Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044102/Gau-29403.inp" -scrdir="/home/scan-user-1/run/10044102/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29404. 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 22-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1267870.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76752 -0.69512 0.00024 C -0.78975 0.7204 0.00023 C -2.03366 1.38268 0.00005 C -3.23275 0.67322 -0.00009 C -3.21063 -0.72508 -0.00007 C -1.98969 -1.39637 0.00008 C 0.45902 -1.50371 0.00039 C 0.41013 1.56133 0.00036 H -2.05345 2.47241 0.00004 H -4.18215 1.20569 -0.00021 H -4.14266 -1.28731 -0.00018 H -1.97628 -2.48616 0.00009 H 0.64608 -2.07739 -0.90159 H 0.61108 2.12024 0.90457 S 2.06759 -0.00288 -0.00018 O 2.7301 -0.00311 -1.26073 O 2.73089 -0.00307 1.25996 H 0.64625 -2.07682 0.9027 H 0.6109 2.12076 -0.90356 Add virtual bond connecting atoms S15 and C7 Dist= 4.16D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4091 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4691 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4092 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4652 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3932 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0852 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.279 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0818 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4241 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4241 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.946 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.2946 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.7594 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9316 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.1246 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9438 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.357 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.072 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.571 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.705 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1032 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.1918 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7088 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.1935 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.0978 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3516 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.1411 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.5072 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 115.7725 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.5896 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 115.773 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 103.5551 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 112.4676 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 103.5527 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 116.6599 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 101.6333 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 116.6594 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 102.6917 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 113.3744 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 102.6949 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 86.3578 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.8941 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.8922 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.7958 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.7936 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 124.5135 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9991 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9989 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0007 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0008 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -112.6316 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0199 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) 112.589 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 67.3675 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9791 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) -67.4119 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0009 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0007 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -110.7352 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0192 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 110.7771 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 69.2659 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9798 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -69.2218 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0008 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9991 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0008 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9998 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9992 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0002 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0222 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -109.7241 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 109.7661 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) 121.2486 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 11.5023 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -129.0076 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) -121.2037 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 129.05 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -11.4598 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0221 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 109.8227 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -109.8648 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.0383 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -129.1168 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 11.1957 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.0832 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -11.2384 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 129.0741 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767519 -0.695124 0.000239 2 6 0 -0.789752 0.720396 0.000226 3 6 0 -2.033661 1.382678 0.000051 4 6 0 -3.232747 0.673223 -0.000089 5 6 0 -3.210628 -0.725077 -0.000074 6 6 0 -1.989686 -1.396365 0.000080 7 6 0 0.459015 -1.503714 0.000389 8 6 0 0.410134 1.561330 0.000362 9 1 0 -2.053448 2.472409 0.000036 10 1 0 -4.182146 1.205687 -0.000209 11 1 0 -4.142661 -1.287309 -0.000182 12 1 0 -1.976281 -2.486156 0.000088 13 1 0 0.646083 -2.077393 -0.901593 14 1 0 0.611076 2.120235 0.904568 15 16 0 2.067585 -0.002880 -0.000177 16 8 0 2.730101 -0.003109 -1.260729 17 8 0 2.730890 -0.003068 1.259962 18 1 0 0.646248 -2.076824 0.902699 19 1 0 0.610902 2.120759 -0.903557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415695 0.000000 3 C 2.433182 1.409229 0.000000 4 C 2.819525 2.443450 1.393246 0.000000 5 C 2.443293 2.819580 2.414101 1.398475 0.000000 6 C 1.409053 2.433212 2.779391 2.414207 1.393315 7 C 1.469083 2.550703 3.813750 4.285809 3.751340 8 C 2.545280 1.465229 2.450316 3.749575 4.282239 9 H 3.418608 2.160203 1.089911 2.151236 3.400439 10 H 3.908038 3.426929 2.155763 1.088520 2.161411 11 H 3.426699 3.908053 3.402457 2.161395 1.088481 12 H 2.160764 3.419039 3.869259 3.400056 2.150584 13 H 2.173071 3.271471 4.468342 4.839826 4.185178 14 H 3.262603 2.177086 2.890809 4.205618 4.849701 15 S 2.918393 2.947457 4.328971 5.343279 5.327392 16 O 3.781834 3.808258 5.118926 6.132063 6.115779 17 O 3.782157 3.808577 5.119435 6.132704 6.116422 18 H 2.173078 3.271237 4.468203 4.839875 4.185417 19 H 3.262834 2.177079 2.890499 4.205384 4.849655 6 7 8 9 10 6 C 0.000000 7 C 2.451053 0.000000 8 C 3.808818 3.065434 0.000000 9 H 3.869299 4.703406 2.626652 0.000000 