1188.37 1238.20 1248.21 1291.01 1351.51 1393.68 1417.05 1493.95 1541.57 1557.18 1629.81 1656.43 1660.10 1674.78 1719.94 1778.64 1786.59 1791.99 1836.62 1846.37 1880.48 1943.11 2132.10 2207.19 2362.71 2369.07 3804.55 3826.19 3896.26 3942.86 3951.61 3958.28 3965.83 3979.68 Zero-point correction= 0.135282 (Hartree/Particle) Thermal correction to Energy= 0.144885 Thermal correction to Enthalpy= 0.145829 Thermal correction to Gibbs Free Energy= 0.099674 Sum of electronic and zero-point Energies= 0.063057 Sum of electronic and thermal Energies= 0.072660 Sum of electronic and thermal Enthalpies= 0.073604 Sum of electronic and thermal Free Energies= 0.027449 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.916 36.776 97.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 89.139 30.814 25.642 Vibration 1 0.595 1.979 5.029 Vibration 2 0.603 1.953 3.548 Vibration 3 0.614 1.918 2.864 Vibration 4 0.643 1.822 2.025 Vibration 5 0.653 1.791 1.860 Vibration 6 0.687 1.689 1.464 Vibration 7 0.699 1.655 1.365 Vibration 8 0.733 1.559 1.130 Vibration 9 0.777 1.442 0.916 Vibration 10 0.795 1.394 0.843 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.142271D-45 -45.846884 -105.566351 Total V=0 0.239113D+17 16.378604 37.713128 Vib (Bot) 0.183905D-59 -59.735407 -137.545857 Vib (Bot) 1 0.460260D+01 0.663003 1.526621 Vib (Bot) 2 0.215531D+01 0.333511 0.767937 Vib (Bot) 3 0.150030D+01 0.176177 0.405662 Vib (Bot) 4 0.935413D+00 -0.028997 -0.066767 Vib (Bot) 5 0.846386D+00 -0.072431 -0.166779 Vib (Bot) 6 0.654835D+00 -0.183868 -0.423372 Vib (Bot) 7 0.610957D+00 -0.213989 -0.492729 Vib (Bot) 8 0.512511D+00 -0.290297 -0.668433 Vib (Bot) 9 0.427510D+00 -0.369054 -0.849778 Vib (Bot) 10 0.399115D+00 -0.398902 -0.918507 Vib (Bot) 11 0.375397D+00 -0.425509 -0.979772 Vib (Bot) 12 0.271066D+00 -0.566924 -1.305391 Vib (Bot) 13 0.257796D+00 -0.588724 -1.355586 Vib (V=0) 0.309087D+03 2.490080 5.733622 Vib (V=0) 1 0.512968D+01 0.710090 1.635043 Vib (V=0) 2 0.271255D+01 0.433378 0.997889 Vib (V=0) 3 0.208142D+01 0.318360 0.733050 Vib (V=0) 4 0.156066D+01 0.193308 0.445108 Vib (V=0) 5 0.148304D+01 0.171153 0.394095 Vib (V=0) 6 0.132390D+01 0.121855 0.280581 Vib (V=0) 7 0.128947D+01 0.110412 0.254234 Vib (V=0) 8 0.121601D+01 0.084936 0.195573 Vib (V=0) 9 0.115785D+01 0.063652 0.146563 Vib (V=0) 10 0.113976D+01 0.056813 0.130817 Vib (V=0) 11 0.112524D+01 0.051244 0.117995 Vib (V=0) 12 0.106875D+01 0.028876 0.066490 Vib (V=0) 13 0.106255D+01 0.026348 0.060669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903668D+06 5.956009 13.714217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010047 -0.000006912 0.000004401 2 6 0.000020153 -0.000000870 -0.000004426 3 6 -0.000010290 0.000029155 -0.000002437 4 6 0.000006125 -0.000011422 0.000001822 5 6 0.000013361 -0.000007742 -0.000002350 6 6 -0.000010838 0.000009748 0.000002582 7 1 -0.000003189 0.000001954 -0.000002613 8 1 -0.000001676 0.000001912 -0.000000460 9 1 0.000000214 0.000000902 -0.000000662 10 6 -0.000000893 -0.000002263 0.000004097 11 6 -0.000012185 0.000003354 -0.000003093 12 1 -0.000002386 -0.000001704 0.000000600 13 1 -0.000002457 -0.000002000 -0.000000196 14 16 0.000005443 -0.000011218 -0.000005218 15 1 0.000002937 -0.000002231 -0.000000709 16 1 -0.000000160 -0.000000617 0.000001722 17 1 0.000001176 