Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040914/Gau-48682.inp" -scrdir="/home/scan-user-1/run/10040914/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 48683. 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 16-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.485575.cx1/rwf --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 -1.71896 -1.44367 0.12674 C -0.55916 -0.65241 0.24398 C -0.66282 0.74113 0.10005 C -1.91801 1.31976 -0.15973 C -3.05963 0.52856 -0.27205 C -2.9582 -0.86039 -0.12895 H -1.64607 -2.52472 0.23441 H -2.00005 2.40017 -0.27694 H -4.02565 0.98778 -0.4726 H -3.84632 -1.48372 -0.21938 O 2.35615 0.78622 0.97263 C 0.72749 -1.34251 0.54345 H 0.80092 -1.53794 1.6332 H 0.77053 -2.33289 0.04818 C 0.51235 1.67908 0.17062 H 0.33069 2.51659 0.87775 H 0.74382 2.09002 -0.83631 O 2.87411 -0.63144 -1.12154 S 2.85041 -0.69815 0.34073 Add virtual bond connecting atoms C12 and S19 Dist= 4.21D+00. Add virtual bond connecting atoms C15 and O11 Dist= 4.16D+00. The following ModRedundant input section has been read: B 11 15 F B 12 19 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 estimate D2E/DX2 ! ! R2 R(1,6) 1.3933 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4048 estimate D2E/DX2 ! ! R5 R(2,12) 1.4904 estimate D2E/DX2 ! ! R6 R(3,4) 1.4063 estimate D2E/DX2 ! ! R7 R(3,15) 1.5052 estimate D2E/DX2 ! ! R8 R(4,5) 1.3935 estimate D2E/DX2 ! ! R9 R(4,8) 1.0898 estimate D2E/DX2 ! ! R10 R(5,6) 1.4 estimate D2E/DX2 ! ! R11 R(5,9) 1.0883 estimate D2E/DX2 ! ! R12 R(6,10) 1.0888 estimate D2E/DX2 ! ! R13 R(11,15) 2.2 Frozen ! ! R14 R(11,19) 1.6873 estimate D2E/DX2 ! ! R15 R(12,13) 1.1096 estimate D2E/DX2 ! ! R16 R(12,14) 1.1081 estimate D2E/DX2 ! ! R17 R(12,19) 2.2278 Frozen ! ! R18 R(15,16) 1.1111 estimate D2E/DX2 ! ! R19 R(15,17) 1.1119 estimate D2E/DX2 ! ! R20 R(18,19) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8193 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6215 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.5589 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.1998 estimate D2E/DX2 ! ! A5 A(1,2,12) 117.8609 estimate D2E/DX2 ! ! A6 A(3,2,12) 122.929 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5338 estimate D2E/DX2 ! ! A8 A(2,3,15) 123.7608 estimate D2E/DX2 ! ! A9 A(4,3,15) 116.6847 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8278 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.6658 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.5062 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.7161 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.1641 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.1196 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9029 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.071 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.026 estimate D2E/DX2 ! ! A19 A(15,11,19) 117.7757 estimate D2E/DX2 ! ! A20 A(2,12,13) 109.6344 estimate D2E/DX2 ! ! A21 A(2,12,14) 110.9486 estimate D2E/DX2 ! ! A22 A(2,12,19) 132.0998 estimate D2E/DX2 ! ! A23 A(13,12,14) 106.1991 estimate D2E/DX2 ! ! A24 A(13,12,19) 94.4311 estimate D2E/DX2 ! ! A25 A(14,12,19) 100.4177 estimate D2E/DX2 ! ! A26 A(3,15,11) 114.7405 estimate D2E/DX2 ! ! A27 A(3,15,16) 111.8324 estimate D2E/DX2 ! ! A28 A(3,15,17) 110.5093 estimate D2E/DX2 ! ! A29 A(11,15,16) 102.1776 estimate D2E/DX2 ! ! A30 A(11,15,17) 107.7974 estimate D2E/DX2 ! ! A31 A(16,15,17) 109.3783 estimate D2E/DX2 ! ! A32 A(11,19,12) 86.6312 estimate D2E/DX2 ! ! A33 A(11,19,18) 109.7992 estimate D2E/DX2 ! ! A34 A(12,19,18) 96.8632 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0106 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 178.8765 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8359 estimate D2E/DX2 ! ! D4 D(7,1,2,12) -1.2982 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0128 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.8658 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.8382 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0404 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0979 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -178.3887 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -178.9033 estimate D2E/DX2 ! ! D12 D(12,2,3,15) 2.8059 estimate D2E/DX2 ! ! D13 D(1,2,12,13) -81.7312 estimate D2E/DX2 ! ! D14 D(1,2,12,14) 35.2529 estimate D2E/DX2 ! ! D15 D(1,2,12,19) 162.6163 estimate D2E/DX2 ! ! D16 D(3,2,12,13) 97.0893 estimate D2E/DX2 ! ! D17 D(3,2,12,14) -145.9266 estimate D2E/DX2 ! ! D18 D(3,2,12,19) -18.5632 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.1907 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.6819 estimate D2E/DX2 ! ! D21 D(15,3,4,5) 178.6004 estimate D2E/DX2 ! ! D22 D(15,3,4,8) -1.2722 estimate D2E/DX2 ! ! D23 D(2,3,15,11) -13.4443 estimate D2E/DX2 ! ! D24 D(2,3,15,16) -129.2181 estimate D2E/DX2 ! ! D25 D(2,3,15,17) 108.6755 estimate D2E/DX2 ! ! D26 D(4,3,15,11) 168.22 estimate D2E/DX2 ! ! D27 D(4,3,15,16) 52.4462 estimate D2E/DX2 ! ! D28 D(4,3,15,17) -69.6602 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.1932 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9592 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.6796 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.168 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1033 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.7754 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9509 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0722 estimate D2E/DX2 ! ! D37 D(19,11,15,3) 48.536 estimate D2E/DX2 ! ! D38 D(19,11,15,16) 169.7573 estimate D2E/DX2 ! ! D39 D(19,11,15,17) -75.0428 estimate D2E/DX2 ! ! D40 D(15,11,19,12) -45.3531 estimate D2E/DX2 ! ! D41 D(15,11,19,18) 50.7337 estimate D2E/DX2 ! ! D42 D(2,12,19,11) 42.561 estimate D2E/DX2 ! ! D43 D(2,12,19,18) -66.9918 estimate D2E/DX2 ! ! D44 D(13,12,19,11) -79.0564 estimate D2E/DX2 ! ! D45 D(13,12,19,18) 171.3908 estimate D2E/DX2 ! ! D46 D(14,12,19,11) 173.5611 estimate D2E/DX2 ! ! D47 D(14,12,19,18) 64.0083 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 -1.718960 -1.443671 0.126744 2 6 0 -0.559158 -0.652411 0.243975 3 6 0 -0.662815 0.741125 0.100052 4 6 0 -1.918007 1.319763 -0.159725 5 6 0 -3.059630 0.528557 -0.272046 6 6 0 -2.958196 -0.860391 -0.128950 7 1 0 -1.646074 -2.524717 0.234406 8 1 0 -2.000049 2.400172 -0.276936 9 1 0 -4.025654 0.987781 -0.472602 10 1 0 -3.846321 -1.483720 -0.219376 11 8 0 2.356153 0.786224 0.972628 12 6 0 0.727494 -1.342510 0.543451 13 1 0 0.800915 -1.537937 1.633204 14 1 0 0.770528 -2.332887 0.048177 15 6 0 0.512354 1.679082 0.170624 16 1 0 0.330686 2.516590 0.877752 17 1 0 0.743823 2.090023 -0.836307 18 8 0 2.874110 -0.631437 -1.121536 19 16 0 2.850408 -0.698145 0.340727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408892 0.000000 3 C 2.426827 1.404778 0.000000 4 C 2.785364 2.428768 1.406347 0.000000 5 C 2.417874 2.813063 2.434823 1.393530 0.000000 6 C 1.393306 2.436742 2.808215 2.415784 1.399979 7 H 1.088836 2.164950 3.413294 3.874185 3.402516 8 H 3.875190 3.415520 2.163967 1.089841 2.150739 9 H 3.404704 3.901321 3.420155 2.156451 1.088261 10 H 2.155706 3.422164 3.897009 3.403156 2.161230 11 O 4.721705 3.331613 3.142863 4.453687 5.562941 12 C 2.483750 1.490435 2.543835 3.818485 4.302120 13 H 2.937359 2.136331 3.112424 4.332849 4.775373 14 H 2.644698 2.151837 3.392155 4.540187 4.791713 15 C 3.838264 2.566978 1.505246 2.478890 3.778721 16 H 4.522027 3.352024 2.178104 2.750522 4.094942 17 H 4.413588 3.222687 2.162157 2.852438 4.150039 18 O 4.828480 3.694914 3.985730 5.262760 6.105447 19 S 4.634730 3.411245 3.804229 5.201940 6.067029 6 7 8 9 10 6 C 0.000000 7 H 2.150273 0.000000 8 H 3.401649 4.964000 0.000000 9 H 2.161782 4.301151 2.477137 0.000000 10 H 1.088798 2.476021 4.300773 2.490904 0.000000 11 O 5.671606 5.246439 4.810689 6.546508 6.711498 12 C 3.777416 2.669634 4.703211 5.390272 4.639141 13 H 4.206563 2.986323 5.196416 5.840329 5.003178 14 H 4.012854 2.431346 5.493964 5.856740 4.701911 15 C 4.310845 4.725971 2.651877 4.635208 5.399395 16 H 4.820186 5.453095 2.603686 4.810240 5.886727 17 H 4.786464 5.306021 2.817432 4.908679 5.849929 18 O 5.920594 5.084796 5.801847 7.116862 6.834067 19 S 5.829820 4.854484 5.788610 7.126295 6.765872 11 12 13 14 15 11 O 0.000000 12 C 2.714449 0.000000 13 H 2.873473 1.109569 0.000000 14 H 3.619070 1.108149 1.773465 0.000000 15 C 2.200000 3.052098 3.545648 4.022132 0.000000 16 H 2.665649 3.893824 4.151025 4.939543 1.111059 17 H 2.751680 3.699497 4.389059 4.510561 1.111917 18 O 2.581388 2.808160 3.564894 2.947578 3.547685 19 S 1.687287 2.227794 2.564404 2.661553 3.338658 16 17 18 19 16 H 0.000000 17 H 1.814012 0.000000 18 O 4.514004 3.467827 0.000000 19 S 4.119698 3.687410 1.463976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.843936 -1.474172 -0.132726 2 6 0 0.743860 -0.595529 -0.185590 3 6 0 0.960548 0.783921 -0.032076 4 6 0 2.267205 1.261806 0.173075 5 6 0 3.348948 0.384667 0.221911 6 6 0 3.134864 -0.990388 0.069164 7 1 0 1.683523 -2.544919 -0.248196 8 1 0 2.437139 2.331087 0.297635 9 1 0 4.355673 0.766300 0.380572 10 1 0 3.975951 -1.680589 0.110115 11 8 0 -2.083925 1.070577 -0.757749 12 6 0 -0.604534 -1.181588 -0.430057 13 1 0 -0.744054 -1.355345 -1.517019 14 1 0 -0.699816 -2.172785 0.056198 15 6 0 -0.141402 1.809325 -0.036044 16 1 0 0.070253 2.640597 -0.742190 17 1 0 -0.292952 2.222286 0.985160 18 8 0 -2.609438 -0.333314 1.343796 19 16 0 -2.659960 -0.380811 -0.118537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1807402 0.5790584 0.4995861 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0132391300 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=1902639. 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) = 0.100555129454 A.U. after 24 cycles NFock= 23 Conv=0.84D-08 -V/T= 1.0030 ********************************************************************** 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 -- -1.12083 -1.10974 -1.00793 -0.98652 -0.94677 Alpha occ. eigenvalues -- -0.89662 -0.84190 -0.78845 -0.75606 -0.71208 Alpha occ. eigenvalues -- -0.63263 -0.58187 -0.58135 -0.57460 -0.54401 Alpha occ. eigenvalues -- -0.53138 -0.52266 -0.51220 -0.49334 -0.47696 Alpha occ. eigenvalues -- -0.46951 -0.45855 -0.45041 -0.40797 -0.38952 Alpha occ. eigenvalues -- -0.36900 -0.36715 -0.35275 -0.31003 Alpha virt. eigenvalues -- -0.06254 -0.00565 0.00015 0.01365 0.04069 Alpha virt. eigenvalues -- 0.05842 0.08523 0.10864 0.14135 0.15516 Alpha virt. eigenvalues -- 0.16163 0.16350 0.16988 0.17227 0.17652 Alpha virt. eigenvalues -- 0.17970 0.19570 0.20100 0.20650 0.21306 Alpha virt. eigenvalues -- 0.21495 0.21809 0.21930 0.22283 0.22570 Alpha virt. eigenvalues -- 0.23048 0.24433 0.26670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254913 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.765786 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.220277 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.098399 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.198526 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.069350 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 0.836959 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860981 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845011 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856060 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.735954 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.605844 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841827 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842015 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.761796 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861970 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854382 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.684407 19 S 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.805543 Mulliken charges: 1 1 C -0.254913 2 C 0.234214 3 C -0.220277 4 C -0.098399 5 C -0.198526 6 C -0.069350 7 H 0.163041 8 H 0.139019 9 H 0.154989 10 H 0.143940 11 O -0.735954 12 C -0.605844 13 H 0.158173 14 H 0.157985 15 C 0.238204 16 H 0.138030 17 H 0.145618 18 O -0.684407 19 S 1.194457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091872 2 C 0.234214 3 C -0.220277 4 C 0.040620 5 C -0.043537 6 C 0.074590 11 O -0.735954 12 C -0.289686 15 C 0.521853 18 O -0.684407 19 S 1.194457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7365 Y= 0.4423 Z= -2.0087 Tot= 3.4233 N-N= 3.300132391300D+02 E-N=-5.897230032253D+02 KE=-3.371684045577D+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 -0.004497009 -0.000511058 -0.000944236 2 6 0.033503662 0.000780568 -0.001146272 3 6 0.028202290 -0.000690529 0.006842330 4 6 -0.000306287 0.004133248 0.000146684 5 6 0.001479689 0.002588349 -0.000327641 6 6 0.002635980 -0.001862538 0.000725656 7 1 0.000430439 -0.000200337 0.000060604 8 1 -0.000810565 0.000131938 -0.000045625 9 1 0.000265341 0.000186905 0.000047519 10 1 -0.000372315 -0.000201372 -0.000007562 11 8 -0.039539689 -0.009640294 -0.042782722 12 6 0.028249184 -0.017080739 0.013986252 13 1 0.000043736 0.004550330 -0.007172205 14 1 0.003556159 0.010800362 -0.000313831 15 6 -0.003249485 -0.011050946 0.004306861 16 1 0.021269529 -0.015648333 0.006835253 17 1 0.021689094 -0.014318820 0.010281434 18 8 0.011444040 -0.003106110 0.005295521 19 16 -0.103993795 0.051139376 0.004211982 ------------------------------------------------------------------- Cartesian Forces: Max 0.103993795 RMS 0.019776429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084186965 RMS 0.014425681 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 --- 0.00639 0.00894 0.01406 0.01503 0.01647 Eigenvalues --- 0.02054 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.02892 0.05021 0.05952 0.07128 Eigenvalues --- 0.07914 0.11822 0.12075 0.12647 0.13383 Eigenvalues --- 0.14496 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20602 0.22000 0.22277 0.22751 0.24217 Eigenvalues --- 0.24681 0.31354 0.32398 0.32488 0.32646 Eigenvalues --- 0.32691 0.32797 0.34831 0.34947 0.34952 Eigenvalues --- 0.35014 0.36404 0.40485 0.41169 0.44296 Eigenvalues --- 0.45151 0.45825 0.46526 0.899601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.14444068D-02 EMin= 6.38756104D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.04334669 RMS(Int)= 0.00274567 Iteration 2 RMS(Cart)= 0.00239567 RMS(Int)= 0.00186364 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00186363 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00186363 Iteration 1 RMS(Cart)= 0.00015176 RMS(Int)= 0.00003481 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00003611 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00003633 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66242 0.00230 0.00000 0.00482 0.00487 2.66729 R2 2.63297 -0.00155 0.00000 -0.00326 -0.00318 2.62979 R3 2.05760 0.00023 0.00000 0.00048 0.00048 2.05809 R4 2.65465 0.00260 0.00000 0.01156 0.01165 2.66630 R5 2.81651 -0.02554 0.00000 -0.05038 -0.04943 2.76708 R6 2.65761 0.00092 0.00000 0.00235 0.00227 2.65988 R7 2.84450 -0.02390 0.00000 -0.05049 -0.05126 2.79324 R8 2.63339 -0.00221 0.00000 -0.00445 -0.00450 2.62889 R9 2.05950 0.00020 0.00000 0.00041 0.00041 2.05991 R10 2.64558 0.00225 0.00000 0.00188 0.00191 2.64748 R11 2.05652 -0.00017 0.00000 -0.00034 -0.00034 2.05617 R12 2.05753 0.00042 0.00000 0.00087 0.00087 2.05840 R13 4.15740 -0.08419 0.00000 0.00000 0.00000 4.15740 R14 3.18851 -0.05667 0.00000 -0.11619 -0.11623 3.07228 R15 2.09678 -0.00784 0.00000 -0.01725 -0.01725 2.07953 R16 2.09410 -0.00937 0.00000 -0.02054 -0.02054 2.07356 R17 4.20992 -0.06048 0.00000 0.00000 0.00000 4.20992 R18 2.09960 -0.01092 0.00000 -0.02413 -0.02413 2.07547 R19 2.10122 -0.01009 0.00000 -0.02234 -0.02234 2.07888 R20 2.76651 -0.00525 0.00000 -0.00451 -0.00451 2.76200 A1 2.10870 -0.00022 0.00000 0.00337 0.00348 2.11217 A2 2.08779 -0.00032 0.00000 -0.00341 -0.00346 2.08433 A3 2.08670 0.00054 0.00000 0.00004 -0.00001 2.08668 A4 2.08043 -0.00192 0.00000 -0.00819 -0.00859 2.07184 A5 2.05706 0.00023 0.00000 -0.01438 -0.01482 2.04225 A6 2.14552 0.00169 0.00000 0.02255 0.02338 2.16889 A7 2.08626 0.00180 0.00000 0.00292 0.00334 2.08960 A8 2.16003 0.00684 0.00000 0.03493 0.03390 2.19393 A9 2.03653 -0.00866 0.00000 -0.03793 -0.03732 1.99921 A10 2.10884 -0.00119 0.00000 -0.00017 -0.00034 2.10850 A11 2.08856 0.00141 0.00000 0.00336 0.00345 2.09201 A12 2.08578 -0.00022 0.00000 -0.00320 -0.00312 2.08266 A13 2.08944 0.00054 0.00000 0.00018 0.00013 2.08957 A14 2.09726 -0.00056 0.00000 -0.00126 -0.00123 2.09603 A15 2.09648 0.00002 0.00000 0.00108 0.00110 2.09759 A16 2.09270 0.00100 0.00000 0.00190 0.00198 2.09468 A17 2.09563 -0.00046 0.00000 -0.00077 -0.00081 2.09483 A18 2.09485 -0.00055 0.00000 -0.00113 -0.00117 2.09368 A19 2.05557 -0.01081 0.00000 -0.05071 -0.05151 2.00406 A20 1.91348 0.00741 0.00000 0.02797 0.02768 1.94116 A21 1.93642 0.01170 0.00000 0.03410 0.03127 1.96769 A22 2.30558 -0.03324 0.00000 -0.09895 -0.09780 2.20778 A23 1.85352 0.00024 0.00000 0.02759 0.02660 1.88013 A24 1.64813 0.00890 0.00000 0.02262 0.02234 1.67047 A25 1.75262 0.00853 0.00000 0.00530 0.00437 1.75699 A26 2.00260 -0.00159 0.00000 -0.01926 -0.01994 1.98266 A27 1.95184 0.01481 0.00000 0.07589 0.07075 2.02259 A28 1.92875 0.01492 0.00000 0.07905 0.07307 2.00182 A29 1.78334 -0.01718 0.00000 -0.10205 -0.10028 1.68305 A30 1.88142 -0.01936 0.00000 -0.11061 -0.10868 1.77274 A31 1.90901 0.00550 0.00000 0.06315 0.05100 1.96001 A32 1.51200 0.02740 0.00000 0.06718 0.06633 1.57833 A33 1.91636 0.00595 0.00000 0.03972 0.03620 1.95255 A34 1.69058 0.01675 0.00000 0.06817 0.06641 1.75699 D1 0.00019 -0.00055 0.00000 -0.00362 -0.00378 -0.00360 D2 3.12198 -0.00066 0.00000 -0.00511 -0.00511 3.11687 D3 3.13873 -0.00019 0.00000 -0.00118 -0.00127 3.13745 D4 -0.02266 -0.00030 0.00000 -0.00268 -0.00260 -0.02526 D5 -0.00022 0.00007 0.00000 0.00033 0.00040 0.00017 D6 3.13925 0.00020 0.00000 0.00140 0.00146 3.14071 D7 -3.13877 -0.00029 0.00000 -0.00210 -0.00211 -3.14087 D8 0.00071 -0.00015 0.00000 -0.00103 -0.00104 -0.00034 D9 -0.00171 0.00075 0.00000 0.00557 0.00574 0.00403 D10 -3.11347 0.00160 0.00000 0.00928 0.00979 -3.10368 D11 -3.12245 0.00090 0.00000 0.00761 0.00766 -3.11479 D12 0.04897 0.00174 0.00000 0.01132 0.01171 0.06068 D13 -1.42648 -0.00435 0.00000 -0.02123 -0.02138 -1.44786 D14 0.61528 0.00744 0.00000 0.04996 0.05080 0.66608 D15 2.83819 0.00044 0.00000 -0.00777 -0.00719 2.83100 D16 1.69453 -0.00451 0.00000 -0.02318 -0.02321 1.67131 D17 -2.54690 0.00728 0.00000 0.04801 0.04897 -2.49793 D18 -0.32399 0.00027 0.00000 -0.00972 -0.00902 -0.33301 D19 0.00333 -0.00050 0.00000 -0.00436 -0.00443 -0.00110 D20 -3.13604 -0.00011 0.00000 -0.00161 -0.00159 -3.13763 D21 3.11716 -0.00104 0.00000 -0.00663 -0.00692 3.11025 D22 -0.02220 -0.00065 0.00000 -0.00388 -0.00408 -0.02629 D23 -0.23465 0.00069 0.00000 0.00215 0.00213 -0.23252 D24 -2.25528 0.01343 0.00000 0.09288 0.09668 -2.15860 D25 1.89674 -0.01444 0.00000 -0.09654 -0.10086 1.79589 D26 2.93599 0.00136 0.00000 0.00516 0.00543 2.94142 D27 0.91536 0.01409 0.00000 0.09589 0.09997 1.01533 D28 -1.21580 -0.01377 0.00000 -0.09353 -0.09756 -1.31336 D29 -0.00337 0.00002 0.00000 0.00107 0.00100 -0.00237 D30 3.14088 0.00016 0.00000 0.00131 0.00133 -3.14097 D31 3.13600 -0.00036 0.00000 -0.00167 -0.00181 3.13419 D32 -0.00293 -0.00022 0.00000 -0.00143 -0.00148 -0.00441 D33 0.00180 0.00020 0.00000 0.00097 0.00103 0.00283 D34 -3.13767 0.00006 0.00000 -0.00010 -0.00003 -3.13771 D35 3.14074 0.00006 0.00000 0.00072 0.00070 3.14143 D36 0.00126 -0.00008 0.00000 -0.00035 -0.00036 0.00090 D37 0.84711 -0.00089 0.00000 0.00992 0.00915 0.85626 D38 2.96282 0.00487 0.00000 0.02414 0.02128 2.98411 D39 -1.30974 -0.00435 0.00000 0.00522 0.00706 -1.30269 D40 -0.79156 -0.01668 0.00000 -0.04860 -0.04937 -0.84093 D41 0.88547 0.01075 0.00000 0.04694 0.04831 0.93378 D42 0.74283 0.00569 0.00000 0.04378 0.04550 0.78833 D43 -1.16923 -0.00290 0.00000 -0.00207 -0.00361 -1.17284 D44 -1.37979 0.00625 0.00000 0.04092 0.04286 -1.33694 D45 2.99133 -0.00234 0.00000 -0.00493 -0.00626 2.98508 D46 3.02921 0.00289 0.00000 0.00697 0.00977 3.03898 D47 1.11716 -0.00570 0.00000 -0.03888 -0.03935 1.07781 Item Value Threshold Converged? Maximum Force 0.057568 0.000450 NO RMS Force 0.010083 0.000300 NO Maximum Displacement 0.185929 0.001800 NO RMS Displacement 0.043468 0.001200 NO Predicted change in Energy=-2.316006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719965 -1.452568 0.136662 2 6 0 -0.549837 -0.672970 0.260254 3 6 0 -0.647807 0.725877 0.104071 4 6 0 -1.898914 1.312226 -0.164485 5 6 0 -3.042867 0.529015 -0.279581 6 6 0 -2.951074 -0.860896 -0.129631 7 1 0 -1.657067 -2.533796 0.251172 8 1 0 -1.976574 2.392333 -0.289231 9 1 0 -4.004039 0.994458 -0.487977 10 1 0 -3.843724 -1.478163 -0.222587 11 8 0 2.332627 0.812156 0.963110 12 6 0 0.692244 -1.382720 0.572660 13 1 0 0.784298 -1.567614 1.653543 14 1 0 0.768219 -2.350222 0.060610 15 6 0 0.479294 1.680729 0.156426 16 1 0 0.389839 2.488045 0.895669 17 1 0 0.816370 2.048116 -0.824195 18 8 0 2.836550 -0.533048 -1.155008 19 16 0 2.764033 -0.609467 0.302779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411471 0.000000 3 C 2.428211 1.410945 0.000000 4 C 2.786898 2.437502 1.407550 0.000000 5 C 2.418677 2.819821 2.433568 1.391149 0.000000 6 C 1.391623 2.439932 2.806689 2.414687 1.400987 7 H 1.089092 2.165343 3.415510 3.875970 3.403374 8 H 3.876919 3.425434 2.167345 1.090057 2.146864 9 H 3.405159 3.907900 3.418618 2.153410 1.088080 10 H 2.154081 3.425078 3.895944 3.401754 2.161801 11 O 4.715453 3.317861 3.102963 4.407662 5.524526 12 C 2.452290 1.464276 2.541947 3.810540 4.281600 13 H 2.930102 2.126395 3.116390 4.335704 4.772842 14 H 2.646248 2.142499 3.386651 4.536275 4.788540 15 C 3.828144 2.570951 1.478121 2.427891 3.731242 16 H 4.533850 3.358387 2.192846 2.782960 4.123406 17 H 4.428435 3.232161 2.180323 2.889554 4.183059 18 O 4.824496 3.672896 3.912917 5.177914 6.038369 19 S 4.565595 3.314751 3.669235 5.065009 5.946039 6 7 8 9 10 6 C 0.000000 7 H 2.148966 0.000000 8 H 3.399798 4.965971 0.000000 9 H 2.163213 4.301534 2.470662 0.000000 10 H 1.089258 2.473919 4.297840 2.491985 0.000000 11 O 5.648954 5.255464 4.757576 6.503248 6.693187 12 C 3.746902 2.635828 4.702815 5.369451 4.606140 13 H 4.199067 2.976645 5.203649 5.837679 4.994642 14 H 4.010913 2.439677 5.490729 5.853399 4.702201 15 C 4.278915 4.726016 2.595435 4.581103 5.367563 16 H 4.840284 5.461143 2.648218 4.842669 5.907991 17 H 4.810240 5.316786 2.864474 4.945663 5.874781 18 O 5.886890 5.115949 5.698560 7.040730 6.810926 19 S 5.736954 4.822015 5.642219 7.000334 6.685289 11 12 13 14 15 11 O 0.000000 12 C 2.767812 0.000000 13 H 2.921870 1.100440 0.000000 14 H 3.641774 1.097282 1.774872 0.000000 15 C 2.200000 3.098921 3.589724 4.042428 0.000000 16 H 2.566628 3.895973 4.144676 4.924361 1.098290 17 H 2.649734 3.706378 4.383345 4.486711 1.100096 18 O 2.559284 2.881810 3.629053 3.009626 3.489602 19 S 1.625780 2.227794 2.581078 2.659352 3.238278 16 17 18 19 16 H 0.000000 17 H 1.825759 0.000000 18 O 4.395302 3.294385 0.000000 19 S 3.947518 3.482270 1.461589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854889 -1.463649 -0.117383 2 6 0 0.725234 -0.621007 -0.195387 3 6 0 0.906548 0.770716 -0.050480 4 6 0 2.198280 1.287854 0.162104 5 6 0 3.301264 0.443027 0.232743 6 6 0 3.126868 -0.940098 0.093757 7 1 0 1.727803 -2.540060 -0.223725 8 1 0 2.340465 2.362360 0.278055 9 1 0 4.294558 0.855281 0.398061 10 1 0 3.987345 -1.605427 0.152050 11 8 0 -2.098372 1.019019 -0.783404 12 6 0 -0.566142 -1.261973 -0.451544 13 1 0 -0.713986 -1.444392 -1.526642 14 1 0 -0.673443 -2.222439 0.068090 15 6 0 -0.167520 1.786159 -0.060004 16 1 0 -0.065219 2.585333 -0.806394 17 1 0 -0.441982 2.174203 0.932117 18 8 0 -2.585253 -0.290668 1.360798 19 16 0 -2.578941 -0.374865 -0.098350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1750191 0.5949329 0.5127058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3491298001 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= 0.999933 0.009826 0.000305 -0.006136 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.734735651009E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006322012 0.000858252 -0.001245412 2 6 0.017234310 0.006721416 -0.002848244 3 6 0.017939569 -0.004816780 0.005011503 4 6 -0.003006854 0.002668441 -0.000469347 5 6 0.000311814 0.001901576 -0.000458901 6 6 0.001849367 -0.001933585 0.000532865 7 1 0.000407699 -0.000219848 0.000095146 8 1 -0.000558454 0.000247019 0.000047809 9 1 -0.000061903 -0.000010510 0.000066856 10 1 -0.000419019 -0.000077966 -0.000061780 11 8 -0.046335351 -0.001121102 -0.039256422 12 6 0.042988132 -0.003555657 0.006635615 13 1 0.000921236 0.002889826 -0.003976232 14 1 0.002940040 0.005966738 -0.000806902 15 6 0.020798704 -0.012306919 0.010830495 16 1 0.013318722 -0.010818872 0.005880175 17 1 0.014603133 -0.010742643 0.006259753 18 8 0.004521799 -0.002425123 0.003887775 19 16 -0.081130932 0.026775737 0.009875249 ------------------------------------------------------------------- Cartesian Forces: Max 0.081130932 RMS 0.016378973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077108457 RMS 0.011532851 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= -2.71D-02 DEPred=-2.32D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1272D+00 Trust test= 1.17D+00 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.00940 0.01405 0.01541 0.01654 Eigenvalues --- 0.02055 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.03326 0.05274 0.05333 0.06104 Eigenvalues --- 0.08131 0.11561 0.11825 0.12016 0.12381 Eigenvalues --- 0.14371 0.15995 0.16000 0.16000 0.16002 Eigenvalues --- 0.19218 0.20804 0.22000 0.22749 0.24143 Eigenvalues --- 0.24675 0.29461 0.32023 0.32434 0.32579 Eigenvalues --- 0.32731 0.33075 0.34573 0.34832 0.34948 Eigenvalues --- 0.34953 0.35016 0.40492 0.41169 0.44707 Eigenvalues --- 0.45139 0.45827 0.46521 0.899071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.34053548D-03 EMin= 6.48164585D-03 Quartic linear search produced a step of 1.46606. Iteration 1 RMS(Cart)= 0.08285286 RMS(Int)= 0.01160643 Iteration 2 RMS(Cart)= 0.00879847 RMS(Int)= 0.00868451 Iteration 3 RMS(Cart)= 0.00006236 RMS(Int)= 0.00868430 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00868430 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00868430 Iteration 1 RMS(Cart)= 0.00068120 RMS(Int)= 0.00015214 Iteration 2 RMS(Cart)= 0.00005319 RMS(Int)= 0.00015751 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00015836 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 0.00429 0.00714 0.01706 0.02444 2.69173 R2 2.62979 -0.00118 -0.00466 -0.00248 -0.00670 2.62308 R3 2.05809 0.00025 0.00071 0.00084 0.00155 2.05963 R4 2.66630 -0.00208 0.01709 -0.01093 0.00614 2.67244 R5 2.76708 -0.00711 -0.07247 0.05869 -0.00964 2.75745 R6 2.65988 0.00408 0.00333 0.02040 0.02328 2.68317 R7 2.79324 -0.01255 -0.07515 0.01271 -0.06618 2.72707 R8 2.62889 -0.00098 -0.00660 0.00090 -0.00592 2.62297 R9 2.05991 0.00028 0.00060 0.00118 0.00177 2.06168 R10 2.64748 0.00130 0.00279 -0.00111 0.00190 2.64939 R11 2.05617 0.00004 -0.00050 0.00091 0.00041 2.05658 R12 2.05840 0.00039 0.00127 0.00109 0.00236 2.06076 R13 4.15740 -0.07711 0.00000 0.00000 0.00000 4.15740 R14 3.07228 -0.03961 -0.17040 -0.05464 -0.22459 2.84769 R15 2.07953 -0.00431 -0.02529 0.00082 -0.02447 2.05506 R16 2.07356 -0.00468 -0.03011 0.00450 -0.02560 2.04796 R17 4.20992 -0.05813 0.00000 0.00000 0.00000 4.20992 R18 2.07547 -0.00508 -0.03538 0.00811 -0.02726 2.04820 R19 2.07888 -0.00469 -0.03275 0.00750 -0.02525 2.05363 R20 2.76200 -0.00378 -0.00661 -0.00239 -0.00901 2.75300 A1 2.11217 0.00105 0.00510 0.01560 0.02104 2.13321 A2 2.08433 -0.00093 -0.00507 -0.01024 -0.01549 2.06884 A3 2.08668 -0.00011 -0.00002 -0.00536 -0.00555 2.08114 A4 2.07184 -0.00217 -0.01260 -0.01467 -0.02894 2.04290 A5 2.04225 0.00307 -0.02172 0.01440 -0.00872 2.03353 A6 2.16889 -0.00091 0.03427 0.00026 0.03760 2.20650 A7 2.08960 0.00149 0.00490 0.00145 0.00859 2.09819 A8 2.19393 0.00123 0.04970 -0.00839 0.03538 2.22931 A9 1.99921 -0.00273 -0.05472 0.00713 -0.04395 1.95526 A10 2.10850 -0.00045 -0.00050 0.00710 0.00561 2.11411 A11 2.09201 0.00076 0.00505 -0.00259 0.00296 2.09497 A12 2.08266 -0.00031 -0.00457 -0.00450 -0.00858 2.07409 A13 2.08957 -0.00030 0.00018 -0.00658 -0.00673 2.08284 A14 2.09603 0.00019 -0.00180 0.00639 0.00474 2.10077 A15 2.09759 0.00011 0.00162 0.00021 0.00199 2.09958 A16 2.09468 0.00038 0.00291 -0.00289 0.00036 2.09505 A17 2.09483 -0.00001 -0.00119 0.00377 0.00241 2.09723 A18 2.09368 -0.00037 -0.00172 -0.00088 -0.00277 2.09090 A19 2.00406 -0.00467 -0.07552 -0.00166 -0.08077 1.92329 A20 1.94116 0.00496 0.04058 0.02594 0.06456 2.00572 A21 1.96769 0.00739 0.04584 0.00814 0.03825 2.00594 A22 2.20778 -0.02077 -0.14338 -0.02466 -0.16226 2.04551 A23 1.88013 -0.00005 0.03900 0.01299 0.04716 1.92729 A24 1.67047 0.00518 0.03275 -0.00530 0.02644 1.69692 A25 1.75699 0.00433 0.00641 -0.01574 -0.01265 1.74434 A26 1.98266 0.00070 -0.02924 0.00050 -0.03100 1.95165 A27 2.02259 0.00784 0.10372 0.00503 0.07747 2.10006 A28 2.00182 0.00749 0.10713 0.01126 0.08062 2.08244 A29 1.68305 -0.01163 -0.14702 -0.03542 -0.16913 1.51393 A30 1.77274 -0.01327 -0.15933 -0.05341 -0.19849 1.57425 A31 1.96001 0.00266 0.07476 0.05497 0.07468 2.03469 A32 1.57833 0.01815 0.09724 -0.00784 0.08324 1.66157 A33 1.95255 0.00144 0.05307 0.00031 0.04636 1.99892 A34 1.75699 0.00731 0.09735 -0.05032 0.04177 1.79875 D1 -0.00360 -0.00017 -0.00555 0.00459 -0.00198 -0.00557 D2 3.11687 -0.00033 -0.00749 0.00388 -0.00380 3.11307 D3 3.13745 -0.00003 -0.00187 0.00165 -0.00075 3.13670 D4 -0.02526 -0.00019 -0.00382 0.00094 -0.00258 -0.02784 D5 0.00017 -0.00001 0.00058 -0.00491 -0.00392 -0.00375 D6 3.14071 0.00007 0.00214 -0.00227 0.00025 3.14096 D7 -3.14087 -0.00015 -0.00309 -0.00197 -0.00515 3.13716 D8 -0.00034 -0.00007 -0.00153 0.00068 -0.00098 -0.00132 D9 0.00403 0.00028 0.00841 -0.00034 0.00898 0.01300 D10 -3.10368 0.00074 0.01435 -0.00801 0.00920 -3.09449 D11 -3.11479 0.00041 0.01123 0.00027 0.01173 -3.10307 D12 0.06068 0.00087 0.01716 -0.00741 0.01195 0.07263 D13 -1.44786 -0.00361 -0.03135 -0.02382 -0.05616 -1.50403 D14 0.66608 0.00514 0.07448 0.01754 0.09562 0.76170 D15 2.83100 -0.00013 -0.01054 -0.02287 -0.02839 2.80262 D16 1.67131 -0.00379 -0.03403 -0.02475 -0.05915 1.61217 D17 -2.49793 0.00496 0.07179 0.01660 0.09264 -2.40529 D18 -0.33301 -0.00031 -0.01322 -0.02380 -0.03137 -0.36438 D19 -0.00110 -0.00023 -0.00649 -0.00368 -0.01050 -0.01160 D20 -3.13763 -0.00008 -0.00234 -0.00732 -0.00946 3.13609 D21 3.11025 -0.00058 -0.01014 0.00289 -0.00935 3.10090 D22 -0.02629 -0.00043 -0.00598 -0.00075 -0.00831 -0.03460 D23 -0.23252 0.00050 0.00312 0.02022 0.02318 -0.20934 D24 -2.15860 0.00991 0.14173 0.06217 0.21446 -1.94415 D25 1.79589 -0.01106 -0.14786 -0.04144 -0.20327 1.59262 D26 2.94142 0.00087 0.00796 0.01297 0.02262 2.96404 D27 1.01533 0.01028 0.14657 0.05492 0.21390 1.22923 D28 -1.31336 -0.01069 -0.14303 -0.04869 -0.20383 -1.51719 D29 -0.00237 0.00004 0.00147 0.00339 0.00439 0.00202 D30 -3.14097 0.00004 0.00195 -0.00198 0.00005 -3.14092 D31 3.13419 -0.00011 -0.00265 0.00702 0.00339 3.13759 D32 -0.00441 -0.00010 -0.00217 0.00165 -0.00094 -0.00536 D33 0.00283 0.00008 0.00151 0.00088 0.00275 0.00558 D34 -3.13771 0.00000 -0.00005 -0.00177 -0.00141 -3.13912 D35 3.14143 0.00008 0.00102 0.00626 0.00709 -3.13466 D36 0.00090 -0.00001 -0.00053 0.00362 0.00293 0.00383 D37 0.85626 -0.00137 0.01341 0.02333 0.03207 0.88833 D38 2.98411 0.00124 0.03120 0.00868 0.02416 3.00827 D39 -1.30269 -0.00207 0.01035 0.04470 0.06305 -1.23964 D40 -0.84093 -0.01280 -0.07238 -0.04354 -0.11812 -0.95905 D41 0.93378 0.00271 0.07082 -0.10115 -0.02679 0.90699 D42 0.78833 0.00346 0.06671 0.04791 0.11907 0.90740 D43 -1.17284 -0.00239 -0.00529 0.05352 0.04373 -1.12911 D44 -1.33694 0.00378 0.06283 0.03150 0.09992 -1.23702 D45 2.98508 -0.00207 -0.00917 0.03711 0.02457 3.00965 D46 3.03898 0.00187 0.01432 0.02204 0.04727 3.08625 D47 1.07781 -0.00397 -0.05768 0.02765 -0.02807 1.04974 Item Value Threshold Converged? Maximum Force 0.040356 0.000450 NO RMS Force 0.006288 0.000300 NO Maximum Displacement 0.354610 0.001800 NO RMS Displacement 0.084691 0.001200 NO Predicted change in Energy=-2.041487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728365 -1.449548 0.151937 2 6 0 -0.529718 -0.692949 0.292384 3 6 0 -0.626988 0.705938 0.109103 4 6 0 -1.881405 1.302598 -0.184954 5 6 0 -3.029711 0.533312 -0.312163 6 6 0 -2.947690 -0.856222 -0.144654 7 1 0 -1.680260 -2.530410 0.283572 8 1 0 -1.953911 2.382687 -0.320687 9 1 0 -3.984706 1.003614 -0.538406 10 1 0 -3.844734 -1.468109 -0.245225 11 8 0 2.300524 0.820409 0.945388 12 6 0 0.674538 -1.439320 0.641521 13 1 0 0.822680 -1.597611 1.707185 14 1 0 0.810126 -2.367540 0.098842 15 6 0 0.439576 1.677417 0.143884 16 1 0 0.496862 2.398531 0.951021 17 1 0 0.952262 1.937948 -0.778215 18 8 0 2.648899 -0.356811 -1.224589 19 16 0 2.633629 -0.462440 0.228319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424402 0.000000 3 C 2.420947 1.414192 0.000000 4 C 2.776909 2.457054 1.419871 0.000000 5 C 2.416738 2.849413 2.445474 1.388017 0.000000 6 C 1.388076 2.462569 2.808984 2.408130 1.401995 7 H 1.089910 2.167968 3.407898 3.866772 3.400339 8 H 3.867850 3.444375 2.181039 1.090996 2.139534 9 H 3.403770 3.937700 3.432514 2.153647 1.088295 10 H 2.153393 3.446625 3.899477 3.396338 2.162043 11 O 4.691931 3.275200 3.046769 4.358750 5.484092 12 C 2.452293 1.459177 2.565067 3.838492 4.303748 13 H 2.991412 2.156167 3.156223 4.393572 4.843502 14 H 2.699901 2.153345 3.392885 4.560130 4.829929 15 C 3.804989 2.565194 1.443101 2.373936 3.681427 16 H 4.516401 3.323390 2.199258 2.854411 4.184662 17 H 4.418831 3.203758 2.190711 2.964000 4.248096 18 O 4.716920 3.538050 3.693183 4.935395 5.819918 19 S 4.472941 3.172381 3.465680 4.865355 5.775557 6 7 8 9 10 6 C 0.000000 7 H 2.143050 0.000000 8 H 3.392508 4.957674 0.000000 9 H 2.165509 4.298307 2.464422 0.000000 10 H 1.090509 2.468412 4.290634 2.492982 0.000000 11 O 5.616318 5.245248 4.705727 6.460598 6.664763 12 C 3.752147 2.619862 4.737333 5.391540 4.605537 13 H 4.265519 3.026796 5.259704 5.909316 5.060971 14 H 4.057653 2.502533 5.511856 5.895861 4.753428 15 C 4.239829 4.713706 2.538111 4.527008 5.329264 16 H 4.864037 5.429531 2.761119 4.924291 5.935602 17 H 4.839257 5.293749 2.975393 5.030323 5.907324 18 O 5.721667 5.073529 5.432103 6.806344 6.660436 19 S 5.607610 4.784264 5.426018 6.821989 6.573036 11 12 13 14 15 11 O 0.000000 12 C 2.800454 0.000000 13 H 2.934481 1.087493 0.000000 14 H 3.619523 1.083733 1.783176 0.000000 15 C 2.200000 3.164948 3.649176 4.062144 0.000000 16 H 2.396601 3.854407 4.080085 4.851780 1.083862 17 H 2.457134 3.674060 4.323677 4.396209 1.086733 18 O 2.493194 2.924430 3.670144 3.029123 3.300289 19 S 1.506934 2.227794 2.599076 2.640328 3.065940 16 17 18 19 16 H 0.000000 17 H 1.846559 0.000000 18 O 4.117821 2.888554 0.000000 19 S 3.643243 3.098704 1.456823 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871341 -1.434244 -0.094606 2 6 0 0.684178 -0.656837 -0.217911 3 6 0 0.817900 0.745491 -0.093276 4 6 0 2.095196 1.324626 0.128428 5 6 0 3.231278 0.535169 0.240960 6 6 0 3.113610 -0.857555 0.131118 7 1 0 1.795438 -2.517991 -0.181992 8 1 0 2.195620 2.407209 0.218989 9 1 0 4.204122 0.992204 0.411490 10 1 0 4.000924 -1.485144 0.220650 11 8 0 -2.137391 0.893654 -0.819294 12 6 0 -0.548323 -1.388765 -0.490713 13 1 0 -0.741829 -1.584261 -1.542843 14 1 0 -0.681722 -2.292311 0.092629 15 6 0 -0.228628 1.738637 -0.124581 16 1 0 -0.302718 2.429513 -0.956421 17 1 0 -0.698831 2.045628 0.805824 18 8 0 -2.424140 -0.191741 1.406848 19 16 0 -2.468630 -0.353080 -0.040330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1810106 0.6232620 0.5380099 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.0377957431 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= 0.999722 0.021081 -0.003920 -0.009761 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.548191203334E-01 A.U. after 19 cycles NFock= 18 Conv=0.63D-08 -V/T= 1.0016 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 -0.000845228 0.002113899 -0.000575974 2 6 0.001860349 0.000261623 -0.000479579 3 6 -0.003121592 -0.007815137 0.001347394 4 6 -0.002691772 -0.001667818 -0.000449525 5 6 0.001869557 0.003510955 -0.000104114 6 6 0.002618590 -0.003624377 0.000921091 7 1 0.000731738 -0.000182041 0.000258429 8 1 0.000658891 -0.000233364 0.000217024 9 1 0.000125581 -0.000102947 0.000051347 10 1 0.000091155 0.000004265 -0.000062926 11 8 -0.054019647 0.035701496 -0.013952863 12 6 0.040059295 0.021077550 -0.007610526 13 1 -0.000958663 0.001649978 -0.001421742 14 1 0.000319539 0.000621087 -0.000763084 15 6 0.048999038 -0.015420684 0.019389494 16 1 0.002653192 -0.001150947 0.003788331 17 1 0.004618549 -0.002398741 -0.000947111 18 8 -0.000550780 -0.001999521 -0.002735702 19 16 -0.042417789 -0.030345275 0.003130034 ------------------------------------------------------------------- Cartesian Forces: Max 0.054019647 RMS 0.014772029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060921921 RMS 0.008130103 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 DE= -1.87D-02 DEPred=-2.04D-02 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 8.4853D-01 2.0293D+00 Trust test= 9.14D-01 RLast= 6.