10 H 3.402581 5.374126 4.606031 2.477083 0.000000 11 H 2.155735 4.606762 5.370539 4.301196 2.493309 12 H 1.089873 2.625997 4.698630 4.959165 4.300645 13 H 2.867768 1.085207 3.756261 5.366666 5.907868 14 H 4.466379 3.738137 1.081823 2.835823 4.962862 15 S 4.289901 2.200000 2.279012 4.807283 6.365514 16 O 5.080078 3.000011 3.069213 5.531732 7.129464 17 O 5.080592 2.999980 3.069176 5.532205 7.130160 18 H 2.868082 1.085207 3.755812 5.366440 5.907919 19 H 4.466518 3.738582 1.081822 2.835295 4.962530 11 12 13 14 15 11 H 0.000000 12 H 2.475972 0.000000 13 H 4.936481 2.803018 0.000000 14 H 5.918441 5.360162 4.569849 0.000000 15 S 6.341681 4.745473 2.671483 2.729029 0.000000 16 O 7.104436 5.468566 2.962223 3.699644 1.424050 17 O 7.105135 5.469046 3.649872 3.021313 1.424052 18 H 4.936819 2.803554 1.804292 4.197207 2.671447 19 H 5.918393 5.360388 4.198300 1.808125 2.729077 16 17 18 19 16 O 0.000000 17 O 2.520691 0.000000 18 H 3.650090 2.962066 0.000000 19 H 3.021488 3.699433 4.569848 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767519 -0.695124 -0.000239 2 6 0 0.789752 0.720396 -0.000226 3 6 0 2.033661 1.382678 -0.000051 4 6 0 3.232747 0.673223 0.000089 5 6 0 3.210628 -0.725077 0.000074 6 6 0 1.989686 -1.396365 -0.000080 7 6 0 -0.459015 -1.503714 -0.000389 8 6 0 -0.410134 1.561330 -0.000362 9 1 0 2.053448 2.472409 -0.000036 10 1 0 4.182146 1.205687 0.000209 11 1 0 4.142661 -1.287309 0.000182 12 1 0 1.976281 -2.486156 -0.000088 13 1 0 -0.646083 -2.077393 0.901593 14 1 0 -0.611076 2.120235 -0.904568 15 16 0 -2.067585 -0.002880 0.000177 16 8 0 -2.730101 -0.003109 1.260729 17 8 0 -2.730890 -0.003068 -1.259962 18 1 0 -0.646248 -2.076824 -0.902699 19 1 0 -0.610902 2.120759 0.903557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3628171 0.6025232 0.5351019 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4045830385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191298955144E-02 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.17D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.80D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=6.32D-07 Max=7.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.39D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=3.84D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=9.70D-09 Max=1.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19125 -1.10468 -1.10196 -1.00135 -0.98788 Alpha occ. eigenvalues -- -0.88912 -0.85875 -0.78162 -0.74022 -0.73334 Alpha occ. eigenvalues -- -0.63061 -0.58672 -0.58380 -0.58028 -0.55603 Alpha occ. eigenvalues -- -0.55130 -0.54427 -0.53833 -0.52369 -0.52357 Alpha occ. eigenvalues -- -0.47052 -0.46155 -0.45838 -0.45249 -0.45056 Alpha occ. eigenvalues -- -0.40687 -0.35910 -0.34882 -0.34337 Alpha virt. eigenvalues -- -0.06018 0.00437 0.00479 0.02729 0.06855 Alpha virt. eigenvalues -- 0.08882 0.10231 0.13325 0.14692 0.16082 Alpha virt. eigenvalues -- 0.17476 0.17588 0.17818 0.18411 0.19799 Alpha virt. eigenvalues -- 0.20148 0.20339 0.21031 0.21749 0.21999 Alpha virt. eigenvalues -- 0.22109 0.22233 0.22819 0.26343 0.27043 Alpha virt. eigenvalues -- 0.27071 0.29045 0.31245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.976335 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.971068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168511 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142246 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144237 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167592 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.556092 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.547876 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847621 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852390 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848446 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823357 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826420 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.108948 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.758385 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.758398 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823350 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826427 Mulliken charges: 1 1 C 0.023665 2 C 0.028932 3 C -0.168511 4 C -0.142246 5 C -0.144237 6 C -0.167592 7 C -0.556092 8 C -0.547876 9 H 0.152379 10 H 0.147610 11 H 0.147701 12 H 0.151554 13 H 0.176643 14 H 0.173580 15 S 1.891052 16 O -0.758385 17 O -0.758398 18 H 0.176650 19 H 0.173573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023665 2 C 0.028932 3 C -0.016132 4 C 0.005363 5 C 0.003465 6 C -0.016038 7 C -0.202800 8 C -0.200724 15 S 1.891052 16 O -0.758385 17 O -0.758398 APT charges: 1 1 C 0.023665 2 C 0.028932 3 C -0.168511 4 C -0.142246 5 C -0.144237 6 C -0.167592 7 C -0.556092 8 C -0.547876 9 H 0.152379 10 H 0.147610 11 H 0.147701 12 H 0.151554 13 H 0.176643 14 H 0.173580 15 S 1.891052 16 O -0.758385 17 O -0.758398 18 H 0.176650 19 H 0.173573 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023665 2 C 0.028932 3 C -0.016132 4 C 0.005363 5 C 0.003465 6 C -0.016038 7 C -0.202800 8 C -0.200724 15 S 1.891052 16 O -0.758385 17 O -0.758398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1276 Y= -0.1068 Z= -0.0009 Tot= 3.1294 N-N= 3.324045830385D+02 E-N=-5.930770558982D+02 KE=-3.421511097749D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.276 2.995 107.648 0.003 0.000 40.906 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200516 0.000058155 0.000000773 2 6 0.000175553 -0.000052262 0.000000716 3 6 -0.000119154 0.000023517 -0.000001174 4 6 0.000008137 0.000097921 -0.000000034 5 6 0.000013530 -0.000100526 -0.000000010 6 6 -0.000122077 -0.000030646 -0.000001114 7 6 0.056373742 0.052736439 -0.000019822 8 6 0.057790428 -0.054668012 -0.000018473 9 1 0.000013029 0.000007750 0.000000026 10 1 -0.000029689 -0.000023001 0.000000050 11 1 -0.000028728 0.000023121 0.000000053 12 1 0.000015303 -0.000004340 0.000000000 13 1 0.000026965 -0.000052481 0.000033684 14 1 0.000017797 0.000067992 -0.000037889 15 16 -0.114491286 0.001899866 0.000037654 16 8 0.000055610 -0.000001678 0.000084224 17 8 0.000055655 -0.000001745 -0.000084035 18 1 0.000028138 -0.000050407 -0.000032919 19 1 0.000016532 0.000070337 0.000038291 ------------------------------------------------------------------- Cartesian Forces: Max 0.114491286 RMS 0.021109362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074654530 RMS 0.010247417 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00790 -0.00123 0.00457 0.01124 0.01157 Eigenvalues --- 0.01215 0.01235 0.01401 0.01864 0.02306 Eigenvalues --- 0.02469 0.02695 0.02768 0.02954 0.03363 Eigenvalues --- 0.03499 0.03615 0.04119 0.05046 0.05661 Eigenvalues --- 0.05730 0.06146 0.06307 0.07105 0.08871 Eigenvalues --- 0.10913 0.11203 0.11243 0.12286 0.13978 Eigenvalues --- 0.15125 0.15469 0.16483 0.23185 0.25582 Eigenvalues --- 0.25708 0.26216 0.26501 0.27063 0.27199 Eigenvalues --- 0.27799 0.28136 0.39325 0.39692 0.46995 Eigenvalues --- 0.49371 0.51385 0.52642 0.53438 0.53978 Eigenvalues --- 0.68333 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.75399 -0.42406 0.15750 -0.14248 -0.14244 D21 D24 A28 A30 A24 1 0.14199 0.14196 0.12088 0.12076 0.10004 RFO step: Lambda0=8.888610622D-02 Lambda=-3.41795912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.04204995 RMS(Int)= 0.00422586 Iteration 2 RMS(Cart)= 0.00539612 RMS(Int)= 0.00117062 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00117060 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67528 -0.00784 0.00000 -0.00453 -0.00453 2.67074 R2 2.66272 -0.00034 0.00000 0.00574 0.00572 2.66844 R3 2.77616 -0.00401 0.00000 -0.00622 -0.00606 2.77011 R4 2.66306 -0.00033 0.00000 0.00624 0.00620 2.66925 R5 2.76888 -0.00382 0.00000 -0.01790 -0.01800 2.75089 R6 2.63285 0.00049 0.00000 -0.00339 -0.00336 2.62949 R7 2.05963 0.00001 0.00000 0.00070 0.00070 2.06033 R8 2.64273 0.00102 0.00000 