0.000001557 0.000001410 18 8 0.000013358 -0.000011059 0.000005132 19 8 -0.000008645 0.000009456 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029155 RMS 0.000007408 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016007 RMS 0.000004213 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 --- 0.00055 0.00395 0.00745 0.01154 0.01232 Eigenvalues --- 0.01715 0.01761 0.02306 0.02673 0.02776 Eigenvalues --- 0.02993 0.03346 0.03803 0.04163 0.04474 Eigenvalues --- 0.05361 0.06595 0.07952 0.08958 0.09073 Eigenvalues --- 0.09404 0.10895 0.10930 0.11102 0.11251 Eigenvalues --- 0.13944 0.14941 0.15149 0.15734 0.16107 Eigenvalues --- 0.16509 0.18842 0.20638 0.24318 0.24993 Eigenvalues --- 0.25208 0.25309 0.26328 0.26467 0.27454 Eigenvalues --- 0.28035 0.28112 0.35415 0.38018 0.41023 Eigenvalues --- 0.48795 0.49660 0.52485 0.53065 0.53852 Eigenvalues --- 0.68764 Angle between quadratic step and forces= 81.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050381 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 -0.00001 0.00000 -0.00006 -0.00006 2.63392 R2 2.64582 0.00000 0.00000 0.00003 0.00003 2.64585 R3 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R4 2.65887 0.00001 0.00000 0.00007 0.00007 2.65894 R5 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R6 2.65791 -0.00002 0.00000 -0.00006 -0.00006 2.65785 R7 2.80764 0.00001 0.00000 0.00005 0.00006 2.80770 R8 2.65646 0.00000 0.00000 0.00003 0.00003 2.65649 R9 2.84827 0.00000 0.00000 0.00003 0.00003 2.84830 R10 2.63448 -0.00002 0.00000 -0.00006 -0.00006 2.63442 R11 2.05993 0.00000 0.00000 -0.00001 -0.00001 2.05992 R12 2.05729 0.00000 0.00000 -0.00001 -0.00001 2.05728 R13 2.08608 0.00000 0.00000 -0.00001 -0.00001 2.08607 R14 3.44752 0.00000 0.00000 -0.00004 -0.00004 3.44748 R15 2.10060 0.00000 0.00000 0.00001 0.00001 2.10061 R16 2.09917 0.00000 0.00000 -0.00002 -0.00002 2.09915 R17 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 R18 2.68919 -0.00001 0.00000 -0.00005 -0.00005 2.68915 R19 3.26470 0.00000 0.00000 0.00008 0.00008 3.26478 R20 2.76254 0.00000 0.00000 0.00001 0.00001 2.76255 A1 2.09350 0.00000 0.00000 0.00000 0.00000 2.09351 A2 2.09526 0.00000 0.00000 0.00002 0.00002 2.09528 A3 2.09442 0.00000 0.00000 -0.00003 -0.00003 2.09440 A4 2.10421 0.00000 0.00000 0.00001 0.00001 2.10422 A5 2.09040 0.00000 0.00000 0.00001 0.00001 2.09041 A6 2.08855 0.00000 0.00000 -0.00002 -0.00002 2.08853 A7 2.08632 0.00000 0.00000 -0.00004 -0.00004 2.08628 A8 2.08365 0.00000 0.00000 -0.00011 -0.00011 2.08353 A9 2.11321 0.00000 0.00000 0.00015 0.00015 2.11336 A10 2.08347 0.00000 0.00000 0.00003 0.00003 2.08350 A11 2.15852 0.00000 0.00000 -0.00002 -0.00002 2.15850 A12 2.04120 0.00000 0.00000 -0.00001 -0.00001 2.04119 A13 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A14 2.09010 0.00000 0.00000 -0.00004 -0.00004 2.09006 A15 2.08586 0.00000 0.00000 0.00004 0.00004 2.08591 A16 2.09164 0.00000 0.00000 -0.00001 -0.00001 2.09163 A17 2.09538 0.00000 0.00000 -0.00002 -0.00002 2.09535 A18 2.09617 0.00000 0.00000 0.00003 0.00003 2.09620 A19 1.98047 0.00000 0.00000 -0.00002 -0.00002 1.98046 A20 1.87099 0.00000 0.00000 0.00006 0.00006 1.87104 A21 1.93141 0.00000 0.00000 -0.00008 -0.00008 1.93133 A22 1.92466 -0.00001 0.00000 -0.00003 -0.00003 1.92464 A23 1.83049 0.00000 0.00000 0.00006 0.00006 