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01036 0.01401 0.01619 0.01685 Eigenvalues --- 0.02055 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.04004 0.04601 0.05833 0.06162 Eigenvalues --- 0.07960 0.10717 0.10731 0.11339 0.12587 Eigenvalues --- 0.14502 0.15990 0.16000 0.16002 0.16007 Eigenvalues --- 0.18874 0.21087 0.22000 0.22778 0.23978 Eigenvalues --- 0.24699 0.30842 0.32051 0.32431 0.32593 Eigenvalues --- 0.32753 0.33160 0.34829 0.34947 0.34952 Eigenvalues --- 0.35009 0.35161 0.40521 0.41139 0.44683 Eigenvalues --- 0.45123 0.45828 0.46619 0.899621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.12993539D-03 EMin= 6.60427320D-03 Quartic linear search produced a step of 0.02461. Iteration 1 RMS(Cart)= 0.02784958 RMS(Int)= 0.00072611 Iteration 2 RMS(Cart)= 0.00058515 RMS(Int)= 0.00050068 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00050068 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69173 -0.00271 0.00060 -0.00572 -0.00513 2.68659 R2 2.62308 -0.00299 -0.00016 -0.00709 -0.00724 2.61584 R3 2.05963 0.00024 0.00004 0.00073 0.00077 2.06040 R4 2.67244 -0.00457 0.00015 -0.00513 -0.00503 2.66740 R5 2.75745 -0.00651 -0.00024 -0.01452 -0.01475 2.74270 R6 2.68317 -0.00037 0.00057 0.00016 0.00071 2.68388 R7 2.72707 0.00605 -0.00163 0.02555 0.02388 2.75094 R8 2.62297 -0.00210 -0.00015 -0.00474 -0.00487 2.61810 R9 2.06168 -0.00030 0.00004 -0.00086 -0.00082 2.06087 R10 2.64939 0.00258 0.00005 0.00501 0.00509 2.65448 R11 2.05658 -0.00017 0.00001 -0.00046 -0.00045 2.05613 R12 2.06076 -0.00007 0.00006 -0.00019 -0.00013 2.06063 R13 4.15740 -0.06092 0.00000 0.00000 0.00000 4.15740 R14 2.84769 0.01332 -0.00553 0.03585 0.03037 2.87807 R15 2.05506 -0.00176 -0.00060 -0.00532 -0.00592 2.04914 R16 2.04796 -0.00011 -0.00063 -0.00001 -0.00064 2.04732 R17 4.20992 -0.04922 0.00000 0.00000 0.00000 4.20992 R18 2.04820 0.00220 -0.00067 0.00737 0.00670 2.05490 R19 2.05363 0.00241 -0.00062 0.00802 0.00740 2.06103 R20 2.75300 0.00258 -0.00022 0.00292 0.00270 2.75569 A1 2.13321 -0.00046 0.00052 0.00052 0.00100 2.13421 A2 2.06884 -0.00054 -0.00038 -0.00521 -0.00558 2.06327 A3 2.08114 0.00101 -0.00014 0.00469 0.00457 2.08571 A4 2.04290 0.00201 -0.00071 0.00490 0.00421 2.04711 A5 2.03353 0.00034 -0.00021 -0.00836 -0.00842 2.02511 A6 2.20650 -0.00235 0.00093 0.00331 0.00404 2.21054 A7 2.09819 -0.00023 0.00021 -0.00447 -0.00420 2.09399 A8 2.22931 -0.00243 0.00087 0.00479 0.00540 2.23471 A9 1.95526 0.00266 -0.00108 -0.00032 -0.00120 1.95406 A10 2.11411 -0.00050 0.00014 0.00157 0.00165 2.11576 A11 2.09497 -0.00043 0.00007 -0.00515 -0.00505 2.08993 A12 2.07409 0.00094 -0.00021 0.00358 0.00340 2.07748 A13 2.08284 -0.00026 -0.00017 -0.00025 -0.00042 2.08242 A14 2.10077 0.00017 0.00012 0.00046 0.00058 2.10135 A15 2.09958 0.00009 0.00005 -0.00021 -0.00016 2.09941 A16 2.09505 -0.00055 0.00001 -0.00225 -0.00224 2.09281 A17 2.09723 0.00024 0.00006 0.00096 0.00102 2.09825 A18 2.09090 0.00031 -0.00007 0.00129 0.00122 2.09212 A19 1.92329 -0.00052 -0.00199 -0.01082 -0.01294 1.91035 A20 2.00572 -0.00128 0.00159 -0.00261 -0.00101 2.00472 A21 2.00594 0.00122 0.00094 0.00050 0.00111 2.00705 A22 2.04551 -0.00151 -0.00399 -0.01032 -0.01457 2.03094 A23 1.92729 0.00073 0.00116 0.01334 0.01440 1.94168 A24 1.69692 0.00234 0.00065 0.00693 0.00762 1.70454 A25 1.74434 -0.00138 -0.00031 -0.00718 -0.00747 1.73687 A26 1.95165 0.00035 -0.00076 -0.00706 -0.00785 1.94380 A27 2.10006 0.00151 0.00191 0.00690 0.00663 2.10669 A28 2.08244 -0.00016 0.00198 0.00716 0.00665 2.08909 A29 1.51393 -0.00361 -0.00416 -0.03648 -0.04015 1.47378 A30 1.57425 -0.00167 -0.00489 -0.04759 -0.05205 1.52220 A31 2.03469 0.00054 0.00184 0.02211 0.02061 2.05530 A32 1.66157 0.00384 0.00205 -0.00431 -0.00263 1.65894 A33 1.99892 0.00056 0.00114 0.02007 0.02121 2.02013 A34 1.79875 0.00019 0.00103 -0.01316 -0.01213 1.78662 D1 -0.00557 0.00073 -0.00005 0.00519 0.00512 -0.00046 D2 3.11307 0.00087 -0.00009 -0.00126 -0.00136 3.11171 D3 3.13670 0.00029 -0.00002 0.00453 0.00450 3.14120 D4 -0.02784 0.00043 -0.00006 -0.00193 -0.00198 -0.02981 D5 -0.00375 -0.00007 -0.00010 -0.00349 -0.00357 -0.00732 D6 3.14096 -0.00029 0.00001 -0.00315 -0.00313 3.13783 D7 3.13716 0.00038 -0.00013 -0.00283 -0.00295 3.13421 D8 -0.00132 0.00016 -0.00002 -0.00248 -0.00251 -0.00383 D9 0.01300 -0.00099 0.00022 -0.00314 -0.00289 0.01012 D10 -3.09449 -0.00135 0.00023 -0.00320 -0.00289 -3.09737 D11 -3.10307 -0.00119 0.00029 0.00421 0.00455 -3.09852 D12 0.07263 -0.00156 0.00029 0.00415 0.00455 0.07717 D13 -1.50403 -0.00161 -0.00138 -0.03144 -0.03287 -1.53689 D14 0.76170 -0.00059 0.00235 -0.01374 -0.01127 0.75044 D15 2.80262 -0.00268 -0.00070 -0.03124 -0.03176 2.77086 D16 1.61217 -0.00139 -0.00146 -0.03859 -0.04006 1.57210 D17 -2.40529 -0.00036 0.00228 -0.02088 -0.01846 -2.42375 D18 -0.36438 -0.00245 -0.00077 -0.03839 -0.03895 -0.40333 D19 -0.01160 0.00064 -0.00026 -0.00055 -0.00082 -0.01242 D20 3.13609 0.00019 -0.00023 -0.00102 -0.00125 3.13484 D21 3.10090 0.00086 -0.00023 -0.00038 -0.00068 3.10022 D22 -0.03460 0.00041 -0.00020 -0.00086 -0.00111 -0.03571 D23 -0.20934 -0.00158 0.00057 0.01948 0.02005 -0.18928 D24 -1.94415 0.00199 0.00528 0.06673 0.07242 -1.87173 D25 1.59262 -0.00355 -0.00500 -0.04177 -0.04725 1.54536 D26 2.96404 -0.00188 0.00056 0.01950 0.02012 2.98416 D27 1.22923 0.00168 0.00526 0.06675 0.07248 1.30171 D28 -1.51719 -0.00386 -0.00502 -0.04175 -0.04719 -1.56438 D29 0.00202 0.00006 0.00011 0.00245 0.00254 0.00456 D30 -3.14092 -0.00021 0.00000 0.00042 0.00042 -3.14051 D31 3.13759 0.00050 0.00008 0.00289 0.00294 3.14052 D32 -0.00536 0.00023 -0.00002 0.00085 0.00082 -0.00454 D33 0.00558 -0.00034 0.00007 -0.00044 -0.00036 0.00521 D34 -3.13912 -0.00013 -0.00003 -0.00079 -0.00080 -3.13992 D35 -3.13466 -0.00008 0.00017 0.00159 0.00175 -3.13291 D36 0.00383 0.00014 0.00007 0.00124 0.00131 0.00514 D37 0.88833 -0.00238 0.00079 -0.01351 -0.01276 0.87557 D38 3.00827 -0.00223 0.00059 -0.02309 -0.02343 2.98484 D39 -1.23964 -0.00150 0.00155 0.00291 0.00507 -1.23457 D40 -0.95905 -0.00613 -0.00291 -0.01524 -0.01807 -0.97712 D41 0.90699 -0.00385 -0.00066 -0.02752 -0.02817 0.87881 D42 0.90740 0.00005 0.00293 0.04071 0.04360 0.95100 D43 -1.12911 -0.00175 0.00108 0.02384 0.02479 -1.10432 D44 -1.23702 0.00072 0.00246 0.04407 0.04661 -1.19041 D45 3.00965 -0.00108 0.00060 0.02720 0.02780 3.03746 D46 3.08625 -0.00031 0.00116 0.03007 0.03144 3.11769 D47 1.04974 -0.00211 -0.00069 0.01320 0.01264 1.06237 Item Value Threshold Converged? Maximum Force 0.012827 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.135350 0.001800 NO RMS Displacement 0.027850 0.001200 NO Predicted change in Energy=-1.134473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721098 -1.448549 0.150492 2 6 0 -0.529797 -0.686455 0.296104 3 6 0 -0.628527 0.709878 0.114677 4 6 0 -1.884895 1.299095 -0.187760 5 6 0 -3.026365 0.525978 -0.324798 6 6 0 -2.938745 -0.865754 -0.155811 7 1 0 -1.662020 -2.528666 0.287050 8 1 0 -1.957998 2.379026 -0.320926 9 1 0 -3.981883 0.991404 -0.557679 10 1 0 -3.831167 -1.483099 -0.263158 11 8 0 2.305017 0.828165 0.935452 12 6 0 0.662741 -1.431232 0.656170 13 1 0 0.816575 -1.558035 1.722046 14 1 0 0.795623 -2.366770 0.126215 15 6 0 0.439769 1.697827 0.157932 16 1 0 0.531277 2.380171 0.999648 17 1 0 0.992490 1.936112 -0.751594 18 8 0 2.577275 -0.375282 -1.267500 19 16 0 2.613336 -0.462323 0.187702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421685 0.000000 3 C 2.419463 1.411527 0.000000 4 C 2.773227 2.452106 1.420249 0.000000 5 C 2.414203 2.844005 2.444705 1.385440 0.000000 6 C 1.384245 2.457520 2.809428 2.407943 1.404689 7 H 1.090317 2.162348 3.403819 3.863531 3.400977 8 H 3.863766 3.437683 2.177912 1.090564 2.138975 9 H 3.400886 3.932055 3.431664 2.151482 1.088059 10 H 2.150509 3.441869 3.899848 3.396213 2.165155 11 O 4.691395 3.277043 3.048498 4.363341 5.486636 12 C 2.436944 1.451374 2.558307 3.828492 4.289810 13 H 2.986897 2.146085 3.132952 4.371326 4.827097 14 H 2.679106 2.146872 3.390295 4.552178 4.814457 15 C 3.816947 2.577587 1.455737 2.383811 3.690575 16 H 4.522539 3.320399 2.217702 2.901130 4.224809 17 H 4.430942 3.208253 2.209473 3.000507 4.280401 18 O 4.651732 3.492217 3.655838 4.886751 5.753411 19 S 4.445373 3.152978 3.448052 4.845374 5.748532 6 7 8 9 10 6 C 0.000000 7 H 2.142762 0.000000 8 H 3.393778 4.954057 0.000000 9 H 2.167642 4.299561 2.465291 0.000000 10 H 1.090438 2.470048 4.292798 2.496523 0.000000 11 O 5.617585 5.236995 4.707117 6.463838 6.665685 12 C 3.734940 2.597137 4.726632 5.377279 4.587272 13 H 4.255353 3.024032 5.231868 5.892537 5.054518 14 H 4.034612 2.468215 5.504993 5.879594 4.726487 15 C 4.252616 4.722015 2.538232 4.534550 5.341957 16 H 4.890007 5.423563 2.817873 4.972179 5.962421 17 H 4.864157 5.297117 3.014469 5.066998 5.932727 18 O 5.648264 5.002530 5.389890 6.737524 6.580584 19 S 5.577307 4.749558 5.406391 6.794544 6.540403 11 12 13 14 15 11 O 0.000000 12 C 2.807124 0.000000 13 H 2.920298 1.084360 0.000000 14 H 3.625017 1.083394 1.789181 0.000000 15 C 2.200000 3.176313 3.631677 4.080269 0.000000 16 H 2.357753 3.829106 4.014066 4.833862 1.087407 17 H 2.407571 3.664634 4.284730 4.395919 1.090650 18 O 2.524957 2.912212 3.665563 3.013760 3.301298 19 S 1.523007 2.227794 2.604447 2.633397 3.064560 16 17 18 19 16 H 0.000000 17 H 1.864605 0.000000 18 O 4.113221 2.849605 0.000000 19 S 3.615799 3.043339 1.458249 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858695 -1.428205 -0.111835 2 6 0 0.677297 -0.647208 -0.236462 3 6 0 0.808779 0.751552 -0.100111 4 6 0 2.086272 1.324277 0.138848 5 6 0 3.217359 0.533003 0.257049 6 6 0 3.097524 -0.861020 0.132584 7 1 0 1.774407 -2.510432 -0.214159 8 1 0 2.184444 2.405944 0.237278 9 1 0 4.189374 0.985959 0.441138 10 1 0 3.981594 -1.492547 0.225585 11 8 0 -2.150367 0.904124 -0.816715 12 6 0 -0.541462 -1.378324 -0.530710 13 1 0 -0.736929 -1.532766 -1.586066 14 1 0 -0.672153 -2.295366 0.031158 15 6 0 -0.241710 1.758786 -0.133647 16 1 0 -0.351478 2.418232 -0.991281 17 1 0 -0.755883 2.034109 0.787949 18 8 0 -2.363497 -0.229624 1.429303 19 16 0 -2.454937 -0.357894 -0.020412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568025 0.6293654 0.5432878 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2902583613 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 -0.004851 -0.001692 -0.001245 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.536244478160E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 1.0016 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 -0.001930322 -0.000783098 -0.000934133 2 6 0.000961952 0.003680938 -0.000412672 3 6 0.001747062 0.002074532 0.000296507 4 6 -0.000390116 -0.000204254 -0.000581193 5 6 0.000266412 0.001400005 0.000037419 6 6 -0.000194219 -0.001175962 0.000100866 7 1 0.000132204 -0.000439608 0.000134927 8 1 0.000330408 0.000059083 0.000074873 9 1 -0.000038488 -0.000225208 0.000006372 10 1 -0.000103130 0.000248550 -0.000079850 11 8 -0.051479838 0.026615061 -0.020318898 12 6 0.045711768 0.020405304 -0.009128943 13 1 0.000001398 0.000767373 0.000047348 14 1 0.000477593 -0.000310611 -0.000107881 15 6 0.048940722 -0.026620016 0.021395095 16 1 -0.000034876 -0.000982688 0.000459557 17 1 0.000016240 -0.000526211 0.000089152 18 8 -0.000634488 0.000206665 -0.000063731 19 16 -0.043780282 -0.024189853 0.008985185 ------------------------------------------------------------------- Cartesian Forces: Max 0.051479838 RMS 0.014832073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059317209 RMS 0.007840943 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.4270D+00 5.8901D-01 Trust test= 1.05D+00 RLast= 1.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00586 0.01046 0.01399 0.01625 0.01695 Eigenvalues --- 0.02055 0.02069 0.02084 0.02127 0.02128 Eigenvalues --- 0.02149 0.03801 0.04667 0.05874 0.06284 Eigenvalues --- 0.07982 0.10545 0.10633 0.11137 0.12720 Eigenvalues --- 0.14372 0.15946 0.15992 0.16000 0.16016 Eigenvalues --- 0.18914 0.20611 0.21999 0.22763 0.24115 Eigenvalues --- 0.24697 0.30034 0.32173 0.32447 0.32636 Eigenvalues --- 0.32864 0.33604 0.34830 0.34928 0.34952 Eigenvalues --- 0.35014 0.37709 0.40477 0.42311 0.44995 Eigenvalues --- 0.45298 0.45860 0.47723 0.899821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.20927936D-04 EMin= 5.85533708D-03 Quartic linear search produced a step of 0.13114. Iteration 1 RMS(Cart)= 0.03874444 RMS(Int)= 0.00081464 Iteration 2 RMS(Cart)= 0.00095836 RMS(Int)= 0.00019213 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00019213 Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68659 0.00223 -0.00067 0.00586 0.00514 2.69174 R2 2.61584 0.00042 -0.00095 0.00002 -0.00089 2.61495 R3 2.06040 0.00046 0.00010 0.00157 0.00167 2.06207 R4 2.66740 -0.00344 -0.00066 -0.00347 -0.00431 2.66309 R5 2.74270 0.00067 -0.00193 0.00431 0.00227 2.74497 R6 2.68388 -0.00017 0.00009 -0.00004 0.00001 2.68389 R7 2.75094 -0.00482 0.00313 -0.01177 -0.00864 2.74230 R8 2.61810 -0.00006 -0.00064 -0.00128 -0.00187 2.61623 R9 2.06087 0.00003 -0.00011 0.00002 -0.00009 2.06078 R10 2.65448 0.00136 0.00067 0.00325 0.00401 2.65849 R11 2.05613 -0.00006 -0.00006 -0.00025 -0.00031 2.05582 R12 2.06063 -0.00005 -0.00002 -0.00014 -0.00016 2.06047 R13 4.15740 -0.05932 0.00000 0.00000 0.00000 4.15740 R14 2.87807 0.00252 0.00398 0.00665 0.01080 2.88886 R15 2.04914 -0.00004 -0.00078 -0.00119 -0.00197 2.04717 R16 2.04732 0.00038 -0.00008 0.00075 0.00067 2.04799 R17 4.20992 -0.04990 0.00000 0.00000 0.00000 4.20992 R18 2.05490 -0.00026 0.00088 -0.00074 0.00014 2.05504 R19 2.06103 -0.00018 0.00097 -0.00034 0.00063 2.06166 R20 2.75569 0.00009 0.00035 0.00027 0.00063 2.75632 A1 2.13421 -0.00087 0.00013 -0.00067 -0.00066 2.13355 A2 2.06327 0.00031 -0.00073 -0.00113 -0.00180 2.06147 A3 2.08571 0.00056 0.00060 0.00179 0.00245 2.08816 A4 2.04711 0.00039 0.00055 -0.00076 -0.00009 2.04701 A5 2.02511 0.00322 -0.00110 0.00317 0.00255 2.02766 A6 2.21054 -0.00360 0.00053 -0.00238 -0.00245 2.20808 A7 2.09399 0.00109 -0.00055 0.00178 0.00130 2.09529 A8 2.23471 -0.00311 0.00071 -0.00085 -0.00063 2.23408 A9 1.95406 0.00203 -0.00016 -0.00094 -0.00068 1.95338 A10 2.11576 -0.00037 0.00022 0.00011 0.00022 2.11598 A11 2.08993 -0.00017 -0.00066 -0.00288 -0.00349 2.08643 A12 2.07748 0.00054 0.00045 0.00278 0.00328 2.08076 A13 2.08242 0.00002 -0.00006 0.00015 0.00012 2.08254 A14 2.10135 0.00021 0.00008 0.00153 0.00159 2.10294 A15 2.09941 -0.00024 -0.00002 -0.00168 -0.00171 2.09770 A16 2.09281 -0.00026 -0.00029 -0.00061 -0.00088 2.09192 A17 2.09825 0.00041 0.00013 0.00229 0.00241 2.10066 A18 2.09212 -0.00015 0.00016 -0.00168 -0.00153 2.09059 A19 1.91035 0.00162 -0.00170 -0.00800 -0.00998 1.90037 A20 2.00472 -0.00045 -0.00013 0.00230 0.00222 2.00693 A21 2.00705 0.00148 0.00015 0.00558 0.00571 2.01276 A22 2.03094 -0.00223 -0.00191 -0.01621 -0.01877 2.01216 A23 1.94168 -0.00001 0.00189 0.00761 0.00941 1.95109 A24 1.70454 0.00177 0.00100 0.00493 0.00600 1.71054 A25 1.73687 -0.00068 -0.00098 -0.00605 -0.00671 1.73015 A26 1.94380 0.00245 -0.00103 0.01045 0.00907 1.95287 A27 2.10669 0.00035 0.00087 -0.00284 -0.00223 2.10446 A28 2.08909 -0.00102 0.00087 -0.00082 -0.00033 2.08876 A29 1.47378 -0.00198 -0.00526 -0.01081 -0.01575 1.45803 A30 1.52220 -0.00023 -0.00683 -0.01604 -0.02277 1.49943 A31 2.05530 0.00063 0.00270 0.00855 0.01060 2.06590 A32 1.65894 0.00320 -0.00035 -0.00488 -0.00579 1.65315 A33 2.02013 -0.00168 0.00278 -0.00061 0.00220 2.02233 A34 1.78662 0.00139 -0.00159 -0.00589 -0.00745 1.77917 D1 -0.00046 0.00043 0.00067 -0.00076 -0.00015 -0.00061 D2 3.11171 0.00056 -0.00018 0.00011 -0.00016 3.11155 D3 3.14120 0.00018 0.00059 0.00100 0.00158 -3.14041 D4 -0.02981 0.00031 -0.00026 0.00188 0.00156 -0.02825 D5 -0.00732 0.00001 -0.00047 0.00028 -0.00018 -0.00750 D6 3.13783 -0.00015 -0.00041 -0.00004 -0.00042 3.13741 D7 3.13421 0.00027 -0.00039 -0.00150 -0.00193 3.13227 D8 -0.00383 0.00011 -0.00033 -0.00182 -0.00218 -0.00600 D9 0.01012 -0.00067 -0.00038 -0.00021 -0.00050 0.00961 D10 -3.09737 -0.00089 -0.00038 0.00010 -0.00012 -3.09749 D11 -3.09852 -0.00095 0.00060 -0.00130 -0.00059 -3.09911 D12 0.07717 -0.00117 0.00060 -0.00099 -0.00020 0.07697 D13 -1.53689 -0.00158 -0.00431 -0.05872 -0.06306 -1.59995 D14 0.75044 -0.00054 -0.00148 -0.03924 -0.04052 0.70992 D15 2.77086 -0.00200 -0.00416 -0.05535 -0.05922 2.71164 D16 1.57210 -0.00135 -0.00525 -0.05771 -0.06301 1.50909 D17 -2.42375 -0.00031 -0.00242 -0.03823 -0.04048 -2.46423 D18 -0.40333 -0.00177 -0.00511 -0.05433 -0.05918 -0.46251 D19 -0.01242 0.00050 -0.00011 0.00170 0.00154 -0.01088 D20 3.13484 0.00016 -0.00016 -0.00042 -0.00058 3.13426 D21 3.10022 0.00059 -0.00009 0.00143 0.00121 3.10142 D22 -0.03571 0.00025 -0.00015 -0.00069 -0.00091 -0.03662 D23 -0.18928 -0.00106 0.00263 0.04612 0.04891 -0.14037 D24 -1.87173 -0.00032 0.00950 0.05424 0.06386 -1.80787 D25 1.54536 -0.00028 -0.00620 0.03235 0.02606 1.57142 D26 2.98416 -0.00126 0.00264 0.04636 0.04924 3.03340 D27 1.30171 -0.00052 0.00951 0.05449 0.06418 1.36590 D28 -1.56438 -0.00047 -0.00619 0.03260 0.02638 -1.53799 D29 0.00456 -0.00005 0.00033 -0.00221 -0.00189 0.00267 D30 -3.14051 -0.00017 0.00005 -0.00076 -0.00068 -3.14119 D31 3.14052 0.00028 0.00038 -0.00013 0.00020 3.14073 D32 -0.00454 0.00016 0.00011 0.00132 0.00141 -0.00313 D33 0.00521 -0.00021 -0.00005 0.00121 0.00120 0.00641 D34 -3.13992 -0.00005 -0.00011 0.00154 0.00144 -3.13848 D35 -3.13291 -0.00009 0.00023 -0.00025 -0.00001 -3.13292 D36 0.00514 0.00007 0.00017 0.00008 0.00024 0.00537 D37 0.87557 -0.00179 -0.00167 -0.03505 -0.03681 0.83876 D38 2.98484 -0.00190 -0.00307 -0.04115 -0.04448 2.94036 D39 -1.23457 -0.00102 0.00066 -0.02916 -0.02827 -1.26284 D40 -0.97712 -0.00570 -0.00237 -0.00714 -0.00927 -0.98639 D41 0.87881 -0.00282 -0.00369 -0.01655 -0.02027 0.85854 D42 0.95100 -0.00103 0.00572 0.05425 0.05977 1.01077 D43 -1.10432 -0.00052 0.00325 0.05759 0.06070 -1.04362 D44 -1.19041 -0.00062 0.00611 0.05587 0.06200 -1.12841 D45 3.03746 -0.00011 0.00365 0.05922 0.06293 3.10039 D46 3.11769 -0.00089 0.00412 0.04812 0.05230 -3.11320 D47 1.06237 -0.00038 0.00166 0.05147 0.05323 1.11560 Item Value Threshold Converged? Maximum Force 0.004049 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.189172 0.001800 NO RMS Displacement 0.038827 0.001200 NO Predicted change in Energy=-2.847463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717071 -1.450337 0.146645 2 6 0 -0.527483 -0.684223 0.310596 3 6 0 -0.626627 0.709740 0.128902 4 6 0 -1.878872 1.297836 -0.192265 5 6 0 -3.016942 0.524565 -0.345705 6 6 0 -2.930604 -0.869411 -0.176917 7 1 0 -1.655941 -2.530961 0.285336 8 1 0 -1.947528 2.378152 -0.324284 9 1 0 -3.969931 0.987792 -0.592169 10 1 0 -3.821615 -1.485933 -0.298870 11 8 0 2.326700 0.823715 0.897930 12 6 0 0.664222 -1.424050 0.688042 13 1 0 0.837805 -1.498756 1.754750 14 1 0 0.793875 -2.378613 0.191546 15 6 0 0.435846 1.696383 0.188619 16 1 0 0.547180 2.337393 1.060013 17 1 0 0.985346 1.953997 -0.717984 18 8 0 2.477169 -0.378081 -1.325441 19 16 0 2.596078 -0.467718 0.125519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424405 0.000000 3 C 2.419775 1.409246 0.000000 4 C 2.773715 2.451057 1.420255 0.000000 5 C 2.415018 2.844171 2.444003 1.384448 0.000000 6 C 1.383773 2.459055 2.809903 2.409011 1.406810 7 H 1.091202 2.164370 3.403836 3.864905 3.403935 8 H 3.864222 3.434784 2.175720 1.090516 2.140068 9 H 3.400837 3.932056 3.431463 2.151412 1.087893 10 H 2.151477 3.444632 3.900245 3.396319 2.166055 11 O 4.699769 3.281036 3.053937 4.370372 5.494600 12 C 2.442204 1.452574 2.555775 3.827654 4.291469 13 H 3.019228 2.147803 3.108922 4.357996 4.833717 14 H 2.677417 2.152003 3.399952 4.561487 4.820727 15 C 3.812960 2.571025 1.451165 2.379461 3.685160 16 H 4.506437 3.293432 2.212249 2.921406 4.238556 17 H 4.431719 3.210426 2.205414 2.985076 4.266167 18 O 4.572573 3.434862 3.596112 4.802904 5.653310 19 S 4.423713 3.136520 3.431070 4.821135 5.719499 6 7 8 9 10 6 C 0.000000 7 H 2.144572 0.000000 8 H 3.396295 4.955406 0.000000 9 H 2.168372 4.301882 2.468800 0.000000 10 H 1.090354 2.474575 4.294648 2.495464 0.000000 11 O 5.626830 5.243143 4.709470 6.472625 6.675970 12 C 3.738791 2.602035 4.722582 5.378782 4.593535 13 H 4.281158 3.073011 5.206811 5.899599 5.091926 14 H 4.035492 2.456339 5.514361 5.885638 4.726534 15 C 4.248518 4.717559 2.531472 4.530187 5.337673 16 H 4.889639 5.399513 2.853333 4.995540 5.962446 17 H 4.857886 5.300745 2.989425 5.050164 5.925846 18 O 5.550183 4.930730 5.308209 6.630867 6.477335 19 S 5.549507 4.728866 5.380116 6.763583 6.511808 11 12 13 14 15 11 O 0.000000 12 C 2.803628 0.000000 13 H 2.888740 1.083318 0.000000 14 H 3.619867 1.083748 1.794348 0.000000 15 C 2.200000 3.168388 3.580957 4.090695 0.000000 16 H 2.341833 3.781602 3.909369 4.801646 1.087481 17 H 2.384941 3.673041 4.249433 4.431186 1.090984 18 O 2.531864 2.904297 3.664834 3.022724 3.280668 19 S 1.528720 2.227794 2.609397 2.627511 3.058418 16 17 18 19 16 H 0.000000 17 H 1.870897 0.000000 18 O 4.097444 2.834277 0.000000 19 S 3.597208 3.028309 1.458581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848696 -1.426014 -0.123705 2 6 0 0.668128 -0.642069 -0.267304 3 6 0 0.797980 0.753736 -0.122937 4 6 0 2.070421 1.325957 0.142733 5 6 0 3.199032 0.535564 0.277687 6 6 0 3.082404 -0.860185 0.145796 7 1 0 1.763821 -2.508306 -0.233976 8 1 0 2.162590 2.407643 0.246099 9 1 0 4.167736 0.986751 0.481533 10 1 0 3.965871 -1.490064 0.253546 11 8 0 -2.176699 0.904196 -0.797609 12 6 0 -0.548375 -1.368411 -0.587491 13 1 0 -0.758479 -1.465194 -1.645823 14 1 0 -0.678453 -2.308344 -0.063932 15 6 0 -0.248194 1.758227 -0.171911 16 1 0 -0.376914 2.380319 -1.054548 17 1 0 -0.762713 2.047449 0.745622 18 8 0 -2.274796 -0.241463 1.458090 19 16 0 -2.443253 -0.363310 0.014402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1380067 0.6360336 0.5500233 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7095861287 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= 0.999994 -0.001713 -0.002917 -0.001046 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.530996725678E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0016 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 -0.001010381 -0.000414809 -0.001135433 2 6 0.000532649 0.000114341 0.000561494 3 6 -0.000000029 0.000684127 -0.000000374 4 6 -0.001182790 0.000102725 -0.001449322 5 6 0.000263710 0.000400402 0.000140541 6 6 0.000497780 -0.000440142 0.000120950 7 1 0.000028412 0.000134775 -0.000019401 8 1 -0.000022915 0.000090830 -0.000075194 9 1 -0.000060117 -0.000151614 0.000079878 10 1 0.000023002 0.000216095 0.000011064 11 8 -0.050844983 0.023189606 -0.020597929 12 6 0.043840394 0.021360014 -0.012168284 13 1 0.000309488 0.000630430 0.000117784 14 1 -0.000319336 -0.000256046 0.000674359 15 6 0.052986961 -0.025695478 0.020888755 16 1 0.000122815 -0.000237576 0.000078537 17 1 -0.001147127 0.001102114 -0.000249139 18 8 -0.000126156 0.000792786 0.000373721 19 16 -0.043891376 -0.021622580 0.012647993 ------------------------------------------------------------------- Cartesian Forces: Max 0.052986961 RMS 0.014834877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058359568 RMS 0.007696010 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.25D-04 DEPred=-2.85D-04 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.4270D+00 7.3462D-01 Trust test= 1.84D+00 RLast= 2.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00010 0.01152 0.01398 0.01641 0.01709 Eigenvalues --- 0.02058 0.02069 0.02083 0.02127 0.02127 Eigenvalues --- 0.02153 0.04389 0.05724 0.06302 0.06634 Eigenvalues --- 0.08121 0.10515 0.10670 0.11420 0.12773 Eigenvalues --- 0.14872 0.15971 0.15999 0.16005 0.16186 Eigenvalues --- 0.18829 0.21298 0.22004 0.22811 0.24051 Eigenvalues --- 0.24695 0.31738 0.32431 0.32509 0.32808 Eigenvalues --- 0.33048 0.34829 0.34914 0.34949 0.35014 Eigenvalues --- 0.37061 0.39568 0.41124 0.44442 0.45068 Eigenvalues --- 0.45735 0.46860 0.89539 1.271031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.20343748D-04. DidBck=F Rises=F RFO-DIIS coefs: 9.30224 -8.30224 Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.222 Iteration 1 RMS(Cart)= 0.17849715 RMS(Int)= 0.33916850 Iteration 2 RMS(Cart)= 0.16108967 RMS(Int)= 0.24692417 Iteration 3 RMS(Cart)= 0.14848743 RMS(Int)= 0.16042899 Iteration 4 RMS(Cart)= 0.14092903 RMS(Int)= 0.08922518 Iteration 5 RMS(Cart)= 0.09883194 RMS(Int)= 0.05801545 Iteration 6 RMS(Cart)= 0.01664019 RMS(Int)= 0.05693373 Iteration 7 RMS(Cart)= 0.00228824 RMS(Int)= 0.05692827 Iteration 8 RMS(Cart)= 0.00023970 RMS(Int)= 0.05692819 Iteration 9 RMS(Cart)= 0.00004411 RMS(Int)= 0.05692819 Iteration 10 RMS(Cart)= 0.00000509 RMS(Int)= 0.05692819 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.05692819 Iteration 1 RMS(Cart)= 0.00734996 RMS(Int)= 0.00262084 Iteration 2 RMS(Cart)= 0.00103288 RMS(Int)= 0.00277508 Iteration 3 RMS(Cart)= 0.00014776 RMS(Int)= 0.00282017 Iteration 4 RMS(Cart)= 0.00002109 RMS(Int)= 0.00282702 Iteration 5 RMS(Cart)= 0.00000301 RMS(Int)= 0.00282801 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00282815 Iteration 1 RMS(Cart)= 0.17631767 RMS(Int)= 0.30074585 Iteration 2 RMS(Cart)= 0.15834303 RMS(Int)= 0.20904622 Iteration 3 RMS(Cart)= 0.14703329 RMS(Int)= 0.12419497 Iteration 4 RMS(Cart)= 0.13427599 RMS(Int)= 0.06026887 Iteration 5 RMS(Cart)= 0.05949806 RMS(Int)= 0.04699208 Iteration 6 RMS(Cart)= 0.00577551 RMS(Int)= 0.04690231 Iteration 7 RMS(Cart)= 0.00040773 RMS(Int)= 0.04690194 Iteration 8 RMS(Cart)= 0.00005824 RMS(Int)= 0.04690193 Iteration 9 RMS(Cart)= 0.00000467 RMS(Int)= 0.04690193 Iteration 10 RMS(Cart)= 0.00000070 RMS(Int)= 0.04690193 Iteration 1 RMS(Cart)= 0.00606169 RMS(Int)= 0.00207782 Iteration 2 RMS(Cart)= 0.00080633 RMS(Int)= 0.00219469 Iteration 3 RMS(Cart)= 0.00010921 RMS(Int)= 0.00222703 Iteration 4 RMS(Cart)= 0.00001476 RMS(Int)= 0.00223167 Iteration 5 RMS(Cart)= 0.00000199 RMS(Int)= 0.00223230 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.00223238 ITry= 2 IFail=0 DXMaxC= 3.39D+00 DCOld= 3.70D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17424728 RMS(Int)= 0.26235489 Iteration 2 RMS(Cart)= 0.15476237 RMS(Int)= 0.17134741 Iteration 3 RMS(Cart)= 0.14402720 RMS(Int)= 0.08928370 Iteration 4 RMS(Cart)= 0.11655992 RMS(Int)= 0.03998742 Iteration 5 RMS(Cart)= 0.01720822 RMS(Int)= 0.03791116 Iteration 6 RMS(Cart)= 0.00117406 RMS(Int)= 0.03790807 Iteration 7 RMS(Cart)= 0.00007079 RMS(Int)= 0.03790805 Iteration 8 RMS(Cart)= 0.00000792 RMS(Int)= 0.03790805 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.03790805 Iteration 1 RMS(Cart)= 0.00487801 RMS(Int)= 0.00160234 Iteration 2 RMS(Cart)= 0.00061243 RMS(Int)= 0.00168821 Iteration 3 RMS(Cart)= 0.00007825 RMS(Int)= 0.00171062 Iteration 4 RMS(Cart)= 0.00000998 RMS(Int)= 0.00171364 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00171403 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00171408 ITry= 3 IFail=0 DXMaxC= 3.07D+00 DCOld= 3.39D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17241672 RMS(Int)= 0.22408117 Iteration 2 RMS(Cart)= 0.15075380 RMS(Int)= 0.13409830 Iteration 3 RMS(Cart)= 0.13968042 RMS(Int)= 0.05648066 Iteration 4 RMS(Cart)= 0.07504431 RMS(Int)= 0.03014401 Iteration 5 RMS(Cart)= 0.00474203 RMS(Int)= 0.02993320 Iteration 6 RMS(Cart)= 0.00016702 RMS(Int)= 0.02993309 Iteration 7 RMS(Cart)= 0.00001353 RMS(Int)= 0.02993309 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.02993309 Iteration 1 RMS(Cart)= 0.00380998 RMS(Int)= 0.00119627 Iteration 2 RMS(Cart)= 0.00045044 RMS(Int)= 0.00125720 Iteration 3 RMS(Cart)= 0.00005414 RMS(Int)= 0.00127215 Iteration 4 RMS(Cart)= 0.00000650 RMS(Int)= 0.00127404 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00127427 ITry= 4 IFail=0 DXMaxC= 2.74D+00 DCOld= 3.07D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69174 0.00056 0.00949 0.06583 0.04804 2.73978 R2 2.61495 -0.00028 -0.00165 -0.01869 -0.00800 2.60695 R3 2.06207 -0.00013 0.00309 0.02161 0.01821 2.08029 R4 2.66309 -0.00214 -0.00796 -0.06185 -0.08709 2.57600 R5 2.74497 -0.00128 0.00419 0.01341 -0.00491 2.74006 R6 2.68389 0.00106 0.00002 0.00576 -0.00278 2.68112 R7 2.74230 -0.00088 -0.01595 -0.09394 -0.08351 2.65880 R8 2.61623 -0.00011 -0.00346 -0.02874 -0.01629 2.59994 R9 2.06078 0.00010 -0.00017 -0.00121 -0.00101 2.05977 R10 2.65849 0.00053 0.00740 0.05775 0.06222 2.72071 R11 2.05582 -0.00003 -0.00058 -0.00460 -0.00380 2.05202 R12 2.06047 -0.00014 -0.00029 -0.00296 -0.00236 2.05811 R13 4.15740 -0.05836 0.00000 0.00000 0.00000 4.15740 R14 2.88886 -0.00082 0.01993 0.15631 0.15444 3.04330 R15 2.04717 0.00012 -0.00364 -0.02975 -0.02446 2.02272 R16 2.04799 -0.00012 0.00124 0.00699 0.00614 2.05412 R17 4.20992 -0.04912 0.00000 0.00000 0.00000 4.20992 R18 2.05504 -0.00006 0.00026 0.00578 0.00431 2.05935 R19 2.06166 -0.00011 0.00117 0.01246 0.00989 2.07155 R20 2.75632 -0.00031 0.00116 0.00941 0.00776 2.76408 A1 2.13355 -0.00068 -0.00121 -0.01194 -0.02931 2.10425 A2 2.06147 0.00030 -0.00332 -0.02597 -0.01171 2.04976 A3 2.08816 0.00038 0.00453 0.03787 0.04068 2.12884 A4 2.04701 0.00063 -0.00017 0.00532 0.02193 2.06894 A5 2.02766 0.00315 0.00470 0.04322 0.11470 2.14235 A6 2.20808 -0.00377 -0.00453 -0.04813 -0.13625 2.07183 A7 2.09529 0.00043 0.00240 0.01387 0.02576 2.12105 A8 2.23408 -0.00325 -0.00116 -0.01461 -0.09755 2.13653 A9 1.95338 0.00282 -0.00125 0.00061 0.07094 2.02431 A10 2.11598 -0.00074 0.00041 0.00065 -0.01717 2.09882 A11 2.08643 0.00040 -0.00644 -0.04704 -0.03066 2.05577 A12 2.08076 0.00034 0.00605 0.04650 0.04766 2.12842 A13 2.08254 0.00014 0.00023 0.00335 0.00534 2.08788 A14 2.10294 0.00010 0.00294 0.02215 0.01701 2.11995 A15 2.09770 -0.00024 -0.00316 -0.02547 -0.02247 2.07523 A16 2.09192 0.00022 -0.00163 -0.01108 -0.00692 2.08500 A17 2.10066 0.00006 0.00446 0.03319 0.02645 2.12712 A18 2.09059 -0.00028 -0.00282 -0.02210 -0.01953 2.07107 A19 1.90037 0.00253 -0.01842 -0.13440 -0.13515 1.76523 A20 2.00693 -0.00019 0.00409 0.03516 0.01957 2.02650 A21 2.01276 0.00085 0.01054 0.08108 0.06821 2.08097 A22 2.01216 -0.00177 -0.03465 -0.29237 -0.32822 1.68395 A23 1.95109 -0.00017 0.01736 0.13741 0.10036 2.05145 A24 1.71054 0.00130 0.01107 0.09092 0.06420 1.77473 A25 1.73015 -0.00006 -0.01239 -0.08730 -0.00744 1.72271 A26 1.95287 0.00137 0.01673 0.13188 0.02374 1.97661 A27 2.10446 0.00088 -0.00412 -0.02967 -0.04509 2.05938 A28 2.08876 -0.00114 -0.00060 -0.00561 -0.02661 2.06215 A29 1.45803 -0.00121 -0.02907 -0.23088 -0.15219 1.30584 A30 1.49943 0.00097 -0.04203 -0.32097 -0.22744 1.27198 A31 2.06590 -0.00001 0.01957 0.14225 0.07161 2.13751 A32 1.65315 0.00337 -0.01068 -0.08430 -0.16654 1.48661 A33 2.02233 -0.00208 0.00407 0.03165 0.01221 2.03454 A34 1.77917 0.00234 -0.01375 -0.10325 -0.09294 1.68623 D1 -0.00061 0.00032 -0.00028 -0.00496 -0.01626 -0.01686 D2 3.11155 0.00047 -0.00030 0.00824 0.00203 3.11358 D3 -3.14041 0.00012 0.00291 0.01924 0.00957 -3.13084 D4 -0.02825 0.00027 0.00289 0.03245 0.02786 -0.00040 D5 -0.00750 0.00007 -0.00034 0.00304 0.00588 -0.00162 D6 3.13741 -0.00006 -0.00078 -0.00186 0.00245 3.13986 D7 3.13227 0.00027 -0.00357 -0.02159 -0.02119 3.11108 D8 -0.00600 0.00014 -0.00401 -0.02649 -0.02462 -0.03063 D9 0.00961 -0.00060 -0.00093 -0.01221 0.00283 0.01245 D10 -3.09749 -0.00074 -0.00022 -0.00756 0.02501 -3.07248 D11 -3.09911 -0.00092 -0.00109 -0.02882 -0.01935 -3.11846 D12 0.07697 -0.00105 -0.00037 -0.02418 0.00283 0.07981 D13 -1.59995 -0.00150 -0.11639 -0.99885 -0.81851 -2.41846 D14 0.70992 -0.00106 -0.07479 -0.66460 -0.51381 0.19610 D15 2.71164 -0.00182 -0.10931 -0.93664 -0.70431 2.00733 D16 1.50909 -0.00123 -0.11631 -0.98300 -0.79713 0.71196 D17 -2.46423 -0.00078 -0.07471 -0.64875 -0.49243 -2.95666 D18 -0.46251 -0.00155 -0.10923 -0.92079 -0.68293 -1.14543 D19 -0.01088 0.00053 0.00284 0.03237 0.02178 0.01090 D20 3.13426 0.00020 -0.00107 -0.00478 -0.00168 3.13259 D21 3.10142 0.00053 0.00223 0.02808 -0.00214 3.09928 D22 -0.03662 0.00021 -0.00168 -0.00907 -0.02560 -0.06222 D23 -0.14037 -0.00068 0.09028 0.81738 0.65198 0.51161 D24 -1.80787 -0.00044 0.11786 1.03614 0.84322 -0.96466 D25 1.57142 0.00084 0.04809 0.49697 0.37711 1.94853 D26 3.03340 -0.00078 0.09088 0.82146 0.67353 -2.57625 D27 1.36590 -0.00054 0.11847 1.04023 0.86477 2.23067 D28 -1.53799 0.00074 0.04870 0.50106 0.39866 -1.13933 D29 0.00267 -0.00013 -0.00348 -0.03440 -0.03231 -0.02964 D30 -3.14119 -0.00023 -0.00126 -0.01855 -0.01284 3.12915 D31 3.14073 0.00020 0.00038 0.00245 -0.00802 3.13271 D32 -0.00313 0.00010 0.00260 0.01830 0.01145 0.00832 D33 0.00641 -0.00017 0.00221 0.01666 0.01853 0.02494 D34 -3.13848 -0.00004 0.00266 0.02164 0.02193 -3.11654 D35 -3.13292 -0.00007 -0.00002 0.00080 -0.00049 -3.13341 D36 0.00537 0.00006 0.00044 0.00578 0.00292 0.00829 D37 0.83876 -0.00214 -0.06794 -0.63988 -0.51622 0.32255 D38 2.94036 -0.00152 -0.08210 -0.75044 -0.62154 2.31882 D39 -1.26284 -0.00152 -0.05217 -0.51786 -0.40238 -1.66521 D40 -0.98639 -0.00596 -0.01711 -0.10743 -0.02710 -1.01349 D41 0.85854 -0.00200 -0.03741 -0.26184 -0.21410 0.64444 D42 1.01077 -0.00092 0.11032 0.91366 0.70103 1.71180 D43 -1.04362 -0.00018 0.11204 0.92555 0.72667 -0.31695 D44 -1.12841 -0.00071 0.11444 0.94930 0.77353 -0.35488 D45 3.10039 0.00003 0.11615 0.96118 0.79918 -2.38362 D46 -3.11320 -0.00083 0.09653 0.80475 0.65314 -2.46006 D47 1.11560 -0.00010 0.09824 0.81664 0.67879 1.79438 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 2.741033 0.001800 NO RMS Displacement 0.511084 0.001200 NO Predicted change in Energy=-2.459487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620443 -1.484379 0.066612 2 6 0 -0.509603 -0.646872 0.474798 3 6 0 -0.617609 0.702416 0.313680 4 6 0 -1.789150 1.293769 -0.225527 5 6 0 -2.858014 0.507583 -0.589323 6 6 0 -2.767907 -0.922967 -0.454224 7 1 0 -1.518086 -2.570437 0.214429 8 1 0 -1.813250 2.379421 -0.319549 9 1 0 -3.768384 0.940287 -0.993222 10 1 0 -3.614317 -1.531765 -0.769025 11 8 0 2.425813 0.677562 0.334216 12 6 0 0.704151 -1.183608 1.058876 13 1 0 1.112192 -0.636316 1.883302 14 1 0 0.875865 -2.256658 1.033708 15 6 0 0.439567 1.583818 0.605384 16 1 0 0.875293 1.547352 1.603577 17 1 0 0.921853 2.106964 -0.228529 18 8 0 1.026677 -0.379550 -1.606196 19 16 0 2.066959 -0.585128 -0.598724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449827 0.000000 3 C 2.418427 1.363158 0.000000 4 C 2.798555 2.427711 1.418785 0.000000 5 C 2.435106 2.824916 2.423384 1.375829 0.000000 6 C 1.379538 2.457488 2.802736 2.433965 1.439737 7 H 1.100840 2.187449 3.395920 3.898606 3.451902 8 H 3.887832 3.389532 2.154735 1.089982 2.160575 9 H 3.408211 3.910730 3.419351 2.152133 1.085883 10 H 2.162421 3.459679 3.891539 3.407385 2.182482 11 O 4.595410 3.223439 3.043592 4.296386 5.366623 12 C 2.545347 1.449976 2.420630 3.742143 4.273839 13 H 3.389228 2.148072 2.692234 4.073103 4.815071 14 H 2.786260 2.196204 3.391905 4.614489 4.921088 15 C 3.734669 2.427747 1.406976 2.396189 3.668739 16 H 4.216912 2.829610 2.146277 3.241786 4.452808 17 H 4.410002 3.182349 2.153297 2.830341 4.120143 18 O 3.320569 2.600415 2.749591 3.554593 4.112403 19 S 3.853344 2.791941 3.114025 4.305706 5.044746 6 7 8 9 10 6 C 0.000000 7 H 2.173317 0.000000 8 H 3.440243 4.987319 0.000000 9 H 2.182473 4.341364 2.519422 0.000000 10 H 1.089103 2.537756 4.329347 2.486975 0.000000 11 O 5.491635 5.110596 4.614476 6.340283 6.525445 12 C 3.796392 2.752222 4.575209 5.359627 4.702297 13 H 4.538873 3.666650 4.743989 5.880484 5.493319 14 H 4.155688 2.549642 5.527737 5.991490 4.892550 15 C 4.206499 4.609022 2.561966 4.547145 5.294321 16 H 4.859004 4.961268 3.408668 5.354963 5.938585 17 H 4.779722 5.294109 2.750146 4.893282 5.840318 18 O 4.002650 3.819749 4.163240 5.011020 4.854614 19 S 4.848809 4.177945 4.891064 6.044316 5.762119 11 12 13 14 15 11 O 0.000000 12 C 2.636893 0.000000 13 H 2.418996 1.070375 0.000000 14 H 3.391354 1.086995 1.844769 0.000000 15 C 2.200000 2.816790 2.648489 3.888840 0.000000 16 H 2.184473 2.790005 2.214220 3.846458 1.089759 17 H 2.149829 3.540151 3.467224 4.542748 1.096217 18 O 2.615391 2.802346 3.499977 3.242742 3.015062 19 S 1.610447 2.227794 2.659822 2.622509 2.966918 16 17 18 19 16 H 0.000000 17 H 1.916232 0.000000 18 O 3.746800 2.844593 0.000000 19 S 3.289022 2.948842 1.462686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601588 -1.373882 -0.370096 2 6 0 0.484686 -0.494774 -0.655929 3 6 0 0.605988 0.830080 -0.358863 4 6 0 1.796540 1.358255 0.203782 5 6 0 2.870516 0.534946 0.452060 6 6 0 2.767344 -0.873495 0.171892 7 1 0 1.488005 -2.438336 -0.626775 8 1 0 1.830327 2.428160 0.409265 9 1 0 3.795046 0.920272 0.871477 10 1 0 3.618671 -1.514543 0.396490 11 8 0 -2.436831 0.817641 -0.291432 12 6 0 -0.749020 -0.963822 -1.256258 13 1 0 -1.177452 -0.332419 -2.006911 14 1 0 -0.926793 -2.033095 -1.337552 15 6 0 -0.453591 1.740554 -0.525931 16 1 0 -0.918507 1.809526 -1.509125 17 1 0 -0.907956 2.175762 0.371754 18 8 0 -0.988420 -0.440156 1.486297 19 16 0 -2.058977 -0.536398 0.494281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9860210 0.7801418 0.6953825 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 344.8427887966 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= 0.996868 -0.052251 -0.055569 -0.020883 Ang= -9.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.596097999784E-01 A.U. after 21 cycles NFock= 20 Conv=0.30D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104907 0.000574274 -0.001004984 2 6 0.003564852 -0.067924432 0.030288418 3 6 -0.007782742 0.047312331 -0.005253540 4 6 -0.021361934 0.000781607 -0.016371071 5 6 0.004768526 -0.004349054 0.001504142 6 6 0.011793270 0.005264221 0.003909400 7 1 -0.001354538 0.007014865 -0.002342242 8 1 -0.002918129 -0.000153776 -0.001837693 9 1 -0.000350629 0.000074567 0.000741964 10 1 0.001124974 0.000020735 0.000907247 11 8 -0.041770619 -0.025867095 -0.040413532 12 6 -0.000772346 -0.003985471 -0.047278017 13 1 0.006842343 -0.002031678 0.004522807 14 1 -0.003918856 0.004498427 0.007570234 15 6 0.057017121 -0.021019593 -0.000073573 16 1 0.002951227 0.009315760 0.000451711 17 1 -0.009301600 0.018671131 0.008452110 18 8 0.015624339 0.002827581 -0.005556417 19 16 -0.014260165 0.028975600 0.061783035 ------------------------------------------------------------------- Cartesian Forces: Max 0.067924432 RMS 0.020856746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057506825 RMS 0.011019192 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 6.51D-03 DEPred=-2.46D-03 R=-2.65D+00 Trust test=-2.65D+00 RLast= 3.13D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.44419. Iteration 1 RMS(Cart)= 0.16203424 RMS(Int)= 0.05283757 Iteration 2 RMS(Cart)= 0.08111642 RMS(Int)= 0.00840841 Iteration 3 RMS(Cart)= 0.00428304 RMS(Int)= 0.00750899 Iteration 4 RMS(Cart)= 0.00001180 RMS(Int)= 0.00750899 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00750899 Iteration 1 RMS(Cart)= 0.00062620 RMS(Int)= 0.00016376 Iteration 2 RMS(Cart)= 0.00005834 RMS(Int)= 0.00017056 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00017188 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00017201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73978 -0.01238 -0.02134 0.00000 -0.01951 2.72026 R2 2.60695 -0.01010 0.00355 0.00000 0.00182 2.60877 R3 2.08029 -0.00736 -0.00809 0.00000 -0.00809 2.07220 R4 2.57600 0.05751 0.03869 0.00000 0.04695 2.62294 R5 2.74006 -0.01914 0.00218 0.00000 0.00605 2.74611 R6 2.68112 0.02069 0.00123 0.00000 0.00297 2.68409 R7 2.65880 0.02595 0.03709 0.00000 0.03821 2.69701 R8 2.59994 -0.00598 0.00723 0.00000 0.00539 2.60533 R9 2.05977 0.00007 0.00045 0.00000 0.00045 2.06022 R10 2.72071 -0.00415 -0.02764 0.00000 -0.03130 2.68941 R11 2.05202 0.00005 0.00169 0.00000 0.00169 2.05371 R12 2.05811 -0.00115 0.00105 0.00000 0.00105 2.05916 R13 4.15740 -0.02292 0.00000 0.00000 0.00000 4.15740 R14 3.04330 -0.04735 -0.06860 0.00000 -0.07495 2.96836 R15 2.02272 0.00505 0.01086 0.00000 0.01086 2.03358 R16 2.05412 -0.00524 -0.00273 0.00000 -0.00273 2.05140 R17 4.20992 -0.02154 0.00000 0.00000 0.00000 4.20992 R18 2.05935 0.00128 -0.00191 0.00000 -0.00191 2.05743 R19 2.07155 -0.00161 -0.00439 0.00000 -0.00439 2.06716 R20 2.76408 -0.00689 -0.00345 0.00000 -0.00345 2.76063 A1 2.10425 0.00143 0.01302 0.00000 0.01793 2.12218 A2 2.04976 0.00047 0.00520 0.00000 0.00278 2.05254 A3 2.12884 -0.00190 -0.01807 0.00000 -0.02047 2.10837 A4 2.06894 -0.00255 -0.00974 0.00000 -0.01415 2.05479 A5 2.14235 0.00160 -0.05095 0.00000 -0.07080 2.07155 A6 2.07183 0.00098 0.06052 0.00000 0.08480 2.15663 A7 2.12105 -0.01250 -0.01144 0.00000 -0.01497 2.10608 A8 2.13653 -0.00483 0.04333 0.00000 0.06575 2.20228 A9 2.02431 0.01721 -0.03151 0.00000 -0.05020 1.97412 A10 2.09882 -0.00355 0.00763 0.00000 0.01227 2.11108 A11 2.05577 0.00526 0.01362 0.00000 0.01134 2.06712 A12 2.12842 -0.00171 -0.02117 0.00000 -0.02348 2.10493 A13 2.08788 0.00582 -0.00237 0.00000 -0.00315 2.08473 A14 2.11995 -0.00290 -0.00756 0.00000 -0.00715 2.11281 A15 2.07523 -0.00292 0.00998 0.00000 0.01040 2.08563 A16 2.08500 0.01131 0.00307 0.00000 0.00237 2.08738 A17 2.12712 -0.00646 -0.01175 0.00000 -0.01140 2.11572 A18 2.07107 -0.00485 0.00867 0.00000 0.00902 2.08009 A19 1.76523 0.02027 0.06003 0.00000 0.06587 1.83109 A20 2.02650 -0.00021 -0.00869 0.00000 -0.00824 2.01826 A21 2.08097 0.00184 -0.03030 0.00000 -0.03046 2.05051 A22 1.68395 0.00376 0.14579 0.00000 0.17266 1.85661 A23 2.05145 -0.00366 -0.04458 0.00000 -0.03997 2.01148 A24 1.77473 -0.00804 -0.02852 0.00000 -0.02804 1.74669 A25 1.72271 0.00814 0.00331 0.00000 -0.01320 1.70952 A26 1.97661 -0.01412 -0.01055 0.00000 0.01276 1.98936 A27 2.05938 0.00619 0.02003 0.00000 0.02456 2.08393 A28 2.06215 0.00285 0.01182 0.00000 0.01975 2.08189 A29 1.30584 0.00423 0.06760 0.00000 0.05843 1.36427 A30 1.27198 0.01566 0.10103 0.00000 0.09220 1.36418 A31 2.13751 -0.00600 -0.03181 0.00000 -0.02025 2.11726 A32 1.48661 0.01151 0.07398 0.00000 0.09851 1.58512 A33 2.03454 -0.00403 -0.00542 0.00000 -0.00318 2.03135 A34 1.68623 0.01953 0.04128 0.00000 0.04377 1.73000 D1 -0.01686 -0.00151 0.00722 0.00000 0.00981 -0.00705 D2 3.11358 0.00187 -0.00090 0.00000 -0.00024 3.11334 D3 -3.13084 -0.00152 -0.00425 0.00000 -0.00281 -3.13365 D4 -0.00040 0.00187 -0.01237 0.00000 -0.01286 -0.01326 D5 -0.00162 0.00119 -0.00261 0.00000 -0.00351 -0.00513 D6 3.13986 0.00083 -0.00109 0.00000 -0.00204 3.13782 D7 3.11108 0.00124 0.00941 0.00000 0.00992 3.12100 D8 -0.03063 0.00088 0.01094 0.00000 0.01138 -0.01925 D9 0.01245 0.00052 -0.00126 0.00000 -0.00371 0.00874 D10 -3.07248 0.00257 -0.01111 0.00000 -0.01716 -3.08964 D11 -3.11846 -0.00273 0.00859 0.00000 0.00792 -3.11054 D12 0.07981 -0.00068 -0.00126 0.00000 -0.00554 0.07427 D13 -2.41846 0.00029 0.36358 0.00000 0.36490 -2.05356 D14 0.19610 -0.00479 0.22823 0.00000 0.22065 0.41675 D15 2.00733 0.00750 0.31285 0.00000 0.30103 2.30836 D16 0.71196 0.00366 0.35408 0.00000 0.35355 1.06551 D17 -2.95666 -0.00142 0.21873 0.00000 0.20929 -2.74736 D18 -1.14543 0.01087 0.30335 0.00000 0.28968 -0.85576 D19 0.01090 0.00074 -0.00968 0.00000 -0.00907 0.00183 D20 3.13259 0.00077 0.00074 0.00000 -0.00002 3.13256 D21 3.09928 -0.00180 0.00095 0.00000 0.00622 3.10550 D22 -0.06222 -0.00176 0.01137 0.00000 0.01527 -0.04695 D23 0.51161 -0.00296 -0.28960 0.00000 -0.28811 0.22349 D24 -0.96466 -0.00341 -0.37455 0.00000 -0.37570 -1.34036 D25 1.94853 0.00990 -0.16751 0.00000 -0.16219 1.78633 D26 -2.57625 -0.00015 -0.29918 0.00000 -0.30144 -2.87769 D27 2.23067 -0.00060 -0.38412 0.00000 -0.38902 1.84165 D28 -1.13933 0.01271 -0.17708 0.00000 -0.17551 -1.31485 D29 -0.02964 -0.00114 0.01435 0.00000 0.01541 -0.01423 D30 3.12915 -0.00060 0.00571 0.00000 0.00543 3.13459 D31 3.13271 -0.00126 0.00356 0.00000 0.00574 3.13846 D32 0.00832 -0.00072 -0.00509 0.00000 -0.00423 0.00409 D33 0.02494 0.00044 -0.00823 0.00000 -0.00917 0.01577 D34 -3.11654 0.00079 -0.00974 0.00000 -0.01060 -3.12715 D35 -3.13341 -0.00009 0.00022 0.00000 0.00047 -3.13294 D36 0.00829 0.00026 -0.00130 0.00000 -0.00096 0.00733 D37 0.32255 -0.00264 0.22930 0.00000 0.23224 0.55479 D38 2.31882 0.00705 0.27608 0.00000 0.28000 2.59881 D39 -1.66521 -0.01307 0.17873 0.00000 0.17825 -1.48696 D40 -1.01349 -0.00709 0.01204 0.00000 -0.00496 -1.01846 D41 0.64444 0.02062 0.09510 0.00000 0.09305 0.73750 D42 1.71180 -0.00739 -0.31139 0.00000 -0.30569 1.40610 D43 -0.31695 -0.00361 -0.32278 0.00000 -0.31730 -0.63424 D44 -0.35488 -0.00635 -0.34360 0.00000 -0.34531 -0.70019 D45 -2.38362 -0.00257 -0.35499 0.00000 -0.35692 -2.74054 D46 -2.46006 -0.00273 -0.29012 0.00000 -0.29147 -2.75153 D47 1.79438 0.00104 -0.30151 0.00000 -0.30308 1.49131 Item Value Threshold Converged? Maximum Force 0.058550 0.000450 NO RMS Force 0.010658 0.000300 NO Maximum Displacement 1.286624 0.001800 NO RMS Displacement 0.237717 0.001200 NO Predicted change in Energy=-1.192153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674588 -1.467680 0.106769 2 6 0 -0.517204 -0.666468 0.407912 3 6 0 -0.619647 0.706905 0.234987 4 6 0 -1.833522 1.292058 -0.213929 5 6 0 -2.938022 0.513200 -0.486366 6 6 0 -2.853699 -0.899009 -0.331510 7 1 0 -1.593743 -2.551646 0.251415 8 1 0 -1.876234 2.375347 -0.328981 9 1 0 -3.869561 0.959851 -0.823737 10 1 0 -3.725118 -1.511614 -0.561074 11 8 0 2.428873 0.766182 0.598698 12 6 0 0.680237 -1.327333 0.898946 13 1 0 0.996178 -1.043950 1.887844 14 1 0 0.808947 -2.377210 0.654786 15 6 0 0.426449 1.659837 0.420720 16 1 0 0.711670 1.950412 1.430465 17 1 0 0.935324 2.073235 -0.454922 18 8 0 1.707530 -0.388351 -1.589443 19 16 0 2.377738 -0.522275 -0.298318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439502 0.000000 3 C 2.420363 1.388002 0.000000 4 C 2.782851 2.440328 1.420360 0.000000 5 C 2.423212 2.837553 2.435720 1.378681 0.000000 6 C 1.380499 2.461713 2.809068 2.419785 1.423174 7 H 1.096559 2.176539 3.401071 3.879188 3.427052 8 H 3.872905 3.412128 2.163509 1.090219 2.149362 9 H 3.402448 3.924305 3.427363 2.151204 1.086776 10 H 2.156993 3.455998 3.898652 3.399885 2.173700 11 O 4.697928 3.281502 3.070712 4.370918 5.481325 12 C 2.488462 1.453176 2.503730 3.797194 4.289341 13 H 3.238019 2.150120 2.899711 4.228663 4.851754 14 H 2.701022 2.178592 3.424745 4.604437 4.867903 15 C 3.780778 2.510446 1.427198 2.376028 3.668412 16 H 4.373757 3.066562 2.178964 3.100881 4.365784 17 H 4.434548 3.218741 2.181918 2.887010 4.175824 18 O 3.934566 3.002702 3.153392 4.153897 4.859086 19 S 4.180817 2.983327 3.283232 4.586244 5.418936 6 7 8 9 10 6 C 0.000000 7 H 2.158356 0.000000 8 H 3.417141 4.969097 0.000000 9 H 2.174770 4.320406 2.494346 0.000000 10 H 1.089659 2.506904 4.310535 2.489578 0.000000 11 O 5.616379 5.225899 4.688704 6.459961 6.663710 12 C 3.766456 2.662560 4.664031 5.375826 4.644650 13 H 4.446133 3.414489 4.985646 5.919739 5.339152 14 H 4.070975 2.442551 5.546603 5.933839 4.773397 15 C 4.227637 4.674016 2.525144 4.527068 5.315781 16 H 4.892403 5.193613 3.158079 5.200991 5.969668 17 H 4.817277 5.318328 2.830546 4.945964 5.880657 18 O 4.758989 4.355113 4.697889 5.788600 5.642067 19 S 5.245089 4.493685 5.147177 6.442166 6.188108 11 12 13 14 15 11 O 0.000000 12 C 2.744208 0.000000 13 H 2.644068 1.076124 0.000000 14 H 3.536696 1.085552 1.825670 0.000000 15 C 2.200000 3.035835 3.128500 4.061877 0.000000 16 H 2.245668 3.320709 3.042425 4.397665 1.088747 17 H 2.247041 3.669045 3.899885 4.588452 1.093892 18 O 2.577061 2.851158 3.609344 3.130428 3.142769 19 S 1.570788 2.227794 2.638211 2.609654 3.014326 16 17 18 19 16 H 0.000000 17 H 1.902575 0.000000 18 O 3.947328 2.818306 0.000000 19 S 3.446543 2.973510 1.460863 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741746 -1.405517 -0.232372 2 6 0 0.587868 -0.583445 -0.487181 3 6 0 0.708517 0.782823 -0.274330 4 6 0 1.936782 1.341255 0.169450 5 6 0 3.037505 0.542956 0.397245 6 6 0 2.934879 -0.862871 0.200926 7 1 0 1.646382 -2.483625 -0.408525 8 1 0 1.993471 2.419993 0.316721 9 1 0 3.979929 0.969322 0.730606 10 1 0 3.803608 -1.491265 0.395317 11 8 0 -2.345344 0.884922 -0.578932 12 6 0 -0.625571 -1.216424 -0.975673 13 1 0 -0.956521 -0.899504 -1.949366 14 1 0 -0.761265 -2.271919 -0.761332 15 6 0 -0.330313 1.751832 -0.411252 16 1 0 -0.630856 2.076263 -1.406133 17 1 0 -0.818437 2.143376 0.485982 18 8 0 -1.596573 -0.343774 1.559033 19 16 0 -2.291841 -0.430968 0.277191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0281228 0.6994286 0.6144573 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9422615727 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 -0.020075 -0.025751 -0.009324 Ang= -3.