0.00259 0.00266 2.64540 R9 2.05701 0.00001 0.00000 -0.00012 -0.00012 2.05689 R10 2.63298 0.00048 0.00000 -0.00323 -0.00318 2.62980 R11 2.05693 0.00001 0.00000 -0.00021 -0.00021 2.05672 R12 2.05956 0.00000 0.00000 0.00060 0.00060 2.06016 R13 2.05074 0.00000 0.00000 -0.00098 -0.00098 2.04977 R14 4.15740 -0.07268 0.00000 -0.02653 -0.02642 4.13098 R15 2.05074 0.00000 0.00000 -0.00102 -0.00102 2.04972 R16 2.04435 0.00001 0.00000 -0.01183 -0.01183 2.03251 R17 4.30671 -0.07465 0.00000 0.24146 0.24127 4.54798 R18 2.04435 0.00001 0.00000 -0.01176 -0.01176 2.03258 R19 2.69106 -0.00005 0.00000 -0.00235 -0.00235 2.68872 R20 2.69107 -0.00005 0.00000 -0.00175 -0.00175 2.68931 A1 2.07600 0.00190 0.00000 -0.00221 -0.00221 2.07379 A2 2.16935 -0.00855 0.00000 0.01951 0.01925 2.18860 A3 2.03784 0.00665 0.00000 -0.01730 -0.01704 2.02079 A4 2.07575 0.00183 0.00000 -0.00214 -0.00202 2.07373 A5 2.16638 -0.00839 0.00000 0.01459 0.01405 2.18043 A6 2.04105 0.00657 0.00000 -0.01245 -0.01203 2.02902 A7 2.11808 -0.00164 0.00000 0.00394 0.00384 2.12192 A8 2.07820 0.00081 0.00000 -0.00441 -0.00436 2.07384 A9 2.08691 0.00083 0.00000 0.00047 0.00052 2.08743 A10 2.08925 -0.00021 0.00000 -0.00189 -0.00187 2.08737 A11 2.09620 0.00014 0.00000 0.00205 0.00204 2.09824 A12 2.09774 0.00007 0.00000 -0.00016 -0.00017 2.09758 A13 2.08931 -0.00022 0.00000 -0.00169 -0.00166 2.08765 A14 2.09777 0.00007 0.00000 -0.00018 -0.00019 2.09758 A15 2.09610 0.00015 0.00000 0.00187 0.00185 2.09796 A16 2.11799 -0.00166 0.00000 0.00399 0.00393 2.12191 A17 2.07940 0.00081 0.00000 -0.00260 -0.00257 2.07684 A18 2.08579 0.00085 0.00000 -0.00139 -0.00136 2.08444 A19 2.02061 -0.00003 0.00000 0.00796 0.00838 2.02899 A20 1.80798 0.00023 0.00000 0.02866 0.02872 1.83670 A21 2.02062 -0.00003 0.00000 0.01082 0.01069 2.03131 A22 1.80738 -0.00007 0.00000 -0.04426 -0.04534 1.76203 A23 1.96293 -0.00001 0.00000 0.03191 0.02989 1.99282 A24 1.80734 -0.00007 0.00000 -0.05334 -0.05259 1.75474 A25 2.03610 -0.00009 0.00000 0.03817 0.03259 2.06869 A26 1.77384 0.00059 0.00000 -0.03341 -0.03343 1.74041 A27 2.03609 -0.00010 0.00000 0.03505 0.03044 2.06653 A28 1.79231 -0.00018 0.00000 -0.08380 -0.08320 1.70911 A29 1.97876 0.00002 0.00000 0.05771 0.04994 2.02870 A30 1.79236 -0.00018 0.00000 -0.07230 -0.07116 1.72121 A31 1.50723 0.01612 0.00000 -0.02937 -0.03031 1.47692 A32 1.91801 -0.00363 0.00000 -0.00192 -0.00213 1.91588 A33 1.91798 -0.00364 0.00000 -0.00946 -0.00930 1.90868 A34 1.91630 -0.00366 0.00000 -0.00005 -0.00034 1.91596 A35 1.91626 -0.00366 0.00000 -0.00832 -0.00815 1.90811 A36 2.17317 0.00267 0.00000 0.02889 0.02884 2.20201 D1 0.00000 0.00000 0.00000 -0.00040 -0.00080 -0.00080 D2 -3.14158 0.00000 0.00000 0.00373 0.00289 -3.13868 D3 3.14157 0.00000 0.00000 -0.00446 -0.00491 3.13667 D4 0.00000 0.00000 0.00000 -0.00033 -0.00121 -0.00122 D5 -0.00001 0.00000 0.00000 -0.00201 -0.00167 -0.00168 D6 3.14159 0.00000 0.00000 -0.00049 -0.00035 3.14124 D7 -3.14159 0.00000 0.00000 0.00175 0.00205 -3.13954 D8 0.00001 0.00000 0.00000 0.00327 0.00337 0.00338 D9 -1.96579 -0.00004 0.00000 -0.00802 -0.00834 -1.97413 D10 -0.00035 0.00000 0.00000 -0.03971 -0.04116 -0.04151 D11 1.96505 0.00004 0.00000 -0.08101 -0.08168 1.88337 D12 1.17578 -0.00004 0.00000 -0.01200 -0.01233 1.16345 D13 3.14123 0.00000 0.00000 -0.04369 -0.04516 3.09607 D14 -1.17656 0.00004 0.00000 -0.08499 -0.08568 -1.26224 D15 0.00002 0.00000 0.00000 0.00255 0.00275 0.00276 D16 -3.14159 0.00000 0.00000 0.00085 0.00084 -3.14075 D17 3.14159 0.00000 0.00000 -0.00128 -0.00063 3.14096 D18 -0.00001 0.00000 0.00000 -0.00298 -0.00253 -0.00254 D19 -1.93269 -0.00011 0.00000 0.14319 0.14522 -1.78747 D20 0.00033 0.00000 0.00000 0.03844 0.03805 0.03838 D21 1.93343 0.00011 0.00000 -0.05389 -0.05558 1.87784 D22 1.20892 -0.00011 0.00000 0.14725 0.14883 1.35774 D23 -3.14124 0.00000 0.00000 0.04249 0.04165 -3.09959 D24 -1.20815 0.00011 0.00000 -0.04983 -0.05198 -1.26013 D25 -0.00001 0.00000 0.00000 -0.00230 -0.00221 -0.00223 D26 3.14158 0.00000 0.00000 -0.00231 -0.00238 3.13920 D27 3.14159 0.00000 0.00000 -0.00059 -0.00029 3.14130 D28 0.00000 0.00000 0.00000 -0.00060 -0.00046 -0.00047 D29 0.00000 0.00000 0.00000 -0.00014 -0.00029 -0.00029 D30 3.14159 0.00000 0.00000 -0.00006 -0.00016 3.14143 D31 3.14159 0.00000 0.00000 -0.00013 -0.00012 3.14147 D32 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 D33 0.00001 0.00000 0.00000 0.00230 0.00224 0.00225 D34 -3.14159 0.00000 0.00000 0.00077 0.00092 -3.14067 D35 -3.14158 0.00000 0.00000 0.00223 0.00211 -3.13947 D36 0.00000 0.00000 0.00000 0.00070 0.00079 0.00079 D37 0.00039 0.00000 0.00000 0.04436 0.04392 0.04431 D38 -1.91505 -0.00171 0.00000 0.05516 0.05512 -1.85993 D39 1.91578 0.00171 0.00000 0.02430 0.02427 1.94005 D40 2.11619 0.00004 0.00000 0.04653 0.04540 2.16159 D41 0.20075 -0.00167 0.00000 0.05732 0.05660 0.25735 D42 -2.25161 0.00174 0.00000 0.02646 0.02575 -2.22586 D43 -2.11540 -0.00003 0.00000 0.04291 0.04304 -2.07237 D44 2.25235 -0.00174 0.00000 0.05370 0.05423 2.30658 D45 -0.20001 0.00167 0.00000 0.02284 0.02339 -0.17663 D46 -0.00039 0.00000 0.00000 -0.04426 -0.04373 -0.04411 D47 1.91677 0.00170 0.00000 -0.05687 -0.05673 1.86004 D48 -1.91750 -0.00170 0.00000 -0.02310 -0.02295 -1.94045 D49 2.11252 0.00005 0.00000 -0.04701 -0.04711 2.06541 D50 -2.25351 0.00176 0.00000 -0.05963 -0.06011 -2.31362 D51 0.19540 -0.00165 0.00000 -0.02586 -0.02633 0.16907 D52 -2.11330 -0.00006 0.00000 -0.04241 -0.04153 -2.15483 D53 -0.19615 0.00165 0.00000 -0.05503 -0.05453 -0.25067 D54 2.25277 -0.00176 0.00000 -0.02126 -0.02075 2.23202 Item Value Threshold Converged? Maximum Force 0.074655 0.000450 NO RMS Force 0.010247 0.000300 NO Maximum Displacement 0.143235 0.001800 NO RMS Displacement 0.044393 0.001200 NO Predicted change in Energy= 1.768179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765323 -0.669101 0.016410 2 6 0 -0.805137 0.743634 0.016618 3 6 0 -2.061257 1.389330 -0.003831 4 6 0 -3.251080 0.668073 -0.020746 5 6 0 -3.211419 -0.731249 -0.020272 6 6 0 -1.982688 -1.384367 -0.003243 7 6 0 0.452959 -1.484207 0.030241 8 6 0 0.364282 1.610410 0.032129 9 1 0 -2.092080 2.479175 -0.004482 10 1 0 -4.207011 1.188421 -0.034108 11 1 0 -4.136267 -1.304868 -0.033269 12 1 0 -1.955295 -2.474212 -0.003795 13 1 0 0.649862 -2.067911 -0.862546 14 1 0 0.644077 2.079007 0.958931 15 16 0 2.103120 -0.052044 -0.037347 16 8 0 2.702143 -0.068494 -1.327804 17 8 0 2.791308 -0.066124 1.208238 18 1 0 0.676650 -2.001028 0.957256 19 1 0 0.616661 2.145254 -0.866289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413296 0.000000 3 C 2.432487 1.412508 0.000000 4 C 2.822836 2.447396 1.391465 0.000000 5 C 2.447161 2.822559 2.412467 1.399884 0.000000 6 C 1.412080 2.432161 2.774809 2.412806 1.391630 7 C 1.465878 2.558567 3.818331 4.284252 3.741279 8 C 2.544096 1.455706 2.435859 3.736528 4.274547 9 H 3.416483 2.160734 1.090281 2.150264 3.399998 10 H 3.911285 3.431203 2.155351 1.088459 2.162527 11 H 3.430734 3.910918 3.400769 2.162454 1.088371 12 H 2.162144 3.417282 3.864995 3.399015 2.148498 13 H 2.175313 3.285535 4.476614 4.838553 4.172001 14 H 3.229064 2.184353 2.953202 4.257083 4.870445 15 S 2.934555 3.015622 4.406895 5.402435 5.357793 16 O 3.767089 3.842920 5.154428 6.139364 6.092545 17 O 3.799166 3.874285 5.209112 6.209662 6.163146 18 H 2.176811 3.257861 4.462549 4.848469 4.205352 19 H 3.257242 2.183019 2.913160 4.225686 4.862531 6 7 8 9 10 6 C 0.000000 7 C 2.437922 0.000000 8 C 3.805024 3.095887 0.000000 9 H 3.865090 4.710289 2.605726 0.000000 10 H 3.401147 5.372373 4.591207 2.477873 0.000000 11 H 2.155255 4.593168 5.362655 4.300989 2.494292 12 H 1.090190 2.604027 4.697432 4.955275 4.299537 13 H 2.852360 1.084689 3.796320 5.378709 5.905863 14 H 4.452037 3.687206 1.075560 2.928286 5.031136 15 S 4.297682 2.186021 2.406686 4.899781 6.430903 16 O 5.043176 2.984519 3.183352 5.588056 7.140720 17 O 5.098675 2.977669 3.175603 5.638858 7.217601 18 H 2.893944 1.084665 3.741111 5.353785 5.916547 19 H 4.467626 