1.83055 A24 1.92654 0.00000 0.00000 0.00001 0.00001 1.92655 A25 1.93383 0.00000 0.00000 -0.00004 -0.00004 1.93378 A26 1.93087 0.00000 0.00000 0.00005 0.00005 1.93092 A27 2.03649 0.00000 0.00000 -0.00021 -0.00021 2.03628 A28 1.89827 0.00000 0.00000 0.00002 0.00002 1.89829 A29 1.87065 0.00000 0.00000 0.00024 0.00024 1.87089 A30 1.78469 0.00000 0.00000 -0.00005 -0.00005 1.78464 A31 1.64976 -0.00001 0.00000 -0.00020 -0.00020 1.64956 A32 1.88195 0.00001 0.00000 0.00017 0.00017 1.88212 A33 1.82101 0.00000 0.00000 -0.00010 -0.00010 1.82091 A34 1.99334 0.00001 0.00000 -0.00027 -0.00027 1.99307 D1 -0.00327 0.00000 0.00000 0.00002 0.00002 -0.00325 D2 -3.13740 0.00000 0.00000 0.00000 0.00000 -3.13740 D3 3.13705 0.00000 0.00000 0.00003 0.00003 3.13708 D4 0.00291 0.00000 0.00000 0.00001 0.00001 0.00292 D5 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00033 D6 3.14009 0.00000 0.00000 0.00002 0.00002 3.14011 D7 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14065 D8 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D9 0.00535 0.00000 0.00000 -0.00002 -0.00002 0.00534 D10 -3.13122 0.00000 0.00000 0.00007 0.00007 -3.13115 D11 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D12 0.00292 0.00000 0.00000 0.00008 0.00008 0.00301 D13 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D14 3.14024 0.00000 0.00000 -0.00016 -0.00016 3.14008 D15 3.13265 0.00000 0.00000 -0.00009 -0.00009 3.13256 D16 -0.00646 0.00000 0.00000 -0.00025 -0.00025 -0.00671 D17 -0.35056 0.00000 0.00000 -0.00051 -0.00051 -0.35106 D18 -2.47983 0.00000 0.00000 -0.00050 -0.00050 -2.48033 D19 1.70157 0.00000 0.00000 -0.00050 -0.00050 1.70107 D20 2.79613 0.00000 0.00000 -0.00042 -0.00042 2.79571 D21 0.66686 0.00000 0.00000 -0.00041 -0.00041 0.66645 D22 -1.43493 0.00000 0.00000 -0.00042 -0.00042 -1.43534 D23 0.00030 0.00000 0.00000 0.00002 0.00002 0.00032 D24 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 D25 3.13957 0.00000 0.00000 0.00017 0.00017 3.13974 D26 0.00107 0.00000 0.00000 0.00016 0.00016 0.00122 D27 -2.20034 0.00000 0.00000 0.00128 0.00128 -2.19906 D28 1.97609 0.00000 0.00000 0.00124 0.00124 1.97733 D29 -0.05370 0.00000 0.00000 0.00140 0.00140 -0.05229 D30 0.94368 0.00000 0.00000 0.00112 0.00112 0.94480 D31 -1.16307 0.00000 0.00000 0.00108 0.00108 -1.16199 D32 3.09033 0.00000 0.00000 0.00125 0.00125 3.09157 D33 0.00180 0.00000 0.00000 -0.00001 -0.00001 0.00179 D34 -3.13861 0.00000 0.00000 -0.00003 -0.00003 -3.13864 D35 3.14032 0.00000 0.00000 0.00000 0.00000 3.14031 D36 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D37 -1.11234 0.00000 0.00000 0.00019 0.00019 -1.11215 D38 -2.97356 0.00001 0.00000 0.00034 0.00034 -2.97322 D39 3.00705 0.00000 0.00000 0.00020 0.00020 3.00724 D40 1.14583 0.00000 0.00000 0.00034 0.00034 1.14617 D41 0.99254 0.00000 0.00000 0.00014 0.00014 0.99268 D42 -0.86868 0.00000 0.00000 0.00028 0.00028 -0.86840 D43 -0.63183 0.00000 0.00000 -0.00166 -0.00166 -0.63349 D44 1.54715 0.00000 0.00000 -0.00167 -0.00167 1.54548 D45 -2.74094 0.00000 0.00000 -0.00158 -0.00158 -2.74252 D46 1.14173 0.00000 0.00000 0.00096 0.00096 1.14268 D47 3.05647 0.00001 0.00000 0.00106 0.00106 3.05753 Item Value Threshold Converged? 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ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 04:53:31 2017.