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998906 0.033276 0.030802 0.011418 Ang= 5.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.501426138388E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 1.0015 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 0.000524282 0.000273399 -0.002351266 2 6 0.002591350 -0.030379813 0.013120690 3 6 -0.003482023 0.013981067 -0.003352338 4 6 -0.010593461 0.000693793 -0.009920678 5 6 0.002051017 -0.002568627 0.000934882 6 6 0.006346613 0.002338426 0.001487410 7 1 -0.000706587 0.003808411 -0.001175564 8 1 -0.001802730 0.000070498 -0.001114369 9 1 -0.000285294 0.000128788 0.000581568 10 1 0.000626338 0.000051568 0.000563428 11 8 -0.044122106 -0.004875553 -0.027351653 12 6 0.022808839 0.016872722 -0.033253212 13 1 0.003664608 -0.000379997 0.001440762 14 1 -0.003478771 0.001383198 0.005531190 15 6 0.061669508 -0.024410689 0.012466724 16 1 0.001969887 0.003754032 -0.001222799 17 1 -0.008282457 0.011851566 0.002038555 18 8 0.006776446 0.002870569 0.001552161 19 16 -0.036275460 0.004536638 0.040024511 ------------------------------------------------------------------- Cartesian Forces: Max 0.061669508 RMS 0.015722956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043777222 RMS 0.007806624 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.01187 0.01452 0.01639 0.01680 Eigenvalues --- 0.02057 0.02070 0.02086 0.02127 0.02128 Eigenvalues --- 0.02153 0.05156 0.05366 0.06236 0.06954 Eigenvalues --- 0.07437 0.09606 0.10360 0.10964 0.12847 Eigenvalues --- 0.14514 0.15961 0.15998 0.16002 0.16139 Eigenvalues --- 0.17968 0.20834 0.22007 0.22730 0.24242 Eigenvalues --- 0.24721 0.31968 0.32423 0.32489 0.32791 Eigenvalues --- 0.33270 0.34831 0.34919 0.34949 0.35014 Eigenvalues --- 0.36819 0.39565 0.42339 0.44254 0.45695 Eigenvalues --- 0.46287 0.48000 0.89897 2.000041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.86077989D-03 EMin= 6.84528254D-04 Quartic linear search produced a step of -0.04191. Iteration 1 RMS(Cart)= 0.04917729 RMS(Int)= 0.00148738 Iteration 2 RMS(Cart)= 0.00165168 RMS(Int)= 0.00022195 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00022195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022195 Iteration 1 RMS(Cart)= 0.00005565 RMS(Int)= 0.00001517 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72026 -0.00645 -0.00120 0.01405 0.01292 2.73318 R2 2.60877 -0.00561 0.00026 -0.00180 -0.00156 2.60721 R3 2.07220 -0.00397 -0.00042 0.00160 0.00117 2.07337 R4 2.62294 0.01949 0.00168 0.00886 0.01071 2.63366 R5 2.74611 -0.01276 -0.00005 0.00847 0.00867 2.75478 R6 2.68409 0.01139 -0.00001 0.00577 0.00578 2.68987 R7 2.69701 0.01388 0.00190 -0.03632 -0.03458 2.66243 R8 2.60533 -0.00266 0.00046 -0.00501 -0.00461 2.60072 R9 2.06022 0.00026 0.00002 -0.00012 -0.00010 2.06011 R10 2.68941 -0.00234 -0.00130 0.00763 0.00625 2.69566 R11 2.05371 0.00012 0.00009 -0.00053 -0.00044 2.05327 R12 2.05916 -0.00065 0.00006 -0.00047 -0.00041 2.05874 R13 4.15740 -0.04378 0.00000 0.00000 0.00000 4.15740 R14 2.96836 -0.02716 -0.00333 0.00028 -0.00326 2.96510 R15 2.03358 0.00230 0.00057 0.00049 0.00106 2.03464 R16 2.05140 -0.00299 -0.00014 0.00103 0.00089 2.05228 R17 4.20992 -0.03892 0.00000 0.00000 0.00000 4.20992 R18 2.05743 0.00038 -0.00010 -0.00250 -0.00260 2.05483 R19 2.06716 -0.00101 -0.00023 -0.00297 -0.00320 2.06396 R20 2.76063 -0.00422 -0.00018 -0.00082 -0.00101 2.75962 A1 2.12218 0.00047 0.00048 -0.00222 -0.00162 2.12056 A2 2.05254 0.00038 0.00037 -0.00079 -0.00048 2.05206 A3 2.10837 -0.00085 -0.00085 0.00300 0.00209 2.11046 A4 2.05479 0.00014 -0.00033 -0.00418 -0.00471 2.05008 A5 2.07155 0.00253 -0.00184 0.00994 0.00755 2.07910 A6 2.15663 -0.00266 0.00216 -0.00524 -0.00263 2.15400 A7 2.10608 -0.00533 -0.00045 0.00297 0.00255 2.10863 A8 2.20228 -0.00464 0.00133 -0.01561 -0.01415 2.18813 A9 1.97412 0.00995 -0.00087 0.01217 0.01107 1.98519 A10 2.11108 -0.00247 0.00021 -0.00159 -0.00134 2.10974 A11 2.06712 0.00334 0.00081 -0.00398 -0.00320 2.06392 A12 2.10493 -0.00087 -0.00101 0.00549 0.00445 2.10939 A13 2.08473 0.00224 -0.00009 0.00198 0.00184 2.08657 A14 2.11281 -0.00115 -0.00041 0.00279 0.00240 2.11520 A15 2.08563 -0.00110 0.00051 -0.00481 -0.00428 2.08135 A16 2.08738 0.00494 0.00019 0.00292 0.00310 2.09048 A17 2.11572 -0.00290 -0.00063 0.00272 0.00209 2.11780 A18 2.08009 -0.00204 0.00044 -0.00563 -0.00519 2.07490 A19 1.83109 0.01055 0.00290 0.00514 0.00736 1.83845 A20 2.01826 0.00162 -0.00047 0.00611 0.00536 2.02362 A21 2.05051 -0.00077 -0.00158 0.01293 0.01125 2.06176 A22 1.85661 -0.00051 0.00652 -0.03382 -0.02616 1.83045 A23 2.01148 -0.00182 -0.00253 0.00674 0.00424 2.01573 A24 1.74669 -0.00237 -0.00152 -0.00131 -0.00292 1.74377 A25 1.70952 0.00423 0.00086 -0.00358 -0.00319 1.70633 A26 1.98936 -0.00674 -0.00153 0.01010 0.00830 1.99766 A27 2.08393 0.00417 0.00086 -0.00741 -0.00615 2.07778 A28 2.08189 -0.00056 0.00029 0.00328 0.00371 2.08561 A29 1.36427 0.00277 0.00393 -0.01530 -0.01146 1.35281 A30 1.36418 0.00873 0.00567 -0.00655 -0.00082 1.36336 A31 2.11726 -0.00350 -0.00215 0.00390 0.00233 2.11959 A32 1.58512 0.00522 0.00285 0.00297 0.00639 1.59151 A33 2.03135 -0.00327 -0.00038 0.00126 0.00095 2.03230 A34 1.73000 0.00960 0.00206 -0.00201 0.00020 1.73021 D1 -0.00705 -0.00056 0.00027 -0.00816 -0.00780 -0.01486 D2 3.11334 0.00034 -0.00007 0.01780 0.01779 3.13113 D3 -3.13365 -0.00046 -0.00028 -0.00701 -0.00724 -3.14089 D4 -0.01326 0.00044 -0.00063 0.01896 0.01836 0.00510 D5 -0.00513 0.00055 -0.00010 0.00702 0.00694 0.00181 D6 3.13782 0.00050 -0.00002 0.00285 0.00281 3.14063 D7 3.12100 0.00046 0.00047 0.00580 0.00633 3.12733 D8 -0.01925 0.00041 0.00055 0.00162 0.00220 -0.01704 D9 0.00874 -0.00012 0.00004 -0.00103 -0.00112 0.00762 D10 -3.08964 0.00052 -0.00033 0.01298 0.01240 -3.07724 D11 -3.11054 -0.00113 0.00048 -0.02856 -0.02804 -3.13858 D12 0.07427 -0.00050 0.00011 -0.01455 -0.01452 0.05975 D13 -2.05356 -0.00154 0.01901 -0.10461 -0.08560 -2.13917 D14 0.41675 -0.00362 0.01229 -0.06510 -0.05303 0.36372 D15 2.30836 0.00086 0.01690 -0.08510 -0.06857 2.23979 D16 1.06551 -0.00055 0.01859 -0.07700 -0.05841 1.00710 D17 -2.74736 -0.00262 0.01187 -0.03749 -0.02584 -2.77320 D18 -0.85576 0.00185 0.01648 -0.05748 -0.04138 -0.89713 D19 0.00183 0.00076 -0.00053 0.01154 0.01110 0.01293 D20 3.13256 0.00046 0.00007 0.00383 0.00396 3.13652 D21 3.10550 -0.00008 -0.00017 -0.00138 -0.00151 3.10399 D22 -0.04695 -0.00038 0.00043 -0.00909 -0.00865 -0.05560 D23 0.22349 0.00110 -0.01525 0.10004 0.08470 0.30819 D24 -1.34036 -0.00037 -0.01959 0.11646 0.09691 -1.24345 D25 1.78633 0.00781 -0.00901 0.09907 0.09000 1.87633 D26 -2.87769 0.00199 -0.01559 0.11328 0.09751 -2.78018 D27 1.84165 0.00052 -0.01994 0.12970 0.10972 1.95136 D28 -1.31485 0.00870 -0.00935 0.11231 0.10281 -1.21204 D29 -0.01423 -0.00074 0.00071 -0.01275 -0.01206 -0.02629 D30 3.13459 -0.00063 0.00031 -0.00706 -0.00677 3.12781 D31 3.13846 -0.00046 0.00010 -0.00481 -0.00468 3.13377 D32 0.00409 -0.00035 -0.00030 0.00088 0.00060 0.00469 D33 0.01577 0.00016 -0.00039 0.00358 0.00316 0.01892 D34 -3.12715 0.00021 -0.00047 0.00767 0.00719 -3.11996 D35 -3.13294 0.00006 0.00000 -0.00199 -0.00200 -3.13493 D36 0.00733 0.00011 -0.00008 0.00211 0.00204 0.00937 D37 0.55479 -0.00379 0.01190 -0.10484 -0.09316 0.46163 D38 2.59881 0.00192 0.01431 -0.11903 -0.10455 2.49426 D39 -1.48696 -0.00666 0.00939 -0.10577 -0.09685 -1.58382 D40 -1.01846 -0.00681 0.00134 0.03047 0.03121 -0.98725 D41 0.73750 0.00626 0.00507 0.02985 0.03479 0.77229 D42 1.40610 -0.00127 -0.01657 0.03417 0.01775 1.42385 D43 -0.63424 0.00014 -0.01716 0.03253 0.01556 -0.61869 D44 -0.70019 -0.00181 -0.01795 0.04086 0.02276 -0.67743 D45 -2.74054 -0.00039 -0.01853 0.03922 0.02057 -2.71997 D46 -2.75153 -0.00047 -0.01516 0.03511 0.01991 -2.73162 D47 1.49131 0.00095 -0.01574 0.03347 0.01772 1.50903 Item Value Threshold Converged? Maximum Force 0.027270 0.000450 NO RMS Force 0.005157 0.000300 NO Maximum Displacement 0.189174 0.001800 NO RMS Displacement 0.049284 0.001200 NO Predicted change in Energy=-1.640259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668011 -1.467573 0.106464 2 6 0 -0.515335 -0.660593 0.441145 3 6 0 -0.622141 0.717561 0.263361 4 6 0 -1.827791 1.299066 -0.220763 5 6 0 -2.922433 0.516979 -0.510836 6 6 0 -2.837187 -0.898350 -0.354532 7 1 0 -1.586199 -2.552720 0.246354 8 1 0 -1.867038 2.382032 -0.339531 9 1 0 -3.849354 0.956774 -0.868574 10 1 0 -3.703609 -1.508755 -0.606720 11 8 0 2.432214 0.770200 0.507721 12 6 0 0.689416 -1.315181 0.936293 13 1 0 1.040130 -0.989269 1.900675 14 1 0 0.822564 -2.371710 0.723076 15 6 0 0.415707 1.648770 0.465133 16 1 0 0.743787 1.862097 1.479642 17 1 0 0.886633 2.124535 -0.397872 18 8 0 1.607423 -0.433674 -1.614917 19 16 0 2.332830 -0.538697 -0.351857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446337 0.000000 3 C 2.427606 1.393672 0.000000 4 C 2.790502 2.449679 1.423418 0.000000 5 C 2.427568 2.843777 2.435356 1.376243 0.000000 6 C 1.379676 2.465893 2.810585 2.421861 1.426483 7 H 1.097180 2.182851 3.409462 3.887521 3.432479 8 H 3.880462 3.419667 2.164189 1.090165 2.149797 9 H 3.403883 3.930257 3.428324 2.150242 1.086544 10 H 2.157310 3.461574 3.899868 3.398752 2.173253 11 O 4.688335 3.277140 3.064567 4.354083 5.456540 12 C 2.503857 1.457766 2.510988 3.809121 4.300750 13 H 3.283595 2.158177 2.890884 4.238154 4.877098 14 H 2.720411 2.190292 3.441235 4.624912 4.887951 15 C 3.765916 2.490094 1.408897 2.371926 3.657410 16 H 4.334639 3.004634 2.157559 3.133910 4.383208 17 H 4.436644 3.228994 2.166381 2.842687 4.135938 18 O 3.841948 2.963947 3.134362 4.092280 4.758396 19 S 4.132747 2.959012 3.269331 4.550311 5.362604 6 7 8 9 10 6 C 0.000000 7 H 2.159392 0.000000 8 H 3.420865 4.977339 0.000000 9 H 2.174904 4.322208 2.498164 0.000000 10 H 1.089440 2.510184 4.310754 2.483675 0.000000 11 O 5.594115 5.220895 4.668984 6.433281 6.639574 12 C 3.778479 2.680660 4.672533 5.386999 4.660153 13 H 4.486403 3.475451 4.983555 5.946670 5.390729 14 H 4.089720 2.462147 5.564275 5.953064 4.795758 15 C 4.212006 4.659185 2.529048 4.521989 5.299774 16 H 4.879307 5.142027 3.224302 5.237430 5.957758 17 H 4.796514 5.329788 2.766300 4.900490 5.857879 18 O 4.643172 4.260739 4.650451 5.680387 5.511744 19 S 5.182512 4.446676 5.115633 6.381444 6.119196 11 12 13 14 15 11 O 0.000000 12 C 2.751333 0.000000 13 H 2.640824 1.076686 0.000000 14 H 3.536799 1.086021 1.828993 0.000000 15 C 2.200000 3.013621 3.067561 4.049237 0.000000 16 H 2.233307 3.223862 2.897478 4.301595 1.087369 17 H 2.245694 3.694664 3.873326 4.634312 1.092200 18 O 2.575885 2.851046 3.604150 3.136589 3.175432 19 S 1.569064 2.227794 2.635904 2.606975 3.021232 16 17 18 19 16 H 0.000000 17 H 1.901141 0.000000 18 O 3.948763 2.923213 0.000000 19 S 3.412222 3.030908 1.460331 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716097 -1.405128 -0.258961 2 6 0 0.571097 -0.567074 -0.539193 3 6 0 0.702092 0.800127 -0.302711 4 6 0 1.923991 1.341649 0.187015 5 6 0 3.010670 0.531298 0.424720 6 6 0 2.900982 -0.874309 0.207712 7 1 0 1.615239 -2.481689 -0.445106 8 1 0 1.981934 2.417599 0.352652 9 1 0 3.949747 0.941000 0.786461 10 1 0 3.761585 -1.508095 0.418803 11 8 0 -2.354484 0.908964 -0.495234 12 6 0 -0.651212 -1.181125 -1.043161 13 1 0 -1.011669 -0.807701 -1.986494 14 1 0 -0.797491 -2.243951 -0.874500 15 6 0 -0.324119 1.754688 -0.446569 16 1 0 -0.664475 2.017531 -1.445290 17 1 0 -0.774184 2.198777 0.444009 18 8 0 -1.515842 -0.399743 1.558823 19 16 0 -2.262229 -0.437999 0.304228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000096 0.7104400 0.6247886 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 339.4052769255 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= 0.999952 -0.009033 -0.003870 0.000472 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.472633956192E-01 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002203150 0.002499856 -0.001920506 2 6 0.004809216 -0.034721169 0.015102204 3 6 -0.008144869 0.004924929 -0.004619281 4 6 -0.012042017 -0.000886116 -0.011274332 5 6 0.002614240 -0.001928116 0.000895637 6 6 0.008388221 0.001359282 0.002260054 7 1 -0.000563299 0.004507125 -0.001109694 8 1 -0.001760271 0.000059213 -0.001202364 9 1 -0.000455916 0.000273536 0.000642623 10 1 0.000578001 -0.000229906 0.000706551 11 8 -0.041492702 -0.011394347 -0.025879046 12 6 0.011387785 0.019282174 -0.035496909 13 1 0.003603428 -0.000340996 0.000595190 14 1 -0.004412007 0.002258360 0.005830316 15 6 0.062837344 -0.015644059 0.011152094 16 1 0.004309217 0.003859467 -0.000387572 17 1 -0.007830476 0.013131058 0.003168695 18 8 0.007707153 0.001965816 0.001491833 19 16 -0.031736200 0.011023894 0.040044507 ------------------------------------------------------------------- Cartesian Forces: Max 0.062837344 RMS 0.015514897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039777252 RMS 0.008103704 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.88D-03 DEPred=-1.64D-03 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 7.1352D-01 1.0251D+00 Trust test= 1.76D+00 RLast= 3.42D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00465 0.01395 0.01622 0.01672 Eigenvalues --- 0.02062 0.02071 0.02086 0.02126 0.02128 Eigenvalues --- 0.02151 0.05103 0.05223 0.06016 0.06849 Eigenvalues --- 0.07615 0.09413 0.10384 0.11196 0.12790 Eigenvalues --- 0.14059 0.15955 0.15987 0.16006 0.16221 Eigenvalues --- 0.18096 0.18788 0.21975 0.22774 0.23657 Eigenvalues --- 0.24679 0.25669 0.32398 0.32448 0.32560 Eigenvalues --- 0.32848 0.34829 0.34916 0.34948 0.35014 Eigenvalues --- 0.37690 0.39457 0.42706 0.44553 0.45468 Eigenvalues --- 0.45698 0.49753 0.89829 4.218101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.23474041D-02 EMin= 4.83811594D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07772496 RMS(Int)= 0.01841065 Iteration 2 RMS(Cart)= 0.01769493 RMS(Int)= 0.00211349 Iteration 3 RMS(Cart)= 0.00079748 RMS(Int)= 0.00194261 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00194261 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00194261 Iteration 1 RMS(Cart)= 0.00022629 RMS(Int)= 0.00005956 Iteration 2 RMS(Cart)= 0.00002295 RMS(Int)= 0.00006230 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00006290 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73318 -0.01056 0.02583 0.02308 0.04895 2.78213 R2 2.60721 -0.00803 -0.00311 -0.01323 -0.01601 2.59120 R3 2.07337 -0.00464 0.00235 -0.00693 -0.00459 2.06879 R4 2.63366 0.01720 0.02143 0.08876 0.10922 2.74288 R5 2.75478 -0.02211 0.01735 -0.01994 -0.00223 2.75255 R6 2.68987 0.01246 0.01156 0.03655 0.04778 2.73765 R7 2.66243 0.02451 -0.06917 -0.06640 -0.13670 2.52573 R8 2.60072 -0.00354 -0.00922 -0.01673 -0.02598 2.57474 R9 2.06011 0.00025 -0.00020 -0.00004 -0.00024 2.05988 R10 2.69566 -0.00236 0.01251 0.00343 0.01624 2.71191 R11 2.05327 0.00029 -0.00088 0.00097 0.00009 2.05336 R12 2.05874 -0.00049 -0.00082 0.00066 -0.00016 2.05858 R13 4.15740 -0.03978 0.00000 0.00000 0.00000 4.15740 R14 2.96510 -0.03053 -0.00652 -0.13806 -0.14452 2.82058 R15 2.03464 0.00160 0.00212 0.01323 0.01536 2.05000 R16 2.05228 -0.00388 0.00177 -0.00514 -0.00337 2.04891 R17 4.20992 -0.03427 0.00000 0.00000 0.00000 4.20992 R18 2.05483 0.00170 -0.00521 -0.01001 -0.01522 2.03961 R19 2.06396 -0.00016 -0.00639 -0.01926 -0.02565 2.03830 R20 2.75962 -0.00498 -0.00201 -0.01258 -0.01459 2.74504 A1 2.12056 0.00111 -0.00323 0.00879 0.00527 2.12584 A2 2.05206 -0.00017 -0.00096 0.00012 -0.00071 2.05135 A3 2.11046 -0.00095 0.00418 -0.00884 -0.00453 2.10593 A4 2.05008 0.00171 -0.00943 -0.02071 -0.03026 2.01982 A5 2.07910 0.00051 0.01509 -0.02343 -0.00702 2.07209 A6 2.15400 -0.00222 -0.00526 0.04404 0.03439 2.18839 A7 2.10863 -0.00686 0.00510 -0.01547 -0.00941 2.09922 A8 2.18813 -0.00437 -0.02830 -0.01313 -0.04633 2.14180 A9 1.98519 0.01121 0.02215 0.02800 0.05318 2.03837 A10 2.10974 -0.00233 -0.00269 0.00803 0.00424 2.11398 A11 2.06392 0.00327 -0.00640 -0.00345 -0.00948 2.05444 A12 2.10939 -0.00094 0.00891 -0.00475 0.00457 2.11396 A13 2.08657 0.00166 0.00367 0.00363 0.00686 2.09342 A14 2.11520 -0.00093 0.00480 0.00364 0.00864 2.12384 A15 2.08135 -0.00074 -0.00856 -0.00723 -0.01560 2.06575 A16 2.09048 0.00470 0.00621 0.01552 0.02170 2.11218 A17 2.11780 -0.00303 0.00417 -0.00465 -0.00049 2.11732 A18 2.07490 -0.00167 -0.01039 -0.01086 -0.02126 2.05364 A19 1.83845 0.01139 0.01472 0.07000 0.07766 1.91611 A20 2.02362 0.00191 0.01073 0.01274 0.02199 2.04562 A21 2.06176 -0.00212 0.02250 0.01496 0.03694 2.09870 A22 1.83045 0.00155 -0.05232 0.03377 -0.02007 1.81038 A23 2.01573 -0.00142 0.00849 -0.03144 -0.02425 1.99147 A24 1.74377 -0.00319 -0.00585 -0.04364 -0.04964 1.69413 A25 1.70633 0.00411 -0.00638 0.01226 0.00791 1.71424 A26 1.99766 -0.00988 0.01660 -0.00088 0.00669 2.00435 A27 2.07778 0.00484 -0.01231 0.02024 0.00738 2.08516 A28 2.08561 -0.00005 0.00742 0.02584 0.02845 2.11405 A29 1.35281 0.00282 -0.02293 0.01004 -0.01154 1.34127 A30 1.36336 0.00982 -0.00165 0.10254 0.10403 1.46739 A31 2.11959 -0.00466 0.00466 -0.04298 -0.04183 2.07775 A32 1.59151 0.00521 0.01278 0.04479 0.05102 1.64253 A33 2.03230 -0.00175 0.00189 0.01198 0.01133 2.04363 A34 1.73021 0.00895 0.00040 0.05762 0.05794 1.78814 D1 -0.01486 -0.00052 -0.01561 -0.00129 -0.01643 -0.03129 D2 3.13113 0.00033 0.03559 0.02151 0.05642 -3.09563 D3 -3.14089 -0.00037 -0.01448 -0.00574 -0.01958 3.12271 D4 0.00510 0.00048 0.03672 0.01707 0.05328 0.05838 D5 0.00181 0.00056 0.01388 0.00743 0.02168 0.02349 D6 3.14063 0.00059 0.00562 0.00798 0.01372 -3.12884 D7 3.12733 0.00041 0.01266 0.01211 0.02496 -3.13089 D8 -0.01704 0.00045 0.00441 0.01266 0.01700 -0.00004 D9 0.00762 -0.00014 -0.00223 -0.01192 -0.01451 -0.00689 D10 -3.07724 0.00022 0.02480 0.00096 0.02524 -3.05200 D11 -3.13858 -0.00102 -0.05607 -0.03598 -0.09302 3.05159 D12 0.05975 -0.00066 -0.02904 -0.02310 -0.05327 0.00648 D13 -2.13917 -0.00119 -0.17121 0.04354 -0.12891 -2.26808 D14 0.36372 -0.00420 -0.10606 0.02627 -0.07959 0.28413 D15 2.23979 0.00085 -0.13714 0.06966 -0.06674 2.17304 D16 1.00710 -0.00030 -0.11682 0.06797 -0.04820 0.95890 D17 -2.77320 -0.00331 -0.05167 0.05070 0.00112 -2.77208 D18 -0.89713 0.00174 -0.08275 0.09409 0.01397 -0.88316 D19 0.01293 0.00073 0.02219 0.01956 0.04228 0.05521 D20 3.13652 0.00042 0.00792 0.00862 0.01737 -3.12929 D21 3.10399 0.00000 -0.00302 0.00700 0.00189 3.10588 D22 -0.05560 -0.00030 -0.01730 -0.00394 -0.02302 -0.07862 D23 0.30819 0.00147 0.16939 -0.01496 0.15047 0.45866 D24 -1.24345 0.00126 0.19381 -0.03579 0.15770 -1.08575 D25 1.87633 0.00800 0.17999 0.12290 0.30032 2.17665 D26 -2.78018 0.00229 0.19502 -0.00173 0.19058 -2.58960 D27 1.95136 0.00208 0.21943 -0.02257 0.19781 2.14917 D28 -1.21204 0.00882 0.20561 0.13613 0.34043 -0.87161 D29 -0.02629 -0.00070 -0.02411 -0.01347 -0.03822 -0.06451 D30 3.12781 -0.00069 -0.01355 -0.01680 -0.03050 3.09731 D31 3.13377 -0.00043 -0.00937 -0.00226 -0.01231 3.12146 D32 0.00469 -0.00042 0.00120 -0.00559 -0.00460 0.00009 D33 0.01892 0.00016 0.00631 0.00031 0.00668 0.02561 D34 -3.11996 0.00013 0.01438 -0.00023 0.01433 -3.10562 D35 -3.13493 0.00015 -0.00399 0.00365 -0.00061 -3.13554 D36 0.00937 0.00012 0.00407 0.00311 0.00704 0.01641 D37 0.46163 -0.00360 -0.18632 -0.01846 -0.20721 0.25442 D38 2.49426 0.00305 -0.20911 0.00779 -0.20387 2.29039 D39 -1.58382 -0.00753 -0.19371 -0.08819 -0.28486 -1.86867 D40 -0.98725 -0.00489 0.06241 0.04349 0.10702 -0.88023 D41 0.77229 0.00762 0.06958 0.13244 0.20165 0.97394 D42 1.42385 0.00052 0.03550 -0.13506 -0.09871 1.32514 D43 -0.61869 0.00036 0.03111 -0.16188 -0.13157 -0.75025 D44 -0.67743 -0.00082 0.04552 -0.14320 -0.09703 -0.77446 D45 -2.71997 -0.00098 0.04113 -0.17003 -0.12988 -2.84986 D46 -2.73162 0.00035 0.03983 -0.10294 -0.06221 -2.79383 D47 1.50903 0.00019 0.03544 -0.12977 -0.09506 1.41396 Item Value Threshold Converged? Maximum Force 0.030709 0.000450 NO RMS Force 0.006200 0.000300 NO Maximum Displacement 0.361103 0.001800 NO RMS Displacement 0.089503 0.001200 NO Predicted change in Energy=-1.345763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665682 -1.458667 0.125472 2 6 0 -0.499009 -0.650848 0.517641 3 6 0 -0.626065 0.780444 0.312658 4 6 0 -1.840017 1.332296 -0.253485 5 6 0 -2.906522 0.536014 -0.544845 6 6 0 -2.810013 -0.884545 -0.365543 7 1 0 -1.594877 -2.543948 0.250527 8 1 0 -1.885950 2.411450 -0.400117 9 1 0 -3.835730 0.945461 -0.931637 10 1 0 -3.672954 -1.489057 -0.642296 11 8 0 2.389976 0.760514 0.316634 12 6 0 0.702958 -1.333799 0.976439 13 1 0 1.140800 -0.994400 1.909134 14 1 0 0.836901 -2.392337 0.783759 15 6 0 0.381148 1.632885 0.525388 16 1 0 0.794912 1.728950 1.517605 17 1 0 0.714919 2.305892 -0.248620 18 8 0 1.648696 -0.584623 -1.671791 19 16 0 2.298114 -0.560189 -0.372660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472241 0.000000 3 C 2.475775 1.451468 0.000000 4 C 2.821963 2.515114 1.448702 0.000000 5 C 2.442900 2.886804 2.448579 1.362493 0.000000 6 C 1.371206 2.485029 2.828741 2.422361 1.435079 7 H 1.094754 2.203657 3.463241 3.916553 3.440813 8 H 3.911850 3.484761 2.180720 1.090039 2.140041 9 H 3.406820 3.972697 3.446368 2.142989 1.086592 10 H 2.149310 3.481663 3.917411 3.386866 2.167447 11 O 4.627058 3.221580 3.016109 4.306369 5.370795 12 C 2.519958 1.456585 2.583976 3.884263 4.340374 13 H 3.357579 2.177901 2.969953 4.356111 4.974434 14 H 2.751000 2.210940 3.525442 4.702622 4.934941 15 C 3.729228 2.447483 1.336558 2.372883 3.627299 16 H 4.260688 2.887490 2.090630 3.199522 4.401977 17 H 4.469800 3.286805 2.107192 2.734157 4.041664 18 O 3.870298 3.067675 3.313001 4.225788 4.824504 19 S 4.094762 2.936793 3.289039 4.551905 5.321611 6 7 8 9 10 6 C 0.000000 7 H 2.147025 0.000000 8 H 3.423255 5.006399 0.000000 9 H 2.172896 4.312181 2.496654 0.000000 10 H 1.089355 2.495663 4.297207 2.457049 0.000000 11 O 5.496497 5.177151 4.639274 6.352307 6.537525 12 C 3.787309 2.696563 4.756495 5.425446 4.668298 13 H 4.560170 3.554716 5.108196 6.049702 5.470531 14 H 4.110269 2.494166 5.647287 5.993076 4.815427 15 C 4.161097 4.628839 2.569525 4.514149 5.248405 16 H 4.834469 5.057097 3.366078 5.296743 5.914606 17 H 4.755808 5.394928 2.607415 4.798509 5.814640 18 O 4.655784 4.249120 4.804927 5.741769 5.495254 19 S 5.118420 4.413507 5.132035 6.340622 6.048897 11 12 13 14 15 11 O 0.000000 12 C 2.769029 0.000000 13 H 2.678847 1.084812 0.000000 14 H 3.545521 1.084236 1.820179 0.000000 15 C 2.200000 3.017983 3.065036 4.059172 0.000000 16 H 2.219106 3.111551 2.773007 4.186323 1.079316 17 H 2.348089 3.840347 3.966006 4.811864 1.078624 18 O 2.512513 2.910122 3.639903 3.155403 3.369215 19 S 1.492588 2.227794 2.595091 2.613277 3.048085 16 17 18 19 16 H 0.000000 17 H 1.859788 0.000000 18 O 4.031602 3.354464 0.000000 19 S 3.327594 3.276631 1.452612 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675185 -1.427217 -0.281446 2 6 0 0.542181 -0.552487 -0.625893 3 6 0 0.728863 0.859627 -0.346888 4 6 0 1.965809 1.330466 0.242191 5 6 0 2.999000 0.476666 0.486997 6 6 0 2.843337 -0.927345 0.234068 7 1 0 1.559208 -2.500602 -0.462778 8 1 0 2.056725 2.397633 0.444857 9 1 0 3.945175 0.826572 0.890731 10 1 0 3.681056 -1.580635 0.475177 11 8 0 -2.285415 0.964434 -0.339129 12 6 0 -0.687999 -1.160255 -1.114682 13 1 0 -1.113328 -0.754648 -2.026491 14 1 0 -0.865294 -2.221006 -0.977051 15 6 0 -0.242597 1.762891 -0.510486 16 1 0 -0.654074 1.927833 -1.494561 17 1 0 -0.546592 2.407601 0.299062 18 8 0 -1.596404 -0.512536 1.573081 19 16 0 -2.246936 -0.393251 0.279767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9355097 0.7144295 0.6278921 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8463392503 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= 0.999863 -0.013298 0.001993 0.009677 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.367392850741E-01 A.U. after 19 cycles NFock= 18 Conv=0.38D-08 -V/T= 1.0011 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 0.009517934 0.011058214 -0.001580534 2 6 0.006579354 -0.025524488 0.012006071 3 6 -0.041883065 -0.057602463 -0.011147790 4 6 -0.003948624 -0.007001486 -0.009493995 5 6 0.002243116 0.000398792 -0.000043349 6 6 0.010262904 -0.003939452 0.003538392 7 1 0.000748245 0.004078764 0.000100861 8 1 -0.000010359 0.000022475 -0.000452394 9 1 -0.000871923 0.000719545 0.000503778 10 1 -0.000050648 -0.001184700 0.000848976 11 8 -0.019738747 0.001275691 -0.003912588 12 6 -0.023055841 0.031581691 -0.025675804 13 1 0.002645806 0.001112029 -0.004331154 14 1 -0.006525966 0.002444786 0.004068708 15 6 0.065954442 0.030349648 0.018837689 16 1 0.014696828 -0.000917058 0.002475498 17 1 -0.002605001 0.014799303 0.001852842 18 8 0.004801897 -0.003843171 0.001000289 19 16 -0.018760353 0.002171879 0.011404504 ------------------------------------------------------------------- Cartesian Forces: Max 0.065954442 RMS 0.016678484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074869353 RMS 0.010560429 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.05D-02 DEPred=-1.35D-02 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 8.76D-01 DXNew= 1.2000D+00 2.6283D+00 Trust test= 7.82D-01 RLast= 8.76D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00743 0.01422 0.01582 0.01657 Eigenvalues --- 0.02064 0.02071 0.02089 0.02127 0.02130 Eigenvalues --- 0.02152 0.04564 0.05105 0.05732 0.06865 Eigenvalues --- 0.07711 0.09425 0.09944 0.11111 0.13004 Eigenvalues --- 0.14303 0.15966 0.15986 0.16005 0.16289 Eigenvalues --- 0.18558 0.20205 0.21983 0.23040 0.23863 Eigenvalues --- 0.24593 0.27717 0.32380 0.32436 0.32607 Eigenvalues --- 0.32851 0.34829 0.34924 0.34948 0.35014 Eigenvalues --- 0.37424 0.39191 0.42242 0.44496 0.45383 Eigenvalues --- 0.45783 0.48529 0.89837 4.205521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.23697714D-03 EMin= 1.77774298D-04 Quartic linear search produced a step of 0.09919. Iteration 1 RMS(Cart)= 0.11033833 RMS(Int)= 0.01062691 Iteration 2 RMS(Cart)= 0.01314348 RMS(Int)= 0.00160796 Iteration 3 RMS(Cart)= 0.00015787 RMS(Int)= 0.00160117 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00160117 Iteration 1 RMS(Cart)= 0.00010596 RMS(Int)= 0.00002430 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00002544 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00002571 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78213 -0.02168 0.00486 0.02588 0.03052 2.81265 R2 2.59120 -0.01266 -0.00159 -0.00133 -0.00253 2.58868 R3 2.06879 -0.00398 -0.00045 0.00374 0.00329 2.07207 R4 2.74288 -0.01234 0.01083 0.00519 0.01428 2.75715 R5 2.75255 -0.04694 -0.00022 0.01717 0.01671 2.76926 R6 2.73765 0.00401 0.00474 0.00131 0.00570 2.74335 R7 2.52573 0.07487 -0.01356 -0.01944 -0.03397 2.49176 R8 2.57474 -0.00268 -0.00258 -0.00544 -0.00778 2.56696 R9 2.05988 0.00008 -0.00002 -0.00037 -0.00040 2.05948 R10 2.71191 -0.00126 0.00161 0.01598 0.01821 2.73012 R11 2.05336 0.00084 0.00001 -0.00087 -0.00086 2.05250 R12 2.05858 0.00048 -0.00002 -0.00076 -0.00077 2.05781 R13 4.15740 -0.02578 0.00000 0.00000 0.00000 4.15740 R14 2.82058 -0.00474 -0.01434 0.04577 0.03234 2.85292 R15 2.05000 -0.00231 0.00152 0.00352 0.00504 2.05504 R16 2.04891 -0.00392 -0.00033 0.00597 0.00564 2.05455 R17 4.20992 -0.01446 0.00000 0.00000 0.00000 4.20992 R18 2.03961 0.00783 -0.00151 -0.00060 -0.00211 2.03750 R19 2.03830 0.00710 -0.00254 0.00251 -0.00003 2.03827 R20 2.74504 -0.00298 -0.00145 -0.00033 -0.00177 2.74326 A1 2.12584 0.00253 0.00052 -0.00596 -0.00621 2.11963 A2 2.05135 -0.00246 -0.00007 -0.00140 -0.00111 2.05024 A3 2.10593 -0.00008 -0.00045 0.00730 0.00723 2.11316 A4 2.01982 0.00850 -0.00300 -0.00557 -0.00821 2.01161 A5 2.07209 -0.00667 -0.00070 0.02619 0.02875 2.10084 A6 2.18839 -0.00185 0.00341 -0.02340 -0.02488 2.16350 A7 2.09922 -0.00722 -0.00093 0.00917 0.00909 2.10831 A8 2.14180 -0.00034 -0.00460 -0.03735 -0.04736 2.09445 A9 2.03837 0.00758 0.00528 0.02541 0.03442 2.07279 A10 2.11398 -0.00045 0.00042 -0.00523 -0.00585 2.10813 A11 2.05444 0.00039 -0.00094 -0.00933 -0.00984 2.04459 A12 2.11396 0.00004 0.00045 0.01408 0.01502 2.12897 A13 2.09342 -0.00222 0.00068 0.00369 0.00425 2.09767 A14 2.12384 0.00076 0.00086 0.00501 0.00590 2.12974 A15 2.06575 0.00146 -0.00155 -0.00889 -0.01041 2.05533 A16 2.11218 -0.00117 0.00215 0.00225 0.00446 2.11664 A17 2.11732 -0.00063 -0.00005 0.00679 0.00670 2.12401 A18 2.05364 0.00180 -0.00211 -0.00911 -0.01128 2.04236 A19 1.91611 0.00447 0.00770 -0.00760 -0.00538 1.91073 A20 2.04562 0.00343 0.00218 0.02320 0.02342 2.06904 A21 2.09870 -0.00732 0.00366 0.01404 0.01718 2.11588 A22 1.81038 0.00959 -0.00199 -0.05465 -0.05883 1.75155 A23 1.99147 0.00130 -0.00241 0.00583 0.00216 1.99363 A24 1.69413 -0.00493 -0.00492 -0.01382 -0.01854 1.67559 A25 1.71424 -0.00039 0.00078 -0.00650 -0.00323 1.71100 A26 2.00435 -0.01604 0.00066 -0.00146 -0.00805 1.99630 A27 2.08516 0.00593 0.00073 -0.00175 -0.00105 2.08411 A28 2.11405 0.00131 0.00282 0.00062 0.00309 2.11714 A29 1.34127 -0.00033 -0.00114 -0.03081 -0.03075 1.31052 A30 1.46739 0.00985 0.01032 0.00988 0.02376 1.49114 A31 2.07775 -0.00678 -0.00415 0.00394 -0.00054 2.07721 A32 1.64253 0.00411 0.00506 -0.00749 -0.00600 1.63653 A33 2.04363 0.00640 0.00112 0.01460 0.01553 2.05916 A34 1.78814 -0.00095 0.00575 -0.00341 0.00257 1.79072 D1 -0.03129 -0.00013 -0.00163 -0.01716 -0.01922 -0.05051 D2 -3.09563 0.00022 0.00560 0.02102 0.02744 -3.06819 D3 3.12271 0.00013 -0.00194 -0.01079 -0.01309 3.10963 D4 0.05838 0.00048 0.00528 0.02738 0.03357 0.09195 D5 0.02349 0.00030 0.00215 0.01730 0.02001 0.04350 D6 -3.12884 0.00060 0.00136 0.00878 0.01035 -3.11849 D7 -3.13089 0.00001 0.00248 0.01068 0.01359 -3.11730 D8 -0.00004 0.00031 0.00169 0.00215 0.00393 0.00389 D9 -0.00689 -0.00031 -0.00144 -0.00299 -0.00448 -0.01137 D10 -3.05200 -0.00101 0.00250 0.03077 0.03317 -3.01883 D11 3.05159 -0.00089 -0.00923 -0.04150 -0.05029 3.00130 D12 0.00648 -0.00159 -0.00528 -0.00774 -0.01264 -0.00616 D13 -2.26808 -0.00147 -0.01279 -0.20451 -0.21812 -2.48620 D14 0.28413 -0.00560 -0.00790 -0.12465 -0.13165 0.15248 D15 2.17304 -0.00272 -0.00662 -0.16436 -0.16915 2.00390 D16 0.95890 -0.00154 -0.00478 -0.16348 -0.16832 0.79058 D17 -2.77208 -0.00568 0.00011 -0.08363 -0.08185 -2.85393 D18 -0.88316 -0.00279 0.00139 -0.12333 -0.11935 -1.00251 D19 0.05521 0.00047 0.00419 0.02402 0.02879 0.08400 D20 -3.12929 0.00011 0.00172 0.01162 0.01416 -3.11513 D21 3.10588 0.00076 0.00019 -0.01114 -0.01278 3.09310 D22 -0.07862 0.00041 -0.00228 -0.02354 -0.02742 -0.10604 D23 0.45866 0.00291 0.01493 0.16416 0.17698 0.63564 D24 -1.08575 0.00952 0.01564 0.20374 0.21952 -0.86623 D25 2.17665 0.00549 0.02979 0.17630 0.20400 2.38065 D26 -2.58960 0.00298 0.01890 0.19751 0.21507 -2.37453 D27 2.14917 0.00960 0.01962 0.23709 0.25761 2.40678 D28 -0.87161 0.00556 0.03377 0.20965 0.24209 -0.62952 D29 -0.06451 -0.00022 -0.00379 -0.02474 -0.02914 -0.09364 D30 3.09731 -0.00071 -0.00303 -0.01373 -0.01689 3.08042 D31 3.12146 0.00014 -0.00122 -0.01132 -0.01314 3.10832 D32 0.00009 -0.00035 -0.00046 -0.00030 -0.00089 -0.00080 D33 0.02561 -0.00013 0.00066 0.00434 0.00509 0.03069 D34 -3.10562 -0.00040 0.00142 0.01246 0.01421 -3.09141 D35 -3.13554 0.00034 -0.00006 -0.00616 -0.00647 3.14117 D36 0.01641 0.00007 0.00070 0.00197 0.00265 0.01907 D37 0.25442 -0.00301 -0.02055 -0.18879 -0.21050 0.04392 D38 2.29039 0.00386 -0.02022 -0.20302 -0.22314 2.06725 D39 -1.86867 -0.00657 -0.02826 -0.19398 -0.22398 -2.09266 D40 -0.88023 0.00483 0.01062 0.05300 0.06489 -0.81534 D41 0.97394 0.00745 0.02000 0.04821 0.06796 1.04189 D42 1.32514 0.00894 -0.00979 0.07577 0.06484 1.38998 D43 -0.75025 0.00126 -0.01305 0.06340 0.04985 -0.70040 D44 -0.77446 0.00429 -0.00962 0.07154 0.06113 -0.71332 D45 -2.84986 -0.00340 -0.01288 0.05917 0.04615 -2.80371 D46 -2.79383 0.00411 -0.00617 0.06991 0.06350 -2.73032 D47 1.41396 -0.00358 -0.00943 0.05755 0.04852 1.46248 Item Value Threshold Converged? Maximum Force 0.074628 0.000450 NO RMS Force 0.010233 0.000300 NO Maximum Displacement 0.488165 0.001800 NO RMS Displacement 0.118989 0.001200 NO Predicted change in Energy=-7.447062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647165 -1.463763 0.111023 2 6 0 -0.501460 -0.638798 0.582305 3 6 0 -0.641238 0.798294 0.372601 4 6 0 -1.823955 1.344396 -0.268053 5 6 0 -2.868773 0.541818 -0.598829 6 6 0 -2.770332 -0.888674 -0.422180 7 1 0 -1.566924 -2.551592 0.222762 8 1 0 -1.855055 2.423468 -0.417593 9 1 0 -3.785312 0.936776 -1.027384 10 1 0 -3.619538 -1.487041 -0.748693 11 8 0 2.344081 0.765559 0.127080 12 6 0 0.725032 -1.280374 1.063526 13 1 0 1.247879 -0.835336 1.906842 14 1 0 0.880148 -2.351199 0.957150 15 6 0 0.371933 1.603228 0.626019 16 1 0 0.887047 1.525002 1.569972 17 1 0 0.635909 2.401640 -0.049443 18 8 0 1.390370 -0.701216 -1.711963 19 16 0 2.168961 -0.600697 -0.490878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488392 0.000000 3 C 2.489420 1.459022 0.000000 4 C 2.839138 2.530841 1.451717 0.000000 5 C 2.453278 2.897085 2.443639 1.358378 0.000000 6 C 1.369868 2.493834 2.830297 2.430224 1.444716 7 H 1.096493 2.218844 3.478661 3.935185 3.455287 8 H 3.928514 3.494208 2.176913 1.089829 2.145013 9 H 3.410313 3.982112 3.444465 2.142350 1.086138 10 H 2.151722 3.494779 3.917949 3.387059 2.168496 11 O 4.571671 3.205706 2.995577 4.226548 5.267908 12 C 2.562851 1.465427 2.581652 3.893565 4.358812 13 H 3.464269 2.203001 2.931109 4.349432 5.012162 14 H 2.809054 2.231965 3.546212 4.740328 4.984479 15 C 3.707884 2.406534 1.318580 2.385011 3.623399 16 H 4.181324 2.754173 2.073031 3.280318 4.447082 17 H 4.492161 3.307110 2.092832 2.686352 4.005441 18 O 3.623723 2.974320 3.274350 4.074467 4.574331 19 S 3.958533 2.878250 3.255762 4.447067 5.166794 6 7 8 9 10 6 C 0.000000 7 H 2.151613 0.000000 8 H 3.436283 5.024371 0.000000 9 H 2.174563 4.318891 2.511572 0.000000 10 H 1.088946 2.508030 4.302919 2.445411 0.000000 11 O 5.403277 5.129192 4.547316 6.239517 6.434744 12 C 3.818157 2.752443 4.750685 5.443424 4.711914 13 H 4.644697 3.701996 5.064682 6.089588 5.582860 14 H 4.167438 2.562742 5.671746 6.042820 4.889155 15 C 4.145133 4.602642 2.592565 4.523338 5.231771 16 H 4.813619 4.945257 3.503824 5.378031 5.895584 17 H 4.750535 5.427806 2.518117 4.759138 5.806859 18 O 4.360060 3.989065 4.687412 5.471686 5.161839 19 S 4.948158 4.274589 5.034248 6.172927 5.861637 11 12 13 14 15 11 O 0.000000 12 C 2.772020 0.000000 13 H 2.632884 1.087479 0.000000 14 H 3.542076 1.087219 1.826194 0.000000 15 C 2.200000 2.937899 2.890394 4.000678 0.000000 16 H 2.186695 2.855323 2.411405 3.924351 1.078197 17 H 2.371871 3.847579 3.831393 4.864397 1.078608 18 O 2.538321 2.912291 3.624091 3.179141 3.437126 19 S 1.509700 2.227794 2.579246 2.611912 3.055168 16 17 18 19 16 H 0.000000 17 H 1.858513 0.000000 18 O 3.997558 3.600125 0.000000 19 S 3.226298 3.399873 1.451673 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601397 -1.417483 -0.367717 2 6 0 0.500866 -0.488608 -0.743663 3 6 0 0.715881 0.909058 -0.384437 4 6 0 1.925353 1.321914 0.304193 5 6 0 2.926383 0.435369 0.543287 6 6 0 2.752978 -0.961393 0.217417 7 1 0 1.464146 -2.481763 -0.593031 8 1 0 2.013053 2.376083 0.566423 9 1 0 3.862204 0.734428 1.006424 10 1 0 3.569400 -1.634465 0.474774 11 8 0 -2.267152 1.006841 -0.128632 12 6 0 -0.757416 -1.010800 -1.283587 13 1 0 -1.255738 -0.452557 -2.072669 14 1 0 -0.968652 -2.077282 -1.289833 15 6 0 -0.253458 1.788129 -0.546515 16 1 0 -0.771512 1.836957 -1.490838 17 1 0 -0.475436 2.523557 0.210629 18 8 0 -1.392750 -0.693596 1.540801 19 16 0 -2.164385 -0.424252 0.341057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8613291 0.7470402 0.6585645 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 340.1124302848 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= 0.999411 -0.032670 -0.010504 0.000354 Ang= -3.