3.742131 1.075597 2.862079 4.987571 11 12 13 14 15 11 H 0.000000 12 H 2.474849 0.000000 13 H 4.917009 2.772973 0.000000 14 H 5.940266 5.330608 4.529321 0.000000 15 S 6.363925 4.726389 2.618517 2.768168 0.000000 16 O 7.068825 5.406681 2.902755 3.751873 1.422807 17 O 7.146127 5.458768 3.589023 3.045381 1.423124 18 H 4.962858 2.841594 1.821228 4.080165 2.612008 19 H 5.931913 5.357081 4.213298 1.826628 2.779357 16 17 18 19 16 O 0.000000 17 O 2.537610 0.000000 18 H 3.613697 2.877259 0.000000 19 H 3.076184 3.731346 4.529963 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757081 -0.670243 -0.027749 2 6 0 0.820383 0.741632 -0.024881 3 6 0 2.086971 1.366297 0.002100 4 6 0 3.264554 0.625312 0.022456 5 6 0 3.201632 -0.773153 0.018935 6 6 0 1.962291 -1.405701 -0.004528 7 6 0 -0.474518 -1.464937 -0.048305 8 6 0 -0.334385 1.627773 -0.043450 9 1 0 2.135910 2.455475 0.005123 10 1 0 4.228942 1.129655 0.040849 11 1 0 4.116750 -1.362104 0.034580 12 1 0 1.916776 -2.494939 -0.006335 13 1 0 -0.684827 -2.047061 0.842455 14 1 0 -0.602477 2.102806 -0.970435 15 16 0 -2.100903 -0.005655 0.015399 16 8 0 -2.705499 -0.014706 1.303328 17 8 0 -2.784024 -0.005803 -1.233052 18 1 0 -0.702901 -1.976118 -0.977301 19 1 0 -0.581584 2.164952 0.855016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3472354 0.5945630 0.5289558 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 331.7078067723 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= 0.999985 -0.001053 -0.001802 0.005048 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155485117664E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001916754 -0.002564536 0.000066425 2 6 -0.002704558 0.002076619 0.000087040 3 6 -0.000075519 0.000020486 -0.000210981 4 6 0.000083318 -0.000286722 0.000004148 5 6 0.000069866 0.000302301 -0.000003464 6 6 -0.000066521 -0.000004849 -0.000198264 7 6 0.059459217 0.050112381 -0.002324537 8 6 0.059489806 -0.055266132 -0.002278290 9 1 0.000001802 -0.000036865 0.000000078 10 1 -0.000025151 -0.000014125 0.000011358 11 1 -0.000030448 0.000013352 0.000015805 12 1 0.000029409 0.000042419 0.000011800 13 1 -0.002217422 -0.002467605 0.000509799 14 1 -0.001526171 0.002252134 0.000334913 15 16 -0.109749447 0.005596972 0.004255732 16 8 0.001499263 -0.000107219 0.000298533 17 8 0.001545286 -0.000089063 -0.000461690 18 1 -0.002075975 -0.002198442 -0.000131206 19 1 -0.001790001 0.002618895 0.000012800 ------------------------------------------------------------------- Cartesian Forces: Max 0.109749447 RMS 0.020863020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069065649 RMS 0.009393813 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01362 -0.00074 0.00457 0.01121 0.01136 Eigenvalues --- 0.01215 0.01235 0.01400 0.01863 0.02306 Eigenvalues --- 0.02467 0.02694 0.02768 0.02954 0.03361 Eigenvalues --- 0.03525 0.03613 0.04114 0.05041 0.05633 Eigenvalues --- 0.05717 0.06141 0.06301 0.07138 0.08870 Eigenvalues --- 0.10913 0.11203 0.11243 0.12249 0.13962 Eigenvalues --- 0.15125 0.15468 0.16482 0.23180 0.25582 Eigenvalues --- 0.25708 0.26215 0.26501 0.27060 0.27193 Eigenvalues --- 0.27797 0.28136 0.39318 0.39660 0.46982 Eigenvalues --- 0.49371 0.51384 0.52636 0.53436 0.53977 Eigenvalues --- 0.68330 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.77621 0.38324 0.17883 0.17664 -0.15546 D21 A28 D24 A30 D14 1 -0.12650 -0.12617 -0.12431 -0.11457 -0.09333 RFO step: Lambda0=8.017334421D-02 Lambda=-3.17464951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.04843448 RMS(Int)= 0.00500521 Iteration 2 RMS(Cart)= 0.00662461 RMS(Int)= 0.00111441 Iteration 3 RMS(Cart)= 0.00001538 RMS(Int)= 0.00111437 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67074 -0.00517 0.00000 -0.00199 -0.00183 2.66892 R2 2.66844 -0.00052 0.00000 0.00438 0.00436 2.67280 R3 2.77011 -0.00226 0.00000 -0.00211 -0.00182 2.76829 R4 2.66925 -0.00047 0.00000 0.00469 0.00465 2.67390 R5 2.75089 -0.00138 0.00000 -0.01557 -0.01560 2.73529 R6 2.62949 0.00045 0.00000 -0.00261 -0.00258 2.62691 R7 2.06033 -0.00004 0.00000 0.00055 0.00055 2.06088 R8 2.64540 0.00071 0.00000 0.00185 0.00192 2.64732 R9 2.05689 0.00002 0.00000 -0.00006 -0.00006 2.05683 R10 2.62980 0.00046 0.00000 -0.00242 -0.00238 2.62742 R11 2.05672 0.00002 0.00000 -0.00010 -0.00010 2.05662 R12 2.06016 -0.00004 0.00000 0.00047 0.00047 2.06064 R13 2.04977 0.00051 0.00000 0.00242 0.00242 2.05218 R14 4.13098 -0.06579 0.00000 -0.07274 -0.07263 4.05835 R15 2.04972 0.00051 0.00000 0.00204 0.00204 2.05176 R16 2.03251 0.00087 0.00000 -0.00961 -0.00961 2.02291 R17 4.54798 -0.06907 0.00000 0.25163 0.25126 4.79923 R18 2.03258 0.00087 0.00000 -0.00921 -0.00921 2.02338 R19 2.68872 0.00036 0.00000 -0.00152 -0.00152 2.68720 R20 2.68931 0.00034 0.00000 -0.00067 -0.00067 2.68864 A1 2.07379 0.00152 0.00000 -0.00265 -0.00268 2.07111 A2 2.18860 -0.00779 0.00000 0.01641 0.01626 2.20486 A3 2.02079 0.00627 0.00000 -0.01379 -0.01363 2.00717 A4 2.07373 0.00148 0.00000 -0.00115 -0.00106 2.07267 A5 2.18043 -0.00771 0.00000 0.00903 0.00854 2.18897 A6 2.02902 0.00623 0.00000 -0.00790 -0.00751 2.02151 A7 2.12192 -0.00155 0.00000 0.00289 0.00279 2.12471 A8 2.07384 0.00077 0.00000 -0.00350 -0.00345 2.07039 A9 2.08743 0.00077 0.00000 0.00061 0.00065 2.08807 A10 2.08737 0.00005 0.00000 -0.00151 -0.00149 2.08588 A11 2.09824 0.00000 0.00000 0.00158 0.00157 2.09981 A12 2.09758 -0.00005 0.00000 -0.00007 -0.00008 2.09749 A13 2.08765 0.00005 0.00000 -0.00105 -0.00101 2.08664 A14 2.09758 -0.00005 0.00000 -0.00023 -0.00025 2.09733 A15 2.09796 0.00001 0.00000 0.00128 0.00126 2.09921 A16 2.12191 -0.00155 0.00000 0.00346 0.00341 2.12533 A17 2.07684 0.00074 0.00000 -0.00182 -0.00180 2.07504 A18 2.08444 0.00081 0.00000 -0.00164 -0.00162 2.08282 A19 2.02899 -0.00107 0.00000 -0.00317 -0.00259 2.02640 A20 1.83670 -0.00014 0.00000 0.03662 0.03639 1.87309 A21 2.03131 -0.00073 0.00000 0.00316 0.00327 2.03458 A22 1.76203 0.00216 0.00000 -0.02435 -0.02543 1.73660 A23 1.99282 -0.00078 0.00000 0.01501 0.01431 2.00713 A24 1.75474 0.00177 0.00000 -0.03506 -0.03396 1.72078 A25 2.06869 -0.00039 0.00000 0.03148 0.02553 2.09422 A26 1.74041 0.00046 0.00000 -0.03874 -0.03900 1.70141 A27 2.06653 -0.00077 0.00000 0.02507 0.02071 2.08724 A28 1.70911 0.00121 0.00000 -0.08116 -0.08065 1.62846 A29 2.02870 -0.00055 0.00000 0.03388 0.02702 2.05572 A30 1.72121 0.00168 0.00000 -0.05771 -0.05620 1.66501 A31 1.47692 0.01518 0.00000 -0.02740 -0.02867 1.44825 A32 1.91588 -0.00281 0.00000 0.00045 0.00041 1.91630 A33 1.90868 -0.00303 0.00000 -0.01155 -0.01120 1.89749 A34 1.91596 -0.00273 0.00000 0.00709 0.00692 1.92288 A35 1.90811 -0.00301 0.00000 -0.00798 -0.00774 1.90036 A36 2.20201 0.00126 0.00000 0.02121 0.02105 2.22306 D1 -0.00080 0.00000 0.00000 -0.00186 -0.00241 -0.00321 D2 -3.13868 0.00012 0.00000 0.00480 0.00372 -3.13496 D3 3.13667 -0.00010 0.00000 -0.00883 -0.00957 3.12710 D4 -0.00122 0.00002 0.00000 -0.00218 -0.00344 -0.00466 D5 -0.00168 -0.00005 0.00000 -0.00249 -0.00204 -0.00372 D6 3.14124 -0.00003 0.00000 -0.00024 -0.00008 3.14116 D7 -3.13954 0.00007 0.00000 0.00376 0.00426 -3.13528 D8 0.00338 0.00009 0.00000 0.00601 0.00622 0.00960 D9 -1.97413 -0.00185 0.00000 -0.04294 -0.04344 -2.01756 D10 -0.04151 0.00018 0.00000 -0.05091 -0.05267 -0.09418 D11 1.88337 0.00189 0.00000 -0.06888 -0.06941 1.81396 D12 1.16345 -0.00195 0.00000 -0.04971 -0.05035 1.11310 D13 3.09607 0.00007 0.00000 -0.05767 -0.05959 3.03648 D14 -1.26224 0.00179 0.00000 -0.07564 -0.07633 -1.33856 D15 0.00276 0.00005 0.00000 0.00501 0.00532 0.00808 D16 -3.14075 0.00004 0.00000 0.00173 0.00175 -3.13900 D17 3.14096 -0.00009 0.00000 -0.00103 -0.00020 3.14076 D18 -0.00254 -0.00010 0.00000 -0.00432 -0.00377 -0.00631 D19 -1.78747 -0.00179 0.00000 0.15392 0.15530 -1.63217 D20 0.03838 -0.00020 0.00000 0.04453 0.04365 0.08204 D21 1.87784 0.00181 0.00000 -0.03910 -0.04026 1.83759 D22 1.35774 -0.00167 0.00000 0.16041 0.16126 1.51900 D23 -3.09959 -0.00008 0.00000 0.05101 0.04961 -3.04998 D24 -1.26013 0.00193 