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.300419887026E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013096852 0.014839505 0.003736212 2 6 0.013556388 -0.037559417 0.011601074 3 6 -0.045736913 -0.061521746 -0.015318451 4 6 -0.007222082 -0.007621996 -0.006157858 5 6 0.002820089 -0.001379656 -0.000551033 6 6 0.013649439 -0.002562896 0.005096377 7 1 0.000831961 0.005807943 0.000027897 8 1 -0.000651821 -0.000063077 -0.000821153 9 1 -0.000845997 0.000931714 0.000083811 10 1 0.000254570 -0.001686533 0.000858412 11 8 -0.015863497 -0.018608779 -0.010611093 12 6 -0.041826140 0.031214761 -0.030418782 13 1 -0.000594089 -0.000541148 -0.004746470 14 1 -0.007791096 0.004769406 0.004343613 15 6 0.066100256 0.041218616 0.019694899 16 1 0.014925036 0.001401321 0.002139432 17 1 0.000043946 0.013311891 0.004739908 18 8 0.006673653 -0.003338144 0.001723339 19 16 -0.011420557 0.021388235 0.014579867 ------------------------------------------------------------------- Cartesian Forces: Max 0.066100256 RMS 0.019145546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085823809 RMS 0.012671882 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.70D-03 DEPred=-7.45D-03 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 7.96D-01 DXNew= 2.0182D+00 2.3890D+00 Trust test= 8.99D-01 RLast= 7.96D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.00757 0.01388 0.01612 0.01648 Eigenvalues --- 0.01996 0.02070 0.02104 0.02119 0.02132 Eigenvalues --- 0.02162 0.02238 0.05061 0.05631 0.06707 Eigenvalues --- 0.07277 0.08999 0.09608 0.10609 0.11837 Eigenvalues --- 0.13901 0.14819 0.15976 0.15987 0.16005 Eigenvalues --- 0.16328 0.18306 0.21717 0.22042 0.23330 Eigenvalues --- 0.23927 0.24473 0.31502 0.32426 0.32471 Eigenvalues --- 0.32851 0.33866 0.34834 0.34948 0.35011 Eigenvalues --- 0.35109 0.38123 0.42249 0.44510 0.45442 Eigenvalues --- 0.45650 0.48715 0.89810 1.815421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.01250489D-02 EMin= 6.47172145D-03 Quartic linear search produced a step of 0.39282. Iteration 1 RMS(Cart)= 0.07209134 RMS(Int)= 0.01347172 Iteration 2 RMS(Cart)= 0.01725632 RMS(Int)= 0.00140606 Iteration 3 RMS(Cart)= 0.00023090 RMS(Int)= 0.00139574 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00139574 Iteration 1 RMS(Cart)= 0.00004979 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81265 -0.03126 0.01199 0.02348 0.03533 2.84798 R2 2.58868 -0.01641 -0.00099 -0.00164 -0.00247 2.58621 R3 2.07207 -0.00570 0.00129 -0.00187 -0.00058 2.07149 R4 2.75715 -0.01008 0.00561 0.01950 0.02410 2.78125 R5 2.76926 -0.06405 0.00656 -0.01351 -0.00725 2.76200 R6 2.74335 0.00581 0.00224 -0.03474 -0.03267 2.71068 R7 2.49176 0.08582 -0.01335 0.32392 0.31019 2.80194 R8 2.56696 -0.00361 -0.00305 0.01417 0.01128 2.57824 R9 2.05948 0.00007 -0.00016 -0.00048 -0.00064 2.05884 R10 2.73012 -0.00330 0.00715 0.00676 0.01424 2.74436 R11 2.05250 0.00102 -0.00034 0.00118 0.00084 2.05334 R12 2.05781 0.00047 -0.00030 -0.00018 -0.00049 2.05732 R13 4.15740 -0.01823 0.00000 0.00000 0.00000 4.15740 R14 2.85292 -0.02044 0.01270 0.19160 0.20480 3.05772 R15 2.05504 -0.00419 0.00198 0.03004 0.03202 2.08706 R16 2.05455 -0.00623 0.00221 0.02444 0.02665 2.08120 R17 4.20992 -0.00659 0.00000 0.00000 0.00000 4.20992 R18 2.03750 0.00890 -0.00083 0.01819 0.01736 2.05485 R19 2.03827 0.00690 -0.00001 0.04183 0.04182 2.08009 R20 2.74326 -0.00480 -0.00070 -0.00351 -0.00421 2.73905 A1 2.11963 0.00335 -0.00244 -0.00359 -0.00646 2.11317 A2 2.05024 -0.00312 -0.00043 -0.00161 -0.00184 2.04840 A3 2.11316 -0.00023 0.00284 0.00515 0.00820 2.12136 A4 2.01161 0.01054 -0.00322 -0.00126 -0.00418 2.00743 A5 2.10084 -0.01049 0.01129 0.02193 0.03491 2.13575 A6 2.16350 -0.00003 -0.00977 -0.01937 -0.03161 2.13189 A7 2.10831 -0.01021 0.00357 0.00294 0.00679 2.11510 A8 2.09445 0.00091 -0.01860 -0.00210 -0.02334 2.07111 A9 2.07279 0.00934 0.01352 -0.00018 0.01533 2.08813 A10 2.10813 -0.00085 -0.00230 0.00038 -0.00244 2.10569 A11 2.04459 0.00139 -0.00387 -0.01706 -0.02072 2.02387 A12 2.12897 -0.00050 0.00590 0.01743 0.02356 2.15253 A13 2.09767 -0.00265 0.00167 0.00914 0.01079 2.10846 A14 2.12974 0.00077 0.00232 0.00139 0.00370 2.13345 A15 2.05533 0.00190 -0.00409 -0.01051 -0.01461 2.04072 A16 2.11664 -0.00013 0.00175 -0.00717 -0.00542 2.11122 A17 2.12401 -0.00175 0.00263 0.00962 0.01223 2.13624 A18 2.04236 0.00189 -0.00443 -0.00249 -0.00694 2.03542 A19 1.91073 0.00709 -0.00211 -0.01712 -0.02060 1.89014 A20 2.06904 0.00338 0.00920 0.09492 0.10323 2.17226 A21 2.11588 -0.00830 0.00675 -0.02996 -0.02394 2.09193 A22 1.75155 0.01028 -0.02311 0.04006 0.01475 1.76630 A23 1.99363 0.00184 0.00085 -0.04793 -0.04936 1.94427 A24 1.67559 -0.00536 -0.00728 -0.08226 -0.08808 1.58751 A25 1.71100 0.00117 -0.00127 0.00116 0.00193 1.71294 A26 1.99630 -0.02217 -0.00316 -0.01331 -0.01787 1.97843 A27 2.08411 0.00478 -0.00041 0.07068 0.06624 2.15035 A28 2.11714 0.00414 0.00121 -0.04293 -0.04759 2.06955 A29 1.31052 0.00232 -0.01208 -0.01617 -0.02667 1.28385 A30 1.49114 0.01102 0.00933 0.18841 0.20089 1.69203 A31 2.07721 -0.00835 -0.00021 -0.04674 -0.05315 2.02406 A32 1.63653 0.00674 -0.00236 -0.00651 -0.01129 1.62524 A33 2.05916 0.00651 0.00610 0.05909 0.06471 2.12388 A34 1.79072 -0.00279 0.00101 0.05178 0.05147 1.84219 D1 -0.05051 -0.00013 -0.00755 -0.01122 -0.01895 -0.06946 D2 -3.06819 -0.00042 0.01078 -0.02071 -0.00891 -3.07710 D3 3.10963 0.00004 -0.00514 -0.00856 -0.01401 3.09562 D4 0.09195 -0.00025 0.01319 -0.01805 -0.00397 0.08798 D5 0.04350 -0.00020 0.00786 0.00778 0.01600 0.05950 D6 -3.11849 0.00035 0.00406 0.00533 0.00939 -3.10910 D7 -3.11730 -0.00041 0.00534 0.00495 0.01074 -3.10656 D8 0.00389 0.00014 0.00154 0.00249 0.00413 0.00802 D9 -0.01137 0.00053 -0.00176 0.01346 0.01146 0.00010 D10 -3.01883 -0.00055 0.01303 0.00772 0.02041 -2.99842 D11 3.00130 0.00003 -0.01976 0.02669 0.00676 3.00806 D12 -0.00616 -0.00104 -0.00496 0.02095 0.01571 0.00955 D13 -2.48620 0.00132 -0.08568 -0.05611 -0.14304 -2.62923 D14 0.15248 -0.00499 -0.05171 -0.03038 -0.08136 0.07113 D15 2.00390 0.00044 -0.06644 -0.01250 -0.07797 1.92593 D16 0.79058 0.00033 -0.06612 -0.06817 -0.13479 0.65579 D17 -2.85393 -0.00598 -0.03215 -0.04244 -0.07311 -2.92704 D18 -1.00251 -0.00055 -0.04688 -0.02456 -0.06972 -1.07223 D19 0.08400 -0.00088 0.01131 -0.01378 -0.00196 0.08204 D20 -3.11513 -0.00021 0.00556 0.00125 0.00715 -3.10798 D21 3.09310 -0.00043 -0.00502 -0.00826 -0.01391 3.07918 D22 -0.10604 0.00024 -0.01077 0.00678 -0.00480 -0.11084 D23 0.63564 0.00199 0.06952 -0.05096 0.01685 0.65249 D24 -0.86623 0.00901 0.08623 -0.05346 0.03383 -0.83240 D25 2.38065 0.00322 0.08014 0.16046 0.23807 2.61873 D26 -2.37453 0.00242 0.08448 -0.05682 0.02624 -2.34829 D27 2.40678 0.00943 0.10119 -0.05933 0.04323 2.45001 D28 -0.62952 0.00364 0.09510 0.15459 0.24747 -0.38205 D29 -0.09364 0.00059 -0.01145 0.00930 -0.00254 -0.09618 D30 3.08042 0.00016 -0.00663 0.00872 0.00192 3.08235 D31 3.10832 -0.00018 -0.00516 -0.00529 -0.01078 3.09753 D32 -0.00080 -0.00061 -0.00035 -0.00587 -0.00632 -0.00712 D33 0.03069 0.00004 0.00200 -0.00722 -0.00534 0.02535 D34 -3.09141 -0.00045 0.00558 -0.00502 0.00068 -3.09073 D35 3.14117 0.00044 -0.00254 -0.00647 -0.00926 3.13191 D36 0.01907 -0.00005 0.00104 -0.00426 -0.00324 0.01582 D37 0.04392 -0.00034 -0.08269 0.05310 -0.02801 0.01591 D38 2.06725 0.00746 -0.08765 0.12583 0.03676 2.10401 D39 -2.09266 -0.00603 -0.08798 0.01193 -0.07788 -2.17054 D40 -0.81534 0.00951 0.02549 -0.01582 0.01105 -0.80429 D41 1.04189 0.01163 0.02669 0.05353 0.08128 1.12318 D42 1.38998 0.00992 0.02547 0.05734 0.08273 1.47271 D43 -0.70040 0.00170 0.01958 -0.01302 0.00643 -0.69397 D44 -0.71332 0.00551 0.02401 -0.02825 -0.00378 -0.71710 D45 -2.80371 -0.00271 0.01813 -0.09861 -0.08008 -2.88378 D46 -2.73032 0.00452 0.02494 0.03774 0.06233 -2.66800 D47 1.46248 -0.00370 0.01906 -0.03261 -0.01397 1.44851 Item Value Threshold Converged? Maximum Force 0.085478 0.000450 NO RMS Force 0.012644 0.000300 NO Maximum Displacement 0.374633 0.001800 NO RMS Displacement 0.081949 0.001200 NO Predicted change in Energy=-2.105476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684770 -1.500557 0.080100 2 6 0 -0.538197 -0.662959 0.585183 3 6 0 -0.686203 0.786206 0.375103 4 6 0 -1.848792 1.328842 -0.266399 5 6 0 -2.892296 0.521320 -0.613458 6 6 0 -2.803871 -0.919155 -0.451451 7 1 0 -1.594700 -2.588751 0.176771 8 1 0 -1.855250 2.409172 -0.407255 9 1 0 -3.806987 0.912023 -1.050894 10 1 0 -3.656674 -1.502001 -0.795343 11 8 0 2.406160 0.783074 0.125921 12 6 0 0.701722 -1.253726 1.085023 13 1 0 1.347948 -0.793482 1.853346 14 1 0 0.847184 -2.344405 1.038426 15 6 0 0.467627 1.669260 0.670682 16 1 0 1.046060 1.605896 1.589267 17 1 0 0.579818 2.599887 0.093645 18 8 0 1.408405 -0.833750 -1.764440 19 16 0 2.134421 -0.675404 -0.519965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507086 0.000000 3 C 2.512658 1.471774 0.000000 4 C 2.855253 2.531822 1.434430 0.000000 5 C 2.455022 2.895003 2.431926 1.364347 0.000000 6 C 1.368563 2.504701 2.841825 2.449472 1.452252 7 H 1.096186 2.234205 3.500720 3.950759 3.461324 8 H 3.943674 3.486768 2.147736 1.089493 2.163786 9 H 3.406391 3.980239 3.433451 2.150279 1.086581 10 H 2.157501 3.512085 3.928045 3.400279 2.170527 11 O 4.685379 3.312275 3.102388 4.307713 5.356195 12 C 2.601180 1.461590 2.567420 3.873128 4.353458 13 H 3.583536 2.276580 2.969577 4.383688 5.078730 14 H 2.835711 2.225302 3.548521 4.739578 4.992476 15 C 3.876769 2.541305 1.482725 2.521864 3.775693 16 H 4.402848 2.943766 2.268661 3.449699 4.641007 17 H 4.684248 3.483924 2.229678 2.764657 4.108041 18 O 3.662607 3.056003 3.404304 4.186916 4.653708 19 S 3.953122 2.892126 3.300511 4.466238 5.168053 6 7 8 9 10 6 C 0.000000 7 H 2.155066 0.000000 8 H 3.461156 5.038671 0.000000 9 H 2.172277 4.319351 2.542637 0.000000 10 H 1.088689 2.525424 4.323543 2.432162 0.000000 11 O 5.511385 5.232463 4.592176 6.324928 6.544330 12 C 3.842119 2.807271 4.709758 5.438848 4.753213 13 H 4.750314 3.833154 5.062389 6.157655 5.706469 14 H 4.193003 2.600952 5.655938 6.052345 4.935290 15 C 4.319927 4.756868 2.665553 4.670070 5.405181 16 H 5.036108 5.154010 3.612333 5.568121 6.120547 17 H 4.912243 5.626491 2.493356 4.837655 5.963526 18 O 4.412992 3.983336 4.796868 5.545916 5.200071 19 S 4.944779 4.248844 5.044283 6.172693 5.856268 11 12 13 14 15 11 O 0.000000 12 C 2.823745 0.000000 13 H 2.566971 1.104424 0.000000 14 H 3.611675 1.101322 1.822147 0.000000 15 C 2.200000 2.961473 2.870323 4.048308 0.000000 16 H 2.160623 2.924084 2.432672 3.993477 1.087382 17 H 2.576311 3.980958 3.898913 5.040845 1.100739 18 O 2.680130 2.965673 3.618515 3.233126 3.616620 19 S 1.618076 2.227794 2.503015 2.621283 3.113405 16 17 18 19 16 H 0.000000 17 H 1.855340 0.000000 18 O 4.162994 3.991103 0.000000 19 S 3.292069 3.677070 1.449445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635958 -1.399840 -0.449093 2 6 0 0.531301 -0.432579 -0.788869 3 6 0 0.750773 0.948754 -0.330753 4 6 0 1.939573 1.314270 0.383909 5 6 0 2.942544 0.409163 0.574368 6 6 0 2.783077 -0.974895 0.164505 7 1 0 1.492284 -2.448784 -0.733167 8 1 0 1.999412 2.351794 0.710952 9 1 0 3.875979 0.672866 1.064080 10 1 0 3.606636 -1.649295 0.392935 11 8 0 -2.337639 1.051290 -0.055052 12 6 0 -0.736906 -0.866447 -1.371669 13 1 0 -1.360774 -0.248439 -2.041450 14 1 0 -0.935824 -1.940190 -1.514559 15 6 0 -0.358598 1.924469 -0.456247 16 1 0 -0.940748 2.050519 -1.365978 17 1 0 -0.424019 2.744296 0.275347 18 8 0 -1.418025 -0.917109 1.514285 19 16 0 -2.137123 -0.508974 0.323817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7611953 0.7335865 0.6393384 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0455406845 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= 0.999213 -0.039209 -0.000789 -0.005886 Ang= -4.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.417527756871E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 1.0012 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 0.025879280 0.021258752 0.013848234 2 6 0.007029206 -0.004693578 0.000932083 3 6 0.073970518 -0.001027282 0.018112395 4 6 0.000951897 -0.006003771 0.001451599 5 6 0.003171980 -0.007928059 0.000149923 6 6 0.013332371 0.009547141 0.003688886 7 1 0.001047035 0.006683450 0.000175983 8 1 -0.003838060 -0.000089842 -0.002247802 9 1 0.000239501 0.001617562 0.000221574 10 1 0.001102811 -0.001998506 0.000899836 11 8 -0.047029714 -0.055338632 -0.031150632 12 6 -0.021867285 0.018497910 -0.038014440 13 1 -0.014386414 -0.001356514 -0.006376615 14 1 -0.008317706 0.010197644 0.004480922 15 6 -0.034366681 -0.035095137 -0.011950871 16 1 -0.000803742 -0.005173293 -0.005423801 17 1 -0.000365632 -0.009019668 0.005125642 18 8 0.004816195 0.003614883 0.006670193 19 16 -0.000565562 0.056306937 0.039406893 ------------------------------------------------------------------- Cartesian Forces: Max 0.073970518 RMS 0.020576187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075526944 RMS 0.015142484 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 1.17D-02 DEPred=-2.11D-02 R=-5.56D-01 Trust test=-5.56D-01 RLast= 6.69D-01 DXMaxT set to 1.01D+00 ITU= -1 1 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67396. Iteration 1 RMS(Cart)= 0.05408950 RMS(Int)= 0.00263975 Iteration 2 RMS(Cart)= 0.00299071 RMS(Int)= 0.00025062 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00025052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025052 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84798 -0.04817 -0.02381 0.00000 -0.02380 2.82418 R2 2.58621 -0.01479 0.00166 0.00000 0.00166 2.58787 R3 2.07149 -0.00653 0.00039 0.00000 0.00039 2.07188 R4 2.78125 -0.03874 -0.01624 0.00000 -0.01617 2.76508 R5 2.76200 -0.06621 0.00489 0.00000 0.00493 2.76693 R6 2.71068 -0.00113 0.02202 0.00000 0.02202 2.73270 R7 2.80194 -0.07548 -0.20906 0.00000 -0.20904 2.59290 R8 2.57824 -0.00878 -0.00760 0.00000 -0.00762 2.57063 R9 2.05884 0.00022 0.00043 0.00000 0.00043 2.05927 R10 2.74436 -0.01385 -0.00960 0.00000 -0.00962 2.73474 R11 2.05334 0.00029 -0.00056 0.00000 -0.00056 2.05278 R12 2.05732 -0.00008 0.00033 0.00000 0.00033 2.05765 R13 4.15740 -0.03037 0.00000 0.00000 0.00000 4.15740 R14 3.05772 -0.07553 -0.13803 0.00000 -0.13806 2.91966 R15 2.08706 -0.01342 -0.02158 0.00000 -0.02158 2.06548 R16 2.08120 -0.01139 -0.01796 0.00000 -0.01796 2.06323 R17 4.20992 -0.02107 0.00000 0.00000 0.00000 4.20992 R18 2.05485 -0.00471 -0.01170 0.00000 -0.01170 2.04316 R19 2.08009 -0.01035 -0.02819 0.00000 -0.02819 2.05191 R20 2.73905 -0.00853 0.00284 0.00000 0.00284 2.74189 A1 2.11317 0.00269 0.00435 0.00000 0.00438 2.11755 A2 2.04840 -0.00316 0.00124 0.00000 0.00123 2.04963 A3 2.12136 0.00047 -0.00553 0.00000 -0.00554 2.11582 A4 2.00743 0.01143 0.00282 0.00000 0.00279 2.01022 A5 2.13575 -0.01271 -0.02353 0.00000 -0.02362 2.11213 A6 2.13189 0.00143 0.02131 0.00000 0.02144 2.15333 A7 2.11510 -0.00383 -0.00458 0.00000 -0.00457 2.11053 A8 2.07111 0.00675 0.01573 0.00000 0.01585 2.08696 A9 2.08813 -0.00276 -0.01033 0.00000 -0.01046 2.07767 A10 2.10569 -0.00288 0.00164 0.00000 0.00167 2.10736 A11 2.02387 0.00602 0.01396 0.00000 0.01395 2.03783 A12 2.15253 -0.00310 -0.01588 0.00000 -0.01589 2.13664 A13 2.10846 -0.00679 -0.00727 0.00000 -0.00727 2.10119 A14 2.13345 0.00174 -0.00250 0.00000 -0.00250 2.13095 A15 2.04072 0.00506 0.00985 0.00000 0.00985 2.05057 A16 2.11122 -0.00047 0.00365 0.00000 0.00366 2.11488 A17 2.13624 -0.00227 -0.00824 0.00000 -0.00824 2.12800 A18 2.03542 0.00276 0.00468 0.00000 0.00468 2.04010 A19 1.89014 0.00780 0.01388 0.00000 0.01377 1.90390 A20 2.17226 -0.00551 -0.06957 0.00000 -0.06954 2.10272 A21 2.09193 -0.00121 0.01614 0.00000 0.01626 2.10820 A22 1.76630 -0.00101 -0.00994 0.00000 -0.00964 1.75666 A23 1.94427 0.00371 0.03327 0.00000 0.03366 1.97793 A24 1.58751 0.00415 0.05936 0.00000 0.05904 1.64655 A25 1.71294 0.00485 -0.00130 0.00000 -0.00154 1.71140 A26 1.97843 -0.00855 0.01204 0.00000 0.01175 1.99018 A27 2.15035 -0.00237 -0.04464 0.00000 -0.04378 2.10657 A28 2.06955 0.00259 0.03208 0.00000 0.03341 2.10296 A29 1.28385 0.00452 0.01797 0.00000 0.01769 1.30154 A30 1.69203 -0.00061 -0.13539 0.00000 -0.13584 1.55620 A31 2.02406 0.00130 0.03582 0.00000 0.03711 2.06116 A32 1.62524 -0.00531 0.00761 0.00000 0.00787 1.63311 A33 2.12388 -0.00184 -0.04361 0.00000 -0.04352 2.08036 A34 1.84219 0.00037 -0.03469 0.00000 -0.03438 1.80781 D1 -0.06946 0.00049 0.01277 0.00000 0.01276 -0.05670 D2 -3.07710 -0.00101 0.00601 0.00000 0.00587 -3.07123 D3 3.09562 0.00028 0.00944 0.00000 0.00947 3.10509 D4 0.08798 -0.00122 0.00268 0.00000 0.00258 0.09056 D5 0.05950 -0.00108 -0.01078 0.00000 -0.01081 0.04869 D6 -3.10910 -0.00016 -0.00633 0.00000 -0.00631 -3.11541 D7 -3.10656 -0.00092 -0.00724 0.00000 -0.00729 -3.11386 D8 0.00802 0.00000 -0.00279 0.00000 -0.00280 0.00522 D9 0.00010 0.00056 -0.00772 0.00000 -0.00768 -0.00758 D10 -2.99842 -0.00049 -0.01375 0.00000 -0.01369 -3.01211 D11 3.00806 0.00085 -0.00456 0.00000 -0.00447 3.00359 D12 0.00955 -0.00020 -0.01059 0.00000 -0.01049 -0.00094 D13 -2.62923 0.00368 0.09640 0.00000 0.09663 -2.53260 D14 0.07113 -0.00385 0.05483 0.00000 0.05474 0.12586 D15 1.92593 0.00092 0.05255 0.00000 0.05249 1.97842 D16 0.65579 0.00143 0.09084 0.00000 0.09097 0.74676 D17 -2.92704 -0.00610 0.04927 0.00000 0.04907 -2.87797 D18 -1.07223 -0.00133 0.04699 0.00000 0.04682 -1.02541 D19 0.08204 -0.00140 0.00132 0.00000 0.00126 0.08330 D20 -3.10798 -0.00053 -0.00482 0.00000 -0.00482 -3.11281 D21 3.07918 0.00043 0.00938 0.00000 0.00937 3.08855 D22 -0.11084 0.00130 0.00324 0.00000 0.00328 -0.10756 D23 0.65249 0.00605 -0.01135 0.00000 -0.01114 0.64135 D24 -0.83240 0.00657 -0.02280 0.00000 -0.02296 -0.85536 D25 2.61873 0.00045 -0.16045 0.00000 -0.16012 2.45860 D26 -2.34829 0.00512 -0.01769 0.00000 -0.01748 -2.36578 D27 2.45001 0.00564 -0.02914 0.00000 -0.02930 2.42071 D28 -0.38205 -0.00048 -0.16678 0.00000 -0.16647 -0.54852 D29 -0.09618 0.00159 0.00171 0.00000 0.00174 -0.09444 D30 3.08235 0.00083 -0.00130 0.00000 -0.00127 3.08107 D31 3.09753 0.00039 0.00727 0.00000 0.00729 3.10483 D32 -0.00712 -0.00036 0.00426 0.00000 0.00428 -0.00285 D33 0.02535 0.00017 0.00360 0.00000 0.00363 0.02898 D34 -3.09073 -0.00063 -0.00046 0.00000 -0.00046 -3.09119 D35 3.13191 0.00083 0.00624 0.00000 0.00628 3.13818 D36 0.01582 0.00003 0.00219 0.00000 0.00219 0.01801 D37 0.01591 -0.00016 0.01888 0.00000 0.01844 0.03434 D38 2.10401 -0.00046 -0.02477 0.00000 -0.02446 2.07954 D39 -2.17054 0.00105 0.05249 0.00000 0.05280 -2.11774 D40 -0.80429 0.00676 -0.00745 0.00000 -0.00763 -0.81192 D41 1.12318 0.00307 -0.05478 0.00000 -0.05504 1.06814 D42 1.47271 -0.00370 -0.05576 0.00000 -0.05587 1.41684 D43 -0.69397 0.00016 -0.00433 0.00000 -0.00435 -0.69832 D44 -0.71710 0.00110 0.00255 0.00000 0.00237 -0.71473 D45 -2.88378 0.00495 0.05397 0.00000 0.05389 -2.82989 D46 -2.66800 -0.00369 -0.04201 0.00000 -0.04197 -2.70997 D47 1.44851 0.00016 0.00942 0.00000 0.00955 1.45805 Item Value Threshold Converged? Maximum Force 0.075944 0.000450 NO RMS Force 0.014827 0.000300 NO Maximum Displacement 0.247253 0.001800 NO RMS Displacement 0.055185 0.001200 NO Predicted change in Energy=-1.408794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659591 -1.476121 0.100679 2 6 0 -0.513607 -0.647197 0.583500 3 6 0 -0.656028 0.793943 0.374117 4 6 0 -1.832048 1.339127 -0.266906 5 6 0 -2.876378 0.535062 -0.603531 6 6 0 -2.781267 -0.898761 -0.432108 7 1 0 -1.576239 -2.564142 0.207165 8 1 0 -1.855070 2.418722 -0.413303 9 1 0 -3.792225 0.928790 -1.035054 10 1 0 -3.631606 -1.491972 -0.764741 11 8 0 2.363832 0.771240 0.127190 12 6 0 0.717323 -1.272593 1.070909 13 1 0 1.281287 -0.821192 1.891176 14 1 0 0.869289 -2.350233 0.983378 15 6 0 0.402544 1.624979 0.641467 16 1 0 0.938845 1.552058 1.577437 17 1 0 0.617758 2.469046 -0.006796 18 8 0 1.396820 -0.743766 -1.729959 19 16 0 2.157966 -0.625499 -0.500359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494493 0.000000 3 C 2.497017 1.463218 0.000000 4 C 2.844377 2.531197 1.446084 0.000000 5 C 2.453842 2.896458 2.439830 1.360317 0.000000 6 C 1.369439 2.497404 2.834058 2.436483 1.447163 7 H 1.096393 2.223847 3.485885 3.940265 3.457261 8 H 3.933471 3.491848 2.167405 1.089720 2.151147 9 H 3.409049 3.981556 3.440883 2.144929 1.086282 10 H 2.153613 3.500474 3.921284 3.391367 2.169153 11 O 4.608607 3.240344 3.030023 4.252436 5.296181 12 C 2.575361 1.464198 2.577243 3.887174 4.357299 13 H 3.504792 2.227540 2.943351 4.360866 5.034796 14 H 2.817528 2.229941 3.547342 4.740444 4.987307 15 C 3.763199 2.450607 1.372105 2.429044 3.672774 16 H 4.254709 2.816780 2.136899 3.335384 4.510746 17 H 4.556557 3.367404 2.138597 2.710337 4.037992 18 O 3.637200 3.001857 3.317509 4.111515 4.600485 19 S 3.957088 2.883145 3.270793 4.453591 5.167414 6 7 8 9 10 6 C 0.000000 7 H 2.152732 0.000000 8 H 3.444400 5.029082 0.000000 9 H 2.173827 4.319060 2.521713 0.000000 10 H 1.088862 2.513699 4.309654 2.441098 0.000000 11 O 5.438176 5.162880 4.561300 6.266790 6.470158 12 C 3.826087 2.770303 4.737710 5.442168 4.725560 13 H 4.680599 3.746895 5.064030 6.112755 5.624976 14 H 4.175755 2.574660 5.667079 6.046137 4.904140 15 C 4.202199 4.653272 2.615223 4.570720 5.288400 16 H 4.887128 5.014619 3.538377 5.440275 5.970003 17 H 4.803789 5.494760 2.506524 4.783059 5.858434 18 O 4.377767 3.988144 4.723315 5.496046 5.174603 19 S 4.947257 4.266523 5.037789 6.173045 5.860019 11 12 13 14 15 11 O 0.000000 12 C 2.789059 0.000000 13 H 2.611396 1.093003 0.000000 14 H 3.565153 1.091817 1.825324 0.000000 15 C 2.200000 2.946087 2.884045 4.017097 0.000000 16 H 2.177952 2.878245 2.418267 3.947863 1.081192 17 H 2.439112 3.895026 3.855935 4.926375 1.085823 18 O 2.584446 2.930227 3.623804 3.197065 3.496169 19 S 1.545018 2.227794 2.554663 2.614741 3.074074 16 17 18 19 16 H 0.000000 17 H 1.858429 0.000000 18 O 4.052088 3.728055 0.000000 19 S 3.247345 3.491713 1.450947 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612599 -1.412253 -0.395637 2 6 0 0.510902 -0.470287 -0.759606 3 6 0 0.727537 0.922468 -0.366783 4 6 0 1.930170 1.319249 0.331356 5 6 0 2.931623 0.426013 0.554254 6 6 0 2.762615 -0.966828 0.199698 7 1 0 1.473190 -2.471657 -0.641211 8 1 0 2.008898 2.368234 0.615825 9 1 0 3.866598 0.713225 1.026842 10 1 0 3.581219 -1.640817 0.447181 11 8 0 -2.289454 1.022597 -0.104520 12 6 0 -0.750698 -0.963560 -1.315413 13 1 0 -1.290658 -0.381584 -2.066680 14 1 0 -0.958083 -2.034268 -1.366798 15 6 0 -0.286742 1.834182 -0.517408 16 1 0 -0.826149 1.910484 -1.451321 17 1 0 -0.458061 2.597204 0.235891 18 8 0 -1.401823 -0.767392 1.534813 19 16 0 -2.155924 -0.452272 0.335947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8273690 0.7424457 0.6523495 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7374802349 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.013315 -0.000260 -0.001830 Ang= -1.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 0.025898 0.000523 0.004058 Ang= 3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.251328500314E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017186810 0.016954295 0.006949555 2 6 0.012020309 -0.026350090 0.008229717 3 6 0.006334977 -0.031343774 -0.001186561 4 6 -0.004328076 -0.007261101 -0.003444779 5 6 0.003079717 -0.003238974 -0.000291317 6 6 0.013672218 0.001189969 0.004699795 7 1 0.000905211 0.006095634 0.000076291 8 1 -0.001704851 -0.000112194 -0.001278121 9 1 -0.000486284 0.001148071 0.000115464 10 1 0.000530318 -0.001790520 0.000867961 11 8 -0.026088261 -0.034343532 -0.019311605 12 6 -0.035772801 0.027410073 -0.032746606 13 1 -0.005100039 -0.000941230 -0.005704028 14 1 -0.007992718 0.006570181 0.004495762 15 6 0.020923316 0.006199095 0.006009255 16 1 0.009220772 -0.000863464 -0.001047777 17 1 -0.000798568 0.005447708 0.005674496 18 8 0.006228023 -0.000869036 0.003774007 19 16 -0.007830074 0.036098891 0.024118491 ------------------------------------------------------------------- Cartesian Forces: Max 0.036098891 RMS 0.013960153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065690063 RMS 0.010274385 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00756 0.01479 0.01626 0.01661 Eigenvalues --- 0.02066 0.02077 0.02114 0.02128 0.02133 Eigenvalues --- 0.02168 0.03854 0.05021 0.05512 0.06688 Eigenvalues --- 0.07641 0.09443 0.09693 0.10738 0.12790 Eigenvalues --- 0.14231 0.15964 0.15973 0.16001 0.16214 Eigenvalues --- 0.18264 0.20598 0.21948 0.22868 0.23333 Eigenvalues --- 0.24351 0.28241 0.32374 0.32443 0.32680 Eigenvalues --- 0.32854 0.34833 0.34947 0.35009 0.35039 Eigenvalues --- 0.38030 0.41654 0.44423 0.45243 0.45553 Eigenvalues --- 0.48507 0.65351 0.90045 1.226891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29962471D-02 EMin= 5.62869722D-03 Quartic linear search produced a step of -0.00365. Iteration 1 RMS(Cart)= 0.06611195 RMS(Int)= 0.00267584 Iteration 2 RMS(Cart)= 0.00302690 RMS(Int)= 0.00051883 Iteration 3 RMS(Cart)= 0.00000941 RMS(Int)= 0.00051876 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051876 Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82418 -0.03680 -0.00004 -0.01412 -0.01428 2.80990 R2 2.58787 -0.01611 0.00000 -0.01775 -0.01760 2.57026 R3 2.07188 -0.00597 0.00000 -0.00774 -0.00774 2.06414 R4 2.76508 -0.01975 -0.00003 0.00388 0.00333 2.76841 R5 2.76693 -0.06569 0.00001 -0.07132 -0.07130 2.69564 R6 2.73270 0.00318 0.00004 -0.00159 -0.00169 2.73102 R7 2.59290 0.01625 -0.00037 -0.01783 -0.01848 2.57442 R8 2.57063 -0.00547 -0.00001 -0.00605 -0.00593 2.56470 R9 2.05927 0.00010 0.00000 -0.00007 -0.00006 2.05921 R10 2.73474 -0.00664 -0.00002 0.00059 0.00083 2.73558 R11 2.05278 0.00078 0.00000 0.00023 0.00023 2.05300 R12 2.05765 0.00030 0.00000 -0.00090 -0.00090 2.05675 R13 4.15740 -0.02136 0.00000 0.00000 0.00000 4.15740 R14 2.91966 -0.04267 -0.00024 -0.03614 -0.03615 2.88351 R15 2.06548 -0.00730 -0.00004 -0.00277 -0.00281 2.06267 R16 2.06323 -0.00796 -0.00003 -0.00501 -0.00504 2.05820 R17 4.20992 -0.01198 0.00000 0.00000 0.00000 4.20992 R18 2.04316 0.00372 -0.00002 -0.00319 -0.00321 2.03995 R19 2.05191 0.00069 -0.00005 0.00048 0.00043 2.05233 R20 2.74189 -0.00639 0.00001 -0.00781 -0.00780 2.73409 A1 2.11755 0.00304 0.00001 -0.00133 -0.00164 2.11591 A2 2.04963 -0.00309 0.00000 -0.00643 -0.00628 2.04335 A3 2.11582 0.00005 -0.00001 0.00791 0.00805 2.12387 A4 2.01022 0.01103 0.00001 0.00276 0.00296 2.01318 A5 2.11213 -0.01115 -0.00004 0.00611 0.00738 2.11951 A6 2.15333 0.00020 0.00004 -0.00938 -0.01088 2.14246 A7 2.11053 -0.00827 -0.00001 -0.00121 -0.00090 2.10963 A8 2.08696 0.00366 0.00003 -0.01769 -0.01955 2.06741 A9 2.07767 0.00471 -0.00002 0.01795 0.01945 2.09712 A10 2.10736 -0.00138 0.00000 -0.00500 -0.00536 2.10201 A11 2.03783 0.00285 0.00002 0.00349 0.00366 2.04149 A12 2.13664 -0.00143 -0.00003 0.00215 0.00227 2.13891 A13 2.10119 -0.00400 -0.00001 0.00079 0.00083 2.10202 A14 2.13095 0.00109 0.00000 0.00270 0.00267 2.13362 A15 2.05057 0.00293 0.00002 -0.00351 -0.00353 2.04705 A16 2.11488 -0.00033 0.00001 0.00474 0.00481 2.11969 A17 2.12800 -0.00187 -0.00001 -0.00135 -0.00139 2.12661 A18 2.04010 0.00222 0.00001 -0.00341 -0.00344 2.03666 A19 1.90390 0.00706 0.00002 0.00753 0.00584 1.90974 A20 2.10272 0.00022 -0.00012 0.01868 0.01802 2.12074 A21 2.10820 -0.00548 0.00003 -0.00237 -0.00175 2.10645 A22 1.75666 0.00550 -0.00002 -0.03122 -0.03227 1.72439 A23 1.97793 0.00233 0.00006 -0.00993 -0.00987 1.96806 A24 1.64655 -0.00186 0.00011 -0.01631 -0.01568 1.63088 A25 1.71140 0.00275 0.00000 0.03518 0.03583 1.74723 A26 1.99018 -0.01613 0.00002 -0.03154 -0.03315 1.95703 A27 2.10657 0.00221 -0.00008 0.01799 0.01740 2.12398 A28 2.10296 0.00359 0.00005 -0.00797 -0.00733 2.09564 A29 1.30154 0.00297 0.00003 -0.01401 -0.01337 1.28817 A30 1.55620 0.00638 -0.00024 0.05859 0.05952 1.61572 A31 2.06116 -0.00491 0.00006 -0.01297 -0.01302 2.04814 A32 1.63311 0.00162 0.00001 0.00304 0.00245 1.63556 A33 2.08036 0.00320 -0.00008 0.00061 0.00027 2.08064 A34 1.80781 -0.00142 -0.00006 0.02109 0.02061 1.82842 D1 -0.05670 0.00007 0.00002 0.00285 0.00280 -0.05389 D2 -3.07123 -0.00070 0.00001 0.00781 0.00810 -3.06313 D3 3.10509 0.00013 0.00002 -0.00585 -0.00590 3.09919 D4 0.09056 -0.00065 0.00001 -0.00089 -0.00060 0.08996 D5 0.04869 -0.00054 -0.00002 -0.00467 -0.00460 0.04409 D6 -3.11541 0.00017 -0.00001 -0.00575 -0.00576 -3.12117 D7 -3.11386 -0.00063 -0.00001 0.00419 0.00433 -3.10953 D8 0.00522 0.00007 0.00000 0.00311 0.00317 0.00840 D9 -0.00758 0.00061 -0.00001 0.00376 0.00371 -0.00387 D10 -3.01211 -0.00061 -0.00002 0.01050 0.01040 -3.00171 D11 3.00359 0.00051 -0.00001 -0.00004 -0.00016 3.00343 D12 -0.00094 -0.00071 -0.00002 0.00671 0.00653 0.00559 D13 -2.53260 0.00191 0.00017 -0.10444 -0.10465 -2.63725 D14 0.12586 -0.00448 0.00010 -0.09172 -0.09151 0.03435 D15 1.97842 0.00057 0.00009 -0.07071 -0.07022 1.90819 D16 0.74676 0.00037 0.00016 -0.10010 -0.10012 0.64664 D17 -2.87797 -0.00602 0.00009 -0.08738 -0.08698 -2.96495 D18 -1.02541 -0.00097 0.00008 -0.06637 -0.06570 -1.09111 D19 0.08330 -0.00116 0.00000 -0.00908 -0.00892 0.07438 D20 -3.11281 -0.00041 -0.00001 0.00401 0.00414 -3.10867 D21 3.08855 -0.00002 0.00002 -0.01853 -0.01876 3.06979 D22 -0.10756 0.00073 0.00001 -0.00545 -0.00570 -0.11326 D23 0.64135 0.00375 -0.00002 0.08631 0.08544 0.72678 D24 -0.85536 0.00827 -0.00004 0.11403 0.11424 -0.74112 D25 2.45860 0.00269 -0.00028 0.13553 0.13475 2.59335 D26 -2.36578 0.00357 -0.00003 0.09437 0.09365 -2.27212 D27 2.42071 0.00810 -0.00005 0.12210 0.12246 2.54316 D28 -0.54852 0.00251 -0.00030 0.14359 0.14296 -0.40556 D29 -0.09444 0.00098 0.00000 0.00725 0.00715 -0.08728 D30 3.08107 0.00041 0.00000 0.00809 0.00805 3.08913 D31 3.10483 0.00004 0.00001 -0.00661 -0.00668 3.09814 D32 -0.00285 -0.00052 0.00001 -0.00577 -0.00579 -0.00863 D33 0.02898 0.00008 0.00001 -0.00020 -0.00020 0.02878 D34 -3.09119 -0.00054 0.00000 0.00081 0.00088 -3.09031 D35 3.13818 0.00059 0.00001 -0.00088 -0.00094 3.13724 D36 0.01801 -0.00003 0.00000 0.00013 0.00014 0.01815 D37 0.03434 -0.00013 0.00003 -0.11247 -0.11240 -0.07806 D38 2.07954 0.00467 -0.00004 -0.09519 -0.09466 1.98488 D39 -2.11774 -0.00308 0.00009 -0.12548 -0.12520 -2.24294 D40 -0.81192 0.00836 -0.00001 0.05075 0.05191 -0.76001 D41 1.06814 0.00845 -0.00010 0.07744 0.07766 1.14580 D42 1.41684 0.00452 -0.00010 0.02677 0.02641 1.44325 D43 -0.69832 0.00095 -0.00001 0.02054 0.02059 -0.67773 D44 -0.71473 0.00364 0.00001 0.01826 0.01777 -0.69696 D45 -2.82989 0.00007 0.00010 0.01203 0.01195 -2.81794 D46 -2.70997 0.00122 -0.00007 0.02631 0.02586 -2.68411 D47 1.45805 -0.00236 0.00002 0.02007 0.02004 1.47810 Item Value Threshold Converged? Maximum Force 0.064779 0.000450 NO RMS Force 0.010074 0.000300 NO Maximum Displacement 0.248577 0.001800 NO RMS Displacement 0.066769 0.001200 NO Predicted change in Energy=-7.762020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629780 -1.472677 0.097108 2 6 0 -0.506766 -0.641164 0.605448 3 6 0 -0.652071 0.802064 0.400165 4 6 0 -1.818311 1.343561 -0.259566 5 6 0 -2.841492 0.530059 -0.624600 6 6 0 -2.734122 -0.903761 -0.456701 7 1 0 -1.532043 -2.555839 0.198698 8 1 0 -1.846178 2.422874 -0.406946 9 1 0 -3.751805 0.911589 -1.078508 10 1 0 -3.569915 -1.501887 -0.814867 11 8 0 2.314428 0.746006 0.011925 12 6 0 0.692960 -1.233401 1.100147 13 1 0 1.298020 -0.742969 1.864863 14 1 0 0.825852 -2.314331 1.086764 15 6 0 0.407179 1.608644 0.688873 16 1 0 1.004350 1.464613 1.576537 17 1 0 0.564377 2.523275 0.124745 18 8 0 1.279085 -0.795251 -1.756995 19 16 0 2.067839 -0.649913 -0.552825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486937 0.000000 3 C 2.494435 1.464979 0.000000 4 C 2.844987 2.531310 1.445191 0.000000 5 C 2.449502 2.887165 2.432631 1.357179 0.000000 6 C 1.360125 2.481578 2.824711 2.434754 1.447605 7 H 1.092297 2.209664 3.477132 3.936657 3.451846 8 H 3.933982 3.493893 2.168949 1.089685 2.149597 9 H 3.401439 3.972031 3.436106 2.143751 1.086402 10 H 2.143986 3.484396 3.911305 3.387189 2.166935 11 O 4.526211 3.199320 2.992322 4.184531 5.199548 12 C 2.541351 1.426470 2.538150 3.846561 4.310092 13 H 3.497062 2.203121 2.887096 4.310257 4.995356 14 H 2.778116 2.192493 3.516759 4.710029 4.946588 15 C 3.740845 2.429793 1.362327 2.433641 3.666390 16 H 4.213671 2.767812 2.136949 3.369471 4.528674 17 H 4.558807 3.375218 2.125599 2.686377 4.016761 18 O 3.515409 2.965492 3.306678 4.051008 4.474139 19 S 3.843402 2.823166 3.227125 4.377453 5.049654 6 7 8 9 10 6 C 0.000000 7 H 2.145670 0.000000 8 H 3.443460 5.025242 0.000000 9 H 2.172054 4.310644 2.523171 0.000000 10 H 1.088387 2.508197 4.305974 2.434636 0.000000 11 O 5.331904 5.072711 4.505327 6.165683 6.353117 12 C 3.778536 2.740820 4.699670 5.394763 4.680969 13 H 4.655500 3.751248 5.006960 6.074679 5.608360 14 H 4.128608 2.531138 5.640215 6.004158 4.857884 15 C 4.182378 4.619932 2.634655 4.572382 5.268198 16 H 4.870259 4.949319 3.602496 5.475044 5.953388 17 H 4.791947 5.495256 2.470537 4.761805 5.846124 18 O 4.219996 3.850564 4.684680 5.355698 4.989964 19 S 4.809626 4.142039 4.978235 6.048379 5.707783 11 12 13 14 15 11 O 0.000000 12 C 2.780546 0.000000 13 H 2.585248 1.091518 0.000000 14 H 3.568865 1.089151 1.815918 0.000000 15 C 2.200000 2.885834 2.776082 3.965266 0.000000 16 H 2.163494 2.757388 2.245616 3.814729 1.079493 17 H 2.496815 3.883369 3.772875 4.939259 1.086048 18 O 2.564466 2.949369 3.622285 3.255762 3.538531 19 S 1.525890 2.227794 2.538995 2.645954 3.066053 16 17 18 19 16 H 0.000000 17 H 1.849875 0.000000 18 O 4.036694 3.881284 0.000000 19 S 3.183773 3.576117 1.446817 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552367 -1.393247 -0.449102 2 6 0 0.482768 -0.424821 -0.808398 3 6 0 0.711448 0.953795 -0.368757 4 6 0 1.903987 1.309727 0.365915 5 6 0 2.875734 0.388512 0.587283 6 6 0 2.685279 -0.989230 0.185894 7 1 0 1.391761 -2.437228 -0.727350 8 1 0 1.994379 2.346478 0.689007 9 1 0 3.804481 0.635890 1.093743 10 1 0 3.482641 -1.686249 0.436825 11 8 0 -2.255219 1.008916 0.018325 12 6 0 -0.747042 -0.855935 -1.388505 13 1 0 -1.318262 -0.211519 -2.059212 14 1 0 -0.943213 -1.914596 -1.552826 15 6 0 -0.297111 1.857738 -0.515821 16 1 0 -0.897050 1.897267 -1.412379 17 1 0 -0.403311 2.674555 0.192016 18 8 0 -1.321395 -0.860858 1.504395 19 16 0 -2.093943 -0.473018 0.344210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8012772 0.7707979 0.6772215 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 340.6089510975 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= 0.999774 -0.020890 -0.003846 0.000096 Ang= -2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.140453116273E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016759633 0.011308288 0.007777721 2 6 0.002379760 -0.017789564 0.004916336 3 6 0.006655089 -0.027210927 -0.000560543 4 6 -0.006023944 -0.005175413 -0.004448429 5 6 0.001136977 -0.000847372 -0.001139836 6 6 0.006176365 0.001225322 0.001798162 7 1 0.000195819 0.003252681 0.000182966 8 1 -0.001565070 -0.000040783 -0.000867998 9 1 -0.000527572 0.001299639 0.000028794 10 1 -0.000299180 -0.002006158 0.000458959 11 8 -0.019955878 -0.030862199 -0.014013863 12 6 -0.025907164 0.014401494 -0.021542090 13 1 -0.003523625 -0.000785289 -0.003593965 14 1 -0.004747792 0.004276710 0.003036873 15 6 0.015161284 0.013856723 0.006176068 16 1 0.008825217 -0.000537102 -0.000992104 17 1 0.001526071 0.003852377 0.005211386 18 8 0.005223403 -0.002727052 0.001882277 19 16 -0.001489395 0.034508626 0.015689284 ------------------------------------------------------------------- Cartesian Forces: Max 0.034508626 RMS 0.010903511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042311766 RMS 0.007508399 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 13 DE= -1.11D-02 DEPred=-7.76D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 1.6971D+00 1.3281D+00 Trust test= 1.43D+00 RLast= 4.43D-01 DXMaxT set to 1.33D+00 ITU= 1 0 -1 1 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00886 0.01516 0.01620 0.01660 Eigenvalues --- 0.02068 0.02079 0.02112 0.02127 0.02132 Eigenvalues --- 0.02166 0.03690 0.04809 0.05514 0.06388 Eigenvalues --- 0.08049 0.09290 0.09424 0.10556 0.13102 Eigenvalues --- 0.14237 0.15907 0.15988 0.16001 0.16128 Eigenvalues --- 0.18352 0.20133 0.21864 0.22128 0.23183 Eigenvalues --- 0.24795 0.27661 0.32382 0.32451 0.32692 Eigenvalues --- 0.32877 0.34831 0.34928 0.35009 0.35136 Eigenvalues --- 0.38560 0.40301 0.42328 0.45194 0.46277 Eigenvalues --- 0.46968 0.53056 0.66133 0.900051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.49523261D-03 EMin= 5.41268337D-03 Quartic linear search produced a step of 1.51378. Iteration 1 RMS(Cart)= 0.08400971 RMS(Int)= 0.00639165 Iteration 2 RMS(Cart)= 0.00658961 RMS(Int)= 0.00210331 Iteration 3 RMS(Cart)= 0.00005744 RMS(Int)= 0.00210280 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00210280 Iteration 1 RMS(Cart)= 0.00008938 RMS(Int)= 0.00002832 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00002991 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00003034 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80990 -0.02628 -0.02161 -0.02772 -0.04966 2.76025 R2 2.57026 -0.00669 -0.02664 0.01328 -0.01287 2.55740 R3 2.06414 -0.00319 -0.01172 -0.00134 -0.01306 2.05108 R4 2.76841 -0.01159 0.00504 0.00663 0.01070 2.77911 R5 2.69564 -0.04231 -0.10793 -0.02449 -0.13139 2.56425 R6 2.73102 0.00732 -0.00256 0.01873 0.01570 2.74672 R7 2.57442 0.02050 -0.02797 0.04490 0.01575 2.59018 R8 2.56470 -0.00272 -0.00898 0.00623 -0.00237 2.56233 R9 2.05921 0.00012 -0.00010 0.00090 0.00080 2.06001 R10 2.73558 -0.00286 0.00126 -0.00601 -0.00389 2.73168 R11 2.05300 0.00089 0.00034 0.00329 0.00363 2.05663 R12 2.05675 0.00118 -0.00136 0.00686 0.00550 2.06225 R13 4.15740 -0.01350 0.00000 0.00000 0.00000 4.15740 R14 2.88351 -0.03470 -0.05472 -0.08108 -0.13524 2.74827 R15 2.06267 -0.00482 -0.00425 0.00056 -0.00369 2.05898 R16 2.05820 -0.00486 -0.00763 0.00062 -0.00701 2.05119 R17 4.20992 -0.00448 0.00000 0.00000 0.00000 4.20992 R18 2.03995 0.00414 -0.00486 0.00598 0.00112 2.04107 R19 2.05233 0.00076 0.00064 0.00152 0.00216 2.05450 R20 2.73409 -0.00414 -0.01181 -0.00639 -0.01820 2.71589 A1 2.11591 0.00237 -0.00249 0.01087 0.00742 2.12333 A2 2.04335 -0.00185 -0.00951 -0.00109 -0.01017 2.03318 A3 2.12387 -0.00052 0.01218 -0.00980 0.00281 2.12668 A4 2.01318 0.00948 0.00448 0.01466 0.01949 2.03267 A5 2.11951 -0.00784 0.01117 -0.02872 -0.01376 2.10575 A6 2.14246 -0.00160 -0.01646 0.01357 -0.00717 2.13529 A7 2.10963 -0.00834 -0.00136 -0.02875 -0.02884 2.08079 A8 2.06741 0.00449 -0.02960 0.05431 0.01808 2.08549 A9 2.09712 0.00392 0.02944 -0.02333 0.01138 2.10850 A10 2.10201 0.00052 -0.00811 0.01912 0.00975 2.11176 A11 2.04149 0.00158 0.00554 0.00376 0.00984 2.05132 A12 2.13891 -0.00209 0.00343 -0.02325 -0.01927 2.11964 A13 2.10202 -0.00307 0.00126 -0.00647 -0.00514 2.09688 A14 2.13362 0.00049 0.00404 -0.00530 -0.00135 2.13227 A15 2.04705 0.00260 -0.00534 0.01229 0.00686 2.05391 A16 2.11969 -0.00090 0.00729 -0.00861 -0.00110 2.11859 A17 2.12661 -0.00125 -0.00211 -0.00339 -0.00562 2.12098 A18 2.03666 0.00217 -0.00521 0.01217 0.00684 2.04350 A19 1.90974 0.00851 0.00884 0.05510 0.05764 1.96739 A20 2.12074 -0.00047 0.02727 0.00089 0.02642 2.14716 A21 2.10645 -0.00275 -0.00265 0.00598 0.00468 2.11113 A22 1.72439 0.00366 -0.04885 0.03326 -0.01931 1.70508 A23 1.96806 0.00140 -0.01494 -0.02055 -0.03472 1.93334 A24 1.63088 -0.00172 -0.02373 -0.02346 -0.04486 1.58601 A25 1.74723 0.00211 0.05424 0.01795 0.07402 1.82125 A26 1.95703 -0.01500 -0.05018 -0.05051 -0.10311 1.85393 A27 2.12398 0.00142 0.02634 0.02350 0.04529 2.16926 A28 2.09564 0.00478 -0.01109 0.00870 0.00227 2.09790 A29 1.28817 0.00261 -0.02023 -0.01939 -0.03523 1.25294 A30 1.61572 0.00516 0.09010 0.05079 0.14459 1.76031 A31 2.04814 -0.00509 -0.01971 -0.03000 -0.04955 1.99859 A32 1.63556 0.00180 0.00371 0.03390 0.03377 1.66934 A33 2.08064 0.00381 0.00042 0.03657 0.03353 2.11417 A34 1.82842 -0.00130 0.03120 0.03002 0.05665 1.88507 D1 -0.05389 0.00005 0.00424 0.00866 0.01271 -0.04119 D2 -3.06313 -0.00025 0.01226 0.01137 0.02449 -3.03864 D3 3.09919 0.00012 -0.00893 0.01139 0.00230 3.10149 D4 0.08996 -0.00018 -0.00091 0.01410 0.01408 0.10403 D5 0.04409 -0.00043 -0.00697 -0.00225 -0.00891 0.03518 D6 -3.12117 0.00015 -0.00872 0.00685 -0.00181 -3.12299 D7 -3.10953 -0.00051 0.00655 -0.00504 0.00198 -3.10755 D8 0.00840 0.00007 0.00480 0.00406 0.00907 0.01747 D9 -0.00387 0.00059 0.00561 -0.00602 -0.00058 -0.00446 D10 -3.00171 -0.00036 0.01574 -0.02193 -0.00658 -3.00829 D11 3.00343 0.00038 -0.00024 -0.01232 -0.01308 2.99035 D12 0.00559 -0.00057 0.00988 -0.02823 -0.01908 -0.01349 D13 -2.63725 0.00139 -0.15842 0.06226 -0.09743 -2.73468 D14 0.03435 -0.00285 -0.13852 0.02251 -0.11566 -0.08130 D15 1.90819 0.00121 -0.10630 0.06867 -0.03680 1.87139 D16 0.64664 0.00029 -0.15156 0.06543 -0.08693 0.55971 D17 -2.96495 -0.00396 -0.13167 0.02568 -0.10516 -3.07010 D18 -1.09111 0.00010 -0.09945 0.07184 -0.02630 -1.11741 D19 0.07438 -0.00097 -0.01351 -0.00278 -0.01585 0.05853 D20 -3.10867 -0.00049 0.00627 -0.01333 -0.00657 -3.11524 D21 3.06979 0.00002 -0.02840 0.01973 -0.00928 3.06050 D22 -0.11326 0.00050 -0.00863 0.00918 -0.00001 -0.11327 D23 0.72678 0.00233 0.12933 -0.02920 0.09668 0.82346 D24 -0.74112 0.00732 0.17293 0.01567 0.19061 -0.55050 D25 2.59335 0.00099 0.20398 0.00535 0.20845 2.80179 D26 -2.27212 0.00243 0.14177 -0.04447 0.09398 -2.17814 D27 2.54316 0.00742 0.18537 0.00040 0.18792 2.73108 D28 -0.40556 0.00109 0.21641 -0.00991 0.20575 -0.19981 D29 -0.08728 0.00078 0.01083 0.00969 0.02025 -0.06703 D30 3.08913 0.00024 0.01219 -0.00880 0.00330 3.09243 D31 3.09814 0.00018 -0.01012 0.02010 0.00986 3.10801 D32 -0.00863 -0.00037 -0.00876 0.00161 -0.00709 -0.01572 D33 0.02878 0.00001 -0.00031 -0.00802 -0.00833 0.02045 D34 -3.09031 -0.00051 0.00133 -0.01649 -0.01497 -3.10528 D35 3.13724 0.00049 -0.00143 0.00926 0.00772 -3.13822 D36 0.01815 -0.00002 0.00021 0.00079 0.00109 0.01924 D37 -0.07806 0.00029 -0.17015 0.02382 -0.14619 -0.22425 D38 1.98488 0.00430 -0.14330 0.04903 -0.08920 1.89569 D39 -2.24294 -0.00286 -0.18953 0.00415 -0.18224 -2.42518 D40 -0.76001 0.00683 0.07858 0.02305 0.10820 -0.65181 D41 1.14580 0.00742 0.11756 0.08881 0.20951 1.35531 D42 1.44325 0.00293 0.03997 -0.08066 -0.04112 1.40213 D43 -0.67773 -0.00143 0.03117 -0.13842 -0.10775 -0.78548 D44 -0.69696 0.00317 0.02690 -0.08202 -0.05653 -0.75349 D45 -2.81794 -0.00119 0.01809 -0.13979 -0.12316 -2.94110 D46 -2.68411 0.00181 0.03915 -0.05833 -0.01920 -2.70331 D47 1.47810 -0.00255 0.03034 -0.11610 -0.08582 1.39227 Item Value Threshold Converged? Maximum Force 0.041698 0.000450 NO RMS Force 0.007442 0.000300 NO Maximum Displacement 0.402417 0.001800 NO RMS Displacement 0.084656 0.001200 NO Predicted change in Energy=-1.389813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593056 -1.461002 0.108215 2 6 0 -0.504323 -0.637162 0.627324 3 6 0 -0.631567 0.815082 0.433475 4 6 0 -1.801101 1.339683 -0.251836 5 6 0 -2.802702 0.518151 -0.652353 6 6 0 -2.683299 -0.911584 -0.475718 7 1 0 -1.481490 -2.535182 0.216630 8 1 0 -1.855237 2.417930 -0.402796 9 1 0 -3.706828 0.895219 -1.126503 10 1 0 -3.503293 -1.528340 -0.847404 11 8 0 2.208224 0.711484 -0.139571 12 6 0 0.631257 -1.209622 1.100648 13 1 0 1.293313 -0.716094 1.811467 14 1 0 0.724358 -2.288638 1.173039 15 6 0 0.420876 1.633171 0.752549 16 1 0 1.128479 1.433747 1.543824 17 1 0 0.479061 2.636415 0.337695 18 8 0 1.276136 -0.920024 -1.816252 19 16 0 1.972800 -0.651745 -0.588169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460659 0.000000 3 C 2.492151 1.470640 0.000000 4 C 2.831388 2.522394 1.453502 0.000000 5 C 2.441056 2.873128 2.445612 1.355925 0.000000 6 C 1.353317 2.457630 2.831539 2.428292 1.445545 7 H 1.085387 2.173938 3.463187 3.916145 3.438543 8 H 3.921222 3.495669 2.183080 1.090108 2.137552 9 H 3.397696 3.959816 3.449230 2.143452 1.088321 10 H 2.136995 3.458734 3.921618 3.387878 2.171865 11 O 4.385296 3.124882 2.898883 4.059793 5.040803 12 C 2.448609 1.356941 2.477755 3.774193 4.224960 13 H 3.433232 2.154047 2.819313 4.249569 4.936710 14 H 2.681276 2.129516 3.466781 4.644667 4.863155 15 C 3.747665 2.454809 1.370662 2.456034 3.688966 16 H 4.224606 2.791896 2.171033 3.437394 4.595181 17 H 4.597299 3.430341 2.135397 2.688531 4.029541 18 O 3.496926 3.036628 3.422162 4.125901 4.478831 19 S 3.722255 2.759307 3.158808 4.280331 4.917133 6 7 8 9 10 6 C 0.000000 7 H 2.135360 0.000000 8 H 3.431715 5.005667 0.000000 9 H 2.176159 4.303927 2.504155 0.000000 10 H 1.091297 2.496715 4.299629 2.448052 0.000000 11 O 5.164721 4.927648 4.415083 5.999636 6.175700 12 C 3.682396 2.646186 4.647809 5.311265 4.581593 13 H 4.591609 3.681320 4.963712 6.019087 5.544075 14 H 4.028251 2.416872 5.593689 5.921170 4.746923 15 C 4.197657 4.613174 2.670460 4.594927 5.287164 16 H 4.910069 4.932118 3.696012 5.549852 5.995435 17 H 4.821873 5.532073 2.458660 4.764169 5.882923 18 O 4.180218 3.787591 4.790125 5.347971 4.914434 19 S 4.664699 4.015863 4.910309 5.911098 5.551866 11 12 13 14 15 11 O 0.000000 12 C 2.777699 0.000000 13 H 2.584877 1.089564 0.000000 14 H 3.595210 1.085443 1.790027 0.000000 15 C 2.200000 2.871742 2.720570 3.955946 0.000000 16 H 2.126342 2.725992 2.172699 3.762572 1.080087 17 H 2.631187 3.923934 3.751576 5.001412 1.087193 18 O 2.518306 3.001339 3.633486 3.333680 3.721427 19 S 1.454324 2.227794 2.494814 2.709221 3.070316 16 17 18 19 16 H 0.000000 17 H 1.822883 0.000000 18 O 4.105137 4.233565 0.000000 19 S 3.099605 3.728335 1.437185 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486027 -1.359969 -0.523480 2 6 0 0.470010 -0.365434 -0.858348 3 6 0 0.694898 0.997094 -0.352657 4 6 0 1.882793 1.273431 0.438046 5 6 0 2.814745 0.313211 0.657082 6 6 0 2.598875 -1.031704 0.173138 7 1 0 1.301497 -2.374068 -0.863507 8 1 0 2.009380 2.286518 0.820103 9 1 0 3.732309 0.511142 1.207848 10 1 0 3.364799 -1.772949 0.407331 11 8 0 -2.157296 0.981530 0.165291 12 6 0 -0.692163 -0.736713 -1.452312 13 1 0 -1.301641 -0.053727 -2.043257 14 1 0 -0.859428 -1.764672 -1.758106 15 6 0 -0.289829 1.940094 -0.493285 16 1 0 -0.991759 1.969216 -1.313672 17 1 0 -0.286476 2.831363 0.129304 18 8 0 -1.380444 -1.038126 1.453451 19 16 0 -2.028681 -0.460007 0.308432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7522614 0.8019508 0.7003500 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 342.2543804495 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= 0.999487 -0.031632 0.002702 0.004192 Ang= -3.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.173315059232E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888895 0.001057980 0.001167212 2 6 -0.024091927 0.015953648 -0.009795721 3 6 0.014527273 -0.005407838 0.001295912 4 6 -0.004323286 -0.002680028 -0.002341819 5 6 0.001254915 0.003256558 -0.000078626 6 6 -0.001744750 -0.002107009 -0.001183627 7 1 -0.001120845 -0.002284821 0.000042249 8 1 0.000282979 -0.000038533 0.000036183 9 1 0.000483307 0.000514330 -0.000059383 10 1 0.000237617 -0.000613353 0.000257398 11 8 -0.003228942 0.006734490 0.003371344 12 6 0.015778573 -0.011681049 0.013052958 13 1 -0.000042438 0.000783169 -0.000372044 14 1 0.000222446 -0.000929367 0.000026710 15 6 -0.009125592 0.005922030 0.004060253 16 1 0.004058942 -0.001750581 -0.001544661 17 1 0.002304877 -0.000308214 0.001969757 18 8 0.000939914 -0.005984575 -0.000722822 19 16 0.002698042 -0.000436835 -0.009181272 ------------------------------------------------------------------- Cartesian Forces: Max 0.024091927 RMS 0.006149824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022452938 RMS 0.003105234 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.23D-02 DEPred=-1.39D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 2.2335D+00 2.0737D+00 Trust test= 8.86D-01 RLast= 6.91D-01 DXMaxT set to 2.07D+00 ITU= 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00520 0.00893 0.01531 0.01619 0.01668 Eigenvalues --- 0.02066 0.02077 0.02110 0.02126 0.02130 Eigenvalues --- 0.02167 0.03827 0.04648 0.05457 0.06051 Eigenvalues --- 0.08245 0.08504 0.09585 0.10129 0.12910 Eigenvalues --- 0.14981 0.15811 0.15994 0.16016 0.16152 Eigenvalues --- 0.18151 0.20771 0.21306 0.22014 0.23281 Eigenvalues --- 0.24509 0.28644 0.32431 0.32483 0.32638 Eigenvalues --- 0.32885 0.34833 0.34945 0.35012 0.35137 Eigenvalues --- 0.37816 0.41827 0.44759 0.45541 0.46359 Eigenvalues --- 0.47218 0.57363 0.66149 0.900031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.77283023D-03 EMin= 5.20368040D-03 Quartic linear search produced a step of 0.01742. Iteration 1 RMS(Cart)= 0.06735371 RMS(Int)= 0.00403434 Iteration 2 RMS(Cart)= 0.00407700 RMS(Int)= 0.00102061 Iteration 3 RMS(Cart)= 0.00001477 RMS(Int)= 0.00102056 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102056 Iteration 1 RMS(Cart)= 0.00014425 RMS(Int)= 0.00004579 Iteration 2 RMS(Cart)= 0.00002023 RMS(Int)= 0.00004849 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00004927 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76025 0.00155 -0.00087 -0.00033 -0.00129 2.75896 R2 2.55740 0.00059 -0.00022 -0.00294 -0.00301 2.55439 R3 2.05108 0.00215 -0.00023 0.00294 0.00271 2.05379 R4 2.77911 -0.00373 0.00019 -0.00606 -0.00631 2.77280 R5 2.56425 0.02245 -0.00229 0.04511 0.04339 2.60764 R6 2.74672 0.00339 0.00027 0.00724 0.00736 2.75408 R7 2.59018 -0.00058 0.00027 -0.01515 -0.01561 2.57457 R8 2.56233 -0.00156 -0.00004 -0.00465 -0.00458 2.55774 R9 2.06001 -0.00006 0.00001 -0.00003 -0.00001 2.05999 R10 2.73168 0.00198 -0.00007 0.00526 0.00545 2.73714 R11 2.05663 -0.00020 0.00006 -0.00055 -0.00049 2.05614 R12 2.06225 0.00008 0.00010 -0.00043 -0.00034 2.06192 R13 4.15740 -0.00117 0.00000 0.00000 0.00000 4.15740 R14 2.74827 0.00761 -0.00236 0.01123 0.00905 2.75732 R15 2.05898 0.00009 -0.00006 0.00021 0.00015 2.05913 R16 2.05119 0.00094 -0.00012 0.00147 0.00135 2.05253 R17 4.20992 0.00598 0.00000 0.00000 0.00000 4.20992 R18 2.04107 0.00185 0.00002 0.00399 0.00401 2.04508 R19 2.05450 -0.00091 0.00004 -0.00310 -0.00307 2.05143 R20 2.71589 0.00128 -0.00032 -0.00140 -0.00172 2.71417 A1 2.12333 -0.00057 0.00013 -0.00360 -0.00381 2.11952 A2 2.03318 0.00160 -0.00018 0.00728 0.00723 2.04041 A3 2.12668 -0.00103 0.00005 -0.00367 -0.00349 2.12319 A4 2.03267 0.00364 0.00034 0.01197 0.01233 2.04500 A5 2.10575 0.00192 -0.00024 0.01387 0.01473 2.12047 A6 2.13529 -0.00550 -0.00012 -0.02476 -0.02610 2.10918 A7 2.08079 -0.00391 -0.00050 -0.01068 -0.01077 2.07002 A8 2.08549 0.00566 0.00032 -0.00097 -0.00320 2.08230 A9 2.10850 -0.00161 0.00020 0.01370 0.01584 2.12433 A10 2.11176 0.00244 0.00017 0.00424 0.00394 2.11570 A11 2.05132 -0.00148 0.00017 -0.00253 -0.00218 2.04915 A12 2.11964 -0.00097 -0.00034 -0.00126 -0.00142 2.11822 A13 2.09688 0.00023 -0.00009 0.00205 0.00192 2.09880 A14 2.13227 -0.00078 -0.00002 -0.00294 -0.00296 2.12932 A15 2.05391 0.00055 0.00012 0.00099 0.00112 2.05502 A16 2.11859 -0.00179 -0.00002 -0.00224 -0.00223 2.11636 A17 2.12098 0.00017 -0.00010 -0.00188 -0.00199 2.11899 A18 2.04350 0.00162 0.00012 0.00416 0.00426 2.04776 A19 1.96739 0.00490 0.00100 0.03704 0.03263 2.00002 A20 2.14716 -0.00269 0.00046 -0.00492 -0.00456 2.14260 A21 2.11113 0.00283 0.00008 0.01085 0.01122 2.12235 A22 1.70508 -0.00173 -0.00034 -0.01875 -0.02034 1.68473 A23 1.93334 0.00010 -0.00060 -0.00236 -0.00302 1.93032 A24 1.58601 0.00178 -0.00078 -0.00228 -0.00311 1.58290 A25 1.82125 -0.00082 0.00129 0.01367 0.01595 1.83720 A26 1.85393 -0.00250 -0.00180 -0.05348 -0.05866 1.79527 A27 2.16926 0.00053 0.00079 0.00859 0.00794 2.17720 A28 2.09790 0.00185 0.00004 0.01616 0.01686 2.11476 A29 1.25294 -0.00050 -0.00061 -0.01515 -0.01510 1.23784 A30 1.76031 -0.00052 0.00252 0.02412 0.02969 1.79000 A31 1.99859 -0.00174 -0.00086 -0.01582 -0.01692 1.98167 A32 1.66934 -0.00430 0.00059 0.00884 0.00660 1.67594 A33 2.11417 0.00493 0.00058 0.04401 0.04498 2.15915 A34 1.88507 0.00025 0.00099 0.00511 0.00509 1.89016 D1 -0.04119 0.00080 0.00022 0.02430 0.02458 -0.01661 D2 -3.03864 0.00081 0.00043 0.01834 0.01935 -3.01929 D3 3.10149 0.00040 0.00004 0.01092 0.01091 3.11240 D4 0.10403 0.00041 0.00025 0.00496 0.00568 0.10972 D5 0.03518 -0.00048 -0.00016 -0.01677 -0.01666 0.01852 D6 -3.12299 -0.00039 -0.00003 -0.01371 -0.01367 -3.13666 D7 -3.10755 -0.00005 0.00003 -0.00267 -0.00233 -3.10989 D8 0.01747 0.00004 0.00016 0.00039 0.00066 0.01812 D9 -0.00446 -0.00041 -0.00001 -0.00921 -0.00958 -0.01404 D10 -3.00829 -0.00145 -0.00011 -0.02703 -0.02691 -3.03521 D11 2.99035 0.00027 -0.00023 0.00040 -0.00076 2.98959 D12 -0.01349 -0.00077 -0.00033 -0.01743 -0.01808 -0.03157 D13 -2.73468 -0.00093 -0.00170 -0.05255 -0.05457 -2.78925 D14 -0.08130 -0.00026 -0.00202 -0.04410 -0.04604 -0.12734 D15 1.87139 -0.00138 -0.00064 -0.03625 -0.03649 1.83490 D16 0.55971 -0.00174 -0.00151 -0.06221 -0.06338 0.49633 D17 -3.07010 -0.00107 -0.00183 -0.05376 -0.05485 -3.12495 D18 -1.11741 -0.00219 -0.00046 -0.04591 -0.04530 -1.16272 D19 0.05853 -0.00026 -0.00028 -0.01373 -0.01360 0.04493 D20 -3.11524 -0.00028 -0.00011 0.00206 0.00228 -3.11296 D21 3.06050 0.00138 -0.00016 0.00311 0.00256 3.06306 D22 -0.11327 0.00136 0.00000 0.01890 0.01844 -0.09483 D23 0.82346 0.00179 0.00168 0.10389 0.10301 0.92647 D24 -0.55050 0.00391 0.00332 0.15509 0.15848 -0.39202 D25 2.80179 0.00027 0.00363 0.10354 0.10565 2.90744 D26 -2.17814 0.00090 0.00164 0.08776 0.08733 -2.09081 D27 2.73108 0.00302 0.00327 0.13896 0.14280 2.87388 D28 -0.19981 -0.00062 0.00358 0.08741 0.08997 -0.10984 D29 -0.06703 0.00062 0.00035 0.02242 0.02259 -0.04444 D30 3.09243 0.00017 0.00006 0.01548 0.01546 3.10789 D31 3.10801 0.00064 0.00017 0.00603 0.00608 3.11409 D32 -0.01572 0.00019 -0.00012 -0.00092 -0.00104 -0.01676 D33 0.02045 -0.00039 -0.00015 -0.00770 -0.00788 0.01257 D34 -3.10528 -0.00046 -0.00026 -0.01057 -0.01070 -3.11597 D35 -3.13822 0.00002 0.00013 -0.00110 -0.00109 -3.13931 D36 0.01924 -0.00005 0.00002 -0.00397 -0.00391 0.01533 D37 -0.22425 -0.00165 -0.00255 -0.18012 -0.18321 -0.40746 D38 1.89569 -0.00063 -0.00155 -0.16201 -0.16239 1.73329 D39 -2.42518 -0.00236 -0.00318 -0.18647 -0.19000 -2.61518 D40 -0.65181 0.00000 0.00189 0.11540 0.11950 -0.53231 D41 1.35531 -0.00083 0.00365 0.14519 0.14986 1.50517 D42 1.40213 -0.00173 -0.00072 -0.05296 -0.05394 1.34818 D43 -0.78548 -0.00527 -0.00188 -0.10770 -0.10931 -0.89479 D44 -0.75349 0.00088 -0.00099 -0.04555 -0.04683 -0.80032 D45 -2.94110 -0.00266 -0.00215 -0.10029 -0.10220 -3.04330 D46 -2.70331 0.00037 -0.00033 -0.04408 -0.04469 -2.74800 D47 1.39227 -0.00317 -0.00150 -0.09882 -0.10006 1.29221 Item Value Threshold Converged? Maximum Force 0.022594 0.000450 NO RMS Force 0.003069 0.000300 NO Maximum Displacement 0.348993 0.001800 NO RMS Displacement 0.067305 0.001200 NO Predicted change in Energy=-3.723373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593548 -1.454607 0.104257 2 6 0 -0.511934 -0.626150 0.628953 3 6 0 -0.633743 0.825399 0.452477 4 6 0 -1.803012 1.348017 -0.242995 5 6 0 -2.787819 0.526154 -0.675035 6 6 0 -2.671074 -0.907028 -0.500935 7 1 0 -1.485683 -2.530646 0.212354 8 1 0 -1.860324 2.426996 -0.387357 9 1 0 -3.680529 0.905451 -1.168067 10 1 0 -3.481294 -1.526393 -0.888840 11 8 0 2.105244 0.748189 -0.270346 12 6 0 0.651564 -1.184321 1.117673 13 1 0 1.323248 -0.652461 1.790941 14 1 0 0.760518 -2.258185 1.238825 15 6 0 0.405031 1.630370 0.811796 16 1 0 1.175905 1.362246 1.522458 17 1 0 0.442714 2.670425 0.503045 18 8 0 1.279859 -1.104704 -1.820704 19 16 0 1.936483 -0.657260 -0.624238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459978 0.000000 3 C 2.498181 1.467301 0.000000 4 C 2.831812 2.514857 1.457395 0.000000 5 C 2.440695 2.864933 2.449668 1.353500 0.000000 6 C 1.351725 2.453044 2.839193 2.430081 1.448431 7 H 1.086821 2.179185 3.470806 3.918171 3.439047 8 H 3.921695 3.488945 2.185162 1.090102 2.134527 9 H 3.397671 3.951591 3.451880 2.139320 1.088061 10 H 2.134240 3.454162 3.929199 3.390572 2.177056 11 O 4.321307 3.089848 2.833810 3.954113 4.914787 12 C 2.478023 1.379902 2.476585 3.780092 4.238972 13 H 3.463530 2.172280 2.793809 4.232293 4.936703 14 H 2.733974 2.157456 3.474305 4.666065 4.899602 15 C 3.743262 2.442568 1.362402 2.463282 3.691104 16 H 4.197121 2.756967 2.169767 3.462799 4.608594 17 H 4.617498 3.434328 2.136689 2.710835 4.052421 18 O 3.476258 3.072516 3.543235 4.243713 4.529708 19 S 3.691556 2.750673 3.156526 4.260318 4.870532 6 7 8 9 10 6 C 0.000000 7 H 2.133088 0.000000 8 H 3.433065 5.007816 0.000000 9 H 2.179254 4.304611 2.497550 0.000000 10 H 1.091119 2.490706 4.302130 2.455917 0.000000 11 O 5.060249 4.886564 4.307877 5.857115 6.063470 12 C 3.706306 2.683285 4.649334 5.325297 4.606911 13 H 4.612169 3.729559 4.935905 6.018355 5.570333 14 H 4.077771 2.484612 5.609295 5.960253 4.801609 15 C 4.198103 4.609575 2.684103 4.597516 5.287801 16 H 4.903363 4.894387 3.741626 5.570685 5.987328 17 H 4.847868 5.554670 2.481140 4.786322 5.911723 18 O 4.170220 3.716835 4.938434 5.391855 4.869782 19 S 4.615969 3.990073 4.897396 5.855650 5.493425 11 12 13 14 15 11 O 0.000000 12 C 2.788257 0.000000 13 H 2.611942 1.089644 0.000000 14 H 3.622729 1.086154 1.788811 0.000000 15 C 2.200000 2.841976 2.648238 3.928051 0.000000 16 H 2.110659 2.631309 2.037851 3.655203 1.082210 17 H 2.656526 3.909022 3.670911 4.993352 1.085570 18 O 2.553053 3.005853 3.640107 3.310732 3.895639 19 S 1.459111 2.227794 2.491821 2.723391 3.104963 16 17 18 19 16 H 0.000000 17 H 1.813313 0.000000 18 O 4.156125 4.511343 0.000000 19 S 3.043877 3.817801 1.436277 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447014 -1.349073 -0.586339 2 6 0 0.464602 -0.310370 -0.882145 3 6 0 0.712600 1.024437 -0.325585 4 6 0 1.900020 1.228941 0.494302 5 6 0 2.789901 0.230402 0.701647 6 6 0 2.548541 -1.087898 0.152300 7 1 0 1.244903 -2.342844 -0.977171 8 1 0 2.050834 2.220911 0.920415 9 1 0 3.695977 0.377611 1.285798 10 1 0 3.284740 -1.863451 0.369253 11 8 0 -2.045331 1.026898 0.325793 12 6 0 -0.727487 -0.604005 -1.512091 13 1 0 -1.323944 0.149210 -2.026122 14 1 0 -0.930031 -1.592145 -1.914941 15 6 0 -0.235053 1.992874 -0.467796 16 1 0 -1.002166 1.997802 -1.231138 17 1 0 -0.188032 2.913453 0.105602 18 8 0 -1.447214 -1.240153 1.336147 19 16 0 -2.018298 -0.431647 0.295439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7029224 0.8154783 0.7040200 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 342.0947305821 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= 0.999448 -0.031763 0.000266 0.009730 Ang= -3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.203274343733E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004908858 0.000232942 0.002663838 2 6 -0.001367652 0.002378646 -0.000308657 3 6 0.005152872 -0.007596329 -0.000347357 4 6 -0.001101974 -0.000551986 -0.000454021 5 6 -0.000147242 0.000436780 0.000095321 6 6 -0.003143891 0.000297698 -0.001857714 7 1 -0.000405480 -0.001471239 0.000427937 8 1 0.000420680 0.000139233 0.000307701 9 1 0.000200759 0.000195856 -0.000292664 10 1 -0.000036939 -0.000166704 0.000123680 11 8 -0.003781122 0.000382248 0.000741811 12 6 -0.004634265 -0.003705615 0.003290646 13 1 -0.001534420 0.000480182 -0.000023965 14 1 -0.001132209 0.000725647 -0.001688866 15 6 -0.001994625 0.009498286 0.002984443 16 1 0.001542821 -0.000383694 0.000329301 17 1 0.001902561 -0.000285062 0.000182348 18 8 0.001168114 -0.003223185 0.001458333 19 16 0.003983154 0.002616296 -0.007632115 ------------------------------------------------------------------- Cartesian Forces: Max 0.009498286 RMS 0.002695738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005621310 RMS 0.001560741 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.77D-03 DEPred=-3.72D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 3.4875D+00 1.6105D+00 Trust test= 1.01D+00 RLast= 5.37D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.01089 0.01514 0.01658 0.01746 Eigenvalues --- 0.02059 0.02076 0.02108 0.02125 0.02130 Eigenvalues --- 0.02166 0.03758 0.04491 0.05310 0.05908 Eigenvalues --- 0.07927 0.08302 0.09512 0.09991 0.12273 Eigenvalues --- 0.13953 0.15729 0.15967 0.16005 0.16182 Eigenvalues --- 0.16930 0.20394 0.21013 0.22012 0.23329 Eigenvalues --- 0.24251 0.28308 0.32359 0.32428 0.32623 Eigenvalues --- 0.32878 0.34835 0.34926 0.35007 0.35071 Eigenvalues --- 0.37859 0.41940 0.45156 0.45829 0.46313 Eigenvalues --- 0.48379 0.58358 0.69348 0.900231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.63206614D-03 EMin= 5.07267675D-03 Quartic linear search produced a step of 0.39915. Iteration 1 RMS(Cart)= 0.06063248 RMS(Int)= 0.00434955 Iteration 2 RMS(Cart)= 0.00405878 RMS(Int)= 0.00127643 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00127641 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127641 Iteration 1 RMS(Cart)= 0.00004827 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00001602 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75896 -0.00167 -0.00051 -0.01594 -0.01643 2.74253 R2 2.55439 0.00307 -0.00120 0.00921 0.00810 2.56249 R3 2.05379 0.00146 0.00108 0.00329 0.00437 2.05816 R4 2.77280 -0.00097 -0.00252 -0.01362 -0.01614 2.75666 R5 2.60764 -0.00367 0.01732 -0.00779 0.01044 2.61808 R6 2.75408 0.00108 0.00294 -0.00485 -0.00200 2.75208 R7 2.57457 0.00455 -0.00623 0.01217 0.00510 2.57967 R8 2.55774 0.00048 -0.00183 0.00504 0.00319 2.56094 R9 2.05999 0.00007 0.00000 0.00078 0.00077 2.06076 R10 2.73714 0.00052 0.00218 -0.00887 -0.00663 2.73051 R11 2.05614 0.00004 -0.00020 0.00036 0.00017 2.05630 R12 2.06192 0.00008 -0.00013 -0.00003 -0.00016 2.06175 R13 4.15740 -0.00049 0.00000 0.00000 0.00000 4.15740 R14 2.75732 0.00196 0.00361 0.00940 0.01317 2.77049 R15 2.05913 -0.00073 0.00006 -0.00193 -0.00187 2.05726 R16 2.05253 -0.00102 0.00054 -0.00368 -0.00314 2.04939 R17 4.20992 0.00562 0.00000 0.00000 0.00000 4.20992 R18 2.04508 0.00141 0.00160 0.00472 0.00632 2.05141 R19 2.05143 -0.00026 -0.00122 0.00021 -0.00101 2.05042 R20 2.71417 -0.00074 -0.00069 -0.00229 -0.00298 2.71119 A1 2.11952 -0.00041 -0.00152 0.00240 0.00083 2.12034 A2 2.04041 0.00057 0.00289 0.00368 0.00658 2.04699 A3 2.12319 -0.00016 -0.00139 -0.00602 -0.00741 2.11578 A4 2.04500 0.00248 0.00492 0.01074 0.01533 2.06033 A5 2.12047 -0.00151 0.00588 -0.02237 -0.01636 2.10412 A6 2.10918 -0.00095 -0.01042 0.01270 0.00233 2.11151 A7 2.07002 -0.00211 -0.00430 -0.01076 -0.01473 2.05529 A8 2.08230 0.00439 -0.00128 0.04291 0.04007 2.12237 A9 2.12433 -0.00224 0.00632 -0.03089 -0.02359 2.10074 A10 2.11570 0.00125 0.00157 0.00777 0.00905 2.12474 A11 2.04915 -0.00117 -0.00087 -0.00258 -0.00335 2.04579 A12 2.11822 -0.00009 -0.00057 -0.00513 -0.00559 2.11263 A13 2.09880 0.00003 0.00077 -0.00139 -0.00075 2.09804 A14 2.12932 -0.00024 -0.00118 -0.00391 -0.00503 2.12428 A15 2.05502 0.00021 0.00045 0.00531 0.00581 2.06084 A16 2.11636 -0.00123 -0.00089 -0.00833 -0.00923 2.10713 A17 2.11899 0.00045 -0.00079 0.00007 -0.00072 2.11827 A18 2.04776 0.00078 0.00170 0.00831 0.01000 2.05776 A19 2.00002 0.00398 0.01302 0.04822 0.05541 2.05543 A20 2.14260 -0.00221 -0.00182 -0.01105 -0.01242 2.13018 A21 2.12235 0.00096 0.00448 -0.01345 -0.00940 2.11295 A22 1.68473 -0.00025 -0.00812 0.03061 0.01996 1.70470 A23 1.93032 0.00108 -0.00120 0.00776 0.00618 1.93650 A24 1.58290 0.00099 -0.00124 0.00695 0.00571 1.58862 A25 1.83720 -0.00056 0.00637 -0.00175 0.00689 1.84409 A26 1.79527 -0.00494 -0.02341 -0.03901 -0.06510 1.73017 A27 2.17720 -0.00111 0.00317 0.00118 0.00316 2.18036 A28 2.11476 0.00246 0.00673 0.00604 0.01356 2.12832 A29 1.23784 0.00184 -0.00603 0.01414 0.00861 1.24645 A30 1.79000 0.00073 0.01185 0.02175 0.03637 1.82638 A31 1.98167 -0.00102 -0.00676 -0.00629 -0.01337 1.96830 A32 1.67594 -0.00160 0.00264 0.01945 0.01603 1.69197 A33 2.15915 0.00268 0.01795 0.03029 0.05027 2.20942 A34 1.89016 -0.00185 0.00203 -0.00898 -0.00833 1.88183 D1 -0.01661 0.00029 0.00981 0.01357 0.02324 0.00663 D2 -3.01929 0.00021 0.00773 0.00372 0.01201 -3.00728 D3 3.11240 0.00033 0.00435 0.01840 0.02265 3.13505 D4 0.10972 0.00025 0.00227 0.00855 0.01142 0.12114 D5 0.01852 -0.00016 -0.00665 -0.00532 -0.01153 0.00699 D6 -3.13666 -0.00007 -0.00546 -0.00105 -0.00630 3.14023 D7 -3.10989 -0.00021 -0.00093 -0.01045 -0.01103 -3.12091 D8 0.01812 -0.00012 0.00026 -0.00618 -0.00580 0.01233 D9 -0.01404 -0.00012 -0.00383 -0.00916 -0.01312 -0.02716 D10 -3.03521 -0.00027 -0.01074 -0.01856 -0.02895 -3.06416 D11 2.98959 -0.00008 -0.00030 -0.00233 -0.00341 2.98619 D12 -0.03157 -0.00024 -0.00722 -0.01173 -0.01924 -0.05081 D13 -2.78925 0.00042 -0.02178 0.06542 0.04316 -2.74608 D14 -0.12734 0.00028 -0.01838 0.02431 0.00659 -0.12075 D15 1.83490 -0.00023 -0.01457 0.03888 0.02566 1.86056 D16 0.49633 0.00006 -0.02530 0.05550 0.03064 0.52697 D17 -3.12495 -0.00007 -0.02189 0.01439 -0.00593 -3.13088 D18 -1.16272 -0.00059 -0.01808 0.02896 0.01314 -1.14958 D19 0.04493 -0.00015 -0.00543 -0.00346 -0.00858 0.03635 D20 -3.11296 -0.00015 0.00091 0.00037 0.00166 -3.11130 D21 3.06306 0.00049 0.00102 0.01153 0.01164 3.07470 D22 -0.09483 0.00049 0.00736 0.01536 0.02188 -0.07294 D23 0.92647 0.00049 0.04112 0.00093 0.03946 0.96593 D24 -0.39202 0.00156 0.06326 0.00928 0.07245 -0.31957 D25 2.90744 -0.00107 0.04217 0.00217 0.04295 2.95039 D26 -2.09081 0.00030 0.03486 -0.01042 0.02243 -2.06838 D27 2.87388 0.00137 0.05700 -0.00207 0.05543 2.92930 D28 -0.10984 -0.00126 0.03591 -0.00919 0.02592 -0.08392 D29 -0.04444 0.00027 0.00902 0.01220 0.02090 -0.02354 D30 3.10789 0.00018 0.00617 0.01086 0.01701 3.12490 D31 3.11409 0.00028 0.00243 0.00819 0.01025 3.12434 D32 -0.01676 0.00019 -0.00042 0.00685 0.00636 -0.01041 D33 0.01257 -0.00016 -0.00314 -0.00824 -0.01128 0.00130 D34 -3.11597 -0.00025 -0.00427 -0.01228 -0.01625 -3.13223 D35 -3.13931 -0.00007 -0.00044 -0.00701 -0.00759 3.13629 D36 0.01533 -0.00016 -0.00156 -0.01106 -0.01257 0.00276 D37 -0.40746 0.00051 -0.07313 -0.05677 -0.13018 -0.53764 D38 1.73329 0.00073 -0.06482 -0.04450 -0.10851 1.62478 D39 -2.61518 -0.00036 -0.07584 -0.05588 -0.13159 -2.74678 D40 -0.53231 0.00239 0.04770 0.08899 0.14093 -0.39138 D41 1.50517 -0.00004 0.05982 0.10677 0.16850 1.67367 D42 1.34818 -0.00170 -0.02153 -0.10770 -0.12856 1.21962 D43 -0.89479 -0.00317 -0.04363 -0.14808 -0.19046 -1.08525 D44 -0.80032 0.00042 -0.01869 -0.10026 -0.11884 -0.91916 D45 -3.04330 -0.00106 -0.04079 -0.14064 -0.18074 3.05915 D46 -2.74800 -0.00094 -0.01784 -0.11021 -0.12791 -2.87591 D47 1.29221 -0.00242 -0.03994 -0.15059 -0.18981 1.10240 Item Value Threshold Converged? Maximum Force 0.005392 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.345005 0.001800 NO RMS Displacement 0.060270 0.001200 NO Predicted change in Energy=-1.898315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596540 -1.443606 0.107755 2 6 0 -0.515712 -0.618803 0.615434 3 6 0 -0.626872 0.827692 0.462864 4 6 0 -1.801836 1.349275 -0.221480 5 6 0 -2.787189 0.533390 -0.668638 6 6 0 -2.679121 -0.897505 -0.499334 7 1 0 -1.497800 -2.522157 0.222604 8 1 0 -1.861829 2.429752 -0.356309 9 1 0 -3.672145 0.924839 -1.166322 10 1 0 -3.489978 -1.519503 -0.881411 11 8 0 2.015956 0.789419 -0.356121 12 6 0 0.650472 -1.198533 1.088023 13 1 0 1.309545 -0.684631 1.785659 14 1 0 0.738011 -2.274410 1.192661 15 6 0 0.385250 1.665868 0.832421 16 1 0 1.197890 1.401594 1.501905 17 1 0 0.385984 2.717587 0.565612 18 8 0 1.448634 -1.287272 -1.798642 19 16 0 1.968886 -0.651504 -0.622419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451285 0.000000 3 C 2.495025 1.458760 0.000000 4 C 2.819703 2.495570 1.456337 0.000000 5 C 2.434943 2.852368 2.456396 1.355190 0.000000 6 C 1.356011 2.449637 2.848483 2.427931 1.444923 7 H 1.089133 2.177515 3.469542 3.908661 3.434123 8 H 3.910069 3.471312 2.182375 1.090509 2.133080 9 H 3.397197 3.939614 3.455051 2.137973 1.088149 10 H 2.137597 3.449358 3.938753 3.393408 2.180264 11 O 4.272202 3.055544 2.767082 3.860972 4.820106 12 C 2.463747 1.385429 2.475484 3.770934 4.231186 13 H 3.440455 2.169175 2.790451 4.224461 4.928527 14 H 2.705066 2.155470 3.466778 4.645612 4.875984 15 C 3.757854 2.465469 1.365102 2.448323 3.687826 16 H 4.224648 2.793611 2.176862 3.459936 4.620162 17 H 4.632015 3.456448 2.146657 2.697842 4.045136 18 O 3.596092 3.183280 3.727628 4.472626 4.746991 19 S 3.724626 2.776072 3.178650 4.287448 4.901669 6 7 8 9 10 6 C 0.000000 7 H 2.134527 0.000000 8 H 3.429149 4.998906 0.000000 9 H 2.179888 4.305656 2.489604 0.000000 10 H 1.091033 2.488561 4.303861 2.467624 0.000000 11 O 4.990989 4.862915 4.210453 5.747109 5.993527 12 C 3.700880 2.667584 4.643513 5.317500 4.596197 13 H 4.601735 3.701463 4.934068 6.010144 5.553890 14 H 4.054073 2.449743 5.593534 5.937127 4.769440 15 C 4.211274 4.632203 2.654424 4.583291 5.301057 16 H 4.931737 4.929419 3.724508 5.573507 6.015739 17 H 4.857764 5.578639 2.446519 4.762558 5.921984 18 O 4.344938 3.780457 5.182255 5.613880 5.028433 19 S 4.656139 4.028811 4.923346 5.882340 5.533507 11 12 13 14 15 11 O 0.000000 12 C 2.811060 0.000000 13 H 2.694265 1.088655 0.000000 14 H 3.663185 1.084492 1.790446 0.000000 15 C 2.200000 2.887988 2.699598 3.972406 0.000000 16 H 2.120437 2.689168 2.108392 3.717543 1.085557 17 H 2.687793 3.959655 3.730491 5.043525 1.085034 18 O 2.591403 2.996293 3.637271 3.229136 4.095647 19 S 1.466080 2.227794 2.496932 2.728258 3.161436 16 17 18 19 16 H 0.000000 17 H 1.807671 0.000000 18 O 4.264562 4.770516 0.000000 19 S 3.053260 3.907399 1.434700 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426304 -1.374741 -0.576379 2 6 0 0.481304 -0.311475 -0.863904 3 6 0 0.754811 1.014629 -0.321114 4 6 0 1.943196 1.177643 0.504771 5 6 0 2.798000 0.151431 0.734420 6 6 0 2.530350 -1.155707 0.179843 7 1 0 1.206712 -2.361180 -0.982492 8 1 0 2.123486 2.165605 0.929785 9 1 0 3.693893 0.277619 1.339003 10 1 0 3.238856 -1.956781 0.395836 11 8 0 -1.915573 1.101685 0.398754 12 6 0 -0.717156 -0.587723 -1.501706 13 1 0 -1.270345 0.174768 -2.047379 14 1 0 -0.925899 -1.575788 -1.897025 15 6 0 -0.128232 2.044864 -0.470627 16 1 0 -0.927694 2.076644 -1.204306 17 1 0 -0.018959 2.977972 0.072206 18 8 0 -1.680782 -1.340232 1.233788 19 16 0 -2.055042 -0.351501 0.263889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6777018 0.8090010 0.6876567 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 341.0336000842 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= 0.999776 -0.009203 0.007908 0.017332 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.387469321942E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002761980 -0.001936182 -0.002262428 2 6 0.009350799 -0.001086002 0.003350263 3 6 0.002446599 -0.000281052 0.000363452 4 6 -0.003710422 0.000792356 -0.002329186 5 6 0.000319180 0.002551402 0.000279356 6 6 -0.000044525 -0.002308963 0.000206292 7 1 -0.000155586 -0.000532686 0.000249689 8 1 0.000135799 0.000267859 0.000207081 9 1 -0.000006556 -0.000090308 -0.000169010 10 1 0.000041315 0.000276082 0.000196193 11 8 -0.004210393 -0.007164397 -0.000588869 12 6 -0.006404775 0.000930528 0.003685390 13 1 -0.000557100 0.000485265 -0.000751537 14 1 -0.000102327 -0.000051794 -0.001998004 15 6 0.001777209 0.001787842 0.001950438 16 1 -0.000773774 -0.000499131 0.000000932 17 1 0.000981897 -0.000875009 -0.000949363 18 8 0.000507414 0.000008042 0.002860480 19 16 0.003167225 0.007726148 -0.004301168 ------------------------------------------------------------------- Cartesian Forces: Max 0.009350799 RMS 0.002633677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007322018 RMS 0.001339150 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.84D-03 DEPred=-1.90D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 3.4875D+00 1.6021D+00 Trust test= 9.70D-01 RLast= 5.34D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.01216 0.01484 0.01653 0.01772 Eigenvalues --- 0.02055 0.02076 0.02113 0.02125 0.02129 Eigenvalues --- 0.02173 0.03704 0.04741 0.05143 0.05886 Eigenvalues --- 0.07580 0.08224 0.09400 0.09973 0.11567 Eigenvalues --- 0.13426 0.15911 0.15959 0.16004 0.16244 Eigenvalues --- 0.16878 0.20889 0.21681 0.22041 0.23343 Eigenvalues --- 0.24272 0.31473 0.32370 0.32505 0.32676 Eigenvalues --- 0.33169 0.34841 0.34904 0.35010 0.35090 Eigenvalues --- 0.37720 0.41904 0.45262 0.45888 0.46459 Eigenvalues --- 0.48360 0.58510 0.68152 0.901471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.06723914D-03 EMin= 4.29390640D-03 Quartic linear search produced a step of 0.17565. Iteration 1 RMS(Cart)= 0.03589904 RMS(Int)= 0.00169382 Iteration 2 RMS(Cart)= 0.00159944 RMS(Int)= 0.00059036 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00059036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059036 Iteration 1 RMS(Cart)= 0.00003754 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74253 0.00425 -0.00289 0.01331 0.01044 2.75297 R2 2.56249 0.00025 0.00142 0.00122 0.00265 2.56514 R3 2.05816 0.00054 0.00077 0.00224 0.00301 2.06117 R4 2.75666 0.00151 -0.00284 0.01124 0.00828 2.76494 R5 2.61808 -0.00566 0.00183 -0.00943 -0.00744 2.61064 R6 2.75208 0.00368 -0.00035 0.01269 0.01233 2.76441 R7 2.57967 0.00040 0.00090 -0.00695 -0.00634 2.57333 R8 2.56094 -0.00061 0.00056 -0.00254 -0.00200 2.55894 R9 2.06076 0.00023 0.00014 0.00095 0.00109 2.06185 R10 2.73051 0.00235 -0.00116 0.00660 0.00543 2.73594 R11 2.05630 0.00005 0.00003 0.00001 0.00004 2.05634 R12 2.06175 -0.00026 -0.00003 -0.00118 -0.00121 2.06054 R13 4.15740 -0.00176 0.00000 0.00000 0.00000 4.15740 R14 2.77049 -0.00732 0.00231 -0.02824 -0.02580 2.74469 R15 2.05726 -0.00059 -0.00033 -0.00118 -0.00151 2.05575 R16 2.04939 -0.00015 -0.00055 -0.00139 -0.00194 2.04745 R17 4.20992 0.00276 0.00000 0.00000 0.00000 4.20992 R18 2.05141 -0.00046 0.00111 -0.00218 -0.00107 2.05034 R19 2.05042 -0.00061 -0.00018 -0.00383 -0.00400 2.04641 R20 2.71119 -0.00253 -0.00052 -0.00492 -0.00545 2.70574 A1 2.12034 -0.00009 0.00015 -0.00074 -0.00060 2.11974 A2 2.04699 0.00014 0.00116 0.00259 0.00371 2.05070 A3 2.11578 -0.00005 -0.00130 -0.00169 -0.00303 2.11275 A4 2.06033 -0.00077 0.00269 -0.00355 -0.00090 2.05943 A5 2.10412 0.00037 -0.00287 0.00393 0.00100 2.10512 A6 2.11151 0.00040 0.00041 0.00007 0.00049 2.11200 A7 2.05529 0.00020 -0.00259 0.00071 -0.00182 2.05347 A8 2.12237 -0.00064 0.00704 -0.00803 -0.00139 2.12098 A9 2.10074 0.00043 -0.00414 0.00596 0.00204 2.10278 A10 2.12474 -0.00008 0.00159 -0.00137 0.00018 2.12492 A11 2.04579 -0.00021 -0.00059 -0.00095 -0.00153 2.04427 A12 2.11263 0.00029 -0.00098 0.00231 0.00134 2.11398 A13 2.09804 0.00034 -0.00013 0.00220 0.00203 2.10008 A14 2.12428 -0.00006 -0.00088 -0.00024 -0.00111 2.12317 A15 2.06084 -0.00028 0.00102 -0.00200 -0.00097 2.05987 A16 2.10713 0.00041 -0.00162 0.00260 0.00097 2.10810 A17 2.11827 -0.00006 -0.00013 -0.00006 -0.00018 2.11808 A18 2.05776 -0.00035 0.00176 -0.00253 -0.00077 2.05699 A19 2.05543 0.00294 0.00973 0.02446 0.03127 2.08670 A20 2.13018 -0.00043 -0.00218 0.00167 -0.00023 2.12994 A21 2.11295 0.00019 -0.00165 0.00052 -0.00142 2.11153 A22 1.70470 -0.00081 0.00351 -0.01622 -0.01423 1.69047 A23 1.93650 0.00076 0.00109 0.01201 0.01292 1.94942 A24 1.58862 0.00038 0.00100 -0.00158 -0.00051 1.58811 A25 1.84409 -0.00062 0.00121 -0.01051 -0.00823 1.83586 A26 1.73017 -0.00217 -0.01143 -0.03720 -0.04981 1.68036 A27 2.18036 -0.00051 0.00055 -0.00445 -0.00403 2.17633 A28 2.12832 0.00045 0.00238 0.00816 0.01037 2.13868 A29 1.24645 0.00137 0.00151 0.01317 0.01446 1.26092 A30 1.82638 -0.00027 0.00639 0.00193 0.00978 1.83616 A31 1.96830 0.00021 -0.00235 -0.00070 -0.00328 1.96502 A32 1.69197 -0.00106 0.00282 -0.00004 0.00035 1.69232 A33 2.20942 0.00139 0.00883 0.01463 0.02449 2.23391 A34 1.88183 -0.00141 -0.00146 -0.00989 -0.01138 1.87045 D1 0.00663 -0.00017 0.00408 -0.00531 -0.00128 0.00535 D2 -3.00728 -0.00017 0.00211 -0.00919 -0.00664 -3.01392 D3 3.13505 0.00012 0.00398 0.00893 0.01284 -3.13530 D4 0.12114 0.00011 0.00201 0.00505 0.00748 0.12862 D5 0.00699 0.00015 -0.00203 0.00632 0.00447 0.01145 D6 3.14023 0.00021 -0.00111 0.00867 0.00759 -3.13536 D7 -3.12091 -0.00015 -0.00194 -0.00851 -0.01020 -3.13112 D8 0.01233 -0.00009 -0.00102 -0.00616 -0.00708 0.00525 D9 -0.02716 0.00007 -0.00230 -0.00054 -0.00295 -0.03011 D10 -3.06416 0.00021 -0.00508 0.01391 0.00902 -3.05514 D11 2.98619 0.00007 -0.00060 0.00366 0.00247 2.98865 D12 -0.05081 0.00021 -0.00338 0.01811 0.01444 -0.03637 D13 -2.74608 -0.00045 0.00758 -0.03978 -0.03250 -2.77858 D14 -0.12075 0.00098 0.00116 -0.00339 -0.00197 -0.12272 D15 1.86056 -0.00030 0.00451 -0.02778 -0.02272 1.83784 D16 0.52697 -0.00037 0.00538 -0.04353 -0.03792 0.48905 D17 -3.13088 0.00106 -0.00104 -0.00714 -0.00739 -3.13827 D18 -1.14958 -0.00021 0.00231 -0.03153 -0.02814 -1.17771 D19 0.03635 0.00008 -0.00151 0.00560 0.00431 0.04066 D20 -3.11130 0.00000 0.00029 0.00313 0.00360 -3.10770 D21 3.07470 -0.00013 0.00205 -0.00953 -0.00774 3.06696 D22 -0.07294 -0.00021 0.00384 -0.01200 -0.00845 -0.08140 D23 0.96593 0.00048 0.00693 0.02490 0.03021 0.99614 D24 -0.31957 0.00026 0.01273 0.03398 0.04644 -0.27313 D25 2.95039 -0.00129 0.00754 0.00304 0.00975 2.96014 D26 -2.06838 0.00064 0.00394 0.04005 0.04275 -2.02563 D27 2.92930 0.00042 0.00974 0.04913 0.05898 2.98828 D28 -0.08392 -0.00113 0.00455 0.01819 0.02229 -0.06163 D29 -0.02354 -0.00010 0.00367 -0.00487 -0.00136 -0.02489 D30 3.12490 -0.00002 0.00299 0.00140 0.00432 3.12923 D31 3.12434 -0.00002 0.00180 -0.00230 -0.00060 3.12374 D32 -0.01041 0.00007 0.00112 0.00398 0.00508 -0.00533 D33 0.00130 -0.00001 -0.00198 -0.00117 -0.00317 -0.00188 D34 -3.13223 -0.00006 -0.00286 -0.00345 -0.00619 -3.13842 D35 3.13629 -0.00008 -0.00133 -0.00721 -0.00865 3.12764 D36 0.00276 -0.00014 -0.00221 -0.00949 -0.01167 -0.00891 D37 -0.53764 -0.00088 -0.02287 -0.09083 -0.11411 -0.65174 D38 1.62478 -0.00082 -0.01906 -0.08490 -0.10403 1.52076 D39 -2.74678 -0.00030 -0.02311 -0.08407 -0.10759 -2.85437 D40 -0.39138 0.00106 0.02476 0.07085 0.09711 -0.29427 D41 1.67367 -0.00107 0.02960 0.06527 0.09524 1.76892 D42 1.21962 -0.00012 -0.02258 -0.03810 -0.06027 1.15935 D43 -1.08525 -0.00049 -0.03345 -0.05033 -0.08326 -1.16851 D44 -0.91916 0.00035 -0.02088 -0.03779 -0.05850 -0.97766 D45 3.05915 -0.00002 -0.03175 -0.05001 -0.08149 2.97766 D46 -2.87591 -0.00049 -0.02247 -0.04848 -0.07077 -2.94668 D47 1.10240 -0.00086 -0.03334 -0.06070 -0.09376 1.00864 Item Value Threshold Converged? Maximum Force 0.007386 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.197270 0.001800 NO RMS Displacement 0.035765 0.001200 NO Predicted change in Energy=-6.045557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583174 -1.442221 0.093092 2 6 0 -0.506754 -0.613702 0.619566 3 6 0 -0.627577 0.837994 0.482574 4 6 0 -1.806116 1.358887 -0.210013 5 6 0 -2.781691 0.540426 -0.670501 6 6 0 -2.666787 -0.894252 -0.513608 7 1 0 -1.487567 -2.522975 0.204959 8 1 0 -1.871484 2.440704 -0.335973 9 1 0 -3.663148 0.930519 -1.175448 10 1 0 -3.474303 -1.515563 -0.901997 11 8 0 1.923968 0.787201 -0.432058 12 6 0 0.654643 -1.189250 1.097496 13 1 0 1.318920 -0.665780 1.781707 14 1 0 0.744733 -2.264470 1.195885 15 6 0 0.378887 1.674806 0.858245 16 1 0 1.214458 1.391354 1.489661 17 1 0 0.379338 2.730467 0.616822 18 8 0 1.475280 -1.391663 -1.762911 19 16 0 1.949983 -0.650990 -0.633237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456811 0.000000 3 C 2.502846 1.463142 0.000000 4 C 2.826266 2.503527 1.462860 0.000000 5 C 2.439346 2.858605 2.461368 1.354132 0.000000 6 C 1.357414 2.455307 2.855071 2.430958 1.447798 7 H 1.090727 2.186143 3.480340 3.916954 3.438839 8 H 3.917183 3.479215 2.187693 1.091085 2.133410 9 H 3.400791 3.945823 3.460100 2.136383 1.088169 10 H 2.138212 3.454686 3.944632 3.394725 2.181833 11 O 4.188812 2.996139 2.710999 3.780166 4.718154 12 C 2.465896 1.381490 2.476275 3.775966 4.233908 13 H 3.446220 2.164802 2.781715 4.222805 4.927806 14 H 2.703959 2.150209 3.466603 4.648881 4.877141 15 C 3.761781 2.465480 1.361746 2.452594 3.689598 16 H 4.219750 2.782064 2.171065 3.466095 4.621643 17 H 4.640804 3.459570 2.147872 2.709446 4.055315 18 O 3.577910 3.195290 3.799419 4.554622 4.800847 19 S 3.692803 2.757982 3.178982 4.281006 4.879508 6 7 8 9 10 6 C 0.000000 7 H 2.135331 0.000000 8 H 3.433073 5.007804 0.000000 9 H 2.181869 4.308746 2.489064 0.000000 10 H 1.090393 2.487438 4.305980 2.468553 0.000000 11 O 4.889679 4.796001 4.141106 5.638177 5.887690 12 C 3.703319 2.676660 4.648948 5.320057 4.599200 13 H 4.605055 3.716407 4.930871 6.009488 5.558722 14 H 4.054421 2.455997 5.597307 5.938063 4.770978 15 C 4.214044 4.640237 2.660249 4.585621 5.303205 16 H 4.929619 4.926801 3.735922 5.577295 6.012876 17 H 4.867785 5.590493 2.461296 4.774279 5.931790 18 O 4.354870 3.732404 5.284318 5.669311 5.025425 19 S 4.624722 4.002955 4.924485 5.856826 5.499327 11 12 13 14 15 11 O 0.000000 12 C 2.803048 0.000000 13 H 2.716246 1.087856 0.000000 14 H 3.654243 1.083464 1.796855 0.000000 15 C 2.200000 2.887231 2.686036 3.970610 0.000000 16 H 2.135746 2.669589 2.080385 3.697566 1.084993 17 H 2.694868 3.958664 3.711370 5.041649 1.082915 18 O 2.592284 2.982674 3.621556 3.170168 4.180403 19 S 1.452427 2.227794 2.496080 2.720595 3.178394 16 17 18 19 16 H 0.000000 17 H 1.803468 0.000000 18 O 4.288641 4.884278 0.000000 19 S 3.036259 3.932407 1.431818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374713 -1.395402 -0.577497 2 6 0 0.461066 -0.299313 -0.870986 3 6 0 0.776364 1.021953 -0.327266 4 6 0 1.970583 1.144893 0.508608 5 6 0 2.790164 0.091979 0.739546 6 6 0 2.484366 -1.208551 0.181667 7 1 0 1.135015 -2.375462 -0.991877 8 1 0 2.179668 2.126696 0.936174 9 1 0 3.684243 0.188010 1.352337 10 1 0 3.170218 -2.028790 0.395608 11 8 0 -1.809345 1.111483 0.482433 12 6 0 -0.737430 -0.535979 -1.516053 13 1 0 -1.276925 0.251155 -2.038352 14 1 0 -0.971746 -1.515351 -1.915830 15 6 0 -0.076490 2.073595 -0.472320 16 1 0 -0.902245 2.106644 -1.175347 17 1 0 0.056611 3.008777 0.057231 18 8 0 -1.756805 -1.391987 1.153116 19 16 0 -2.050353 -0.304794 0.268842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615135 0.8186218 0.6901550 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 341.2807946783 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= 0.999892 -0.009906 -0.000314 0.010895 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.445323267581E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003422042 0.000858612 -0.001380005 2 6 0.003814072 -0.000255668 0.001602096 3 6 -0.002535730 -0.001692981 -0.002209734 4 6 -0.000933560 -0.000459400 0.000592464 5 6 