0.00000 -0.03262 -0.03430 -1.29443 D25 -0.00223 -0.00005 0.00000 -0.00378 -0.00369 -0.00592 D26 3.13920 -0.00003 0.00000 -0.00419 -0.00430 3.13490 D27 3.14130 -0.00004 0.00000 -0.00046 -0.00008 3.14121 D28 -0.00047 -0.00002 0.00000 -0.00087 -0.00069 -0.00115 D29 -0.00029 0.00000 0.00000 -0.00064 -0.00085 -0.00114 D30 3.14143 0.00002 0.00000 -0.00054 -0.00065 3.14078 D31 3.14147 -0.00002 0.00000 -0.00023 -0.00024 3.14123 D32 0.00001 0.00000 0.00000 -0.00013 -0.00004 -0.00004 D33 0.00225 0.00005 0.00000 0.00378 0.00372 0.00597 D34 -3.14067 0.00003 0.00000 0.00152 0.00175 -3.13892 D35 -3.13947 0.00003 0.00000 0.00368 0.00352 -3.13595 D36 0.00079 0.00001 0.00000 0.00142 0.00155 0.00234 D37 0.04431 0.00035 0.00000 0.05218 0.05175 0.09606 D38 -1.85993 -0.00196 0.00000 0.05416 0.05423 -1.80570 D39 1.94005 0.00224 0.00000 0.03421 0.03418 1.97423 D40 2.16159 0.00005 0.00000 0.05240 0.05153 2.21312 D41 0.25735 -0.00226 0.00000 0.05438 0.05401 0.31136 D42 -2.22586 0.00194 0.00000 0.03443 0.03396 -2.19190 D43 -2.07237 0.00044 0.00000 0.04980 0.04957 -2.02280 D44 2.30658 -0.00187 0.00000 0.05178 0.05205 2.35863 D45 -0.17663 0.00234 0.00000 0.03183 0.03200 -0.14462 D46 -0.04411 -0.00033 0.00000 -0.05172 -0.05119 -0.09531 D47 1.86004 0.00189 0.00000 -0.06060 -0.06064 1.79940 D48 -1.94045 -0.00220 0.00000 -0.03005 -0.02992 -1.97037 D49 2.06541 -0.00027 0.00000 -0.05191 -0.05175 2.01366 D50 -2.31362 0.00195 0.00000 -0.06079 -0.06119 -2.37482 D51 0.16907 -0.00214 0.00000 -0.03024 -0.03047 0.13859 D52 -2.15483 -0.00014 0.00000 -0.05051 -0.04956 -2.20439 D53 -0.25067 0.00208 0.00000 -0.05939 -0.05901 -0.30968 D54 2.23202 -0.00201 0.00000 -0.02884 -0.02829 2.20373 Item Value Threshold Converged? Maximum Force 0.069066 0.000450 NO RMS Force 0.009394 0.000300 NO Maximum Displacement 0.156886 0.001800 NO RMS Displacement 0.051447 0.001200 NO Predicted change in Energy= 1.474894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759145 -0.637302 0.038082 2 6 0 -0.821656 0.773643 0.039428 3 6 0 -2.090115 1.398853 -0.008124 4 6 0 -3.267853 0.661387 -0.046243 5 6 0 -3.206079 -0.738148 -0.044878 6 6 0 -1.968143 -1.369968 -0.006810 7 6 0 0.457938 -1.452109 0.066015 8 6 0 0.319148 1.663845 0.074464 9 1 0 -2.135807 2.488465 -0.009469 10 1 0 -4.231516 1.166487 -0.076214 11 1 0 -4.121496 -1.326036 -0.073751 12 1 0 -1.924145 -2.459520 -0.008416 13 1 0 0.642041 -2.066246 -0.810495 14 1 0 0.679111 2.035696 1.011521 15 16 0 2.128696 -0.111085 -0.083512 16 8 0 2.662264 -0.151515 -1.400996 17 8 0 2.850761 -0.142854 1.142002 18 1 0 0.708557 -1.918471 1.013926 19 1 0 0.610944 2.184574 -0.814439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412330 0.000000 3 C 2.433011 1.414969 0.000000 4 C 2.826184 2.450269 1.390099 0.000000 5 C 2.450416 2.824552 2.411121 1.400899 0.000000 6 C 1.414387 2.431386 2.771506 2.411888 1.390370 7 C 1.464917 2.567497 3.824403 4.284972 3.734576 8 C 2.541519 1.447453 2.425199 3.726401 4.267439 9 H 3.415828 2.161018 1.090570 2.149673 3.399672 10 H 3.914598 3.434363 2.155047 1.088426 2.163363 11 H 3.433987 3.912851 3.399388 2.163173 1.088317 12 H 2.163299 3.416301 3.861941 3.398094 2.146580 13 H 2.173772 3.306016 4.485018 4.828181 4.142226 14 H 3.187645 2.188617 3.018916 4.311161 4.889263 15 S 2.937910 3.082602 4.481513 5.451682 5.371641 16 O 3.743391 3.881809 5.189301 6.136974 6.051500 17 O 3.807170 3.942370 5.302067 6.284598 6.200676 18 H 2.178948 3.246332 4.458900 4.857104 4.223577 19 H 3.250680 2.184527 2.926298 4.237368 4.868695 6 7 8 9 10 6 C 0.000000 7 C 2.428564 0.000000 8 C 3.800306 3.119055 0.000000 9 H 3.862075 4.718192 2.591109 0.000000 10 H 3.400188 5.372919 4.580241 2.478725 0.000000 11 H 2.154841 4.583301 5.355434 4.300874 2.494952 12 H 1.090441 2.587419 4.694824 4.952510 4.298428 13 H 2.818470 1.085968 3.847206 5.394763 5.894174 14 H 4.432099 3.620453 1.070477 3.028396 5.104209 15 S 4.286579 2.147588 2.539645 4.994910 6.487260 16 O 4.986888 2.950037 3.310998 5.650427 7.142575 17 O 5.103667 2.932149 3.288292 5.754614 7.304593 18 H 2.916759 1.085743 3.723871 5.344046 5.925343 19 H 4.465280 3.744873 1.070725 2.878361 5.003089 11 12 13 14 15 11 H 0.000000 12 H 2.473339 0.000000 13 H 4.876678 2.717224 0.000000 14 H 5.960276 5.293786 4.488546 0.000000 15 S 6.367189 4.684688 2.561503 2.812306 0.000000 16 O 7.011454 5.319898 2.845380 3.812745 1.422004 17 O 7.175678 5.430482 3.519961 3.078826 1.422769 18 H 4.986325 2.875593 1.831603 3.954277 2.547117 19 H 5.938770 5.352005 4.250936 1.833287 2.847434 16 17 18 19 16 O 0.000000 17 O 2.549989 0.000000 18 H 3.573647 2.785365 0.000000 19 H 3.163744 3.776422 4.493042 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740801 -0.639345 -0.065021 2 6 0 0.855560 0.768266 -0.053374 3 6 0 2.145813 1.345519 0.011147 4 6 0 3.295008 0.564532 0.053411 5 6 0 3.181435 -0.831682 0.039161 6 6 0 1.921348 -1.416753 -0.015658 7 6 0 -0.505323 -1.408131 -0.111129 8 6 0 -0.251098 1.700481 -0.090877 9 1 0 2.231832 2.432632 0.022502 10 1 0 4.276403 1.033229 0.096539 11 1 0 4.074130 -1.453380 0.071127 12 1 0 1.836995 -2.503894 -0.024047 13 1 0 -0.720250 -2.022407 0.758238 14 1 0 -0.588250 2.093362 -1.027837 15 16 0 -2.126570 -0.007306 0.035097 16 8 0 -2.673576 -0.039048 1.347298 17 8 0 -2.837816 -0.001863 -1.197125 18 1 0 -0.764168 -1.856822 -1.065337 19 1 0 -0.531705 2.224141 0.799905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315033 0.5884580 0.5242965 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 331.1952821092 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= 0.999972 -0.003564 -0.001996 0.006217 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.298869398886E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-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 -0.002916521 -0.004545150 0.000338009 2 6 -0.004735318 0.003271336 0.000288625 3 6 -0.000302281 -0.000012747 -0.000681265 4 6 0.000242140 -0.000345148 0.000017135 5 6 0.000198623 0.000400227 -0.000015464 6 6 -0.000219833 0.000033309 -0.000603732 7 6 0.058969625 0.045978573 -0.005015552 8 6 0.057182783 -0.053772517 -0.004756799 9 1 -0.000018322 -0.000064602 -0.000002535 10 1 -0.000021711 -0.000005783 0.000034672 11 1 -0.000032980 0.000003121 0.000050030 12 1 0.000026328 0.000071045 0.000039023 13 1 -0.003989374 -0.004376061 0.001160395 14 1 -0.002086333 0.003536513 0.001459287 15 16 -0.100612010 0.009183935 0.008316735 16 8 0.002436355 -0.000380865 0.000209843 17 8 0.002610125 -0.000289281 -0.000734457 18 1 -0.003654955 -0.003598936 0.000181637 19 1 -0.003076342 0.004913031 -0.000285585 ------------------------------------------------------------------- Cartesian Forces: Max 0.100612010 RMS 0.019766050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061637750 RMS 0.008367329 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02281 0.00009 0.00457 0.01115 0.01169 Eigenvalues --- 0.01215 0.01241 0.01400 0.01862 0.02306 Eigenvalues --- 0.02463 0.02694 0.02767 0.02954 0.03352 Eigenvalues --- 0.03549 0.03617 0.04101 0.05024 0.05530 Eigenvalues --- 0.05700 0.06124 0.06291 0.07185 0.08867 Eigenvalues --- 0.10913 0.11202 0.11241 0.12160 0.13916 Eigenvalues --- 0.15124 0.15467 0.16480 0.23162 0.25582 Eigenvalues --- 0.25707 0.26214 0.26500 0.27050 0.27180 Eigenvalues --- 0.27794 0.28136 0.39295 0.39587 0.46944 Eigenvalues --- 0.49371 0.51381 0.52620 0.53434 0.53976 Eigenvalues --- 0.68322 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.78394 -0.35396 -0.21098 -0.20638 0.15545 A28 D21 D14 A30 D24 1 0.13266 0.10011 0.09981 0.09794 0.09551 RFO step: Lambda0=6.661908959D-02 Lambda=-3.15459269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.04558789 RMS(Int)= 0.00537291 Iteration 2 RMS(Cart)= 0.00733852 RMS(Int)= 0.00092630 Iteration 3 RMS(Cart)= 0.00001823 RMS(Int)= 0.00092623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66892 -0.00317 0.00000 0.00001 0.00029 2.66920 R2 2.67280 -0.00048 0.00000 0.00443 0.00442 2.67723 R3 2.76829 -0.00135 0.00000 -0.00022 0.00015 2.76845 R4 2.67390 -0.00035 0.00000 0.00441 0.00438 2.67829 R5 2.73529 0.00056 0.00000 -0.01281 -0.01280 2.72249 R6 2.62691 0.00027 0.00000 -0.00293 -0.00292 2.62399 R7 2.06088 -0.00006 0.00000 0.00040 0.00040 2.06128 R8 2.64732 0.00055 0.00000 0.00198 0.00201 2.64933 R9 2.05683 0.00002 0.00000 -0.00004 -0.00004 2.05679 R10 2.62742 0.00031 0.00000 -0.00269 -0.00267 2.62475 R11 2.05662 0.00002 0.00000 0.00002 0.00002 2.05664 R12 2.06064 -0.00007 0.00000 0.00040 0.00040 2.06104 R13 2.05218 0.00086 0.00000 0.00502 0.00502 2.05721 R14 4.05835 -0.05759 0.00000 -0.08955 -0.08942 3.96893 R15 2.05176 0.00086 0.00000 0.00413 0.00413 2.05588 R16 2.02291 0.00180 0.00000 -0.00536 -0.00536 2.01755 R17 4.79923 -0.06164 0.00000 0.25680 0.25634 5.05557 R18 2.02338 0.00179 0.00000 -0.00463 -0.00463 2.01875 R19 2.68720 0.00073 0.00000 -0.00067 -0.00067 2.68653 R20 2.68864 0.00070 0.00000 0.00032 0.00032 2.68897 A1 2.07111 0.00116 0.00000 -0.00375 -0.00383 2.06727 A2 2.20486 -0.00687 0.00000 0.01494 0.01503 2.21988 A3 2.00717 0.00570 0.00000 -0.01126 -0.01130 1.99587 A4 2.07267 0.00115 0.00000 -0.00017 -0.00011 2.07256 A5 2.18897 -0.00685 0.00000 0.00523 0.00491 2.19388 A6 2.02151 0.00570 0.00000 -0.00513 -0.00489 2.01662 A7 2.12471 -0.00138 0.00000 0.00216 0.00211 2.12682 A8 2.07039 0.00071 0.00000 -0.00291 -0.00288 2.06751 A9 2.08807 0.00067 0.00000 0.00072 0.00074 2.08881 A10 2.08588 0.00022 0.00000 -0.00131 -0.00129 2.08459 A11 2.09981 -0.00009 0.00000 0.00159 0.00158 2.10139 A12 2.09749 -0.00012 0.00000 -0.00028 -0.00029 2.09720 A13 2.08664 0.00022 0.00000 -0.00050 -0.00046 2.08618 A14 2.09733 -0.00013 0.00000 -0.00062 -0.00064 2.09669 A15 2.09921 -0.00009 0.00000 0.00112 0.00110 2.10031 A16 2.12533 -0.00137 0.00000 0.00351 0.00350 2.12883 A17 2.07504 0.00065 0.00000 -0.00177 -0.00177 2.07327 A18 2.08282 0.00072 0.00000 -0.00175 -0.00175 2.08107 A19 2.02640 -0.00198 0.00000 -0.01372 -0.01358 2.01283 A20 1.87309 -0.00032 0.00000 0.04147 0.04134 1.91442 A21 2.03458 -0.00128 0.00000 -0.00308 -0.00322 2.03136 A22 1.73660 0.00391 0.00000 -0.00619 -0.00695 1.72965 A23 2.00713 -0.00117 0.00000 0.00337 0.00320 2.01033 A24 1.72078 0.00314 0.00000 -0.01595 -0.01499 1.70579 A25 2.09422 -0.00017 0.00000 0.02575 0.02004 2.11427 A26 1.70141 0.00037 0.00000 -0.03962 -0.03985 1.66155 A27 2.08724 -0.00103 0.00000 0.01487 0.01159 2.09883 A28 1.62846 0.00192 0.00000 -0.08059 -0.08004 1.54842 A29 2.05572 -0.00052 0.00000 0.01033 0.00509 2.06081 A30 1.66501 0.00310 0.00000 -0.03815 -0.03687 1.62814 A31 1.44825 0.01363 0.00000 -0.02967 -0.03082 1.41743 A32 1.91630 -0.00211 0.00000 0.00165 0.00173 1.91802 A33 1.89749 -0.00247 0.00000 -0.01297 -0.01257 1.88492 A34 1.92288 -0.00173 0.00000 0.01722 0.01709 1.93998 A35 1.90036 -0.00239 0.00000 -0.00701 -0.00699 1.89338 A36 2.22306 0.00015 0.00000 0.01355 0.01329 2.23635 D1 -0.00321 0.00001 0.00000 -0.00335 -0.00382 -0.00703 D2 -3.13496 0.00025 0.00000 0.00547 0.00453 -3.13043 D3 3.12710 -0.00018 0.00000 -0.01215 -0.01284 3.11425 D4 -0.00466 0.00006 0.00000 -0.00332 -0.00448 -0.00914 D5 -0.00372 -0.00012 0.00000 -0.00268 -0.00230 -0.00602 D6 3.14116 -0.00005 0.00000 0.00040 0.00054 -3.14149 D7 -3.13528 0.00012 0.00000 0.00497 0.00542 -3.12986 D8 0.00960 0.00019 0.00000 0.00806 0.00826 0.01786 D9 -2.01756 -0.00336 0.00000 -0.06010 -0.06040 -2.07796 D10 -0.09418 0.00022 0.00000 -0.04830 -0.04983 -0.14402 D11 1.81396 0.00322 0.00000 -0.04291 -0.04335 1.77061 D12 1.11310 -0.00356 0.00000 -0.06858 -0.06907 1.04403 D13 3.03648 0.00002 0.00000 -0.05678 -0.05850 2.97798 D14 -1.33856 0.00302 0.00000 -0.05139 -0.05202 -1.39058 D15 0.00808 0.00010 0.00000 0.00730 0.00757 0.01565 D16 -3.13900 0.00008 0.00000 0.00262 0.00264 -3.13636 D17 3.14076 -0.00018 0.00000 -0.00063 0.00010 3.14086 D18 -0.00631 -0.00020 0.00000 -0.00531 -0.00483 -0.01114 D19 -1.63217 -0.00276 0.00000 0.14860 0.14942 -1.48275 D20 0.08204 -0.00032 0.00000 0.03564 0.03474 0.11678 D21 1.83759 0.00329 0.00000 -0.02947 -0.03001 1.80757 D22 1.51900 -0.00251 0.00000 0.15717 0.15752 1.67653 D23 -3.04998 -0.00007 0.00000 0.04421 0.04285 -3.00713 D24 -1.29443 0.00354 0.00000 -0.02090 -0.02191 -1.31634 D25 -0.00592 -0.00011 0.00000 -0.00509 -0.00502 -0.01093 D26 3.13490 -0.00007 0.00000 -0.00593 -0.00603 3.12887 D27 3.14121 -0.00008 0.00000 -0.00035 -0.00002 3.14120 D28 -0.00115 -0.00004 0.00000 -0.00119 -0.00103 -0.00219 D29 -0.00114 0.00001 0.00000 -0.00107 -0.00125 -0.00239 D30 3.14078 0.00003 0.00000 -0.00118 -0.00127 3.13951 D31 3.14123 -0.00004 0.00000 -0.00023 -0.00024 3.14099 D32 -0.00004 -0.00001 0.00000 -0.00034 -0.00026 -0.00030 D33 0.00597 0.00011 0.00000 0.00498 0.00493 0.01091 D34 -3.13892 0.00004 0.00000 0.00187 0.00208 -3.13684 D35 -3.13595 0.00009 0.00000 0.00508 0.00495 -3.13100 D36 0.00234 0.00002 0.00000 0.00198 0.00210 0.00444 D37 0.09606 0.00078 0.00000 0.04451 0.04423 0.14029 D38 -1.80570 -0.00200 0.00000 0.03626 0.03637 -1.76933 D39 1.97423 0.00263 0.00000 0.02800 0.02802 2.00225 D40 2.21312 0.00027 0.00000 0.04230 0.04184 2.25496 D41 0.31136 -0.00252 0.00000 0.03405 0.03398 0.34534 D42 -2.19190 0.00212 0.00000 0.02579 0.02563 -2.16627 D43 -2.02280 0.00089 0.00000 0.03999 0.03960 -1.98320 D44 2.35863 -0.00190 0.00000 0.03174 0.03174 2.39037 D45 -0.14462 0.00273 0.00000 0.02348 0.02338 -0.12124 D46 -0.09531 -0.00073 0.00000 -0.04340 -0.04302 -0.13832 D47 1.79940 0.00175 0.00000 -0.05202 -0.05237 1.74703 D48 -1.97037 -0.00252 0.00000 -0.02035 -0.02044 -1.99081 D49 2.01366 -0.00049 0.00000 -0.03804 -0.03745 1.97621 D50 -2.37482 0.00199 0.00000 -0.04666 -0.04680 -2.42162 D51 0.13859 -0.00228 0.00000 -0.01499 -0.01487 0.12372 D52 -2.20439 -0.00039 0.00000 -0.04320 -0.04222 -2.24660 D53 -0.30968 0.00209 0.00000 -0.05182 -0.05157 -0.36125 D54 2.20373 -0.00219 0.00000 -0.02015 -0.01964 2.18409 Item Value Threshold Converged? Maximum Force 0.061638 0.000450 NO RMS Force 0.008367 0.000300 NO Maximum Displacement 0.182704 0.001800 NO RMS Displacement 0.049548 0.001200 NO Predicted change in Energy= 1.212590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749658 -0.602620 0.058805 2 6 0 -0.838481 0.807059 0.062927 3 6 0 -2.119169 1.409608 -0.011086 4 6 0 -3.282536 0.653734 -0.068649 5 6 0 -3.195887 -0.745550 -0.066930 6 6 0 -1.948626 -1.354135 -0.010611 7 6 0 0.470127 -1.413165 0.095736 8 6 0 0.275219 1.719443 0.115678 9 1 0 -2.181975 2.498580 -0.012578 10 1 0 -4.254573 1.141379 -0.113090 11 1 0 -4.100582 -1.348999 -0.109760 12 1 0 -1.886564 -2.443018 -0.014049 13 1 0 0.622562 -2.064589 -0.763053 14 1 0 0.713971 2.001784 1.047147 15 16 0 2.150705 -0.173066 -0.125468 16 8 0 2.635082 -0.248198 -1.459942 17 8 0 2.897586 -0.224770 1.084597 18 1 0 0.733680 -1.846636 1.058144 19 1 0 0.592623 2.232857 -0.765725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412481 0.000000 3 C 2.435057 1.417288 0.000000 4 C 2.830218 2.452392 1.388554 0.000000 5 C 2.453625 2.825743 2.409802 1.401965 0.000000 6 C 1.416727 2.430759 2.768999 2.411269 1.388959 7 C 1.464999 2.577387 3.831958 4.287373 3.729856 8 C 2.538816 1.440678 2.417677 3.718512 4.261234 9 H 3.416734 2.161463 1.090783 2.148916 3.399317 10 H 3.918611 3.436923 2.154601 1.088407 2.164128 11 H 3.437177 3.914041 3.397889 2.163753 1.088328 12 H 2.164469 3.415758 3.859642 3.397291 2.144416 13 H 2.166978 3.326147 4.489163 4.808457 4.099391 14 H 3.146736 2.192296 3.081754 4.362832 4.906730 15 S 2.937786 3.151408 4.555191 5.496084 5.377473 16 O 3.726752 3.936793 5.239313 6.145517 6.015650 17 O 3.807547 4.008326 5.388835 6.347886 6.223154 18 H 2.178657 3.241025 4.459273 4.863280 4.233164 19 H 3.243686 2.183488 2.932752 4.242216 4.869500 6 7 8 9 10 6 C 0.000000 7 C 2.421809 0.000000 8 C 3.795829 3.138728 0.000000 9 H 3.859776 4.727274 2.580951 0.000000 10 H 3.399336 5.375136 4.572255 2.479468 0.000000 11 H 2.154246 4.575776 5.349187 4.300508 2.495137 12 H 1.090655 2.574226 4.692144 4.950420 4.297112 13 H 2.771628 1.088627 3.900219 5.408433 5.872574 