0.001071696 0.001078348 0.000084896 6 6 0.002429142 -0.001716204 0.001622219 7 1 0.000485543 0.000653148 -0.000061156 8 1 0.000373193 -0.000286136 0.000361363 9 1 -0.000113026 -0.000253828 -0.000053608 10 1 0.000040383 0.000233157 -0.000001493 11 8 -0.000426459 0.001265022 0.000455731 12 6 -0.006385677 0.000078084 0.004418833 13 1 -0.000367967 -0.000014895 0.000079422 14 1 0.000358902 -0.000676398 -0.001312148 15 6 0.002442515 0.001297088 0.000959507 16 1 -0.000917814 -0.000068524 0.000994076 17 1 0.000196405 -0.000098853 -0.001128038 18 8 0.000132052 -0.000350481 0.001427841 19 16 0.003758373 0.000409908 -0.006452266 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452266 RMS 0.001857522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005408555 RMS 0.000849459 Search for a local minimum. Step number 17 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 16 17 DE= -5.79D-04 DEPred=-6.05D-04 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 3.4875D+00 9.8933D-01 Trust test= 9.57D-01 RLast= 3.30D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.01357 0.01460 0.01656 0.01867 Eigenvalues --- 0.02056 0.02081 0.02118 0.02127 0.02139 Eigenvalues --- 0.02212 0.03559 0.04773 0.04954 0.05767 Eigenvalues --- 0.07435 0.08144 0.09459 0.10048 0.11284 Eigenvalues --- 0.13125 0.15835 0.15986 0.16017 0.16148 Eigenvalues --- 0.16958 0.20760 0.21504 0.22023 0.23352 Eigenvalues --- 0.24281 0.31589 0.32370 0.32462 0.32872 Eigenvalues --- 0.33281 0.34869 0.34981 0.35017 0.35117 Eigenvalues --- 0.37506 0.41932 0.45266 0.45907 0.46947 Eigenvalues --- 0.50129 0.56994 0.67282 0.898261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.19154413D-04 EMin= 4.30867067D-03 Quartic linear search produced a step of 0.02054. Iteration 1 RMS(Cart)= 0.01685194 RMS(Int)= 0.00018587 Iteration 2 RMS(Cart)= 0.00018987 RMS(Int)= 0.00004812 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004812 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75297 0.00022 0.00021 0.00194 0.00216 2.75513 R2 2.56514 -0.00305 0.00005 -0.00546 -0.00540 2.55974 R3 2.06117 -0.00061 0.00006 -0.00104 -0.00098 2.06020 R4 2.76494 -0.00050 0.00017 -0.00338 -0.00321 2.76173 R5 2.61064 -0.00300 -0.00015 -0.00207 -0.00222 2.60842 R6 2.76441 -0.00100 0.00025 -0.00065 -0.00040 2.76400 R7 2.57333 0.00216 -0.00013 0.00446 0.00431 2.57764 R8 2.55894 -0.00114 -0.00004 -0.00194 -0.00198 2.55695 R9 2.06185 -0.00035 0.00002 -0.00065 -0.00063 2.06122 R10 2.73594 0.00030 0.00011 -0.00051 -0.00040 2.73554 R11 2.05634 0.00003 0.00000 0.00001 0.00001 2.05635 R12 2.06054 -0.00016 -0.00002 -0.00096 -0.00099 2.05955 R13 4.15740 0.00027 0.00000 0.00000 0.00000 4.15740 R14 2.74469 0.00124 -0.00053 0.00048 -0.00003 2.74466 R15 2.05575 -0.00018 -0.00003 -0.00120 -0.00124 2.05452 R16 2.04745 0.00058 -0.00004 0.00156 0.00152 2.04897 R17 4.20992 0.00541 0.00000 0.00000 0.00000 4.20992 R18 2.05034 -0.00011 -0.00002 -0.00085 -0.00087 2.04947 R19 2.04641 0.00016 -0.00008 -0.00042 -0.00050 2.04591 R20 2.70574 -0.00099 -0.00011 -0.00133 -0.00144 2.70430 A1 2.11974 0.00036 -0.00001 0.00216 0.00215 2.12189 A2 2.05070 -0.00068 0.00008 -0.00246 -0.00238 2.04831 A3 2.11275 0.00031 -0.00006 0.00030 0.00023 2.11298 A4 2.05943 -0.00062 -0.00002 -0.00361 -0.00365 2.05578 A5 2.10512 -0.00008 0.00002 -0.00349 -0.00348 2.10164 A6 2.11200 0.00069 0.00001 0.00750 0.00753 2.11953 A7 2.05347 0.00034 -0.00004 0.00292 0.00287 2.05634 A8 2.12098 -0.00026 -0.00003 0.00267 0.00264 2.12362 A9 2.10278 -0.00007 0.00004 -0.00474 -0.00472 2.09806 A10 2.12492 -0.00021 0.00000 -0.00097 -0.00097 2.12395 A11 2.04427 -0.00038 -0.00003 -0.00131 -0.00134 2.04293 A12 2.11398 0.00058 0.00003 0.00230 0.00233 2.11630 A13 2.10008 -0.00007 0.00004 -0.00051 -0.00047 2.09960 A14 2.12317 0.00032 -0.00002 0.00108 0.00106 2.12424 A15 2.05987 -0.00025 -0.00002 -0.00055 -0.00057 2.05931 A16 2.10810 0.00020 0.00002 0.00030 0.00032 2.10841 A17 2.11808 0.00008 0.00000 0.00014 0.00014 2.11822 A18 2.05699 -0.00028 -0.00002 -0.00044 -0.00045 2.05654 A19 2.08670 0.00045 0.00064 0.00903 0.00951 2.09621 A20 2.12994 -0.00035 0.00000 -0.00112 -0.00112 2.12882 A21 2.11153 0.00025 -0.00003 -0.00417 -0.00423 2.10730 A22 1.69047 0.00018 -0.00029 0.00695 0.00653 1.69700 A23 1.94942 0.00029 0.00027 0.00809 0.00837 1.95779 A24 1.58811 0.00006 -0.00001 0.00491 0.00488 1.59299 A25 1.83586 -0.00073 -0.00017 -0.01832 -0.01838 1.81748 A26 1.68036 0.00002 -0.00102 -0.00468 -0.00579 1.67457 A27 2.17633 -0.00033 -0.00008 -0.00549 -0.00557 2.17075 A28 2.13868 -0.00009 0.00021 -0.00150 -0.00136 2.13732 A29 1.26092 0.00094 0.00030 0.01877 0.01909 1.28001 A30 1.83616 -0.00081 0.00020 -0.01318 -0.01296 1.82320 A31 1.96502 0.00041 -0.00007 0.00699 0.00698 1.97200 A32 1.69232 -0.00091 0.00001 0.00201 0.00180 1.69412 A33 2.23391 0.00105 0.00050 0.00908 0.00968 2.24359 A34 1.87045 -0.00095 -0.00023 -0.01183 -0.01201 1.85844 D1 0.00535 -0.00014 -0.00003 -0.00498 -0.00502 0.00033 D2 -3.01392 -0.00017 -0.00014 -0.00914 -0.00925 -3.02317 D3 -3.13530 -0.00018 0.00026 -0.00464 -0.00439 -3.13968 D4 0.12862 -0.00021 0.00015 -0.00880 -0.00862 0.12000 D5 0.01145 0.00000 0.00009 0.00148 0.00159 0.01304 D6 -3.13536 0.00000 0.00016 0.00176 0.00192 -3.13344 D7 -3.13112 0.00003 -0.00021 0.00112 0.00093 -3.13019 D8 0.00525 0.00003 -0.00015 0.00140 0.00126 0.00651 D9 -0.03011 0.00026 -0.00006 0.00857 0.00852 -0.02159 D10 -3.05514 0.00018 0.00019 0.00057 0.00078 -3.05436 D11 2.98865 0.00024 0.00005 0.01194 0.01198 3.00063 D12 -0.03637 0.00015 0.00030 0.00394 0.00424 -0.03214 D13 -2.77858 0.00021 -0.00067 0.01841 0.01775 -2.76084 D14 -0.12272 0.00075 -0.00004 0.02748 0.02747 -0.09525 D15 1.83784 0.00009 -0.00047 0.00831 0.00794 1.84578 D16 0.48905 0.00027 -0.00078 0.01494 0.01418 0.50323 D17 -3.13827 0.00081 -0.00015 0.02400 0.02391 -3.11436 D18 -1.17771 0.00014 -0.00058 0.00483 0.00438 -1.17333 D19 0.04066 -0.00027 0.00009 -0.00940 -0.00932 0.03135 D20 -3.10770 -0.00014 0.00007 -0.00696 -0.00689 -3.11459 D21 3.06696 -0.00020 -0.00016 -0.00098 -0.00119 3.06578 D22 -0.08140 -0.00007 -0.00017 0.00146 0.00124 -0.08016 D23 0.99614 0.00056 0.00062 -0.00403 -0.00350 0.99264 D24 -0.27313 -0.00063 0.00095 -0.02425 -0.02331 -0.29644 D25 2.96014 -0.00047 0.00020 -0.02449 -0.02433 2.93580 D26 -2.02563 0.00045 0.00088 -0.01277 -0.01194 -2.03757 D27 2.98828 -0.00074 0.00121 -0.03299 -0.03175 2.95654 D28 -0.06163 -0.00058 0.00046 -0.03323 -0.03277 -0.09441 D29 -0.02489 0.00014 -0.00003 0.00612 0.00607 -0.01882 D30 3.12923 0.00011 0.00009 0.00373 0.00381 3.13304 D31 3.12374 0.00001 -0.00001 0.00361 0.00356 3.12730 D32 -0.00533 -0.00002 0.00010 0.00121 0.00130 -0.00403 D33 -0.00188 0.00000 -0.00007 -0.00197 -0.00203 -0.00391 D34 -3.13842 0.00000 -0.00013 -0.00224 -0.00235 -3.14077 D35 3.12764 0.00004 -0.00018 0.00035 0.00016 3.12779 D36 -0.00891 0.00004 -0.00024 0.00008 -0.00016 -0.00907 D37 -0.65174 0.00015 -0.00234 -0.01880 -0.02116 -0.67290 D38 1.52076 -0.00029 -0.00214 -0.02474 -0.02683 1.49393 D39 -2.85437 0.00051 -0.00221 -0.01079 -0.01314 -2.86750 D40 -0.29427 0.00077 0.00199 0.02651 0.02862 -0.26565 D41 1.76892 -0.00083 0.00196 0.01710 0.01904 1.78796 D42 1.15935 -0.00029 -0.00124 -0.02788 -0.02906 1.13029 D43 -1.16851 -0.00056 -0.00171 -0.03391 -0.03557 -1.20409 D44 -0.97766 0.00004 -0.00120 -0.02817 -0.02937 -1.00703 D45 2.97766 -0.00023 -0.00167 -0.03420 -0.03588 2.94177 D46 -2.94668 -0.00018 -0.00145 -0.03567 -0.03708 -2.98376 D47 1.00864 -0.00045 -0.00193 -0.04170 -0.04360 0.96504 Item Value Threshold Converged? Maximum Force 0.003049 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.081051 0.001800 NO RMS Displacement 0.016851 0.001200 NO Predicted change in Energy=-1.624874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582753 -1.437496 0.087149 2 6 0 -0.503915 -0.610471 0.614183 3 6 0 -0.628166 0.839322 0.478262 4 6 0 -1.812900 1.362124 -0.201755 5 6 0 -2.787383 0.543969 -0.662010 6 6 0 -2.668311 -0.890759 -0.510729 7 1 0 -1.483751 -2.517940 0.193902 8 1 0 -1.880307 2.444436 -0.319194 9 1 0 -3.672634 0.933153 -1.160998 10 1 0 -3.476349 -1.511913 -0.896808 11 8 0 1.916342 0.787982 -0.441055 12 6 0 0.652919 -1.192274 1.092219 13 1 0 1.310191 -0.678420 1.789324 14 1 0 0.741959 -2.270441 1.164804 15 6 0 0.377048 1.682452 0.851424 16 1 0 1.202037 1.403443 1.497768 17 1 0 0.381461 2.733017 0.589846 18 8 0 1.518170 -1.426627 -1.739082 19 16 0 1.967949 -0.652065 -0.622988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457953 0.000000 3 C 2.499621 1.461442 0.000000 4 C 2.823881 2.504062 1.462648 0.000000 5 C 2.436919 2.859305 2.459608 1.353082 0.000000 6 C 1.354554 2.455321 2.851925 2.429542 1.447587 7 H 1.090210 2.185212 3.476219 3.914049 3.436179 8 H 3.914467 3.478233 2.186363 1.090750 2.133562 9 H 3.397860 3.946495 3.459012 2.136065 1.088175 10 H 2.135279 3.454137 3.940974 3.392676 2.180930 11 O 4.180360 2.987782 2.705974 3.780760 4.715230 12 C 2.463437 1.380318 2.479013 3.778833 4.234092 13 H 3.441325 2.162534 2.789203 4.228701 4.928832 14 H 2.694331 2.147297 3.466873 4.646538 4.869744 15 C 3.762846 2.467767 1.364028 2.451055 3.687852 16 H 4.220880 2.783315 2.169623 3.461203 4.617229 17 H 4.637243 3.458814 2.148925 2.705772 4.049772 18 O 3.598745 3.208239 3.828563 4.608311 4.856040 19 S 3.705223 2.764495 3.190109 4.304556 4.903590 6 7 8 9 10 6 C 0.000000 7 H 2.132465 0.000000 8 H 3.432370 5.004568 0.000000 9 H 2.181323 4.305463 2.490994 0.000000 10 H 1.089869 2.484389 4.305078 2.467119 0.000000 11 O 4.882834 4.784654 4.144059 5.637024 5.880335 12 C 3.700125 2.670153 4.651342 5.320229 4.594480 13 H 4.600415 3.706119 4.937343 6.010833 5.551665 14 H 4.042385 2.440838 5.595408 5.929672 4.756021 15 C 4.213205 4.640927 2.654547 4.583800 5.301788 16 H 4.927171 4.928566 3.726373 5.572488 6.010041 17 H 4.862523 5.586442 2.454633 4.768716 5.925561 18 O 4.395752 3.733486 5.343300 5.731247 5.065760 19 S 4.643757 4.007871 4.948704 5.883753 5.518577 11 12 13 14 15 11 O 0.000000 12 C 2.805099 0.000000 13 H 2.737214 1.087203 0.000000 14 H 3.648548 1.084269 1.802067 0.000000 15 C 2.200000 2.897954 2.706312 3.982050 0.000000 16 H 2.155935 2.683980 2.104960 3.717520 1.084533 17 H 2.683612 3.966608 3.733522 5.049270 1.082650 18 O 2.597674 2.969822 3.612855 3.122031 4.204670 19 S 1.452411 2.227794 2.500518 2.705253 3.186663 16 17 18 19 16 H 0.000000 17 H 1.807051 0.000000 18 O 4.311199 4.900883 0.000000 19 S 3.051121 3.930227 1.431053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368425 -1.406842 -0.559201 2 6 0 0.460859 -0.306253 -0.860293 3 6 0 0.789889 1.013722 -0.326237 4 6 0 1.992423 1.136541 0.497272 5 6 0 2.802667 0.079135 0.734397 6 6 0 2.481982 -1.223228 0.189861 7 1 0 1.117252 -2.388041 -0.962584 8 1 0 2.212002 2.121707 0.910755 9 1 0 3.701595 0.171981 1.340559 10 1 0 3.162045 -2.046855 0.406576 11 8 0 -1.788309 1.125799 0.487782 12 6 0 -0.736020 -0.544022 -1.505447 13 1 0 -1.263044 0.237356 -2.047391 14 1 0 -0.979244 -1.533869 -1.875157 15 6 0 -0.052627 2.076299 -0.473445 16 1 0 -0.866161 2.118109 -1.189424 17 1 0 0.082007 3.004000 0.068196 18 8 0 -1.808495 -1.390816 1.131329 19 16 0 -2.064851 -0.282273 0.263384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6679977 0.8141348 0.6842725 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 341.0872245957 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= 0.999989 0.001433 0.001221 0.004338 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.465739956735E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600511 -0.000314946 -0.000236413 2 6 0.001839569 -0.000374626 0.001170553 3 6 -0.001298945 0.000522193 -0.000607680 4 6 0.000253542 -0.000152955 0.000090986 5 6 -0.000110981 0.000939251 -0.000250490 6 6 0.000196453 -0.000697210 0.000193801 7 1 0.000481639 0.000174598 0.000036833 8 1 0.000203284 -0.000134792 0.000246807 9 1 -0.000176738 -0.000182383 0.000007327 10 1 -0.000317966 0.000051161 -0.000174074 11 8 -0.000485847 0.001193874 0.000750788 12 6 -0.005017441 -0.000230613 0.004113351 13 1 -0.000059585 -0.000123606 0.000004737 14 1 0.000368866 -0.000421275 -0.000338117 15 6 0.001609867 -0.001129252 -0.000106828 16 1 -0.000368107 0.000027890 0.000294058 17 1 0.000108838 -0.000005236 -0.000541998 18 8 0.000070595 -0.000166136 0.000917740 19 16 0.003303468 0.001024062 -0.005571379 ------------------------------------------------------------------- Cartesian Forces: Max 0.005571379 RMS 0.001344517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005249062 RMS 0.000626873 Search for a local minimum. Step number 18 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 16 17 18 DE= -2.04D-04 DEPred=-1.62D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 3.4875D+00 3.9922D-01 Trust test= 1.26D+00 RLast= 1.33D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00427 0.01372 0.01447 0.01636 0.01696 Eigenvalues --- 0.02066 0.02076 0.02118 0.02126 0.02135 Eigenvalues --- 0.02202 0.03331 0.04584 0.05054 0.05572 Eigenvalues --- 0.07429 0.08074 0.09600 0.10104 0.11307 Eigenvalues --- 0.12857 0.15550 0.16000 0.16008 0.16098 Eigenvalues --- 0.17210 0.20674 0.21589 0.22031 0.23341 Eigenvalues --- 0.24487 0.31853 0.32336 0.32453 0.32771 Eigenvalues --- 0.33604 0.34869 0.35009 0.35095 0.35187 Eigenvalues --- 0.37332 0.41858 0.45557 0.45667 0.46862 Eigenvalues --- 0.50811 0.56226 0.66486 0.896371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-2.41828994D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38694 -0.38694 Iteration 1 RMS(Cart)= 0.00943879 RMS(Int)= 0.00006791 Iteration 2 RMS(Cart)= 0.00006425 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75513 0.00037 0.00083 0.00209 0.00292 2.75805 R2 2.55974 0.00026 -0.00209 0.00267 0.00058 2.56032 R3 2.06020 -0.00013 -0.00038 0.00003 -0.00035 2.05985 R4 2.76173 0.00000 -0.00124 0.00071 -0.00053 2.76120 R5 2.60842 -0.00148 -0.00086 -0.00293 -0.00379 2.60464 R6 2.76400 -0.00041 -0.00016 -0.00042 -0.00057 2.76343 R7 2.57764 0.00045 0.00167 -0.00093 0.00074 2.57838 R8 2.55695 0.00018 -0.00077 0.00110 0.00033 2.55729 R9 2.06122 -0.00017 -0.00024 -0.00044 -0.00069 2.06053 R10 2.73554 0.00077 -0.00015 0.00257 0.00241 2.73795 R11 2.05635 0.00008 0.00000 0.00022 0.00023 2.05658 R12 2.05955 0.00027 -0.00038 0.00101 0.00063 2.06018 R13 4.15740 -0.00059 0.00000 0.00000 0.00000 4.15740 R14 2.74466 0.00049 -0.00001 0.00090 0.00089 2.74554 R15 2.05452 -0.00009 -0.00048 -0.00040 -0.00088 2.05364 R16 2.04897 0.00043 0.00059 0.00132 0.00191 2.05088 R17 4.20992 0.00525 0.00000 0.00000 0.00000 4.20992 R18 2.04947 -0.00011 -0.00034 -0.00066 -0.00100 2.04847 R19 2.04591 0.00013 -0.00019 0.00021 0.00002 2.04593 R20 2.70430 -0.00065 -0.00056 -0.00064 -0.00120 2.70310 A1 2.12189 0.00002 0.00083 -0.00018 0.00065 2.12253 A2 2.04831 -0.00049 -0.00092 -0.00335 -0.00427 2.04404 A3 2.11298 0.00046 0.00009 0.00353 0.00363 2.11661 A4 2.05578 -0.00014 -0.00141 -0.00114 -0.00256 2.05322 A5 2.10164 0.00006 -0.00135 0.00075 -0.00059 2.10104 A6 2.11953 0.00008 0.00291 -0.00024 0.00267 2.12220 A7 2.05634 0.00030 0.00111 0.00194 0.00304 2.05938 A8 2.12362 -0.00047 0.00102 -0.00518 -0.00415 2.11947 A9 2.09806 0.00017 -0.00183 0.00271 0.00088 2.09894 A10 2.12395 0.00011 -0.00038 -0.00011 -0.00049 2.12345 A11 2.04293 -0.00035 -0.00052 -0.00180 -0.00232 2.04060 A12 2.11630 0.00023 0.00090 0.00190 0.00280 2.11911 A13 2.09960 -0.00018 -0.00018 -0.00058 -0.00077 2.09883 A14 2.12424 0.00032 0.00041 0.00209 0.00251 2.12674 A15 2.05931 -0.00015 -0.00022 -0.00151 -0.00173 2.05757 A16 2.10841 -0.00011 0.00012 0.00006 0.00018 2.10859 A17 2.11822 0.00031 0.00005 0.00219 0.00225 2.12047 A18 2.05654 -0.00020 -0.00018 -0.00226 -0.00243 2.05411 A19 2.09621 0.00009 0.00368 -0.00331 0.00027 2.09648 A20 2.12882 -0.00002 -0.00043 0.00068 0.00023 2.12905 A21 2.10730 0.00018 -0.00164 0.00112 -0.00054 2.10676 A22 1.69700 -0.00001 0.00253 -0.00022 0.00226 1.69925 A23 1.95779 -0.00004 0.00324 0.00005 0.00330 1.96110 A24 1.59299 -0.00009 0.00189 0.00213 0.00401 1.59700 A25 1.81748 -0.00017 -0.00711 -0.00609 -0.01317 1.80430 A26 1.67457 0.00078 -0.00224 0.00236 0.00008 1.67465 A27 2.17075 0.00011 -0.00216 -0.00096 -0.00313 2.16762 A28 2.13732 -0.00027 -0.00053 -0.00158 -0.00215 2.13517 A29 1.28001 0.00035 0.00739 0.00621 0.01364 1.29365 A30 1.82320 -0.00097 -0.00501 -0.00790 -0.01292 1.81028 A31 1.97200 0.00015 0.00270 0.00248 0.00525 1.97725 A32 1.69412 -0.00076 0.00070 0.00032 0.00091 1.69503 A33 2.24359 0.00083 0.00375 0.00382 0.00760 2.25118 A34 1.85844 -0.00045 -0.00465 -0.00495 -0.00955 1.84889 D1 0.00033 -0.00020 -0.00194 -0.00627 -0.00822 -0.00789 D2 -3.02317 -0.00017 -0.00358 -0.00034 -0.00392 -3.02709 D3 -3.13968 -0.00017 -0.00170 -0.00791 -0.00961 3.13390 D4 0.12000 -0.00014 -0.00333 -0.00198 -0.00530 0.11470 D5 0.01304 0.00002 0.00062 0.00265 0.00328 0.01632 D6 -3.13344 0.00006 0.00074 0.00191 0.00266 -3.13078 D7 -3.13019 -0.00001 0.00036 0.00435 0.00472 -3.12547 D8 0.00651 0.00003 0.00049 0.00361 0.00410 0.01061 D9 -0.02159 0.00025 0.00330 0.00462 0.00793 -0.01366 D10 -3.05436 0.00028 0.00030 0.00997 0.01027 -3.04409 D11 3.00063 0.00022 0.00463 -0.00131 0.00333 3.00396 D12 -0.03214 0.00025 0.00164 0.00403 0.00568 -0.02646 D13 -2.76084 0.00007 0.00687 -0.00808 -0.00122 -2.76205 D14 -0.09525 0.00034 0.01063 -0.00344 0.00720 -0.08804 D15 1.84578 0.00019 0.00307 -0.01062 -0.00750 1.83829 D16 0.50323 0.00011 0.00549 -0.00187 0.00363 0.50686 D17 -3.11436 0.00038 0.00925 0.00278 0.01205 -3.10231 D18 -1.17333 0.00023 0.00169 -0.00440 -0.00265 -1.17599 D19 0.03135 -0.00014 -0.00360 0.00051 -0.00310 0.02824 D20 -3.11459 -0.00011 -0.00267 -0.00327 -0.00593 -3.12053 D21 3.06578 -0.00021 -0.00046 -0.00526 -0.00575 3.06003 D22 -0.08016 -0.00018 0.00048 -0.00904 -0.00858 -0.08874 D23 0.99264 0.00070 -0.00136 0.00167 0.00028 0.99292 D24 -0.29644 -0.00024 -0.00902 -0.00757 -0.01658 -0.31302 D25 2.93580 -0.00003 -0.00942 -0.00697 -0.01640 2.91941 D26 -2.03757 0.00073 -0.00462 0.00720 0.00255 -2.03502 D27 2.95654 -0.00021 -0.01228 -0.00204 -0.01430 2.94223 D28 -0.09441 -0.00001 -0.01268 -0.00144 -0.01412 -0.10853 D29 -0.01882 -0.00003 0.00235 -0.00425 -0.00192 -0.02074 D30 3.13304 0.00000 0.00148 -0.00366 -0.00219 3.13085 D31 3.12730 -0.00006 0.00138 -0.00031 0.00105 3.12835 D32 -0.00403 -0.00003 0.00050 0.00028 0.00078 -0.00325 D33 -0.00391 0.00009 -0.00079 0.00275 0.00197 -0.00194 D34 -3.14077 0.00006 -0.00091 0.00345 0.00255 -3.13822 D35 3.12779 0.00007 0.00006 0.00220 0.00226 3.13005 D36 -0.00907 0.00004 -0.00006 0.00291 0.00284 -0.00623 D37 -0.67290 -0.00010 -0.00819 -0.00790 -0.01609 -0.68899 D38 1.49393 -0.00024 -0.01038 -0.01007 -0.02036 1.47357 D39 -2.86750 0.00020 -0.00508 -0.00464 -0.00984 -2.87734 D40 -0.26565 0.00032 0.01107 0.00468 0.01579 -0.24986 D41 1.78796 -0.00059 0.00737 0.00021 0.00755 1.79551 D42 1.13029 0.00008 -0.01124 0.00012 -0.01112 1.11918 D43 -1.20409 -0.00026 -0.01376 -0.00214 -0.01590 -1.21998 D44 -1.00703 0.00012 -0.01136 -0.00089 -0.01227 -1.01930 D45 2.94177 -0.00022 -0.01388 -0.00315 -0.01705 2.92473 D46 -2.98376 0.00021 -0.01435 -0.00074 -0.01506 -2.99883 D47 0.96504 -0.00012 -0.01687 -0.00300 -0.01984 0.94520 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.046298 0.001800 NO RMS Displacement 0.009443 0.001200 NO Predicted change in Energy=-4.722759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579281 -1.435772 0.081407 2 6 0 -0.502881 -0.607690 0.615988 3 6 0 -0.630998 0.841469 0.479883 4 6 0 -1.817083 1.365166 -0.196429 5 6 0 -2.791010 0.546850 -0.658093 6 6 0 -2.667151 -0.889431 -0.513320 7 1 0 -1.471428 -2.515870 0.180967 8 1 0 -1.885028 2.447881 -0.306230 9 1 0 -3.679601 0.933870 -1.153076 10 1 0 -3.474749 -1.509437 -0.903088 11 8 0 1.909277 0.787717 -0.451855 12 6 0 0.652038 -1.188766 1.093757 13 1 0 1.306772 -0.677063 1.794102 14 1 0 0.745007 -2.268324 1.154896 15 6 0 0.377627 1.682842 0.849222 16 1 0 1.195660 1.403098 1.503159 17 1 0 0.387823 2.730130 0.574937 18 8 0 1.525857 -1.451127 -1.721623 19 16 0 1.970755 -0.654050 -0.620340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459498 0.000000 3 C 2.498770 1.461164 0.000000 4 C 2.824712 2.505855 1.462346 0.000000 5 C 2.438430 2.862129 2.459155 1.353259 0.000000 6 C 1.354862 2.457393 2.851032 2.430276 1.448863 7 H 1.090026 2.183684 3.473816 3.914632 3.438834 8 H 3.914908 3.478121 2.184290 1.090387 2.135072 9 H 3.398602 3.949372 3.459635 2.137794 1.088295 10 H 2.137161 3.457274 3.940341 3.392723 2.180788 11 O 4.171128 2.984285 2.706293 3.779478 4.710972 12 C 2.462651 1.378315 2.478886 3.779379 4.235083 13 H 3.440678 2.160465 2.790710 4.229820 4.929812 14 H 2.692180 2.146009 3.466965 4.646788 4.869862 15 C 3.760955 2.465001 1.364421 2.451746 3.688189 16 H 4.216736 2.777658 2.167764 3.459286 4.614945 17 H 4.633337 3.454863 2.148039 2.705503 4.048711 18 O 3.590687 3.208051 3.841178 4.629576 4.874254 19 S 3.702201 2.765778 3.196277 4.313311 4.911008 6 7 8 9 10 6 C 0.000000 7 H 2.134735 0.000000 8 H 3.433985 5.004723 0.000000 9 H 2.181460 4.307715 2.495971 0.000000 10 H 1.090202 2.490257 4.306254 2.464590 0.000000 11 O 4.874454 4.768996 4.144165 5.634592 5.870969 12 C 3.699907 2.665239 4.649932 5.321366 4.595715 13 H 4.600148 3.701596 4.936016 6.012061 5.552533 14 H 4.040683 2.433598 5.594155 5.929413 4.755791 15 C 4.212337 4.636243 2.653292 4.585985 5.301135 16 H 4.923737 4.921368 3.722378 5.571708 6.007130 17 H 4.859876 5.579654 2.453971 4.770380 5.922664 18 O 4.399638 3.706378 5.370264 5.753976 5.067491 19 S 4.645108 3.994633 4.958599 5.893371 5.519525 11 12 13 14 15 11 O 0.000000 12 C 2.806431 0.000000 13 H 2.748256 1.086738 0.000000 14 H 3.643702 1.085278 1.804516 0.000000 15 C 2.200000 2.895035 2.706521 3.979964 0.000000 16 H 2.170258 2.679719 2.103345 3.715335 1.084006 17 H 2.672469 3.961909 3.733602 5.044648 1.082658 18 O 2.602258 2.959520 3.606591 3.090615 4.213008 19 S 1.452879 2.227794 2.504183 2.694402 3.187276 16 17 18 19 16 H 0.000000 17 H 1.809754 0.000000 18 O 4.319126 4.904306 0.000000 19 S 3.056448 3.922631 1.430417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357790 -1.412271 -0.552370 2 6 0 0.458341 -0.304821 -0.860074 3 6 0 0.798051 1.012553 -0.327043 4 6 0 2.003733 1.131610 0.491865 5 6 0 2.808399 0.069969 0.730066 6 6 0 2.475428 -1.233561 0.192344 7 1 0 1.092281 -2.392607 -0.948099 8 1 0 2.229625 2.118279 0.897331 9 1 0 3.711618 0.157255 1.330867 10 1 0 3.151200 -2.060195 0.412686 11 8 0 -1.775734 1.131327 0.500934 12 6 0 -0.738367 -0.536828 -1.503357 13 1 0 -1.259757 0.245204 -2.048863 14 1 0 -0.991625 -1.529438 -1.861705 15 6 0 -0.043316 2.077005 -0.470879 16 1 0 -0.850138 2.122556 -1.193397 17 1 0 0.089361 2.998783 0.081270 18 8 0 -1.823923 -1.397753 1.111818 19 16 0 -2.068479 -0.271897 0.264037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6696792 0.8139732 0.6827757 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 341.0712889310 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= 0.999997 -0.000989 -0.000063 0.002229 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.470829594241E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477019 0.000358253 -0.000194439 2 6 -0.000943302 -0.000049873 -0.000255357 3 6 -0.000698125 0.000500498 -0.000273454 4 6 0.000011245 -0.000609640 0.000017595 5 6 0.000202163 0.000276881 0.000036388 6 6 0.000615517 -0.000233464 0.000308842 7 1 0.000036274 0.000080423 -0.000023515 8 1 -0.000021171 -0.000027416 0.000015509 9 1 0.000032996 -0.000070623 0.000091518 10 1 0.000005097 0.000002617 -0.000040824 11 8 -0.000606428 0.000568200 0.000835122 12 6 -0.003379157 -0.001532576 0.004449085 13 1 0.000134779 -0.000146215 0.000137393 14 1 0.000229169 -0.000093950 0.000186275 15 6 0.001250153 -0.001118811 -0.000631980 16 1 0.000097511 0.000158261 -0.000009203 17 1 0.000176189 0.000102494 -0.000099221 18 8 0.000054667 -0.000050227 0.000428499 19 16 0.003279444 0.001885168 -0.004978232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004978232 RMS 0.001191302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005465608 RMS 0.000607265 Search for a local minimum. Step number 19 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 16 17 18 19 DE= -5.09D-05 DEPred=-4.72D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 3.4875D+00 2.1837D-01 Trust test= 1.08D+00 RLast= 7.28D-02 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00426 0.01347 0.01453 0.01542 0.01674 Eigenvalues --- 0.02056 0.02070 0.02120 0.02130 0.02135 Eigenvalues --- 0.02207 0.03303 0.04660 0.05055 0.05502 Eigenvalues --- 0.07431 0.08072 0.09458 0.10188 0.11158 Eigenvalues --- 0.12938 0.15065 0.15973 0.16008 0.16101 Eigenvalues --- 0.17177 0.20572 0.21749 0.22055 0.23218 Eigenvalues --- 0.24887 0.31569 0.32292 0.32459 0.32725 Eigenvalues --- 0.33337 0.34869 0.34999 0.35039 0.35138 Eigenvalues --- 0.38377 0.41921 0.45480 0.46055 0.46772 Eigenvalues --- 0.53577 0.56995 0.65993 0.894661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-6.67429846D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03194 0.01973 -0.05167 Iteration 1 RMS(Cart)= 0.00212294 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75805 -0.00025 0.00020 -0.00030 -0.00010 2.75795 R2 2.56032 -0.00075 -0.00026 -0.00136 -0.00162 2.55870 R3 2.05985 -0.00008 -0.00006 -0.00022 -0.00028 2.05957 R4 2.76120 0.00007 -0.00018 0.00030 0.00012 2.76131 R5 2.60464 0.00054 -0.00024 0.00128 0.00105 2.60568 R6 2.76343 -0.00037 -0.00004 -0.00087 -0.00090 2.76253 R7 2.57838 0.00057 0.00025 0.00057 0.00082 2.57920 R8 2.55729 -0.00036 -0.00009 -0.00068 -0.00077 2.55652 R9 2.06053 -0.00003 -0.00005 -0.00010 -0.00015 2.06038 R10 2.73795 -0.00006 0.00006 -0.00002 0.00004 2.73800 R11 2.05658 -0.00009 0.00001 -0.00026 -0.00025 2.05633 R12 2.06018 0.00001 -0.00003 0.00009 0.00005 2.06024 R13 4.15740 -0.00093 0.00000 0.00000 0.00000 4.15740 R14 2.74554 -0.00017 0.00003 -0.00109 -0.00107 2.74448 R15 2.05364 0.00010 -0.00009 0.00018 0.00008 2.05372 R16 2.05088 0.00012 0.00014 0.00036 0.00050 2.05138 R17 4.20992 0.00547 0.00000 0.00000 0.00000 4.20992 R18 2.04847 0.00003 -0.00008 -0.00011 -0.00018 2.04829 R19 2.04593 0.00013 -0.00003 0.00032 0.00029 2.04622 R20 2.70310 -0.00032 -0.00011 -0.00035 -0.00046 2.70263 A1 2.12253 0.00000 0.00013 -0.00002 0.00011 2.12264 A2 2.04404 -0.00003 -0.00026 -0.00050 -0.00076 2.04329 A3 2.11661 0.00003 0.00013 0.00052 0.00065 2.11726 A4 2.05322 0.00010 -0.00027 0.00014 -0.00013 2.05309 A5 2.10104 0.00024 -0.00020 0.00020 0.00000 2.10104 A6 2.12220 -0.00034 0.00047 -0.00060 -0.00012 2.12207 A7 2.05938 -0.00022 0.00025 -0.00043 -0.00019 2.05919 A8 2.11947 -0.00002 0.00000 -0.00111 -0.00110 2.11836 A9 2.09894 0.00024 -0.00022 0.00142 0.00121 2.10015 A10 2.12345 0.00009 -0.00007 0.00029 0.00022 2.12367 A11 2.04060 -0.00003 -0.00014 -0.00017 -0.00031 2.04029 A12 2.11911 -0.00006 0.00021 -0.00012 0.00009 2.11919 A13 2.09883 0.00002 -0.00005 -0.00003 -0.00008 2.09875 A14 2.12674 0.00004 0.00013 0.00045 0.00058 2.12732 A15 2.05757 -0.00005 -0.00008 -0.00042 -0.00050 2.05707 A16 2.10859 0.00002 0.00002 0.00006 0.00008 2.10868 A17 2.12047 0.00000 0.00008 0.00026 0.00034 2.12080 A18 2.05411 -0.00002 -0.00010 -0.00032 -0.00042 2.05369 A19 2.09648 0.00028 0.00050 -0.00243 -0.00195 2.09453 A20 2.12905 0.00008 -0.00005 0.00046 0.00041 2.12946 A21 2.10676 0.00018 -0.00024 0.00135 0.00111 2.10787 A22 1.69925 -0.00032 0.00041 0.00037 0.00077 1.70002 A23 1.96110 -0.00021 0.00054 -0.00201 -0.00147 1.95963 A24 1.59700 -0.00019 0.00038 0.00059 0.00097 1.59797 A25 1.80430 0.00042 -0.00137 -0.00063 -0.00199 1.80231 A26 1.67465 0.00079 -0.00030 0.00290 0.00260 1.67725 A27 2.16762 0.00022 -0.00039 0.00082 0.00043 2.16804 A28 2.13517 -0.00009 -0.00014 -0.00040 -0.00054 2.13463 A29 1.29365 0.00006 0.00142 0.00011 0.00154 1.29518 A30 1.81028 -0.00078 -0.00108 -0.00337 -0.00446 1.80582 A31 1.97725 -0.00014 0.00053 -0.00041 0.00013 1.97739 A32 1.69503 -0.00047 0.00012 0.00149 0.00160 1.69662 A33 2.25118 0.00043 0.00074 0.00156 0.00231 2.25350 A34 1.84889 -0.00012 -0.00093 -0.00203 -0.00295 1.84594 D1 -0.00789 -0.00017 -0.00052 -0.00137 -0.00189 -0.00979 D2 -3.02709 -0.00017 -0.00060 0.00100 0.00040 -3.02669 D3 3.13390 -0.00010 -0.00053 -0.00249 -0.00302 3.13087 D4 0.11470 -0.00010 -0.00061 -0.00011 -0.00073 0.11397 D5 0.01632 -0.00002 0.00019 -0.00036 -0.00017 0.01615 D6 -3.13078 0.00004 0.00018 -0.00043 -0.00025 -3.13103 D7 -3.12547 -0.00009 0.00020 0.00080 0.00100 -3.12447 D8 0.01061 -0.00004 0.00020 0.00073 0.00093 0.01154 D9 -0.01366 0.00025 0.00069 0.00177 0.00246 -0.01120 D10 -3.04409 0.00029 0.00037 0.00292 0.00329 -3.04079 D11 3.00396 0.00030 0.00073 -0.00058 0.00015 3.00411 D12 -0.02646 0.00033 0.00040 0.00058 0.00098 -0.02548 D13 -2.76205 0.00013 0.00088 -0.00060 0.00027 -2.76178 D14 -0.08804 0.00019 0.00165 -0.00162 0.00004 -0.08800 D15 1.83829 0.00055 0.00017 -0.00164 -0.00146 1.83682 D16 0.50686 0.00010 0.00085 0.00181 0.00266 0.50952 D17 -3.10231 0.00016 0.00162 0.00080 0.00242 -3.09989 D18 -1.17599 0.00052 0.00014 0.00077 0.00092 -1.17506 D19 0.02824 -0.00017 -0.00058 -0.00048 -0.00106 0.02718 D20 -3.12053 -0.00008 -0.00055 -0.00133 -0.00187 -3.12240 D21 3.06003 -0.00022 -0.00024 -0.00179 -0.00204 3.05799 D22 -0.08874 -0.00013 -0.00021 -0.00264 -0.00285 -0.09159 D23 0.99292 0.00059 -0.00017 -0.00057 -0.00075 0.99216 D24 -0.31302 0.00001 -0.00173 -0.00261 -0.00434 -0.31736 D25 2.91941 0.00016 -0.00178 -0.00280 -0.00458 2.91482 D26 -2.03502 0.00065 -0.00054 0.00073 0.00019 -2.03483 D27 2.94223 0.00007 -0.00210 -0.00130 -0.00340 2.93883 D28 -0.10853 0.00022 -0.00214 -0.00150 -0.00364 -0.11217 D29 -0.02074 -0.00002 0.00025 -0.00128 -0.00103 -0.02177 D30 3.13085 0.00003 0.00013 -0.00143 -0.00131 3.12954 D31 3.12835 -0.00011 0.00022 -0.00039 -0.00018 3.12817 D32 -0.00325 -0.00006 0.00009 -0.00055 -0.00046 -0.00370 D33 -0.00194 0.00011 -0.00004 0.00173 0.00169 -0.00025 D34 -3.13822 0.00006 -0.00004 0.00180 0.00176 -3.13646 D35 3.13005 0.00007 0.00008 0.00188 0.00196 3.13201 D36 -0.00623 0.00001 0.00008 0.00195 0.00203 -0.00420 D37 -0.68899 0.00000 -0.00161 0.00187 0.00026 -0.68873 D38 1.47357 0.00001 -0.00204 0.00193 -0.00009 1.47348 D39 -2.87734 0.00004 -0.00099 0.00223 0.00122 -2.87611 D40 -0.24986 0.00010 0.00198 -0.00223 -0.00024 -0.25010 D41 1.79551 -0.00028 0.00123 -0.00275 -0.00153 1.79398 D42 1.11918 0.00005 -0.00186 0.00208 0.00023 1.11940 D43 -1.21998 -0.00014 -0.00235 0.00045 -0.00189 -1.22187 D44 -1.01930 0.00004 -0.00191 0.00147 -0.00044 -1.01974 D45 2.92473 -0.00015 -0.00240 -0.00016 -0.00256 2.92217 D46 -2.99883 0.00025 -0.00240 0.00348 0.00108 -2.99775 D47 0.94520 0.00006 -0.00289 0.00184 -0.00104 0.94416 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.009648 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-6.638416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579552 -1.435236 0.080242 2 6 0 -0.504074 -0.607171 0.616559 3 6 0 -0.632105 0.842019 0.480052 4 6 0 -1.818342 1.365215 -0.195347 5 6 0 -2.791882 0.547070 -0.656938 6 6 0 -2.666796 -0.889317 -0.514063 7 1 0 -1.469809 -2.515175 0.177828 8 1 0 -1.886967 2.447943 -0.303796 9 1 0 -3.681459 0.933488 -1.150328 10 1 0 -3.473776 -1.509169 -0.905434 11 8 0 1.911250 0.788160 -0.452345 12 6 0 0.651604 -1.188308 1.094013 13 1 0 1.305822 -0.677638 1.795660 14 1 0 0.746587 -2.268031 1.153861 15 6 0 0.378440 1.682411 0.847966 16 1 0 1.195158 1.403250 1.503634 17 1 0 0.391070 2.728818 0.569832 18 8 0 1.525372 -1.453565 -1.717721 19 16 0 1.971065 -0.653273 -0.619412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459445 0.000000 3 C 2.498679 1.461225 0.000000 4 C 2.824093 2.505354 1.461867 0.000000 5 C 2.437769 2.861491 2.458532 1.352852 0.000000 6 C 1.354004 2.456680 2.850571 2.429891 1.448885 7 H 1.089878 2.183027 3.473304 3.913843 3.438322 8 H 3.914214 3.477523 2.183595 1.090307 2.134689 9 H 3.397524 3.948581 3.459056 2.137659 1.088164 10 H 2.136611 3.456760 3.939892 3.392163 2.180561 11 O 4.172870 2.987189 2.709413 3.782710 4.713750 12 C 2.463080 1.378868 2.479332 3.779361 4.234969 13 H 3.441221 2.161243 2.792086 4.230574 4.930145 14 H 2.693906 2.147395 3.468029 4.647548 4.870785 15 C 3.760699 2.464664 1.364852 2.452543 3.688452 16 H 4.216878 2.777784 2.168315 3.459647 4.614932 17 H 4.632752 3.454314 2.148245 2.706734 4.049218 18 O 3.587975 3.206852 3.841174 4.630720 4.875088 19 S 3.702414 2.766960 3.197064 4.314364 4.912016 6 7 8 9 10 6 C 0.000000 7 H 2.134223 0.000000 8 H 3.433606 5.003851 0.000000 9 H 2.181053 4.306817 2.496075 0.000000 10 H 1.090231 2.490259 4.305655 2.463672 0.000000 11 O 4.876089 4.768721 4.147699 5.637970 5.872097 12 C 3.699606 2.664651 4.649789 5.321140 4.595596 13 H 4.600144 3.701088 4.936687 6.012283 5.552649 14 H 4.041536 2.434365 5.594710 5.930144 4.756894 15 C 4.212170 4.635174 2.654179 4.586595 5.300959 16 H 4.923581 4.920758 3.722590 5.571856 6.007057 17 H 4.859657 5.578171 2.455925 4.771546 5.922328 18 O 4.397891 3.700166 5.372617 5.755958 5.065016 19 S 4.645059 3.992729 4.959997 5.894974 5.519118 11 12 13 14 15 11 O 0.000000 12 C 2.807910 0.000000 13 H 2.751115 1.086782 0.000000 14 H 3.643712 1.085543 1.803885 0.000000 15 C 2.200000 2.894165 2.707026 3.979334 0.000000 16 H 2.171860 2.679443 2.104191 3.715086 1.083908 17 H 2.668697 3.960621 3.734082 5.043409 1.082813 18 O 2.602962 2.956295 3.604735 3.084777 4.211004 19 S 1.452315 2.227794 2.505138 2.692821 3.185134 16 17 18 19 16 H 0.000000 17 H 1.809882 0.000000 18 O 4.318282 4.900190 0.000000 19 S 3.055920 3.917809 1.430172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358070 -1.412326 -0.550416 2 6 0 0.459354 -0.304889 -0.860047 3 6 0 0.798868 1.012736 -0.327345 4 6 0 2.004889 1.132145 0.490157 5 6 0 2.809464 0.071008 0.728605 6 6 0 2.475230 -1.233244 0.193366 7 1 0 1.090660 -2.392965 -0.943702 8 1 0 2.231477 2.119309 0.893808 9 1 0 3.713819 0.158436 1.327435 10 1 0 3.150523 -2.059833 0.415482 11 8 0 -1.777803 1.131667 0.501838 12 6 0 -0.738271 -0.537436 -1.502614 13 1 0 -1.259520 0.243527 -2.049872 14 1 0 -0.993544 -1.530431 -1.859266 15 6 0 -0.044869 2.075971 -0.470391 16 1 0 -0.850402 2.121833 -1.194179 17 1 0 0.085011 2.996568 0.084692 18 8 0 -1.823096 -1.399093 1.108973 19 16 0 -2.068578 -0.271301 0.264452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6706589 0.8139027 0.6825214 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 341.0752436978 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 0.000093 -0.000033 -0.000094 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.471623599287E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358277 -0.000039378 0.000214173 2 6 -0.000265959 -0.000187638 -0.000104286 3 6 0.000005711 0.000365217 0.000020411 4 6 0.000186160 -0.000130988 0.000101334 5 6 -0.000152670 0.000013713 -0.000114475 6 6 -0.000207207 0.000058800 -0.000109273 7 1 -0.000007801 -0.000058573 0.000013228 8 1 -0.000035370 0.000059130 -0.000014932 9 1 -0.000009135 -0.000001253 0.000034961 10 1 -0.000018579 -0.000021376 -0.000047105 11 8 -0.000839391 0.000935992 0.000949666 12 6 -0.003682338 -0.001405426 0.004347053 13 1 0.000063570 -0.000078324 0.000066635 14 1 0.000050639 0.000048397 0.000155548 15 6 0.000941536 -0.001136473 -0.000892503 16 1 0.000107530 0.000105230 -0.000057299 17 1 0.000126542 0.000061125 0.000011659 18 8 0.000031880 -0.000071071 0.000226009 19 16 0.003346602 0.001482895 -0.004800806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800806 RMS 0.001162864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422782 RMS 0.000588624 Search for a local minimum. Step number 20 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 16 17 18 19 20 DE= -7.94D-06 DEPred=-6.64D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 3.4875D+00 4.6121D-02 Trust test= 1.20D+00 RLast= 1.54D-02 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00415 0.01290 0.01451 0.01615 0.01733 Eigenvalues --- 0.02026 0.02070 0.02115 0.02130 0.02139 Eigenvalues --- 0.02209 0.03315 0.04750 0.05042 0.05320 Eigenvalues --- 0.07200 0.08013 0.08677 0.10104 0.10961 Eigenvalues --- 0.12992 0.13192 0.15948 0.16011 0.16115 Eigenvalues --- 0.16388 0.20481 0.21444 0.22007 0.22958 Eigenvalues --- 0.24123 0.31966 0.32289 0.32480 0.32827 Eigenvalues --- 0.33893 0.34869 0.34998 0.35085 0.35152 Eigenvalues --- 0.38841 0.41948 0.45455 0.46164 0.46938 Eigenvalues --- 0.56555 0.63340 0.67722 0.891661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.97504886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42918 -0.31615 -0.21353 0.10050 Iteration 1 RMS(Cart)= 0.00188050 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75795 -0.00013 0.00007 -0.00051 -0.00044 2.75751 R2 2.55870 0.00029 -0.00009 0.00029 0.00021 2.55890 R3 2.05957 0.00006 -0.00006 0.00014 0.00008 2.05965 R4 2.76131 0.00010 0.00031 -0.00023 0.00008 2.76140 R5 2.60568 -0.00013 0.00024 -0.00026 -0.00002 2.60567 R6 2.76253 -0.00003 -0.00041 -0.00010 -0.00052 2.76201 R7 2.57920 0.00013 0.00000 0.00003 0.00003 2.57922 R8 2.55652 0.00018 -0.00009 0.00037 0.00028 2.55680 R9 2.06038 0.00006 -0.00008 0.00025 0.00018 2.06056 R10 2.73800 0.00006 0.00033 -0.00004 0.00029 2.73828 R11 2.05633 -0.00001 -0.00008 -0.00005 -0.00013 2.05620 R12 2.06024 0.00004 0.00019 -0.00005 0.00015 2.06039 R13 4.15740 -0.00110 0.00000 0.00000 0.00000 4.15740 R14 2.74448 0.00017 -0.00035 0.00062 0.00026 2.74474 R15 2.05372 0.00004 0.00006 0.00009 0.00015 2.05387 R16 2.05138 -0.00004 0.00028 -0.00022 0.00005 2.05143 R17 4.20992 0.00542 0.00000 0.00000 0.00000 4.20992 R18 2.04829 0.00002 -0.00010 0.00005 -0.00005 2.04824 R19 2.04622 0.00006 0.00018 0.00018 0.00036 2.04658 R20 2.70263 -0.00014 -0.00019 -0.00019 -0.00038 2.70226 A1 2.12264 -0.00004 -0.00010 -0.00021 -0.00031 2.12233 A2 2.04329 0.00003 -0.00057 0.00044 -0.00013 2.04316 A3 2.11726 0.00001 0.00067 -0.00023 0.00044 2.11770 A4 2.05309 0.00015 0.00002 0.00063 0.00065 2.05374 A5 2.10104 0.00014 0.00028 0.00033 0.00061 2.10165 A6 2.12207 -0.00029 -0.00051 -0.00077 -0.00128 2.12079 A7 2.05919 -0.00011 -0.00003 -0.00038 -0.00040 2.05879 A8 2.11836 0.00010 -0.00121 -0.00006 -0.00127 2.11709 A9 2.10015 0.00001 0.00109 0.00060 0.00169 2.10184 A10 2.12367 0.00008 0.00014 0.00010 0.00023 2.12391 A11 2.04029 -0.00001 -0.00026 0.00035 0.00009 2.04038 A12 2.11919 -0.00007 0.00012 -0.00044 -0.00032 2.11887 A13 2.09875 -0.00003 -0.00007 0.00001 -0.00006 2.09869 A14 2.12732 0.00001 0.00043 -0.00015 0.00028 2.12760 A15 2.05707 0.00001 -0.00035 0.00015 -0.00021 2.05686 A16 2.10868 -0.00005 0.00002 -0.00011 -0.00008 2.10859 A17 2.12080 0.00003 0.00038 -0.00011 0.00028 2.12108 A18 2.05369 0.00002 -0.00041 0.00021 -0.00020 2.05349 A19 2.09453 0.00030 -0.00176 -0.00126 -0.00299 2.09154 A20 2.12946 0.00004 0.00031 0.00013 0.00044 2.12990 A21 2.10787 0.00009 0.00084 0.00012 0.00096 2.10884 A22 1.70002 -0.00031 -0.00007 0.00028 0.00023 1.70025 A23 1.95963 -0.00011 -0.00110 -0.00094 -0.00205 1.95758 A24 1.59797 -0.00016 0.00038 0.00046 0.00084 1.59880 A25 1.80231 0.00045 -0.00050 0.00084 0.00034 1.80265 A26 1.67725 0.00070 0.00171 0.00048 0.00220 1.67945 A27 2.16804 0.00014 0.00039 0.00062 0.00101 2.16905 A28 2.13463 -0.00002 -0.00034 0.00034 0.00001 2.13465 A29 1.29518 0.00006 0.00028 0.00014 0.00042 1.29560 A30 1.80582 -0.00070 -0.00207 -0.00083 -0.00290 1.80292 A31 1.97739 -0.00013 -0.00005 -0.00095 -0.00101 1.97637 A32 1.69662 -0.00060 0.00061 0.00071 0.00135 1.69797 A33 2.25350 0.00035 0.00088 0.00165 0.00252 2.25602 A34 1.84594 0.00002 -0.00114 -0.00147 -0.00262 1.84332 D1 -0.00979 -0.00014 -0.00124 0.00083 -0.00040 -0.01019 D2 -3.02669 -0.00019 0.00066 -0.00077 -0.00012 -3.02681 D3 3.13087 -0.00005 -0.00194 0.00075 -0.00119 3.12968 D4 0.11397 -0.00010 -0.00005 -0.00085 -0.00090 0.11307 D5 0.01615 -0.00002 0.00014 -0.00132 -0.00118 0.01497 D6 -3.13103 0.00003 0.00000 -0.00118 -0.00118 -3.13221 D7 -3.12447 -0.00011 0.00087 -0.00123 -0.00036 -3.12483 D8 0.01154 -0.00006 0.00073 -0.00110 -0.00036 0.01118 D9 -0.01120 0.00023 0.00110 0.00061 0.00170 -0.00950 D10 -3.04079 0.00024 0.00250 -0.00106 0.00143 -3.03936 D11 3.00411 0.00032 -0.00076 0.00232 0.00156 3.00567 D12 -0.02548 0.00032 0.00064 0.00065 0.00129 -0.02420 D13 -2.76178 0.00013 -0.00180 0.00216 0.00036 -2.76143 D14 -0.08800 0.00016 -0.00193 0.00014 -0.00180 -0.08980 D15 1.83682 0.00052 -0.00227 0.00140 -0.00088 1.83594 D16 0.50952 0.00004 0.00013 0.00038 0.00051 0.51002 D17 -3.09989 0.00007 0.00000 -0.00163 -0.00164 -3.10154 D18 -1.17506 0.00043 -0.00034 -0.00037 -0.00073 -1.17580 D19 0.02718 -0.00017 0.00013 -0.00163 -0.00150 0.02568 D20 -3.12240 -0.00008 -0.00078 -0.00087 -0.00165 -3.12405 D21 3.05799 -0.00017 -0.00140 -0.00003 -0.00143 3.05656 D22 -0.09159 -0.00008 -0.00232 0.00074 -0.00158 -0.09317 D23 0.99216 0.00062 0.00006 0.00057 0.00064 0.99281 D24 -0.31736 0.00008 -0.00139 0.00011 -0.00128 -0.31864 D25 2.91482 0.00024 -0.00137 0.00001 -0.00136 2.91347 D26 -2.03483 0.00063 0.00157 -0.00108 0.00050 -2.03433 D27 2.93883 0.00010 0.00012 -0.00153 -0.00142 2.93742 D28 -0.11217 0.00026 0.00014 -0.00163 -0.00150 -0.11366 D29 -0.02177 0.00001 -0.00127 0.00121 -0.00005 -0.02182 D30 3.12954 0.00004 -0.00119 0.00035 -0.00084 3.12870 D31 3.12817 -0.00009 -0.00032 0.00041 0.00010 3.12827 D32 -0.00370 -0.00005 -0.00024 -0.00045 -0.00069 -0.00439 D33 -0.00025 0.00009 0.00115 0.00028 0.00143 0.00119 D34 -3.13646 0.00004 0.00128 0.00015 0.00143 -3.13503 D35 3.13201 0.00006 0.00108 0.00111 0.00219 3.13420 D36 -0.00420 0.00000 0.00121 0.00098 0.00219 -0.00202 D37 -0.68873 0.00008 0.00042 -0.00165 -0.00123 -0.68996 D38 1.47348 0.00003 0.00035 -0.00114 -0.00080 1.47268 D39 -2.87611 0.00005 0.00073 -0.00195 -0.00119 -2.87730 D40 -0.25010 0.00014 -0.00119 0.00152 0.00031 -0.24979 D41 1.79398 -0.00022 -0.00172 0.00108 -0.00063 1.79335 D42 1.11940 0.00001 0.00176 -0.00024 0.00152 1.12092 D43 -1.22187 -0.00010 0.00097 -0.00181 -0.00085 -1.22273 D44 -1.01974 0.00003 0.00138 -0.00048 0.00090 -1.01884 D45 2.92217 -0.00007 0.00058 -0.00206 -0.00147 2.92069 D46 -2.99775 0.00013 0.00249 0.00027 0.00275 -2.99500 D47 0.94416 0.00003 0.00169 -0.00131 0.00038 0.94454 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006012 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-2.965965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579498 -1.435382 0.079148 2 6 0 -0.504850 -0.606984 0.615976 3 6 0 -0.632550 0.842304 0.479738 4 6 0 -1.819301 1.365307 -0.194314 5 6 0 -2.792769 0.547144 -0.656455 6 6 0 -2.666753 -0.889496 -0.515417 7 1 0 -1.468713 -2.515329 0.175916 8 1 0 -1.888917 2.448197 -0.301439 9 1 0 -3.683208 0.933453 -1.148225 10 1 0 -3.473108 -1.509266 -0.908421 11 8 0 1.912952 0.789351 -0.453925 12 6 0 0.651211 -1.186839 1.094039 13 1 0 1.304726 -0.675873 1.796253 14 1 0 0.747657 -2.266342 1.155983 15 6 0 0.379510 1.680991 0.847433 16 1 0 1.196074 1.401584 1.503142 17 1 0 0.394116 2.727447 0.568833 18 8 0 1.524185 -1.456300 -1.714540 19 16 0 1.970842 -0.652477 -0.619466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459211 0.000000 3 C 2.499007 1.461268 0.000000 4 C 2.824207 2.504852 1.461593 0.000000 5 C 2.437939 2.861060 2.458577 1.352999 0.000000 6 C 1.354113 2.456357 2.850868 2.430107 1.449037 7 H 1.089918 2.182766 3.473496 3.913990 3.438707 8 H 3.914431 3.477272 2.183480 1.090400 2.134710 9 H 3.397561 3.948077 3.459058 2.137895 1.088096 10 H 2.136940 3.456654 3.940258 3.392374 2.180635 11 O 4.175023 2.990018 2.711847 3.785345 4.716301 12 C 2.463298 1.378859 2.478473 3.778456 4.234610 13 H 3.441518 2.161565 2.791256 4.229458 4.929605 14 H 2.695500 2.147988 3.467847 4.647736 4.871884 15 C 3.760287 2.463837 1.364867 2.453500 3.689260 16 H 4.216626 2.777508 2.168874 3.460514 4.615712 17 H 4.632936 3.453808 2.148429 2.708695 4.051085 18 O 3.584774 3.204625 3.840565 4.631571 4.875390 19 S 3.702150 2.767207 3.196915 4.314787 4.912479 6 7 8 9 10 6 C 0.000000 7 H 2.134613 0.000000 8 H 3.433804 5.004101 0.000000 9 H 2.181002 4.307137 2.496192 0.000000 10 H 1.090310 2.491094 4.305763 2.463437 0.000000 11 O 4.878115 4.770039 4.150811 5.640906 5.873658 12 C 3.699682 2.664941 4.648988 5.320768 4.596065 13 H 4.600228 3.701493 4.935532 6.011602 5.553152 14 H 4.043202 2.436149 5.594862 5.931326 4.759180 15 C 4.212420 4.634217 2.655988 4.587716 5.301267 16 H 4.923927 4.919840 3.724121 5.572817 6.007491 17 H 4.860740 5.577743 2.459185 4.774021 5.923465 18 O 4.395807 3.694970 5.375055 5.757480 5.062171 19 S 4.644813 3.991664 4.961154 5.896019 5.518530 11 12 13 14 15 11 O 0.000000 12 C 2.809540 0.000000 13 H 2.753203 1.086863 0.000000 14 H 3.645131 1.085572 1.802737 0.000000 15 C 2.200000 2.891208 2.703904 3.976453 0.000000 16 H 2.172293 2.676597 2.100845 3.711506 1.083882 17 H 2.666293 3.957723 3.730732 5.040602 1.083006 18 O 2.604465 2.953440 3.603179 3.082056 4.209107 19 S 1.452454 2.227794 2.505984 2.693132 3.182641 16 17 18 19 16 H 0.000000 17 H 1.809415 0.000000 18 O 4.316090 4.898428 0.000000 19 S 3.053669 3.914334 1.429973 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358240 -1.412250 -0.549629 2 6 0 0.459948 -0.304849 -0.859517 3 6 0 0.798755 1.013139 -0.327145 4 6 0 2.005437 1.133125 0.488807 5 6 0 2.810350 0.072150 0.727666 6 6 0 2.475448 -1.232824 0.194196 7 1 0 1.090057 -2.393057 -0.942081 8 1 0 2.232803 2.120732 0.891186 9 1 0 3.715712 0.160129 1.324769 10 1 0 3.150387 -2.059405 0.417797 11 8 0 -1.779878 1.131979 0.503902 12 6 0 -0.737840 -0.536428 -1.502111 13 1 0 -1.258708 0.244637 -2.049749 14 1 0 -0.994068 -1.528519 -1.860677 15 6 0 -0.047182 2.074620 -0.470362 16 1 0 -0.852741 2.119906 -1.194118 17 1 0 0.080470 2.995530 0.085094 18 8 0 -1.821540 -1.401708 1.105511 19 16 0 -2.068219 -0.271389 0.265066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6712050 0.8139708 0.6823726 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 341.0754730643 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 -0.000117 -0.000054 -0.000203 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.471994372703E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237200 -0.000031886 0.000084332 2 6 -0.000069086 -0.000121869 0.000012504 3 6 0.000115359 0.000167290 0.000077506 4 6 0.000032768 -0.000018011 -0.000026150 5 6 -0.000012970 -0.000073924 0.000006851 6 6 -0.000167112 0.000108336 -0.000081756 7 1 -0.000047823 -0.000038800 0.000001994 8 1 -0.000020047 0.000025446 -0.000009268 9 1 0.000003264 0.000028596 0.000003495 10 1 0.000024089 -0.000009362 0.000000058 11 8 -0.001040892 0.000675504 0.000946072 12 6 -0.003577013 -0.001566595 0.004523895 13 1 0.000040692 -0.000002910 0.000002177 14 1 -0.000022816 0.000046485 0.000030394 15 6 0.000913075 -0.000769678 -0.001040533 16 1 0.000075292 0.000030697 -0.000061332 17 1 0.000058731 0.000000983 0.000046097 18 8 0.000013233 -0.000022815 0.000062433 19 16 0.003444056 0.001572516 -0.004578768 ------------------------------------------------------------------- Cartesian Forces: Max 0.004578768 RMS 0.001156035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005389329 RMS 0.000581425 Search for a local minimum. Step number 21 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 16 17 18 19 20 21 DE= -3.71D-06 DEPred=-2.97D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 3.4875D+00 3.3834D-02 Trust test= 1.25D+00 RLast= 1.13D-02 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00417 0.01423 0.01430 0.01553 0.01691 Eigenvalues --- 0.02029 0.02072 0.02106 0.02126 0.02140 Eigenvalues --- 0.02211 0.03412 0.04586 0.05079 0.05525 Eigenvalues --- 0.06529 0.07891 0.08218 0.10093 0.10692 Eigenvalues --- 0.12120 0.13094 0.15852 0.16012 0.16073 Eigenvalues --- 0.16144 0.20782 0.20936 0.21999 0.23047 Eigenvalues --- 0.24117 0.32045 0.32346 0.32448 0.32809 Eigenvalues --- 0.34246 0.34865 0.35020 0.35100 0.35429 Eigenvalues --- 0.38987 0.41924 0.45440 0.46508 0.46938 Eigenvalues --- 0.56273 0.64415 0.68195 0.890041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.46086868D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12197 -0.02805 -0.11167 -0.00556 0.02330 Iteration 1 RMS(Cart)= 0.00057476 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75751 -0.00005 -0.00017 0.00003 -0.00014 2.75737 R2 2.55890 0.00017 -0.00001 0.00022 0.00021 2.55911 R3 2.05965 0.00003 0.00001 0.00006 0.00008 2.05972 R4 2.76140 0.00016 0.00010 0.00036 0.00047 2.76186 R5 2.60567 -0.00013 0.00021 -0.00013 0.00008 2.60575 R6 2.76201 0.00002 -0.00013 0.00005 -0.00008 2.76193 R7 2.57922 0.00004 -0.00003 -0.00026 -0.00030 2.57893 R8 2.55680 0.00002 0.00000 -0.00003 -0.00003 2.55677 R9 2.06056 0.00003 0.00003 0.00007 0.00011 2.06066 R10 2.73828 -0.00003 0.00001 -0.00010 -0.00010 2.73819 R11 2.05620 0.00001 -0.00004 0.00002 -0.00002 2.05619 R12 2.06039 -0.00001 0.00004 -0.00005 -0.00002 2.06037 R13 4.15740 -0.00113 0.00000 0.00000 0.00000 4.15740 R14 2.74474 0.00001 -0.00008 -0.00023 -0.00032 2.74442 R15 2.05387 0.00002 0.00007 0.00007 0.00014 2.05401 R16 2.05143 -0.00005 -0.00002 -0.00010 -0.00012 2.05132 R17 4.20992 0.00539 0.00000 0.00000 0.00000 4.20992 R18 2.04824 0.00001 0.00001 0.00000 0.00002 2.04826 R19 2.04658 -0.00001 0.00008 -0.00003 0.00005 2.04663 R20 2.70226 -0.00004 -0.00003 -0.00013 -0.00017 2.70209 A1 2.12233 -0.00003 -0.00009 0.00007 -0.00002 2.12232 A2 2.04316 0.00006 0.00004 0.00019 0.00024 2.04339 A3 2.11770 -0.00003 0.00004 -0.00026 -0.00022 2.11747 A4 2.05374 0.00003 0.00020 -0.00010 0.00009 2.05384 A5 2.10165 0.00015 0.00017 -0.00037 -0.00021 2.10145 A6 2.12079 -0.00017 -0.00039 0.00038 -0.00001 2.12077 A7 2.05879 -0.00004 -0.00019 -0.00007 -0.00026 2.05853 A8 2.11709 0.00020 -0.00025 0.00032 0.00008 2.11717 A9 2.10184 -0.00016 0.00041 -0.00030 0.00011 2.10195 A10 2.12391 0.00003 0.00008 0.00011 0.00019 2.12410 A11 2.04038 0.00001 0.00005 -0.00001 0.00005 2.04043 A12 2.11887 -0.00003 -0.00014 -0.00011 -0.00024 2.11863 A13 2.09869 0.00002 0.00001 0.00001 0.00002 2.09871 A14 2.12760 -0.00004 0.00002 -0.00013 -0.00011 2.12749 A15 2.05686 0.00002 -0.00003 0.00012 0.00010 2.05696 A16 2.10859 0.00000 -0.00001 -0.00002 -0.00003 2.10856 A17 2.12108 -0.00002 0.00002 -0.00007 -0.00005 2.12103 A18 2.05349 0.00002 -0.00001 0.00009 0.00008 2.05358 A19 2.09154 0.00050 -0.00077 -0.00041 -0.00118 2.09036 A20 2.12990 -0.00001 0.00011 0.00022 0.00033 2.13024 A21 2.10884 0.00009 0.00033 -0.00014 0.00020 2.10903 A22 1.70025 -0.00042 -0.00009 0.00022 0.00014 1.70039 A23 1.95758 -0.00003 -0.00064 -0.00002 -0.00067 1.95692 A24 1.59880 -0.00015 0.00001 -0.00032 -0.00031 1.59850 A25 1.80265 0.00048 0.00052 -0.00005 0.00047 1.80312 A26 1.67945 0.00053 0.00065 0.00017 0.00082 1.68027 A27 2.16905 0.00003 0.00035 0.00012 0.00047 2.16952 A28 2.13465 0.00003 0.00002 0.00034 0.00036 2.13501 A29 1.29560 0.00009 -0.00049 -0.00044 -0.00093 1.29466 A30 1.80292 -0.00057 -0.00024 0.00001 -0.00023 1.80269 A31 1.97637 -0.00006 -0.00037 -0.00044 -0.00081 1.97556 A32 1.69797 -0.00062 0.00026 0.00104 0.00130 1.69928 A33 2.25602 0.00018 0.00016 0.00083 0.00099 2.25701 A34 1.84332 0.00017 -0.00015 -0.00075 -0.00091 1.84241 D1 -0.01019 -0.00014 0.00004 -0.00033 -0.00030 -0.01049 D2 -3.02681 -0.00018 0.00031 0.00050 0.00081 -3.02600 D3 3.12968 -0.00004 -0.00016 0.00003 -0.00012 3.12956 D4 0.11307 -0.00008 0.00012 0.00086 0.00098 0.11405 D5 0.01497 0.00000 -0.00026 0.00023 -0.00003 0.01494 D6 -3.13221 0.00005 -0.00026 -0.00005 -0.00031 -3.13252 D7 -3.12483 -0.00011 -0.00006 -0.00015 -0.00021 -3.12504 D8 0.01118 -0.00006 -0.00006 -0.00044 -0.00050 0.01068 D9 -0.00950 0.00021 0.00010 0.00017 0.00027 -0.00923 D10 -3.03936 0.00024 0.00028 0.00075 0.00103 -3.03833 D11 3.00567 0.00028 -0.00013 -0.00072 -0.00086 3.00481 D12 -0.02420 0.00031 0.00005 -0.00015 -0.00010 -0.02430 D13 -2.76143 0.00007 -0.00032 0.00000 -0.00033 -2.76175 D14 -0.08980 0.00020 -0.00098 0.00014 -0.00084 -0.09064 D15 1.83594 0.00052 -0.00030 0.00019 -0.00011 1.83583 D16 0.51002 0.00001 -0.00008 0.00090 0.00081 0.51084 D17 -3.10154 0.00014 -0.00074 0.00104 0.00029 -3.10124 D18 -1.17580 0.00047 -0.00006 0.00109 0.00103 -1.17477 D19 0.02568 -0.00015 -0.00001 0.00009 0.00008 0.02576 D20 -3.12405 -0.00006 -0.00011 -0.00007 -0.00018 -3.12423 D21 3.05656 -0.00016 -0.00024 -0.00044 -0.00067 3.05589 D22 -0.09317 -0.00007 -0.00034 -0.00059 -0.00093 -0.09410 D23 0.99281 0.00055 0.00008 0.00006 0.00014 0.99295 D24 -0.31864 0.00009 0.00027 0.00048 0.00075 -0.31789 D25 2.91347 0.00024 0.00026 0.00030 0.00057 2.91403 D26 -2.03433 0.00058 0.00031 0.00063 0.00094 -2.03338 D27 2.93742 0.00012 0.00050 0.00105 0.00155 2.93897 D28 -0.11366 0.00026 0.00049 0.00087 0.00136 -0.11230 D29 -0.02182 0.00000 -0.00021 -0.00021 -0.00042 -0.02224 D30 3.12870 0.00005 -0.00028 -0.00014 -0.00042 3.12829 D31 3.12827 -0.00009 -0.00011 -0.00004 -0.00015 3.12812 D32 -0.00439 -0.00004 -0.00017 0.00002 -0.00015 -0.00454 D33 0.00119 0.00008 0.00035 0.00005 0.00039 0.00158 D34 -3.13503 0.00003 0.00035 0.00032 0.00067 -3.13436 D35 3.13420 0.00003 0.00041 -0.00002 0.00039 3.13459 D36 -0.00202 -0.00002 0.00041 0.00026 0.00067 -0.00135 D37 -0.68996 0.00015 0.00065 -0.00059 0.00006 -0.68991 D38 1.47268 0.00003 0.00088 -0.00049 0.00038 1.47306 D39 -2.87730 0.00010 0.00045 -0.00102 -0.00056 -2.87786 D40 -0.24979 0.00011 -0.00093 0.00103 0.00010 -0.24969 D41 1.79335 -0.00017 -0.00080 0.00146 0.00066 1.79401 D42 1.12092 -0.00011 0.00108 -0.00138 -0.00030 1.12062 D43 -1.22273 -0.00007 0.00083 -0.00252 -0.00169 -1.22441 D44 -1.01884 -0.00003 0.00097 -0.00158 -0.00060 -1.01945 D45 2.92069 0.00001 0.00072 -0.00271 -0.00199 2.91870 D46 -2.99500 -0.00002 0.00157 -0.00146 0.00011 -2.99489 D47 0.94454 0.00002 0.00132 -0.00259 -0.00128 0.94326 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002321 0.001800 NO RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-6.573594D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579610 -1.435454 0.079292 2 6 0 -0.505249 -0.607094 0.616554 3 6 0 -0.632730 0.842450 0.480178 4 6 0 -1.819346 1.365217 -0.194203 5 6 0 -2.792815 0.547111 -0.656403 6 6 0 -2.666792 -0.889499 -0.515592 7 1 0 -1.469080 -2.515474 0.175979 8 1 0 -1.889159 2.448142 -0.301421 9 1 0 -3.683238 0.933584 -1.148050 10 1 0 -3.472815 -1.509309 -0.909185 11 8 0 1.913280 0.790280 -0.454492 12 6 0 0.651024 -1.187148 1.093986 13 1 0 1.304971 -0.676772 1.796339 14 1 0 0.747573 -2.266585 1.155839 15 6 0 0.379530 1.680950 0.847166 16 1 0 1.196962 1.401790 1.501914 17 1 0 0.394223 2.727551 0.569015 18 8 0 1.524403 -1.456752 -1.713399 19 16 0 1.970475 -0.651497 -0.619255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459138 0.000000 3 C 2.499228 1.461516 0.000000 4 C 2.824186 2.504833 1.461552 0.000000 5 C 2.437965 2.861043 2.458660 1.352985 0.000000 6 C 1.354222 2.456374 2.851072 2.430062 1.448985 7 H 1.089958 2.182886 3.473856 3.914011 3.438686 8 H 3.914470 3.477406 2.183520 1.090457 2.134601 9 H 3.397640 3.948054 3.459051 2.137808 1.088086 10 H 2.136999 3.456634 3.940455 3.392353 2.180634 11 O 4.176014 2.991500 2.712655 3.785604 4.716696 12 C 2.463126 1.378902 2.478720 3.778456 4.234565 13 H 3.441607 2.161861 2.791953 4.230051 4.930079 14 H 2.695462 2.148092 3.468120 4.647760 4.871904 15 C 3.760297 2.463973 1.364709 2.453404 3.689184 16 H 4.217008 2.777949 2.169004 3.460674 4.615964 17 H 4.633191 3.454153 2.148518 2.708938 4.051318 18 O 3.584562 3.204697 3.840747 4.631644 4.875559 19 S 3.702116 2.767382 3.196452 4.313994 4.911921 6 7 8 9 10 6 C 0.000000 7 H 2.134614 0.000000 8 H 3.433719 5.004184 0.000000 9 H 2.181009 4.307151 2.495874 0.000000 10 H 1.090300 2.490964 4.305666 2.463547 0.000000 11 O 4.878775 4.771358 4.150962 5.641150 5.874085 12 C 3.699627 2.664964 4.649196 5.320720 4.595926 13 H 4.600563 3.701588 4.936411 6.012063 5.553397 14 H 4.043257 2.436313 5.595052 5.931363 4.759145 15 C 4.212409 4.634418 2.656084 4.587540 5.301234 16 H 4.924320 4.920451 3.724381 5.572960 6.007888 17 H 4.860991 5.578144 2.459586 4.774130 5.923685 18 O 4.395751 3.694804 5.375341 5.757851 5.061788 19 S 4.644527 3.992161 4.960399 5.895471 5.518089 11 12 13 14 15 11 O 0.000000 12 C 2.810924 0.000000 13 H 2.754727 1.086936 0.000000 14 H 3.646431 1.085510 1.802343 0.000000 15 C 2.200000 2.891473 2.704852 3.976653 0.000000 16 H 2.171308 2.677135 2.102087 3.711966 1.083892 17 H 2.666106 3.958082 3.731649 5.040895 1.083032 18 O 2.604846 2.952438 3.602053 3.080880 4.208611 19 S 1.452287 2.227794 2.505719 2.693503 3.181479 16 17 18 19 16 H 0.000000 17 H 1.808960 0.000000 18 O 4.314709 4.898481 0.000000 19 S 3.051829 3.913377 1.429884 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358636 -1.412382 -0.549000 2 6 0 0.460345 -0.305351 -0.859866 3 6 0 0.798597 1.013237 -0.327944 4 6 0 2.005047 1.133669 0.488211 5 6 0 2.810256 0.073074 0.727674 6 6 0 2.475704 -1.232287 0.195070 7 1 0 1.090964 -2.393590 -0.940908 8 1 0 2.232329 2.121514 0.890207 9 1 0 3.715606 0.161790 1.324668 10 1 0 3.150498 -2.058713 0.419635 11 8 0 -1.780524 1.132329 0.504193 12 6 0 -0.737653 -0.537901 -1.501810 13 1 0 -1.259238 0.242298 -2.050142 14 1 0 -0.993699 -1.530184 -1.859785 15 6 0 -0.047904 2.074078 -0.471068 16 1 0 -0.854350 2.118904 -1.193880 17 1 0 0.079452 2.995569 0.083542 18 8 0 -1.821482 -1.401944 1.105034 19 16 0 -2.067731 -0.271093 0.265328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6711436 0.8140226 0.6823736 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 341.0719654040 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 0.000216 0.000009 -0.000096 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.472067390467E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073474 -0.000000754 0.000050992 2 6 0.000094422 -0.000030636 -0.000036362 3 6 0.000094390 -0.000069060 0.000021486 4 6 -0.000015804 0.000056254 0.000014621 5 6 -0.000012875 -0.000067498 0.000000269 6 6 -0.000064621 0.000035466 -0.000038970 7 1 -0.000028713 -0.000013682 0.000000515 8 1 -0.000003591 0.000009089 -0.000002532 9 1 -0.000002387 0.000022414 -0.000011124 10 1 0.000017538 -0.000008297 0.000010235 11 8 -0.001104548 0.000686448 0.000943839 12 6 -0.003616367 -0.001443681 0.004621753 13 1 -0.000003994 0.000018004 -0.000024151 14 1 -0.000035440 0.000010812 -0.000009254 15 6 0.001015662 -0.000643525 -0.000962703 16 1 0.000037497 0.000003235 -0.000021080 17 1 0.000025823 -0.000010574 0.000018749 18 8 -0.000001606 -0.000010659 0.000008275 19 16 0.003531139 0.001456644 -0.004584558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004621753 RMS 0.001163350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005414022 RMS 0.000582370 Search for a local minimum. Step number 22 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 16 17 18 19 20 21 22 DE= -7.30D-07 DEPred=-6.57D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.90D-03 DXMaxT set to 2.07D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00419 0.01363 0.01466 0.01677 0.01915 Eigenvalues --- 0.02001 0.02064 0.02107 0.02128 0.02143 Eigenvalues --- 0.02249 0.03301 0.04547 0.05090 0.05496 Eigenvalues --- 0.05794 0.07864 0.08163 0.09693 0.10561 Eigenvalues --- 0.11788 0.13029 0.15566 0.15985 0.16014 Eigenvalues --- 0.16144 0.20618 0.20828 0.22012 0.23021 Eigenvalues --- 0.24575 0.32134 0.32305 0.32431 0.32819 Eigenvalues --- 0.34377 0.34871 0.35020 0.35123 0.35249 Eigenvalues --- 0.39531 0.41940 0.45667 0.46329 0.47132 Eigenvalues --- 0.57247 0.64641 0.67213 0.890441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.16897692D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10965 -0.01983 -0.18276 0.08018 0.01276 Iteration 1 RMS(Cart)= 0.00034151 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75737 -0.00001 -0.00008 -0.00003 -0.00011 2.75726 R2 2.55911 0.00005 0.00018 -0.00009 0.00010 2.55921 R3 2.05972 0.00001 0.00005 -0.00001 0.00003 2.05976 R4 2.76186 0.00002 0.00005 -0.00007 -0.00002 2.76184 R5 2.60575 -0.00022 -0.00004 -0.00009 -0.00013 2.60562 R6 2.76193 0.00005 0.00004 0.00004 0.00008 2.76201 R7 2.57893 0.00011 -0.00012 0.00001 -0.00011 2.57882 R8 2.55677 0.00004 0.00009 -0.00003 0.00006 2.55683 R9 2.06066 0.00001 0.00005 -0.00001 0.00004 2.06071 R10 2.73819 -0.00001 -0.00002 -0.00006 -0.00007 2.73811 R11 2.05619 0.00001 0.00001 0.00003 0.00003 2.05622 R12 2.06037 -0.00001 0.00000 -0.00004 -0.00005 2.06032 R13 4.15740 -0.00111 0.00000 0.00000 0.00000 4.15740 R14 2.74442 0.00006 0.00008 -0.00011 -0.00003 2.74439 R15 2.05401 -0.00001 0.00003 -0.00004 0.00000 2.05401 R16 2.05132 -0.00001 -0.00008 0.00002 -0.00006 2.05126 R17 4.20992 0.00541 0.00000 0.00000 0.00000 4.20992 R18 2.04826 0.00001 0.00003 0.00004 0.00006 2.04832 R19 2.04663 -0.00001 0.00001 -0.00004 -0.00002 2.04661 R20 2.70209 0.00000 0.00001 -0.00005 -0.00004 2.70205 A1 2.12232 0.00000 -0.00005 0.00004 -0.00001 2.12231 A2 2.04339 0.00003 0.00014 0.00010 0.00024 2.04364 A3 2.11747 -0.00003 -0.00009 -0.00015 -0.00024 2.11724 A4 2.05384 0.00001 0.00011 -0.00004 0.00008 2.05391 A5 2.10145 0.00015 0.00004 0.00007 0.00011 2.10156 A6 2.12077 -0.00015 -0.00014 0.00003 -0.00011 2.12066 A7 2.05853 -0.00001 -0.00009 0.00003 -0.00005 2.05847 A8 2.11717 0.00019 0.00005 0.00008 0.00013 2.11730 A9 2.10195 -0.00017 0.00004 -0.00009 -0.00005 2.10189 A10 2.12410 0.00000 0.00003 -0.00004 -0.00001 2.12409 A11 2.04043 0.00000 0.00007 0.00002 0.00009 2.04052 A12 2.11863 0.00000 -0.00010 0.00002 -0.00008 2.11855 A13 2.09871 0.00000 0.00001 0.00001 0.00003 2.09873 A14 2.12749 -0.00002 -0.00007 -0.00010 -0.00017 2.12732 A15 2.05696 0.00002 0.00006 0.00008 0.00015 2.05710 A16 2.10856 0.00000 -0.00002 0.00000 -0.00002 2.10854 A17 2.12103 -0.00002 -0.00004 -0.00010 -0.00015 2.12089 A18 2.05358 0.00002 0.00006 0.00011 0.00017 2.05374 A19 2.09036 0.00056 -0.00022 -0.00012 -0.00034 2.09002 A20 2.13024 -0.00002 0.00004 0.00001 0.00004 2.13028 A21 2.10903 0.00007 0.00001 -0.00011 -0.00010 2.10893 A22 1.70039 -0.00039 -0.00006 -0.00012 -0.00019 1.70020 A23 1.95692 0.00000 -0.00016 0.00024 0.00008 1.95699 A24 1.59850 -0.00013 -0.00010 -0.00016 -0.00026 1.59824 A25 1.80312 0.00043 0.00043 -0.00001 0.00042 1.80354 A26 1.68027 0.00048 0.00004 -0.00014 -0.00010 1.68017 A27 2.16952 0.00000 0.00014 0.00003 0.00018 2.16970 A28 2.13501 0.00001 0.00012 0.00014 0.00025 2.13526 A29 1.29466 0.00012 -0.00038 -0.00010 -0.00048 1.29418 A30 1.80269 -0.00054 0.00029 -0.00012 0.00018 1.80287 A31 1.97556 -0.00002 -0.00026 -0.00014 -0.00040 1.97516 A32 1.69928 -0.00072 0.00010 0.00030 0.00041 1.69968 A33 2.25701 0.00017 0.00002 0.00026 0.00028 2.25729 A34 1.84241 0.00023 0.00006 -0.00036 -0.00030 1.84211 D1 -0.01049 -0.00012 0.00021 0.00024 0.00045 -0.01003 D2 -3.02600 -0.00019 0.00009 -0.00034 -0.00025 -3.02625 D3 3.12956 -0.00003 0.00028 0.00032 0.00060 3.13016 D4 0.11405 -0.00010 0.00016 -0.00026 -0.00010 0.11395 D5 0.01494 -0.00001 -0.00014 -0.00023 -0.00036 0.01458 D6 -3.13252 0.00004 -0.00015 -0.00005 -0.00020 -3.13273 D7 -3.12504 -0.00010 -0.00021 -0.00031 -0.00052 -3.12556 D8 0.01068 -0.00005 -0.00023 -0.00014 -0.00036 0.01032 D9 -0.00923 0.00020 -0.00015 -0.00002 -0.00016 -0.00939 D10 -3.03833 0.00021 -0.00020 -0.00021 -0.00040 -3.03874 D11 3.00481 0.00029 -0.00001 0.00057 0.00056 3.00537 D12 -0.02430 0.00030 -0.00006 0.00038 0.00032 -0.02398 D13 -2.76175 0.00008 -0.00001 0.00020 0.00018 -2.76157 D14 -0.09064 0.00021 -0.00035 0.00060 0.00025 -0.09040 D15 1.83583 0.00049 0.00014 0.00046 0.00060 1.83643 D16 0.51084 0.00000 -0.00016 -0.00040 -0.00056 0.51028 D17 -3.10124 0.00013 -0.00049 0.00000 -0.00049 -3.10173 D18 -1.17477 0.00041 -0.00001 -0.00013 -0.00014 -1.17491 D19 0.02576 -0.00015 0.00001 -0.00023 -0.00021 0.02555 D20 -3.12423 -0.00006 0.00008 -0.00014 -0.00006 -3.12428 D21 3.05589 -0.00014 0.00006 -0.00003 0.00003 3.05593 D22 -0.09410 -0.00005 0.00013 0.00006 0.00019 -0.09390 D23 0.99295 0.00055 0.00014 0.00005 0.00019 0.99314 D24 -0.31789 0.00008 0.00058 0.00028 0.00086 -0.31703 D25 2.91403 0.00023 0.00058 -0.00014 0.00043 2.91446 D26 -2.03338 0.00056 0.00010 -0.00015 -0.00005 -2.03343 D27 2.93897 0.00008 0.00054 0.00007 0.00061 2.93958 D28 -0.11230 0.00024 0.00053 -0.00035 0.00019 -0.11211 D29 -0.02224 0.00002 0.00007 0.00025 0.00032 -0.02192 D30 3.12829 0.00006 0.00003 0.00021 0.00024 3.12852 D31 3.12812 -0.00008 0.00000 0.00016 0.00015 3.12828 D32 -0.00454 -0.00004 -0.00005 0.00012 0.00007 -0.00447 D33 0.00158 0.00007 -0.00001 -0.00002 -0.00003 0.00155 D34 -3.13436 0.00002 0.00001 -0.00019 -0.00018 -3.13454 D35 3.13459 0.00003 0.00003 0.00002 0.00005 3.13464 D36 -0.00135 -0.00002 0.00004 -0.00015 -0.00011 -0.00145 D37 -0.68991 0.00014 0.00008 -0.00073 -0.00065 -0.69056 D38 1.47306 0.00001 0.00024 -0.00065 -0.00041 1.47265 D39 -2.87786 0.00012 -0.00016 -0.00079 -0.00094 -2.87880 D40 -0.24969 0.00014 -0.00014 0.00077 0.00063 -0.24906 D41 1.79401 -0.00016 0.00006 0.00070 0.00076 1.79477 D42 1.12062 -0.00011 0.00022 -0.00051 -0.00029 1.12033 D43 -1.22441 -0.00004 0.00012 -0.00080 -0.00068 -1.22510 D44 -1.01945 -0.00002 0.00021 -0.00048 -0.00027 -1.01971 D45 2.91870 0.00005 0.00011 -0.00076 -0.00066 2.91805 D46 -2.99489 -0.00005 0.00035 -0.00068 -0.00033 -2.99522 D47 0.94326 0.00003 0.00024 -0.00096 -0.00072 0.94254 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.442242D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3542 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4615 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3789 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.4616 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3647 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.353 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.449 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0881 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0903 -DE/DX = 0.0 ! ! R13 R(11,15) 2.2 -DE/DX = -0.0011 ! ! R14 R(11,19) 1.4523 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.0869 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0855 -DE/DX = 0.0 ! ! R17 R(12,19) 2.2278 -DE/DX = 0.0054 ! ! R18 R(15,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(15,17) 1.083 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4299 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.5998 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0778 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3224 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.6761 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4041 -DE/DX = 0.0001 ! ! A6 A(3,2,12) 121.5114 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 117.9449 -DE/DX = 0.0 ! ! A8 A(2,3,15) 121.3049 -DE/DX = 0.0002 ! ! A9 A(4,3,15) 120.4327 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 121.7019 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9078 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3885 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.247 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8961 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.855 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8118 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5261 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6613 -DE/DX = 0.0 ! ! A19 A(15,11,19) 119.7688 -DE/DX = 0.0006 ! ! A20 A(2,12,13) 122.0537 -DE/DX = 0.0 ! ! A21 A(2,12,14) 120.8386 -DE/DX = 0.0001 ! ! A22 A(2,12,19) 97.4251 -DE/DX = -0.0004 ! ! A23 A(13,12,14) 112.123 -DE/DX = 0.0 ! ! A24 A(13,12,19) 91.5871 -DE/DX = -0.0001 ! ! A25 A(14,12,19) 103.311 -DE/DX = 0.0004 ! ! A26 A(3,15,11) 96.2726 -DE/DX = 0.0005 ! ! A27 A(3,15,16) 124.3045 -DE/DX = 0.0 ! ! A28 A(3,15,17) 122.3268 -DE/DX = 0.0 ! ! A29 A(11,15,16) 74.1787 -DE/DX = 0.0001 ! ! A30 A(11,15,17) 103.2864 -DE/DX = -0.0005 ! ! A31 A(16,15,17) 113.1912 -DE/DX = 0.0 ! ! A32 A(11,19,12) 97.3614 -DE/DX = -0.0007 ! ! A33 A(11,19,18) 129.3171 -DE/DX = 0.0002 ! ! A34 A(12,19,18) 105.5624 -DE/DX = 0.0002 ! ! D1 D(6,1,2,3) -0.6009 -DE/DX = -0.0001 ! ! D2 D(6,1,2,12) -173.377 -DE/DX = -0.0002 ! ! D3 D(7,1,2,3) 179.3107 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 6.5346 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.8562 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4803 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.0516 -DE/DX = -0.0001 ! ! D8 D(7,1,6,10) 0.6119 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5286 -DE/DX = 0.0002 ! ! D10 D(1,2,3,15) -174.0837 -DE/DX = 0.0002 ! ! D11 D(12,2,3,4) 172.1628 -DE/DX = 0.0003 ! ! D12 D(12,2,3,15) -1.3923 -DE/DX = 0.0003 ! ! D13 D(1,2,12,13) -158.2367 -DE/DX = 0.0001 ! ! D14 D(1,2,12,14) -5.1936 -DE/DX = 0.0002 ! ! D15 D(1,2,12,19) 105.1851 -DE/DX = 0.0005 ! ! D16 D(3,2,12,13) 29.2688 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -177.688 -DE/DX = 0.0001 ! ! D18 D(3,2,12,19) -67.3094 -DE/DX = 0.0004 ! ! D19 D(2,3,4,5) 1.4759 -DE/DX = -0.0002 ! ! D20 D(2,3,4,8) -179.0051 -DE/DX = -0.0001 ! ! D21 D(15,3,4,5) 175.0896 -DE/DX = -0.0001 ! ! D22 D(15,3,4,8) -5.3913 -DE/DX = -0.0001 ! ! D23 D(2,3,15,11) 56.8918 -DE/DX = 0.0006 ! ! D24 D(2,3,15,16) -18.2135 -DE/DX = 0.0001 ! ! D25 D(2,3,15,17) 166.9618 -DE/DX = 0.0002 ! ! D26 D(4,3,15,11) -116.5043 -DE/DX = 0.0006 ! ! D27 D(4,3,15,16) 168.3904 -DE/DX = 0.0001 ! ! D28 D(4,3,15,17) -6.4344 -DE/DX = 0.0002 ! ! D29 D(3,4,5,6) -1.2742 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.2376 -DE/DX = 0.0001 ! ! D31 D(8,4,5,6) 179.2282 -DE/DX = -0.0001 ! ! D32 D(8,4,5,9) -0.26 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0904 -DE/DX = 0.0001 ! ! D34 D(4,5,6,10) -179.5858 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5989 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0772 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) -39.5287 -DE/DX = 0.0001 ! ! D38 D(19,11,15,16) 84.4001 -DE/DX = 0.0 ! ! D39 D(19,11,15,17) -164.8892 -DE/DX = 0.0001 ! ! D40 D(15,11,19,12) -14.3061 -DE/DX = 0.0001 ! ! D41 D(15,11,19,18) 102.7891 -DE/DX = -0.0002 ! ! D42 D(2,12,19,11) 64.2068 -DE/DX = -0.0001 ! ! D43 D(2,12,19,18) -70.1538 -DE/DX = 0.0 ! ! D44 D(13,12,19,11) -58.41 -DE/DX = 0.0 ! ! D45 D(13,12,19,18) 167.2294 -DE/DX = 0.0001 ! ! D46 D(14,12,19,11) -171.5948 -DE/DX = 0.0 ! ! D47 D(14,12,19,18) 54.0447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579610 -1.435454 0.079292 2 6 0 -0.505249 -0.607094 0.616554 3 6 0 -0.632730 0.842450 0.480178 4 6 0 -1.819346 1.365217 -0.194203 5 6 0 -2.792815 0.547111 -0.656403 6 6 0 -2.666792 -0.889499 -0.515592 7 1 0 -1.469080 -2.515474 0.175979 8 1 0 -1.889159 2.448142 -0.301421 9 1 0 -3.683238 0.933584 -1.148050 10 1 0 -3.472815 -1.509309 -0.909185 11 8 0 1.913280 0.790280 -0.454492 12 6 0 0.651024 -1.187148 1.093986 13 1 0 1.304971 -0.676772 1.796339 14 1 0 0.747573 -2.266585 1.155839 15 6 0 0.379530 1.680950 0.847166 16 1 0 1.196962 1.401790 1.501914 17 1 0 0.394223 2.727551 0.569015 18 8 0 1.524403 -1.456752 -1.713399 19 16 0 1.970475 -0.651497 -0.619255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459138 0.000000 3 C 2.499228 1.461516 0.000000 4 C 2.824186 2.504833 1.461552 0.000000 5 C 2.437965 2.861043 2.458660 1.352985 0.000000 6 C 1.354222 2.456374 2.851072 2.430062 1.448985 7 H 1.089958 2.182886 3.473856 3.914011 3.438686 8 H 3.914470 3.477406 2.183520 1.090457 2.134601 9 H 3.397640 3.948054 3.459051 2.137808 1.088086 10 H 2.136999 3.456634 3.940455 3.392353 2.180634 11 O 4.176014 2.991500 2.712655 3.785604 4.716696 12 C 2.463126 1.378902 2.478720 3.778456 4.234565 13 H 3.441607 2.161861 2.791953 4.230051 4.930079 14 H 2.695462 2.148092 3.468120 4.647760 4.871904 15 C 3.760297 2.463973 1.364709 2.453404 3.689184 16 H 4.217008 2.777949 2.169004 3.460674 4.615964 17 H 4.633191 3.454153 2.148518 2.708938 4.051318 18 O 3.584562 3.204697 3.840747 4.631644 4.875559 19 S 3.702116 2.767382 3.196452 4.313994 4.911921 6 7 8 9 10 6 C 0.000000 7 H 2.134614 0.000000 8 H 3.433719 5.004184 0.000000 9 H 2.181009 4.307151 2.495874 0.000000 10 H 1.090300 2.490964 4.305666 2.463547 0.000000 11 O 4.878775 4.771358 4.150962 5.641150 5.874085 12 C 3.699627 2.664964 4.649196 5.320720 4.595926 13 H 4.600563 3.701588 4.936411 6.012063 5.553397 14 H 4.043257 2.436313 5.595052 5.931363 4.759145 15 C 4.212409 4.634418 2.656084 4.587540 5.301234 16 H 4.924320 4.920451 3.724381 5.572960 6.007888 17 H 4.860991 5.578144 2.459586 4.774130 5.923685 18 O 4.395751 3.694804 5.375341 5.757851 5.061788 19 S 4.644527 3.992161 4.960399 5.895471 5.518089 11 12 13 14 15 11 O 0.000000 12 C 2.810924 0.000000 13 H 2.754727 1.086936 0.000000 14 H 3.646431 1.085510 1.802343 0.000000 15 C 2.200000 2.891473 2.704852 3.976653 0.000000 16 H 2.171308 2.677135 2.102087 3.711966 1.083892 17 H 2.666106 3.958082 3.731649 5.040895 1.083032 18 O 2.604846 2.952438 3.602053 3.080880 4.208611 19 S 1.452287 2.227794 2.505719 2.693503 3.181479 16 17 18 19 16 H 0.000000 17 H 1.808960 0.000000 18 O 4.314709 4.898481 0.000000 19 S 3.051829 3.913377 1.429884 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358636 -1.412382 -0.549000 2 6 0 0.460345 -0.305351 -0.859866 3 6 0 0.798597 1.013237 -0.327944 4 6 0 2.005047 1.133669 0.488211 5 6 0 2.810256 0.073074 0.727674 6 6 0 2.475704 -1.232287 0.195070 7 1 0 1.090964 -2.393590 -0.940908 8 1 0 2.232329 2.121514 0.890207 9 1 0 3.715606 0.161790 1.324668 10 1 0 3.150498 -2.058713 0.419635 11 8 0 -1.780524 1.132329 0.504193 12 6 0 -0.737653 -0.537901 -1.501810 13 1 0 -1.259238 0.242298 -2.050142 14 1 0 -0.993699 -1.530184 -1.859785 15 6 0 -0.047904 2.074078 -0.471068 16 1 0 -0.854350 2.118904 -1.193880 17 1 0 0.079452 2.995569 0.083542 18 8 0 -1.821482 -1.401944 1.105034 19 16 0 -2.067731 -0.271093 0.265328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6711436 0.8140226 0.6823736 ********************************************************************** 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 -- -1.16357 -1.09877 -1.07493 -1.01827 -0.99289 Alpha occ. eigenvalues -- -0.90578 -0.84934 -0.77583 -0.74484 -0.71241 Alpha occ. eigenvalues -- -0.63514 -0.61258 -0.59379 -0.56204 -0.53961 Alpha occ. eigenvalues -- -0.53444 -0.52944 -0.51525 -0.51021 -0.49820 Alpha occ. eigenvalues -- -0.47956 -0.45585 -0.43630 -0.43379 -0.42042 Alpha occ. eigenvalues -- -0.40270 -0.38173 -0.34357 -0.30884 Alpha virt. eigenvalues -- -0.04226 -0.00262 0.02534 0.03040 0.04653 Alpha virt. eigenvalues -- 0.09099 0.10530 0.13764 0.14011 0.15493 Alpha virt. eigenvalues -- 0.16624 0.17734 0.18483 0.19135 0.20376 Alpha virt. eigenvalues -- 0.20548 0.21089 0.21254 0.21302 0.22053 Alpha virt. eigenvalues -- 0.22198 0.22422 0.22961 0.28704 0.29608 Alpha virt. eigenvalues -- 0.30297 0.30666 0.33836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.242861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808842 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083960 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204878 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055740 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 0.836522 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856308 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.664134 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.531124 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.822768 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823710 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.119007 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844669 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851665 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.641026 19 S 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.789490 Mulliken charges: 1 1 C -0.242861 2 C 0.191158 3 C -0.123063 4 C -0.083960 5 C -0.204878 6 C -0.055740 7 H 0.163478 8 H 0.145273 9 H 0.154492 10 H 0.143692 11 O -0.664134 12 C -0.531124 13 H 0.177232 14 H 0.176290 15 C -0.119007 16 H 0.155331 17 H 0.148335 18 O -0.641026 19 S 1.210510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079383 2 C 0.191158 3 C -0.123063 4 C 0.061313 5 C -0.050385 6 C 0.087952 11 O -0.664134 12 C -0.177602 15 C 0.184659 18 O -0.641026 19 S 1.210510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8968 Y= 1.3297 Z= -2.8254 Tot= 3.2489 N-N= 3.410719654040D+02 E-N=-6.107176138433D+02 KE=-3.437561595691D+01 1\1\GINC-CX1-102-19-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\16-Nov-2017\0 \\# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafin e\\Title Card Required\\0,1\C,-1.5796100923,-1.435453699,0.0792915599\ C,-0.5052487115,-0.6070941416,0.6165535313\C,-0.6327299425,0.842450178 3,0.4801784071\C,-1.8193460577,1.3652170697,-0.1942030407\C,-2.7928147 952,0.5471111848,-0.6564028449\C,-2.6667915212,-0.8894991002,-0.515591 6228\H,-1.4690803054,-2.5154741554,0.1759790136\H,-1.8891593889,2.4481 418487,-0.3014205736\H,-3.6832380372,0.9335840162,-1.1480501343\H,-3.4 728147107,-1.5093094485,-0.9091854673\O,1.9132797925,0.7902795873,-0.4 544923382\C,0.6510242752,-1.1871476323,1.0939862755\H,1.3049709507,-0. 6767718784,1.7963394965\H,0.7475726643,-2.2665851035,1.1558390147\C,0. 3795295672,1.6809502096,0.8471664389\H,1.1969623482,1.4017897004,1.501 9136791\H,0.3942227177,2.7275514037,0.5690145527\O,1.5244025997,-1.456 7524238,-1.7133988311\S,1.9704749571,-0.651496646,-0.6192546662\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-0.0047207\RMSD=4.194e-09\RMSF=1.163e -03\Dipole=-0.2391613,0.2451312,1.2314686\PG=C01 [X(C8H8O2S1)]\\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 1 minutes 33.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:37:34 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,-1.5796100923,-1.435453699,0.0792915599 C,0,-0.5052487115,-0.6070941416,0.6165535313 C,0,-0.6327299425,0.8424501783,0.4801784071 C,0,-1.8193460577,1.3652170697,-0.1942030407 C,0,-2.7928147952,0.5471111848,-0.6564028449 C,0,-2.6667915212,-0.8894991002,-0.5155916228 H,0,-1.4690803054,-2.5154741554,0.1759790136 H,0,-1.8891593889,2.4481418487,-0.3014205736 H,0,-3.6832380372,0.9335840162,-1.1480501343 H,0,-3.4728147107,-1.5093094485,-0.9091854673 O,0,1.9132797925,0.7902795873,-0.4544923382 C,0,0.6510242752,-1.1871476323,1.0939862755 H,0,1.3049709507,-0.6767718784,1.7963394965 H,0,0.7475726643,-2.2665851035,1.1558390147 C,0,0.3795295672,1.6809502096,0.8471664389 H,0,1.1969623482,1.4017897004,1.5019136791 H,0,0.3942227177,2.7275514037,0.5690145527 O,0,1.5244025997,-1.4567524238,-1.7133988311 S,0,1.9704749571,-0.651496646,-0.6192546662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3542 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3789 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4616 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3647 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.353 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.449 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R14 R(11,19) 1.4523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(12,19) 2.2278 frozen, calculate D2E/DX2 analyt! ! R18 R(15,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.083 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4299 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5998 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0778 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3224 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6761 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4041 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.5114 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9449 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 121.3049 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.4327 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.7019 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9078 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3885 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.247 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8961 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.855 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8118 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5261 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6613 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 119.7688 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 122.0537 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 120.8386 calculate D2E/DX2 analytically ! ! A22 A(2,12,19) 97.4251 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 112.123 calculate D2E/DX2 analytically ! ! A24 A(13,12,19) 91.5871 calculate D2E/DX2 analytically ! ! A25 A(14,12,19) 103.311 calculate D2E/DX2 analytically ! ! A26 A(3,15,11) 96.2726 calculate D2E/DX2 analytically ! ! A27 A(3,15,16) 124.3045 calculate D2E/DX2 analytically ! ! A28 A(3,15,17) 122.3268 calculate D2E/DX2 analytically ! ! A29 A(11,15,16) 74.1787 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 103.2864 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 113.1912 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 97.3614 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 129.3171 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 105.5624 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.6009 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -173.377 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.3107 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 6.5346 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8562 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4803 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.0516 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.6119 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5286 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -174.0837 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 172.1628 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) -1.3923 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -158.2367 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) -5.1936 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 105.1851 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 29.2688 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -177.688 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -67.3094 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.4759 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.0051 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 175.0896 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -5.3913 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) 56.8918 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -18.2135 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) 166.9618 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) -116.5043 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) 168.3904 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) -6.4344 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.2742 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.2376 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.2282 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.26 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0904 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5858 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5989 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0772 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,3) -39.5287 calculate D2E/DX2 analytically ! ! D38 D(19,11,15,16) 84.4001 calculate D2E/DX2 analytically ! ! D39 D(19,11,15,17) -164.8892 calculate D2E/DX2 analytically ! ! D40 D(15,11,19,12) -14.3061 calculate D2E/DX2 analytically ! ! D41 D(15,11,19,18) 102.7891 calculate D2E/DX2 analytically ! ! D42 D(2,12,19,11) 64.2068 calculate D2E/DX2 analytically ! ! D43 D(2,12,19,18) -70.1538 calculate D2E/DX2 analytically ! ! D44 D(13,12,19,11) -58.41 calculate D2E/DX2 analytically ! ! D45 D(13,12,19,18) 167.2294 calculate D2E/DX2 analytically ! ! D46 D(14,12,19,11) -171.5948 calculate D2E/DX2 analytically ! ! D47 D(14,12,19,18) 54.0447 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 -1.579610 -1.435454 0.079292 2 6 0 -0.505249 -0.607094 0.616554 3 6 0 -0.632730 0.842450 0.480178 4 6 0 -1.819346 1.365217 -0.194203 5 6 0 -2.792815 0.547111 -0.656403 6 6 0 -2.666792 -0.889499 -0.515592 7 1 0 -1.469080 -2.515474 0.175979 8 1 0 -1.889159 2.448142 -0.301421 9 1 0 -3.683238 0.933584 -1.148050 10 1 0 -3.472815 -1.509309 -0.909185 11 8 0 1.913280 0.790280 -0.454492 12 6 0 0.651024 -1.187148 1.093986 13 1 0 1.304971 -0.676772 1.796339 14 1 0 0.747573 -2.266585 1.155839 15 6 0 0.379530 1.680950 0.847166 16 1 0 1.196962 1.401790 1.501914 17 1 0 0.394223 2.727551 0.569015 18 8 0 1.524403 -1.456752 -1.713399 19 16 0 1.970475 -0.651497 -0.619255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459138 0.000000 3 C 2.499228 1.461516 0.000000 4 C 2.824186 2.504833 1.461552 0.000000 5 C 2.437965 2.861043 2.458660 1.352985 0.000000 6 C 1.354222 2.456374 2.851072 2.430062 1.448985 7 H 1.089958 2.182886 3.473856 3.914011 3.438686 8 H 3.914470 3.477406 2.183520 1.090457 2.134601 9 H 3.397640 3.948054 3.459051 2.137808 1.088086 10 H 2.136999 3.456634 3.940455 3.392353 2.180634 11 O 4.176014 2.991500 2.712655 3.785604 4.716696 12 C 2.463126 1.378902 2.478720 3.778456 4.234565 13 H 3.441607 2.161861 2.791953 4.230051 4.930079 14 H 2.695462 2.148092 3.468120 4.647760 4.871904 15 C 3.760297 2.463973 1.364709 2.453404 3.689184 16 H 4.217008 2.777949 2.169004 3.460674 4.615964 17 H 4.633191 3.454153 2.148518 2.708938 4.051318 18 O 3.584562 3.204697 3.840747 4.631644 4.875559 19 S 3.702116 2.767382 3.196452 4.313994 4.911921 6 7 8 9 10 6 C 0.000000 7 H 2.134614 0.000000 8 H 3.433719 5.004184 0.000000 9 H 2.181009 4.307151 2.495874 0.000000 10 H 1.090300 2.490964 4.305666 2.463547 0.000000 11 O 4.878775 4.771358 4.150962 5.641150 5.874085 12 C 3.699627 2.664964 4.649196 5.320720 4.595926 13 H 4.600563 3.701588 4.936411 6.012063 5.553397 14 H 4.043257 2.436313 5.595052 5.931363 4.759145 15 C 4.212409 4.634418 2.656084 4.587540 5.301234 16 H 4.924320 4.920451 3.724381 5.572960 6.007888 17 H 4.860991 5.578144 2.459586 4.774130 5.923685 18 O 4.395751 3.694804 5.375341 5.757851 5.061788 19 S 4.644527 3.992161 4.960399 5.895471 5.518089 11 12 13 14 15 11 O 0.000000 12 C 2.810924 0.000000 13 H 2.754727 1.086936 0.000000 14 H 3.646431 1.085510 1.802343 0.000000 15 C 2.200000 2.891473 2.704852 3.976653 0.000000 16 H 2.171308 2.677135 2.102087 3.711966 1.083892 17 H 2.666106 3.958082 3.731649 5.040895 1.083032 18 O 2.604846 2.952438 3.602053 3.080880 4.208611 19 S 1.452287 2.227794 2.505719 2.693503 3.181479 16 17 18 19 16 H 0.000000 17 H 1.808960 0.000000 18 O 4.314709 4.898481 0.000000 19 S 3.051829 3.913377 1.429884 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358636 -1.412382 -0.549000 2 6 0 0.460345 -0.305351 -0.859866 3 6 0 0.798597 1.013237 -0.327944 4 6 0 2.005047 1.133669 0.488211 5 6 0 2.810256 0.073074 0.727674 6 6 0 2.475704 -1.232287 0.195070 7 1 0 1.090964 -2.393590 -0.940908 8 1 0 2.232329 2.121514 0.890207 9 1 0 3.715606 0.161790 1.324668 10 1 0 3.150498 -2.058713 0.419635 11 8 0 -1.780524 1.132329 0.504193 12 6 0 -0.737653 -0.537901 -1.501810 13 1 0 -1.259238 0.242298 -2.050142 14 1 0 -0.993699 -1.530184 -1.859785 15 6 0 -0.047904 2.074078 -0.471068 16 1 0 -0.854350 2.118904 -1.193880 17 1 0 0.079452 2.995569 0.083542 18 8 0 -1.821482 -1.401944 1.105034 19 16 0 -2.067731 -0.271093 0.265328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6711436 0.8140226 0.6823736 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 341.0719654040 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=1902639. 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) = -0.472067390541E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.04D-01 Max=4.73D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.76D-02 Max=8.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.72D-02 Max=2.48D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.64D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.53D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.33D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.50D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.09D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.14D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.96D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.44D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.13D-07 Max=9.63D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.59D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.82D-09 Max=4.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 109.23 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 -- -1.16357 -1.09877 -1.07493 -1.01827 -0.99289 Alpha occ. eigenvalues -- -0.90578 -0.84934 -0.77583 -0.74484 -0.71241 Alpha occ. eigenvalues -- -0.63514 -0.61258 -0.59379 -0.56204 -0.53961 Alpha occ. eigenvalues -- -0.53444 -0.52944 -0.51525 -0.51021 -0.49820 Alpha occ. eigenvalues -- -0.47956 -0.45585 -0.43630 -0.43379 -0.42042 Alpha occ. eigenvalues -- -0.40270 -0.38173 -0.34357 -0.30884 Alpha virt. eigenvalues -- -0.04226 -0.00262 0.02534 0.03040 0.04653 Alpha virt. eigenvalues -- 0.09099 0.10530 0.13764 0.14011 0.15493 Alpha virt. eigenvalues -- 0.16624 0.17734 0.18483 0.19135 0.20376 Alpha virt. eigenvalues -- 0.20548 0.21089 0.21254 0.21302 0.22053 Alpha virt. eigenvalues -- 0.22198 0.22422 0.22961 0.28704 0.29608 Alpha virt. eigenvalues -- 0.30297 0.30666 0.33836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.242861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808842 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083960 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204877 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055740 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 0.836522 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856308 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.664134 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.531124 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.822768 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823710 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.119007 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844669 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851665 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.641026 19 S 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.789490 Mulliken charges: 1 1 C -0.242861 2 C 0.191158 3 C -0.123063 4 C -0.083960 5 C -0.204877 6 C -0.055740 7 H 0.163478 8 H 0.145273 9 H 0.154492 10 H 0.143692 11 O -0.664134 12 C -0.531124 13 H 0.177232 14 H 0.176290 15 C -0.119007 16 H 0.155331 17 H 0.148335 18 O -0.641026 19 S 1.210510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079383 2 C 0.191158 3 C -0.123063 4 C 0.061313 5 C -0.050385 6 C 0.087952 11 O -0.664134 12 C -0.177602 15 C 0.184659 18 O -0.641026 19 S 1.210510 APT charges: 1 1 C -0.385693 2 C 0.424947 3 C -0.347400 4 C -0.016870 5 C -0.376875 6 C 0.097958 7 H 0.180673 8 H 0.164638 9 H 0.195798 10 H 0.175542 11 O -0.479880 12 C -0.819675 13 H 0.187838 14 H 0.229382 15 C -0.016363 16 H 0.137540 17 H 0.192104 18 O -0.582655 19 S 1.039032 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.205020 2 C 0.424947 3 C -0.347400 4 C 0.147768 5 C -0.181078 6 C 0.273500 11 O -0.479880 12 C -0.402455 15 C 0.313281 18 O -0.582655 19 S 1.039032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8968 Y= 1.3297 Z= -2.8254 Tot= 3.2489 N-N= 3.410719654040D+02 E-N=-6.107176138435D+02 KE=-3.437561595810D+01 Exact polarizability: 140.667 2.490 130.295 17.760 1.681 56.719 Approx polarizability: 102.947 -5.122 125.930 17.911 -1.078 48.379 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 --- -291.3958 -20.8731 -15.6669 -0.0877 -0.0066 0.0307 Low frequencies --- 6.4473 62.6667 86.5527 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 40.0017365 17.5301627 48.5184373 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 -- -291.3949 62.5140 86.5135 Red. masses -- 6.4174 7.1635 5.5451 Frc consts -- 0.3211 0.0165 0.0245 IR Inten -- 34.9224 1.6945 0.2542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.03 -0.01 0.16 -0.19 -0.01 0.16 2 6 0.00 -0.01 0.05 0.03 -0.02 0.11 -0.06 0.05 -0.02 3 6 -0.05 -0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.09 4 6 -0.06 -0.01 0.00 0.16 0.08 -0.15 0.04 0.07 -0.16 5 6 -0.01 0.00 -0.02 0.21 0.11 -0.18 -0.08 0.01 0.01 6 6 0.01 0.02 -0.01 0.12 0.06 0.00 -0.22 -0.03 0.22 7 1 0.02 0.01 -0.03 -0.04 -0.05 0.31 -0.28 -0.03 0.29 8 1 -0.07 0.00 -0.01 0.21 0.12 -0.26 0.16 0.11 -0.32 9 1 0.00 0.04 -0.04 0.30 0.17 -0.33 -0.06 0.01 -0.01 10 1 0.01 0.02 -0.03 0.13 0.07 0.02 -0.35 -0.09 0.40 11 8 0.30 0.09 -0.13 0.07 -0.04 0.13 0.15 -0.05 0.14 12 6 -0.20 -0.03 0.23 0.03 -0.04 0.10 -0.05 0.08 -0.06 13 1 0.03 -0.08 -0.06 0.08 -0.07 0.02 -0.01 0.09 -0.08 14 1 -0.11 -0.05 0.20 0.04 -0.06 0.15 -0.07 0.09 -0.06 15 6 -0.30 -0.16 0.20 0.01 -0.02 0.07 -0.02 0.05 -0.04 16 1 0.02 -0.03 -0.15 -0.05 -0.05 0.14 -0.08 0.04 0.03 17 1 -0.48 -0.27 0.43 0.04 -0.01 0.05 0.02 0.06 -0.05 18 8 0.04 0.06 -0.01 -0.40 -0.13 -0.16 0.15 -0.14 -0.17 19 16 0.08 0.03 -0.12 -0.10 0.02 -0.04 0.09 -0.02 0.00 4 5 6 A A A Frequencies -- 111.7988 186.6488 230.8402 Red. masses -- 6.1595 8.5675 4.7149 Frc consts -- 0.0454 0.1759 0.1480 IR Inten -- 2.6851 0.7522 13.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 -0.16 0.05 -0.09 0.08 -0.10 0.04 0.06 2 6 0.03 -0.02 -0.12 -0.04 -0.14 0.10 -0.10 0.05 0.16 3 6 -0.02 -0.01 -0.11 -0.08 -0.11 0.06 0.01 0.05 0.05 4 6 -0.15 0.00 0.07 -0.11 -0.05 0.10 -0.04 -0.01 0.14 5 6 -0.16 0.02 0.16 0.03 0.03 -0.03 0.01 -0.01 -0.01 6 6 0.01 0.05 -0.01 0.14 0.02 -0.08 0.03 0.04 -0.13 7 1 0.26 0.05 -0.31 0.06 -0.12 0.15 -0.17 0.03 0.11 8 1 -0.26 -0.01 0.16 -0.24 -0.06 0.20 -0.10 -0.06 0.30 9 1 -0.28 0.02 0.35 0.05 0.10 -0.06 0.01 -0.05 -0.01 10 1 0.07 0.09 -0.03 0.27 0.10 -0.20 0.11 0.05 -0.32 11 8 0.25 0.00 0.17 -0.11 0.14 0.19 0.12 -0.06 -0.13 12 6 0.02 -0.08 -0.05 -0.01 -0.14 0.06 -0.16 0.05 0.21 13 1 -0.08 -0.12 0.00 0.03 -0.18 -0.02 -0.08 0.06 0.11 14 1 0.01 -0.10 0.02 -0.05 -0.17 0.18 -0.12 0.05 0.17 15 6 -0.02 -0.02 -0.20 -0.03 -0.10 -0.11 0.18 0.15 -0.20 16 1 0.01 -0.07 -0.23 -0.03 -0.18 -0.12 0.18 0.08 -0.21 17 1 -0.05 0.01 -0.24 -0.01 -0.02 -0.25 0.27 0.24 -0.38 18 8 -0.24 -0.09 -0.04 0.30 -0.04 -0.37 0.00 -0.09 -0.03 19 16 0.06 0.06 0.10 -0.08 0.18 0.03 0.00 -0.07 -0.02 7 8 9 A A A Frequencies -- 246.5531 298.9994 314.1430 Red. masses -- 4.2731 14.5682 8.2259 Frc consts -- 0.1530 0.7674 0.4783 IR Inten -- 5.3570 53.7041 77.8778 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 -0.16 -0.01 -0.01 0.04 0.01 0.00 0.04 2 6 0.05 0.03 -0.03 -0.02 -0.04 0.00 0.05 0.01 -0.07 3 6 0.12 0.04 -0.11 0.01 -0.03 -0.03 0.05 -0.03 0.03 4 6 0.14 0.03 -0.13 -0.04 0.01 0.05 0.02 0.01 0.05 5 6 -0.04 -0.04 0.15 0.00 0.04 0.03 0.08 0.04 -0.03 6 6 -0.02 -0.02 0.08 0.04 0.05 -0.04 0.01 0.02 0.04 7 1 0.25 0.12 -0.38 0.00 -0.04 0.11 -0.02 -0.02 0.12 8 1 0.25 0.07 -0.29 -0.14 0.00 0.14 -0.03 0.01 0.08 9 1 -0.16 -0.10 0.33 -0.04 0.04 0.08 0.13 0.05 -0.12 10 1 -0.08 -0.05 0.13 0.10 0.08 -0.10 -0.04 0.00 0.13 11 8 -0.04 -0.01 -0.01 0.30 -0.25 0.45 0.27 -0.04 -0.25 12 6 -0.12 -0.03 0.25 0.01 0.02 -0.10 0.10 0.17 -0.18 13 1 -0.11 -0.08 0.16 0.13 0.05 -0.16 0.04 0.33 0.13 14 1 -0.11 -0.07 0.34 0.04 0.05 -0.19 0.01 0.27 -0.34 15 6 0.06 0.01 0.01 0.06 -0.01 -0.08 -0.06 -0.11 -0.01 16 1 -0.01 0.00 0.08 -0.07 -0.08 0.07 0.15 -0.13 -0.25 17 1 0.07 -0.01 0.04 0.16 0.05 -0.19 -0.29 -0.15 0.10 18 8 0.07 -0.03 -0.06 0.17 0.34 0.24 0.10 -0.07 -0.04 19 16 -0.13 -0.01 0.00 -0.26 -0.07 -0.29 -0.28 0.00 0.20 10 11 12 A A A Frequencies -- 346.3767 419.9248 432.3730 Red. masses -- 2.7893 2.5955 2.5741 Frc consts -- 0.1972 0.2697 0.2835 IR Inten -- 17.6088 1.8628 10.1837 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.02 0.06 -0.06 -0.10 -0.01 0.13 2 6 0.06 -0.01 0.04 0.07 0.15 0.00 0.04 0.07 0.01 3 6 0.06 -0.01 0.02 0.01 0.13 0.08 0.10 0.10 -0.13 4 6 0.05 0.01 0.01 0.03 -0.02 0.09 0.05 0.00 -0.03 5 6 0.02 -0.02 0.01 0.04 -0.07 -0.10 -0.07 -0.07 0.09 6 6 0.02 -0.02 0.01 -0.08 -0.09 0.03 0.08 -0.01 -0.15 7 1 0.02 -0.01 -0.04 -0.12 0.10 -0.11 -0.27 -0.03 0.31 8 1 0.07 0.01 -0.01 0.09 -0.08 0.18 0.04 -0.04 0.07 9 1 0.02 -0.04 0.02 0.16 -0.09 -0.27 -0.27 -0.17 0.41 10 1 0.01 -0.02 0.01 -0.23 -0.18 0.18 0.24 0.04 -0.44 11 8 -0.09 0.01 0.07 0.01 -0.01 0.03 -0.01 0.00 0.00 12 6 -0.02 0.24 0.07 0.10 -0.11 0.04 0.07 -0.02 -0.02 13 1 0.13 0.43 0.17 -0.07 -0.33 -0.09 0.06 -0.11 -0.13 14 1 -0.15 0.35 -0.15 0.30 -0.24 0.23 0.10 -0.08 0.13 15 6 -0.11 -0.16 -0.16 -0.10 0.03 -0.09 -0.09 -0.02 0.02 16 1 -0.04 -0.41 -0.26 0.00 -0.19 -0.22 -0.10 -0.08 0.02 17 1 -0.32 -0.04 -0.31 -0.33 0.09 -0.16 -0.24 -0.05 0.11 18 8 -0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 19 16 0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 448.2672 490.0675 557.7715 Red. masses -- 2.8808 4.8157 6.7889 Frc consts -- 0.3411 0.6814 1.2444 IR Inten -- 3.5639 0.7212 1.7269 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.12 0.16 -0.03 0.13 0.30 0.15 2 6 -0.09 -0.02 0.22 -0.18 0.04 -0.07 -0.14 0.07 -0.05 3 6 -0.12 0.01 0.18 0.12 -0.11 0.11 -0.15 0.04 -0.06 4 6 0.08 0.04 -0.12 0.18 0.04 0.08 -0.03 -0.33 -0.11 5 6 -0.09 -0.05 0.06 0.15 0.04 0.14 0.22 -0.13 0.11 6 6 0.01 -0.04 -0.04 -0.11 0.18 -0.04 0.24 -0.09 0.13 7 1 0.16 0.07 -0.35 -0.01 0.12 -0.03 0.14 0.29 0.10 8 1 0.35 0.12 -0.46 0.15 0.10 -0.06 -0.02 -0.30 -0.15 9 1 -0.12 -0.07 0.11 0.16 -0.13 0.14 0.17 0.13 0.13 10 1 0.15 0.02 -0.25 -0.15 0.09 -0.20 0.09 -0.23 -0.02 11 8 0.06 -0.01 -0.03 -0.02 0.01 0.01 0.00 0.00 0.01 12 6 0.09 -0.02 -0.07 -0.13 -0.11 -0.15 -0.14 0.03 -0.10 13 1 0.08 0.00 -0.03 -0.26 -0.28 -0.24 -0.15 0.03 -0.09 14 1 0.18 0.00 -0.19 0.02 -0.20 -0.02 -0.11 0.04 -0.13 15 6 -0.06 0.03 -0.02 0.06 -0.20 -0.01 -0.12 0.10 -0.07 16 1 -0.13 -0.11 0.05 0.12 -0.40 -0.10 -0.12 0.12 -0.07 17 1 0.05 0.18 -0.29 -0.11 -0.12 -0.13 -0.08 0.11 -0.09 18 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 19 16 0.00 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 673.6324 713.5268 775.3603 Red. masses -- 1.1269 2.7884 1.1398 Frc consts -- 0.3013 0.8364 0.4037 IR Inten -- 18.2273 1.7599 17.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.02 -0.01 -0.02 -0.01 0.03 2 6 0.00 0.00 0.00 -0.14 -0.04 0.24 0.03 0.01 -0.04 3 6 0.02 0.01 -0.03 0.13 0.06 -0.21 -0.01 -0.01 0.01 4 6 0.00 0.00 0.01 -0.02 -0.01 0.04 -0.03 -0.01 0.03 5 6 0.02 0.00 -0.02 0.03 0.01 -0.05 -0.02 0.00 0.02 6 6 -0.01 0.00 0.00 -0.05 -0.01 0.06 -0.01 -0.01 0.02 7 1 -0.03 -0.01 0.05 0.33 0.15 -0.58 0.11 0.04 -0.18 8 1 -0.13 -0.06 0.22 -0.19 -0.08 0.32 0.10 0.04 -0.18 9 1 -0.03 -0.03 0.08 0.10 0.03 -0.16 0.15 0.07 -0.24 10 1 -0.08 -0.03 0.11 0.01 0.00 -0.05 0.15 0.06 -0.22 11 8 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 12 6 0.00 0.00 0.01 0.02 0.00 -0.06 0.01 0.06 -0.02 13 1 -0.02 0.00 0.03 0.21 0.03 -0.19 0.30 -0.07 -0.45 14 1 0.02 0.01 -0.03 -0.02 0.00 -0.04 -0.30 -0.08 0.56 15 6 -0.04 -0.04 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.00 16 1 -0.47 -0.24 0.49 0.00 0.06 0.01 -0.08 -0.04 0.10 17 1 0.35 0.21 -0.46 -0.13 -0.15 0.25 0.10 0.04 -0.10 18 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 19 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 818.0661 821.5375 855.3954 Red. masses -- 1.2468 5.4840 2.9695 Frc consts -- 0.4916 2.1807 1.2802 IR Inten -- 35.3140 3.7038 23.6513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 -0.10 -0.16 -0.12 -0.05 0.17 0.00 2 6 0.03 0.01 -0.04 0.09 -0.06 0.06 0.06 0.10 0.08 3 6 0.02 0.02 -0.05 -0.11 0.03 -0.04 0.01 -0.15 -0.02 4 6 -0.03 -0.02 0.05 0.01 -0.22 -0.07 -0.12 -0.08 -0.09 5 6 -0.01 -0.01 0.06 0.28 0.03 0.17 -0.06 0.00 -0.03 6 6 -0.03 0.01 0.03 -0.20 0.26 -0.07 -0.03 0.04 -0.02 7 1 0.09 0.03 -0.15 -0.01 -0.22 0.02 -0.18 0.20 0.00 8 1 0.15 0.05 -0.24 -0.14 -0.16 -0.09 -0.17 -0.02 -0.18 9 1 0.30 0.10 -0.44 0.20 -0.10 0.25 -0.07 0.14 -0.04 10 1 0.22 0.10 -0.39 -0.31 0.15 -0.03 -0.13 -0.05 -0.08 11 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.02 12 6 0.01 -0.03 0.04 0.14 0.00 0.08 0.12 0.07 0.07 13 1 -0.26 0.04 0.37 0.37 0.12 0.02 0.08 -0.11 -0.10 14 1 0.18 0.05 -0.29 -0.01 0.03 0.13 0.56 -0.03 -0.03 15 6 -0.01 -0.01 0.00 -0.10 0.11 -0.05 0.07 -0.15 -0.01 16 1 -0.12 -0.01 0.12 -0.10 0.28 -0.03 0.10 0.13 -0.01 17 1 0.04 0.00 -0.02 -0.02 0.05 0.05 0.48 -0.20 0.02 18 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 -0.06 0.03 19 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.01 22 23 24 A A A Frequencies -- 897.0610 904.6255 950.2170 Red. masses -- 1.6435 4.3144 1.5005 Frc consts -- 0.7792 2.0802 0.7982 IR Inten -- 11.8477 143.4139 3.8656 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.10 -0.01 -0.10 0.04 0.00 -0.07 0.02 2 6 -0.04 -0.03 0.06 0.04 -0.01 -0.09 -0.01 0.02 0.00 3 6 0.04 0.03 -0.06 0.00 0.03 0.03 -0.02 -0.01 0.00 4 6 -0.02 0.01 0.09 0.08 0.06 -0.01 0.03 0.04 0.08 5 6 -0.04 -0.02 0.07 0.03 0.00 -0.01 0.05 0.01 -0.01 6 6 0.04 0.00 -0.05 -0.01 -0.02 0.06 0.03 -0.03 -0.02 7 1 -0.30 -0.13 0.51 0.24 -0.05 -0.24 0.10 -0.03 -0.13 8 1 0.30 0.11 -0.36 -0.07 -0.05 0.33 0.17 0.08 -0.12 9 1 0.22 0.04 -0.33 -0.01 -0.08 0.07 -0.05 -0.13 0.16 10 1 -0.16 -0.07 0.27 0.27 0.11 -0.25 -0.03 -0.03 0.16 11 8 0.00 0.06 0.01 0.02 0.31 0.05 0.00 -0.01 0.00 12 6 -0.02 -0.02 -0.03 -0.08 -0.02 -0.04 -0.03 0.08 -0.02 13 1 0.19 0.03 -0.16 0.06 -0.09 -0.26 -0.34 -0.23 -0.10 14 1 -0.05 0.02 -0.10 0.18 0.01 -0.35 0.27 -0.07 0.12 15 6 -0.02 0.01 -0.01 -0.04 0.08 0.01 -0.07 -0.04 -0.10 16 1 -0.06 0.06 0.04 0.08 0.10 -0.13 -0.20 0.51 0.14 17 1 0.05 0.00 0.00 0.12 0.21 -0.24 0.33 -0.24 0.23 18 8 0.00 -0.05 0.03 0.03 -0.21 0.13 0.00 0.01 0.00 19 16 -0.01 -0.01 -0.01 -0.05 -0.06 -0.06 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.4687 962.4897 985.8574 Red. masses -- 1.5410 1.5200 1.6896 Frc consts -- 0.8358 0.8297 0.9675 IR Inten -- 4.6527 4.0170 3.8027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.06 0.03 0.06 -0.05 -0.06 -0.01 0.09 2 6 0.03 -0.02 -0.04 0.01 -0.01 0.00 0.01 0.00 -0.02 3 6 -0.01 0.00 0.00 -0.04 -0.02 0.03 -0.01 -0.01 0.02 4 6 -0.01 0.02 0.08 0.10 0.07 -0.05 0.05 0.02 -0.06 5 6 0.02 -0.01 -0.07 -0.02 -0.02 0.05 -0.07 -0.03 0.11 6 6 0.00 0.00 -0.03 -0.04 -0.03 0.05 0.08 0.03 -0.13 7 1 0.08 0.16 -0.24 -0.21 -0.01 0.26 0.21 0.09 -0.34 8 1 0.24 0.08 -0.22 -0.21 -0.08 0.47 -0.16 -0.06 0.25 9 1 -0.16 -0.17 0.24 0.17 -0.05 -0.24 0.27 0.09 -0.42 10 1 -0.15 -0.11 0.01 0.14 0.01 -0.33 -0.35 -0.14 0.52 11 8 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 12 6 0.03 -0.12 0.02 0.01 -0.04 0.01 0.01 -0.01 0.00 13 1 0.41 0.32 0.20 0.20 0.12 0.02 0.00 0.04 0.07 14 1 -0.41 0.11 -0.18 -0.17 0.04 -0.05 -0.06 0.01 0.01 15 6 -0.02 -0.02 -0.04 -0.05 -0.03 -0.07 -0.01 0.00 -0.01 16 1 -0.10 0.16 0.08 -0.08 0.38 0.04 0.01 0.04 -0.01 17 1 0.13 -0.09 0.07 0.23 -0.18 0.17 0.03 -0.01 0.00 18 8 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1046.2567 1051.8637 1105.8219 Red. masses -- 1.3618 1.2638 1.7966 Frc consts -- 0.8783 0.8238 1.2944 IR Inten -- 37.2820 69.6084 5.2665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.04 0.05 0.03 2 6 0.01 0.00 -0.01 -0.02 0.00 0.03 0.00 -0.04 0.00 3 6 0.02 0.01 -0.04 0.01 0.01 -0.02 0.02 0.02 0.02 4 6 0.01 0.01 0.02 0.00 0.00 0.00 0.01 -0.06 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.10 -0.11 -0.09 6 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.17 0.02 7 1 0.03 0.00 -0.04 -0.05 0.01 0.04 0.50 -0.17 0.28 8 1 0.05 0.02 -0.02 0.00 0.01 -0.01 0.46 -0.27 0.24 9 1 0.01 -0.04 0.00 0.00 -0.01 0.01 -0.05 -0.32 -0.11 10 1 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.09 0.27 0.12 11 8 -0.02 -0.06 0.00 0.01 0.04 0.01 0.00 0.00 0.00 12 6 -0.03 -0.01 0.02 0.08 0.01 -0.07 0.00 0.02 -0.01 13 1 0.18 -0.02 -0.20 -0.42 0.07 0.51 -0.06 -0.03 0.00 14 1 0.12 0.03 -0.21 -0.37 -0.07 0.47 0.05 -0.02 0.04 15 6 -0.09 -0.02 0.09 -0.04 -0.03 0.04 -0.01 -0.01 -0.01 16 1 0.43 0.25 -0.46 0.19 0.12 -0.20 -0.01 0.05 0.00 17 1 0.40 0.22 -0.41 0.19 0.07 -0.17 0.05 -0.03 0.02 18 8 -0.01 0.05 -0.03 0.00 -0.02 0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.6921 1179.5249 1194.3367 Red. masses -- 1.3758 13.1293 1.0613 Frc consts -- 1.1034 10.7623 0.8919 IR Inten -- 4.9139 175.5837 3.7466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.01 -0.01 0.00 -0.02 0.00 -0.01 2 6 -0.02 0.08 0.00 -0.01 0.02 -0.01 0.01 -0.04 0.00 3 6 0.05 0.04 0.05 0.01 0.05 0.01 0.03 0.03 0.02 4 6 -0.01 -0.07 -0.03 0.00 -0.04 -0.01 -0.01 0.01 0.00 5 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.28 0.08 -0.15 -0.08 0.04 -0.09 0.24 -0.13 0.12 8 1 0.26 -0.18 0.13 0.23 -0.14 0.12 0.25 -0.10 0.14 9 1 -0.10 0.55 0.07 -0.07 0.36 0.05 -0.11 0.62 0.08 10 1 0.34 0.36 0.30 0.11 0.13 0.09 -0.37 -0.40 -0.33 11 8 0.00 0.02 0.00 -0.06 -0.34 -0.07 0.00 0.00 0.00 12 6 -0.02 -0.05 -0.02 0.00 -0.02 0.02 0.00 0.01 0.00 13 1 0.06 0.04 0.01 -0.04 0.02 0.08 -0.03 -0.03 -0.02 14 1 -0.19 0.04 -0.08 -0.01 0.04 -0.15 0.03 -0.01 0.01 15 6 0.00 -0.04 -0.02 -0.03 -0.06 0.02 -0.01 0.00 0.00 16 1 -0.01 0.06 0.02 0.13 0.12 -0.12 0.00 0.04 0.00 17 1 0.16 -0.10 0.07 0.13 -0.03 -0.06 0.03 -0.01 0.01 18 8 0.00 0.02 -0.02 0.09 -0.44 0.33 0.00 0.01 -0.01 19 16 0.00 -0.02 0.01 -0.01 0.40 -0.14 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1272.5316 1303.0516 1323.7587 Red. masses -- 1.3225 1.1569 1.1952 Frc consts -- 1.2618 1.1574 1.2340 IR Inten -- 1.4596 20.0143 23.8424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.03 0.02 -0.01 -0.01 0.04 0.00 2 6 -0.03 0.10 0.00 -0.05 -0.02 -0.03 0.03 -0.06 0.01 3 6 0.06 0.05 0.06 -0.03 -0.04 -0.03 0.04 -0.03 0.01 4 6 0.00 -0.03 -0.01 0.03 0.02 0.03 0.04 -0.01 0.02 5 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.02 -0.05 -0.02 6 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.02 0.00 7 1 0.56 -0.29 0.28 0.07 -0.03 0.04 -0.07 0.06 -0.03 8 1 -0.54 0.21 -0.29 0.10 -0.02 0.06 -0.19 0.08 -0.10 9 1 -0.03 0.08 0.00 -0.02 0.18 0.03 -0.06 0.22 0.02 10 1 0.05 0.03 0.04 0.14 0.13 0.12 0.07 0.11 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.03 -0.01 -0.02 0.00 -0.02 0.02 0.01 0.01 13 1 0.11 0.11 0.05 0.33 0.44 0.27 -0.12 -0.16 -0.08 14 1 -0.06 0.00 -0.02 0.53 -0.27 0.34 -0.11 0.07 -0.08 15 6 -0.01 -0.03 -0.02 0.00 0.00 0.01 0.02 -0.02 0.01 16 1 -0.01 0.09 0.02 -0.02 0.10 0.02 -0.09 0.59 0.16 17 1 0.10 -0.05 0.03 -0.15 0.07 -0.09 -0.49 0.24 -0.31 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1357.8757 1381.6590 1445.0806 Red. masses -- 1.8783 1.9347 6.5082 Frc consts -- 2.0405 2.1760 8.0074 IR Inten -- 6.3552 11.4062 31.3725 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 0.02 -0.05 0.01 -0.03 0.16 -0.19 0.06 2 6 -0.03 0.09 -0.01 -0.04 0.10 0.00 -0.10 0.37 0.03 3 6 0.09 0.04 0.07 -0.06 -0.05 -0.05 -0.24 -0.22 -0.21 4 6 -0.09 -0.04 -0.07 -0.06 0.03 -0.03 0.20 0.02 0.14 5 6 -0.02 0.06 0.00 0.05 0.13 0.06 -0.07 -0.16 -0.08 6 6 0.04 0.06 0.04 -0.01 -0.13 -0.04 0.01 0.18 0.05 7 1 -0.22 0.06 -0.12 0.42 -0.22 0.21 -0.06 -0.02 -0.04 8 1 0.10 -0.10 0.04 0.46 -0.19 0.24 -0.01 0.05 0.01 9 1 0.06 -0.41 -0.07 0.09 -0.19 0.01 -0.13 0.39 0.02 10 1 -0.28 -0.29 -0.25 0.13 0.05 0.09 -0.28 -0.19 -0.23 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.06 -0.03 -0.04 0.07 0.00 0.05 0.05 -0.03 0.03 13 1 0.15 0.23 0.11 -0.03 -0.14 -0.08 0.07 0.04 0.02 14 1 0.13 -0.12 0.10 -0.22 0.15 -0.14 -0.23 0.13 -0.09 15 6 0.03 -0.07 0.00 0.06 -0.06 0.02 0.05 0.00 0.03 16 1 -0.04 0.43 0.13 0.01 0.20 0.07 0.01 -0.12 0.00 17 1 -0.24 0.09 -0.18 -0.27 0.09 -0.17 -0.22 0.06 -0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1571.2534 1648.3705 1664.8970 Red. masses -- 8.2703 9.7265 9.7727 Frc consts -- 12.0299 15.5710 15.9603 IR Inten -- 114.4917 59.5129 16.1003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.02 -0.09 0.18 0.06 0.13 -0.29 -0.04 -0.19 2 6 0.42 0.17 0.26 0.36 -0.01 0.19 0.02 -0.02 0.01 3 6 0.12 -0.33 -0.02 -0.32 0.32 -0.09 -0.24 0.28 -0.05 4 6 -0.12 0.11 -0.04 0.12 -0.10 0.05 -0.19 0.28 -0.06 5 6 0.07 -0.08 0.02 -0.03 0.11 0.01 0.18 -0.38 0.02 6 6 0.07 0.01 0.04 -0.24 -0.08 -0.17 0.28 0.15 0.21 7 1 0.23 -0.14 0.09 0.10 0.06 0.07 -0.04 -0.14 -0.06 8 1 0.18 -0.03 0.09 -0.09 -0.01 -0.05 -0.04 0.19 0.03 9 1 0.06 -0.06 0.02 -0.05 0.15 0.01 0.16 -0.09 0.08 10 1 0.09 0.03 0.06 -0.07 0.11 -0.02 0.17 -0.02 0.10 11 8 -0.03 -0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 6 -0.26 -0.09 -0.23 -0.28 -0.04 -0.17 0.01 0.00 0.01 13 1 -0.19 0.18 0.16 -0.12 0.13 -0.05 0.01 -0.01 0.01 14 1 -0.15 -0.16 0.04 0.02 -0.16 0.00 0.01 0.00 0.00 15 6 -0.08 0.20 -0.03 0.20 -0.28 0.05 0.19 -0.25 0.05 16 1 -0.17 -0.04 0.03 0.18 0.03 0.08 0.17 0.02 0.09 17 1 -0.08 0.15 0.02 -0.07 -0.14 -0.10 -0.03 -0.13 -0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5905 2708.0577 2710.9960 Red. masses -- 9.5940 1.0961 1.0943 Frc consts -- 17.0272 4.7360 4.7386 IR Inten -- 34.6498 38.5667 55.3319 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.01 0.22 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.32 0.32 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.26 -0.35 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.05 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.17 0.03 0.00 0.01 0.00 -0.02 -0.05 -0.02 8 1 0.11 0.13 0.10 0.01 0.05 0.02 0.00 0.00 0.00 9 1 0.10 0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.04 0.26 0.08 0.00 -0.01 0.00 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.01 0.00 0.01 0.00 0.02 -0.08 0.02 13 1 0.01 0.01 -0.01 0.04 -0.05 0.04 -0.41 0.54 -0.43 14 1 0.00 0.01 0.00 -0.02 -0.05 -0.02 0.17 0.52 0.21 15 6 -0.01 0.02 0.00 0.05 0.04 0.06 0.00 0.00 0.01 16 1 -0.01 0.01 0.02 -0.58 0.08 -0.51 -0.05 0.01 -0.05 17 1 0.01 0.02 0.01 -0.04 -0.54 -0.29 0.00 -0.05 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 -- 2743.5592 2746.7256 2755.0733 Red. masses -- 1.0701 1.0699 1.0720 Frc consts -- 4.7458 4.7556 4.7940 IR Inten -- 60.1064 57.4925 69.5533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 -0.01 -0.01 -0.05 -0.02 0.00 -0.01 0.00 5 6 0.02 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 -0.02 6 6 -0.03 0.03 -0.01 0.03 -0.03 0.01 0.02 -0.03 0.00 7 1 0.11 0.39 0.16 -0.08 -0.30 -0.12 0.19 0.68 0.27 8 1 0.11 0.50 0.20 0.15 0.67 0.27 0.03 0.13 0.05 9 1 -0.31 -0.03 -0.20 -0.14 -0.02 -0.10 0.37 0.03 0.24 10 1 0.38 -0.45 0.13 -0.34 0.42 -0.11 -0.25 0.30 -0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.07 0.10 -0.07 14 1 0.01 0.02 0.01 0.00 0.01 0.00 -0.03 -0.12 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.03 0.00 0.02 0.05 0.00 0.04 0.04 0.00 0.04 17 1 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.06 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 -- 2762.2917 2764.0975 2771.2229 Red. masses -- 1.0608 1.0682 1.0562 Frc consts -- 4.7688 4.8085 4.7792 IR Inten -- 223.3442 283.9225 61.3858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 5 6 -0.02 0.00 -0.01 -0.04 0.00 -0.03 0.02 0.00 0.01 6 6 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 7 1 -0.06 -0.20 -0.08 -0.04 -0.13 -0.05 0.06 0.20 0.08 8 1 0.02 0.11 0.04 0.06 0.26 0.10 -0.03 -0.13 -0.05 9 1 0.29 0.03 0.19 0.56 0.05 0.36 -0.20 -0.02 -0.13 10 1 0.16 -0.19 0.05 0.15 -0.19 0.05 -0.11 0.14 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 13 1 -0.04 0.06 -0.04 0.15 -0.22 0.16 0.23 -0.35 0.24 14 1 -0.03 -0.12 -0.04 0.10 0.38 0.14 0.16 0.61 0.22 15 6 -0.03 0.05 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 16 1 0.39 -0.02 0.36 -0.15 0.01 -0.14 0.18 -0.01 0.16 17 1 -0.08 -0.56 -0.34 0.03 0.23 0.14 -0.04 -0.27 -0.16 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1079.943802217.065262644.79934 X 0.99951 -0.01365 0.02803 Y 0.01286 0.99952 0.02822 Z -0.02840 -0.02785 0.99921 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08020 0.03907 0.03275 Rotational constants (GHZ): 1.67114 0.81402 0.68237 1 imaginary frequencies ignored. Zero-point vibrational energy 346681.5 (Joules/Mol) 82.85886 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.94 124.47 160.85 268.55 332.13 (Kelvin) 354.73 430.19 451.98 498.36 604.18 622.09 644.96 705.10 802.51 969.21 1026.60 1115.57 1177.01 1182.01 1230.72 1290.67 1301.55 1367.15 1380.46 1384.81 1418.43 1505.33 1513.40 1591.03 1678.61 1697.07 1718.38 1830.89 1874.80 1904.59 1953.68 1987.90 2079.15 2260.68 2371.63 2395.41 2497.12 3896.29 3900.51 3947.36 3951.92 3963.93 3974.32 3976.91 3987.17 Zero-point correction= 0.132044 (Hartree/Particle) Thermal correction to Energy= 0.142197 Thermal correction to Enthalpy= 0.143141 Thermal correction to Gibbs Free Energy= 0.096073 Sum of electronic and zero-point Energies= 0.127323 Sum of electronic and thermal Energies= 0.137476 Sum of electronic and thermal Enthalpies= 0.138421 Sum of electronic and thermal Free Energies= 0.091352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.230 38.126 99.064 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.227 Vibrational 87.453 32.164 27.572 Vibration 1 0.597 1.972 4.376 Vibration 2 0.601 1.959 3.737 Vibration 3 0.607 1.940 3.237 Vibration 4 0.632 1.858 2.261 Vibration 5 0.653 1.794 1.872 Vibration 6 0.661 1.768 1.755 Vibration 7 0.692 1.676 1.423 Vibration 8 0.702 1.647 1.340 Vibration 9 0.724 1.583 1.183 Vibration 10 0.783 1.427 0.892 Vibration 11 0.793 1.400 0.851 Vibration 12 0.807 1.365 0.801 Vibration 13 0.846 1.272 0.683 Vibration 14 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.645317D-44 -44.190227 -101.751758 Total V=0 0.351292D+17 16.545668 38.097808 Vib (Bot) 0.836809D-58 -58.077374 -133.728095 Vib (Bot) 1 0.330232D+01 0.518819 1.194626 Vib (Bot) 2 0.237798D+01 0.376208 0.866252 Vib (Bot) 3 0.183126D+01 0.262750 0.605005 Vib (Bot) 4 0.107358D+01 0.030834 0.070999 Vib (Bot) 5 0.852910D+00 -0.069097 -0.159101 Vib (Bot) 6 0.792887D+00 -0.100789 -0.232075 Vib (Bot) 7 0.636402D+00 -0.196269 -0.451925 Vib (Bot) 8 0.600478D+00 -0.221503 -0.510029 Vib (Bot) 9 0.533904D+00 -0.272537 -0.627539 Vib (Bot) 10 0.418169D+00 -0.378648 -0.871870 Vib (Bot) 11 0.402236D+00 -0.395520 -0.910718 Vib (Bot) 12 0.383093D+00 -0.416695 -0.959476 Vib (Bot) 13 0.338313D+00 -0.470681 -1.083784 Vib (Bot) 14 0.279253D+00 -0.554001 -1.275636 Vib (V=0) 0.455534D+03 2.658521 6.121471 Vib (V=0) 1 0.383996D+01 0.584327 1.345462 Vib (V=0) 2 0.292998D+01 0.466864 1.074995 Vib (V=0) 3 0.239829D+01 0.379902 0.874758 Vib (V=0) 4 0.168430D+01 0.226420 0.521352 Vib (V=0) 5 0.148866D+01 0.172797 0.397879 Vib (V=0) 6 0.143737D+01 0.157570 0.362818 Vib (V=0) 7 0.130933D+01 0.117048 0.269512 Vib (V=0) 8 0.128139D+01 0.107682 0.247947 Vib (V=0) 9 0.123147D+01 0.090425 0.208211 Vib (V=0) 10 0.115182D+01 0.061383 0.141341 Vib (V=0) 11 0.114171D+01 0.057556 0.132528 Vib (V=0) 12 0.112989D+01 0.053036 0.122120 Vib (V=0) 13 0.110370D+01 0.042852 0.098670 Vib (V=0) 14 0.107270D+01 0.030477 0.070177 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.900809D+06 5.954633 13.711048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073476 -0.000000754 0.000050992 2 6 0.000094420 -0.000030634 -0.000036364 3 6 0.000094387 -0.000069063 0.000021485 4 6 -0.000015802 0.000056255 0.000014622 5 6 -0.000012875 -0.000067500 0.000000269 6 6 -0.000064623 0.000035468 -0.000038970 7 1 -0.000028713 -0.000013682 0.000000515 8 1 -0.000003590 0.000009089 -0.000002533 9 1 -0.000002387 0.000022414 -0.000011124 10 1 0.000017538 -0.000008297 0.000010235 11 8 -0.001104549 0.000686450 0.000943839 12 6 -0.003616364 -0.001443682 0.004621753 13 1 -0.000003994 0.000018004 -0.000024151 14 1 -0.000035441 0.000010812 -0.000009254 15 6 0.001015665 -0.000643524 -0.000962703 16 1 0.000037497 0.000003235 -0.000021079 17 1 0.000025823 -0.000010574 0.000018748 18 8 -0.000001606 -0.000010660 0.000008274 19 16 0.003531139 0.001456644 -0.004584556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004621753 RMS 0.001163350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005414020 RMS 0.000582369 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 --- 0.00320 0.00593 0.00830 0.01066 0.01452 Eigenvalues --- 0.01714 0.01836 0.02011 0.02211 0.02302 Eigenvalues --- 0.02475 0.02873 0.03029 0.03531 0.03735 Eigenvalues --- 0.04096 0.04929 0.05408 0.05480 0.06200 Eigenvalues --- 0.06751 0.06956 0.10321 0.10933 0.11053 Eigenvalues --- 0.11118 0.11302 0.14117 0.14783 0.14963 Eigenvalues --- 0.16476 0.25932 0.25980 0.26141 0.26236 Eigenvalues --- 0.27198 0.27532 0.27740 0.28011 0.32070 Eigenvalues --- 0.36148 0.39522 0.41878 0.44315 0.50512 Eigenvalues --- 0.60242 0.63671 0.64412 0.709111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 62.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052367 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75737 -0.00001 0.00000 -0.00005 -0.00005 2.75732 R2 2.55911 0.00005 0.00000 0.00011 0.00011 2.55922 R3 2.05972 0.00001 0.00000 0.00004 0.00004 2.05976 R4 2.76186 0.00002 0.00000 -0.00005 -0.00005 2.76182 R5 2.60575 -0.00022 0.00000 -0.00019 -0.00019 2.60556 R6 2.76193 0.00005 0.00000 0.00015 0.00015 2.76209 R7 2.57893 0.00011 0.00000 -0.00012 -0.00012 2.57880 R8 2.55677 0.00004 0.00000 0.00006 0.00006 2.55683 R9 2.06066 0.00001 0.00000 0.00001 0.00001 2.06067 R10 2.73819 -0.00001 0.00000 -0.00008 -0.00008 2.73810 R11 2.05619 0.00001 0.00000 0.00006 0.00006 2.05625 R12 2.06037 -0.00001 0.00000 -0.00005 -0.00005 2.06032 R13 4.15740 -0.00111 0.00000 0.00000 0.00000 4.15740 R14 2.74442 0.00006 0.00000 -0.00002 -0.00002 2.74440 R15 2.05401 -0.00001 0.00000 -0.00003 -0.00003 2.05398 R16 2.05132 -0.00001 0.00000 -0.00003 -0.00003 2.05129 R17 4.20992 0.00541 0.00000 0.00000 0.00000 4.20992 R18 2.04826 0.00001 0.00000 0.00009 0.00009 2.04835 R19 2.04663 -0.00001 0.00000 -0.00006 -0.00006 2.04657 R20 2.70209 0.00000 0.00000 -0.00002 -0.00002 2.70207 A1 2.12232 0.00000 0.00000 0.00004 0.00004 2.12235 A2 2.04339 0.00003 0.00000 0.00025 0.00025 2.04364 A3 2.11747 -0.00003 0.00000 -0.00028 -0.00028 2.11719 A4 2.05384 0.00001 0.00000 -0.00001 -0.00001 2.05383 A5 2.10145 0.00015 0.00000 0.00008 0.00008 2.10153 A6 2.12077 -0.00015 0.00000 0.00003 0.00003 2.12080 A7 2.05853 -0.00001 0.00000 0.00002 0.00002 2.05855 A8 2.11717 0.00019 0.00000 0.00022 0.00022 2.11739 A9 2.10195 -0.00017 0.00000 -0.00020 -0.00020 2.10174 A10 2.12410 0.00000 0.00000 -0.00005 -0.00005 2.12404 A11 2.04043 0.00000 0.00000 0.00004 0.00004 2.04047 A12 2.11863 0.00000 0.00000 0.00001 0.00001 2.11864 A13 2.09871 0.00000 0.00000 0.00004 0.00004 2.09874 A14 2.12749 -0.00002 0.00000 -0.00022 -0.00022 2.12727 A15 2.05696 0.00002 0.00000 0.00018 0.00018 2.05714 A16 2.10856 0.00000 0.00000 -0.00002 -0.00002 2.10854 A17 2.12103 -0.00002 0.00000 -0.00019 -0.00019 2.12084 A18 2.05358 0.00002 0.00000 0.00021 0.00021 2.05379 A19 2.09036 0.00056 0.00000 -0.00039 -0.00039 2.08997 A20 2.13024 -0.00002 0.00000 -0.00001 -0.00001 2.13023 A21 2.10903 0.00007 0.00000 -0.00026 -0.00026 2.10877 A22 1.70039 -0.00039 0.00000 -0.00018 -0.00018 1.70021 A23 1.95692 0.00000 0.00000 0.00040 0.00040 1.95731 A24 1.59850 -0.00013 0.00000 -0.00045 -0.00045 1.59805 A25 1.80312 0.00043 0.00000 0.00037 0.00037 1.80349 A26 1.68027 0.00048 0.00000 -0.00006 -0.00006 1.68022 A27 2.16952 0.00000 0.00000 0.00019 0.00019 2.16971 A28 2.13501 0.00001 0.00000 0.00032 0.00032 2.13532 A29 1.29466 0.00012 0.00000 -0.00085 -0.00085 1.29381 A30 1.80269 -0.00054 0.00000 0.00037 0.00037 1.80306 A31 1.97556 -0.00002 0.00000 -0.00046 -0.00046 1.97510 A32 1.69928 -0.00072 0.00000 0.00059 0.00059 1.69987 A33 2.25701 0.00017 0.00000 0.00026 0.00026 2.25727 A34 1.84241 0.00023 0.00000 -0.00041 -0.00041 1.84200 D1 -0.01049 -0.00012 0.00000 0.00031 0.00031 -0.01018 D2 -3.02600 -0.00019 0.00000 -0.00056 -0.00056 -3.02656 D3 3.12956 -0.00003 0.00000 0.00054 0.00054 3.13011 D4 0.11405 -0.00010 0.00000 -0.00033 -0.00033 0.11372 D5 0.01494 -0.00001 0.00000 -0.00025 -0.00025 0.01469 D6 -3.13252 0.00004 0.00000 -0.00006 -0.00006 -3.13258 D7 -3.12504 -0.00010 0.00000 -0.00049 -0.00049 -3.12553 D8 0.01068 -0.00005 0.00000 -0.00030 -0.00030 0.01038 D9 -0.00923 0.00020 0.00000 0.00002 0.00002 -0.00921 D10 -3.03833 0.00021 0.00000 -0.00035 -0.00035 -3.03869 D11 3.00481 0.00029 0.00000 0.00090 0.00090 3.00571 D12 -0.02430 0.00030 0.00000 0.00054 0.00054 -0.02376 D13 -2.76175 0.00008 0.00000 0.00019 0.00019 -2.76156 D14 -0.09064 0.00021 0.00000 0.00061 0.00061 -0.09004 D15 1.83583 0.00049 0.00000 0.00084 0.00084 1.83667 D16 0.51084 0.00000 0.00000 -0.00072 -0.00072 0.51012 D17 -3.10124 0.00013 0.00000 -0.00030 -0.00030 -3.10154 D18 -1.17477 0.00041 0.00000 -0.00006 -0.00006 -1.17483 D19 0.02576 -0.00015 0.00000 -0.00042 -0.00042 0.02534 D20 -3.12423 -0.00006 0.00000 -0.00020 -0.00020 -3.12443 D21 3.05589 -0.00014 0.00000 -0.00003 -0.00003 3.05586 D22 -0.09410 -0.00005 0.00000 0.00020 0.00020 -0.09390 D23 0.99295 0.00055 0.00000 0.00004 0.00004 0.99299 D24 -0.31789 0.00008 0.00000 0.00112 0.00112 -0.31676 D25 2.91403 0.00023 0.00000 0.00056 0.00056 2.91460 D26 -2.03338 0.00056 0.00000 -0.00035 -0.00035 -2.03374 D27 2.93897 0.00008 0.00000 0.00073 0.00073 2.93969 D28 -0.11230 0.00024 0.00000 0.00017 0.00017 -0.11213 D29 -0.02224 0.00002 0.00000 0.00050 0.00050 -0.02174 D30 3.12829 0.00006 0.00000 0.00046 0.00046 3.12874 D31 3.12812 -0.00008 0.00000 0.00027 0.00027 3.12839 D32 -0.00454 -0.00004 0.00000 0.00023 0.00023 -0.00431 D33 0.00158 0.00007 0.00000 -0.00016 -0.00016 0.00141 D34 -3.13436 0.00002 0.00000 -0.00034 -0.00034 -3.13471 D35 3.13459 0.00003 0.00000 -0.00012 -0.00012 3.13447 D36 -0.00135 -0.00002 0.00000 -0.00031 -0.00031 -0.00165 D37 -0.68991 0.00014 0.00000 -0.00075 -0.00075 -0.69066 D38 1.47306 0.00001 0.00000 -0.00050 -0.00050 1.47256 D39 -2.87786 0.00012 0.00000 -0.00118 -0.00118 -2.87904 D40 -0.24969 0.00014 0.00000 0.00089 0.00089 -0.24880 D41 1.79401 -0.00016 0.00000 0.00104 0.00104 1.79505 D42 1.12062 -0.00011 0.00000 -0.00063 -0.00063 1.11999 D43 -1.22441 -0.00004 0.00000 -0.00105 -0.00105 -1.22546 D44 -1.01945 -0.00002 0.00000 -0.00052 -0.00052 -1.01997 D45 2.91870 0.00005 0.00000 -0.00094 -0.00094 2.91776 D46 -2.99489 -0.00005 0.00000 -0.00086 -0.00086 -2.99576 D47 0.94326 0.00003 0.00000 -0.00128 -0.00128 0.94198 Item Value Threshold Converged? 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FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:37:37 2017.