14 H 4.412535 3.553381 1.067639 3.123511 5.174251 15 S 4.267626 2.100267 2.675292 5.091419 6.538770 16 O 4.932954 2.909350 3.452990 5.730942 7.156276 17 O 5.095166 2.877966 3.405228 5.867058 7.379309 18 H 2.929088 1.087927 3.716900 5.341197 5.931500 19 H 4.460342 3.748412 1.068275 2.887254 5.011244 11 12 13 14 15 11 H 0.000000 12 H 2.471420 0.000000 13 H 4.821510 2.645738 0.000000 14 H 5.978804 5.257868 4.452029 0.000000 15 S 6.360948 4.632995 2.513881 2.858181 0.000000 16 O 6.957294 5.230022 2.799137 3.877961 1.421650 17 O 7.187819 5.386626 3.460416 3.118833 1.422941 18 H 4.998173 2.893259 1.837555 3.848486 2.491934 19 H 5.940215 5.345576 4.297551 1.831564 2.937007 16 17 18 19 16 O 0.000000 17 O 2.558151 0.000000 18 H 3.537102 2.704374 0.000000 19 H 3.287736 3.844018 4.470867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722875 -0.604385 -0.101970 2 6 0 0.895208 0.797291 -0.075373 3 6 0 2.208200 1.320828 0.027898 4 6 0 3.323747 0.495958 0.084710 5 6 0 3.154283 -0.895355 0.052520 6 6 0 1.874045 -1.427266 -0.032753 7 6 0 -0.542193 -1.339883 -0.171740 8 6 0 -0.161548 1.775304 -0.123447 9 1 0 2.335463 2.403870 0.053042 10 1 0 4.322268 0.923811 0.151997 11 1 0 4.020889 -1.552389 0.094439 12 1 0 1.747461 -2.510362 -0.052958 13 1 0 -0.745197 -1.998247 0.671145 14 1 0 -0.569490 2.102014 -1.054413 15 16 0 -2.149229 -0.006544 0.053563 16 8 0 -2.656136 -0.079564 1.379761 17 8 0 -2.880579 0.010763 -1.166924 18 1 0 -0.817282 -1.737385 -1.146370 19 1 0 -0.460440 2.288846 0.764330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3139204 0.5827513 0.5198230 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 330.7128983639 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= 0.999954 -0.006638 -0.001426 0.006820 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.417994707534E-01 A.U. after 19 cycles NFock= 18 Conv=0.46D-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 -0.003378643 -0.005395333 0.000873978 2 6 -0.005412185 0.003938156 0.000573982 3 6 -0.000669178 -0.000047081 -0.001325737 4 6 0.000419596 -0.000099020 0.000035944 5 6 0.000344043 0.000215395 -0.000029313 6 6 -0.000416386 0.000019488 -0.001093839 7 6 0.054971915 0.040209091 -0.007015998 8 6 0.052816266 -0.050525990 -0.006607555 9 1 -0.000013777 -0.000067890 -0.000005785 10 1 -0.000024819 0.000003062 0.000057381 11 1 -0.000033117 -0.000008815 0.000084777 12 1 0.000003477 0.000076320 0.000061406 13 1 -0.004832477 -0.005539921 0.001957494 14 1 -0.002267306 0.003717713 0.002523148 15 16 -0.088885765 0.011820110 0.010560698 16 8 0.002846654 -0.000608356 -0.000049348 17 8 0.003342280 -0.000360682 -0.000874220 18 1 -0.004495323 -0.004095899 0.000582018 19 1 -0.004315255 0.006749652 -0.000309032 ------------------------------------------------------------------- Cartesian Forces: Max 0.088885765 RMS 0.018026122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053511990 RMS 0.007261737 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02971 0.00037 0.00455 0.01112 0.01207 Eigenvalues --- 0.01218 0.01346 0.01400 0.01860 0.02305 Eigenvalues --- 0.02455 0.02692 0.02767 0.02953 0.03338 Eigenvalues --- 0.03557 0.03634 0.04081 0.04990 0.05398 Eigenvalues --- 0.05680 0.06095 0.06286 0.07240 0.08862 Eigenvalues --- 0.10913 0.11201 0.11239 0.12043 0.13851 Eigenvalues --- 0.15123 0.15466 0.16475 0.23132 0.25581 Eigenvalues --- 0.25705 0.26213 0.26499 0.27040 0.27170 Eigenvalues --- 0.27792 0.28135 0.39254 0.39518 0.46894 Eigenvalues --- 0.49371 0.51375 0.52602 0.53432 0.53975 Eigenvalues --- 0.68310 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.78070 -0.35494 -0.22775 -0.22229 0.15797 A28 D14 D11 D53 D47 1 0.13854 0.10013 0.09475 0.08959 0.08517 RFO step: Lambda0=5.377179587D-02 Lambda=-2.85302729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.05555300 RMS(Int)= 0.00533760 Iteration 2 RMS(Cart)= 0.00722639 RMS(Int)= 0.00087166 Iteration 3 RMS(Cart)= 0.00001827 RMS(Int)= 0.00087159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66920 -0.00187 0.00000 0.00035 0.00063 2.66983 R2 2.67723 -0.00032 0.00000 0.00600 0.00597 2.68320 R3 2.76845 -0.00078 0.00000 -0.00041 0.00004 2.76849 R4 2.67829 -0.00006 0.00000 0.00612 0.00606 2.68435 R5 2.72249 0.00144 0.00000 -0.01091 -0.01092 2.71156 R6 2.62399 0.00002 0.00000 -0.00470 -0.00467 2.61932 R7 2.06128 -0.00007 0.00000 0.00031 0.00031 2.06160 R8 2.64933 0.00062 0.00000 0.00381 0.00389 2.65322 R9 2.05679 0.00002 0.00000 0.00000 0.00000 2.05679 R10 2.62475 0.00012 0.00000 -0.00424 -0.00420 2.62056 R11 2.05664 0.00003 0.00000 0.00012 0.00012 2.05676 R12 2.06104 -0.00008 0.00000 0.00038 0.00038 2.06142 R13 2.05721 0.00109 0.00000 0.00696 0.00696 2.06416 R14 3.96893 -0.04874 0.00000 -0.08299 -0.08273 3.88620 R15 2.05588 0.00106 0.00000 0.00549 0.00549 2.06137 R16 2.01755 0.00225 0.00000 -0.00010 -0.00010 2.01744 R17 5.05557 -0.05351 0.00000 0.25658 0.25598 5.31155 R18 2.01875 0.00222 0.00000 0.00063 0.00063 2.01938 R19 2.68653 0.00105 0.00000 0.00028 0.00028 2.68681 R20 2.68897 0.00102 0.00000 0.00184 0.00184 2.69081 A1 2.06727 0.00094 0.00000 -0.00440 -0.00446 2.06282 A2 2.21988 -0.00598 0.00000 0.01271 0.01259 2.23248 A3 1.99587 0.00504 0.00000 -0.00851 -0.00841 1.98746 A4 2.07256 0.00082 0.00000 0.00039 0.00047 2.07303 A5 2.19388 -0.00576 0.00000 0.00269 0.00203 2.19591 A6 2.01662 0.00494 0.00000 -0.00326 -0.00274 2.01388 A7 2.12682 -0.00118 0.00000 0.00160 0.00148 2.12829 A8 2.06751 0.00061 0.00000 -0.00304 -0.00298 2.06453 A9 2.08881 0.00057 0.00000 0.00137 0.00141 2.09023 A10 2.08459 0.00030 0.00000 -0.00112 -0.00109 2.08351 A11 2.10139 -0.00014 0.00000 0.00222 0.00220 2.10359 A12 2.09720 -0.00016 0.00000 -0.00110 -0.00112 2.09608 A13 2.08618 0.00031 0.00000 -0.00005 -0.00001 2.08618 A14 2.09669 -0.00016 0.00000 -0.00151 -0.00153 2.09516 A15 2.10031 -0.00014 0.00000 0.00156 0.00153 2.10185 A16 2.12883 -0.00119 0.00000 0.00342 0.00337 2.13220 A17 2.07327 0.00058 0.00000 -0.00214 -0.00212 2.07115 A18 2.08107 0.00061 0.00000 -0.00131 -0.00128 2.07979 A19 2.01283 -0.00249 0.00000 -0.02164 -0.02185 1.99098 A20 1.91442 -0.00043 0.00000 0.04338 0.04286 1.95728 A21 2.03136 -0.00170 0.00000 -0.00793 -0.00854 2.02281 A22 1.72965 0.00484 0.00000 0.00758 0.00685 1.73650 A23 2.01033 -0.00146 0.00000 -0.00457 -0.00495 2.00537 A24 1.70579 0.00394 0.00000 -0.00186 -0.00048 1.70531 A25 2.11427 0.00015 0.00000 0.02082 0.01513 2.12940 A26 1.66155 0.00040 0.00000 -0.03780 -0.03827 1.62328 A27 2.09883 -0.00102 0.00000 0.00655 0.00519 2.10402 A28 1.54842 0.00219 0.00000 -0.08915 -0.08871 1.45970 A29 2.06081 -0.00011 0.00000 -0.00818 -0.01105 2.04976 A30 1.62814 0.00420 0.00000 -0.00465 -0.00328 1.62486 A31 1.41743 0.01166 0.00000 -0.03589 -0.03720 1.38023 A32 1.91802 -0.00156 0.00000 0.00403 0.00425 1.92227 A33 1.88492 -0.00184 0.00000 -0.01474 -0.01421 1.87071 A34 1.93998 -0.00085 0.00000 0.03265 0.03243 1.97241 A35 1.89338 -0.00185 0.00000 -0.01037 -0.01043 1.88295 A36 2.23635 -0.00066 0.00000 0.00609 0.00565 2.24200 D1 -0.00703 0.00003 0.00000 -0.00494 -0.00558 -0.01261 D2 -3.13043 0.00035 0.00000 0.00799 0.00673 -3.12370 D3 3.11425 -0.00021 0.00000 -0.01789 -0.01886 3.09540 D4 -0.00914 0.00011 0.00000 -0.00496 -0.00656 -0.01570 D5 -0.00602 -0.00018 0.00000 -0.00413 -0.00363 -0.00965 D6 -3.14149 -0.00007 0.00000 0.00071 0.00087 -3.14062 D7 -3.12986 0.00015 0.00000 0.00695 0.00759 -3.12227 D8 0.01786 0.00026 0.00000 0.01180 0.01209 0.02996 D9 -2.07796 -0.00425 0.00000 -0.09293 -0.09307 -2.17103 D10 -0.14402 0.00008 0.00000 -0.06783 -0.06980 -0.21382 D11 1.77061 0.00377 0.00000 -0.04616 -0.04693 1.72369 D12 1.04403 -0.00452 0.00000 -0.10540 -0.10584 0.93819 D13 2.97798 -0.00019 0.00000 -0.08030 -0.08258 2.89540 D14 -1.39058 0.00350 0.00000 -0.05863 -0.05970 -1.45028 D15 0.01565 0.00014 0.00000 0.01100 0.01136 0.02701 D16 -3.13636 0.00010 0.00000 0.00383 0.00387 -3.13249 D17 3.14086 -0.00026 0.00000 -0.00058 0.00037 3.14123 D18 -0.01114 -0.00029 0.00000 -0.00776 -0.00713 -0.01827 D19 -1.48275 -0.00314 0.00000 0.17066 0.17115 -1.31160 D20 0.11678 -0.00032 0.00000 0.04537 0.04417 0.16095 D21 1.80757 0.00467 0.00000 0.01837 0.01816 1.82573 D22 1.67653 -0.00279 0.00000 0.18320 0.18305 1.85958 D23 -3.00713 0.00003 0.00000 0.05791 0.05608 -2.95105 D24 -1.31634 0.00502 0.00000 0.03091 0.03007 -1.28627 D25 -0.01093 -0.00016 0.00000 -0.00775 -0.00765 -0.01859 D26 3.12887 -0.00010 0.00000 -0.00908 -0.00921 3.11966 D27 3.14120 -0.00013 0.00000 -0.00047 -0.00002 3.14117 D28 -0.00219 -0.00007 0.00000 -0.00179 -0.00158 -0.00376 D29 -0.00239 0.00002 0.00000 -0.00152 -0.00176 -0.00415 D30 3.13951 0.00004 0.00000 -0.00188 -0.00199 3.13752 D31 3.14099 -0.00004 0.00000 -0.00020 -0.00022 3.14077 D32 -0.00030 -0.00002 0.00000 -0.00056 -0.00045 -0.00075 D33 0.01091 0.00016 0.00000 0.00750 0.00746 0.01836 D34 -3.13684 0.00005 0.00000 0.00263 0.00293 -3.13391 D35 -3.13100 0.00014 0.00000 0.00786 0.00768 -3.12331 D36 0.00444 0.00003 0.00000 0.00299 0.00316 0.00760 D37 0.14029 0.00114 0.00000 0.05937 0.05910 0.19938 D38 -1.76933 -0.00185 0.00000 0.03659 0.03682 -1.73250 D39 2.00225 0.00272 0.00000 0.03888 0.03897 2.04121 D40 2.25496 0.00063 0.00000 0.05620 0.05574 2.31070 D41 0.34534 -0.00236 0.00000 0.03341 0.03347 0.37881 D42 -2.16627 0.00221 0.00000 0.03571 0.03561 -2.13066 D43 -1.98320 0.00124 0.00000 0.05276 0.05209 -1.93112 D44 2.39037 -0.00175 0.00000 0.02998 0.02981 2.42018 D45 -0.12124 0.00282 0.00000 0.03227 0.03196 -0.08928 D46 -0.13832 -0.00102 0.00000 -0.05704 -0.05657 -0.19490 D47 1.74703 0.00149 0.00000 -0.06671 -0.06748 1.67956 D48 -1.99081 -0.00273 0.00000 -0.03126 -0.03160 -2.02241 D49 1.97621 -0.00066 0.00000 -0.04549 -0.04388 1.93233 D50 -2.42162 0.00186 0.00000 -0.05516 -0.05478 -2.47639 D51 0.12372 -0.00236 0.00000 -0.01971 -0.01890 0.10482 D52 -2.24660 -0.00063 0.00000 -0.05844 -0.05730 -2.30390 D53 -0.36125 0.00189 0.00000 -0.06811 -0.06820 -0.42945 D54 2.18409 -0.00233 0.00000 -0.03266 -0.03232 2.15177 Item Value Threshold Converged? Maximum Force 0.053512 0.000450 NO RMS Force 0.007262 0.000300 NO Maximum Displacement 0.211648 0.001800 NO RMS Displacement 0.059166 0.001200 NO Predicted change in Energy= 9.484376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738692 -0.567959 0.086937 2 6 0 -0.854891 0.840044 0.095279 3 6 0 -2.146789 1.420223 -0.015174 4 6 0 -3.293580 0.646193 -0.098696 5 6 0 -3.181541 -0.753354 -0.096729 6 6 0 -1.926854 -1.338461 -0.016384 7 6 0 0.486085 -1.370412 0.134645 8 6 0 0.233493 1.771972 0.171852 9 1 0 -2.226527 2.508253 -0.016587 10 1 0 -4.273707 1.115182 -0.162194 11 1 0 -4.075163 -1.371642 -0.158031 12 1 0 -1.846241 -2.426316 -0.022614 13 1 0 0.587783 -2.077789 -0.691438 14 1 0 0.759966 1.953469 1.082687 15 16 0 2.170318 -0.233847 -0.182727 16 8 0 2.598929 -0.360197 -1.532481 17 8 0 2.952975 -0.300836 1.004918 18 1 0 0.758813 -1.765769 1.114046 19 1 0 0.549125 2.310943 -0.695220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412815 0.000000 3 C 2.438449 1.420496 0.000000 4 C 2.834798 2.454060 1.386083 0.000000 5 C 2.456749 2.826497 2.408692 1.404026 0.000000 6 C 1.419886 2.430526 2.767437 2.411134 1.386739 7 C 1.465020 2.585707 3.839546 4.290340 3.726362 8 C 2.535277 1.434898 2.413390 3.712252 4.255803 9 H 3.418692 2.162596 1.090949 2.147699 3.399493 10 H 3.923182 3.439520 2.153705 1.088407 2.165303 11 H 3.440633 3.914827 3.396107 2.164729 1.088393 12 H 2.166138 3.415520 3.858269 3.397189 2.141803 13 H 2.155223 3.348728 4.491247 4.778744 4.039258 14 H 3.097595 2.196009 3.152598 4.419941 4.924773 15 S 2.940525 3.222176 4.626168 5.534954 5.377702 16 O 3.715561 4.002381 5.290932 6.147376 5.969069 17 O 3.813456 4.077853 5.478159 6.413601 6.249054 18 H 2.175368 3.229890 4.457377 4.869312 4.244685 19 H 3.249357 2.181672 2.919554 4.230084 4.864769 6 7 8 9 10 6 C 0.000000 7 C 2.417872 0.000000 8 C 3.791744 3.152739 0.000000 9 H 3.858369 4.735523 2.574746 0.000000 10 H 3.398432 5.377909 4.567035 2.480483 0.000000 11 H 2.153229 4.570629 5.343748 4.300122 2.494740 12 H 1.090855 2.565035 4.689214 4.949204 4.295844 13 H 2.706604 1.092308 3.961243 5.422872 5.840311 14 H 4.389050 3.467273 1.067584 3.230376 5.252649 15 S 4.246724 2.056489 2.810751 5.184492 6.583749 16 O 4.872193 2.874709 3.611950 5.814720 7.161533 17 O 5.092392 2.826113 3.519390 5.980108 7.456016 18 H 2.945042 1.090832 3.698554 5.334590 5.937586 19 H 4.462000 3.774259 1.068610 2.864213 4.997366 11 12 13 14 15 11 H 0.000000 12 H 2.469569 0.000000 13 H 4.746181 2.548189 0.000000 14 H 5.997851 5.215028 4.407744 0.000000 15 S 6.348324 4.578788 2.482604 2.893910 0.000000 16 O 6.888806 5.129140 2.775281 3.946383 1.421797 17 O 7.203735 5.348454 3.410179 3.145986 1.423917 18 H 5.014065 2.917983 1.840212 3.719371 2.453722 19 H 5.935827 5.350869 4.388904 1.825704 3.060535 16 17 18 19 16 O 0.000000 17 O 2.562668 0.000000 18 H 3.516499 2.640508 0.000000 19 H 3.469538 3.935778 4.465087 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706594 -0.566173 -0.153500 2 6 0 0.937942 0.826553 -0.100220 3 6 0 2.270432 1.292848 0.057412 4 6 0 3.347919 0.423812 0.128297 5 6 0 3.121626 -0.960418 0.065150 6 6 0 1.825177 -1.435926 -0.061961 7 6 0 -0.578551 -1.261904 -0.256676 8 6 0 -0.068553 1.847697 -0.156454 9 1 0 2.439022 2.369585 0.106258 10 1 0 4.361631 0.807104 0.228830 11 1 0 3.960083 -1.652520 0.115967 12 1 0 1.655568 -2.512726 -0.103179 13 1 0 -0.755234 -1.991480 0.536822 14 1 0 -0.559103 2.109072 -1.067925 15 16 0 -2.170276 -0.003721 0.078786 16 8 0 -2.636099 -0.149011 1.414228 17 8 0 -2.930632 0.042697 -1.124229 18 1 0 -0.862099 -1.593133 -1.256577 19 1 0 -0.357123 2.375194 0.726950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2914280 0.5770379 0.5153519 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 330.1916138266 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= 0.999906 -0.011735 -0.001700 0.006941 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.511349581151E-01 A.U. after 19 cycles NFock= 18 Conv=0.74D-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 -0.002600235 -0.005933082 0.001740564 2 6 -0.003354989 0.005612155 0.001122426 3 6 -0.001858933 -0.000045219 -0.002466736 4 6 0.000889576 0.000882480 0.000095587 5 6 0.000820333 -0.000587180 -0.000030649 6 6 -0.001206167 -0.000096325 -0.001954211 7 6 0.046484189 0.032865212 -0.008681963 8 6 0.046233037 -0.046269460 -0.008705123 9 1 0.000008750 -0.000061804 -0.000010194 10 1 -0.000035532 0.000003751 0.000087877 11 1 -0.000040153 -0.000015155 0.000139298 12 1 -0.000033525 0.000071571 0.000086501 13 1 -0.004587019 -0.005923131 0.003045737 14 1 -0.002106434 0.002617042 0.002915599 15 16 -0.074851687 0.012972339 0.012445412 16 8 0.002696052 -0.000743677 -0.000359230 17 8 0.003666824 -0.000224927 -0.001046758 18 1 -0.004097141 -0.003395665 0.000842273 19 1 -0.006026945 0.008271075 0.000733590 ------------------------------------------------------------------- Cartesian Forces: Max 0.074851687 RMS 0.015641187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044889167 RMS 0.006081776 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03267 -0.00052 0.00452 0.01091 0.01195 Eigenvalues --- 0.01217 0.01396 0.01542 0.01858 0.02305 Eigenvalues --- 0.02443 0.02691 0.02767 0.02953 0.03316 Eigenvalues --- 0.03547 0.03653 0.04051 0.04936 0.05271 Eigenvalues --- 0.05660 0.06051 0.06270 0.07245 0.08853 Eigenvalues --- 0.10913 0.11198 0.11234 0.11911 0.13738 Eigenvalues --- 0.15120 0.15464 0.16466 0.23086 0.25581 Eigenvalues --- 0.25702 0.26211 0.26497 0.27033 0.27163 Eigenvalues --- 0.27792 0.28135 0.39167 0.39420 0.46818 Eigenvalues --- 0.49370 0.51370 0.52578 0.53428 0.53973 Eigenvalues --- 0.68290 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.76189 -0.36642 -0.24426 -0.23892 0.15850 A28 D14 D11 D53 D47 1 0.14642 0.11350 0.10742 0.09530 0.09299 RFO step: Lambda0=4.088331403D-02 Lambda=-2.74375514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.07360860 RMS(Int)= 0.00549963 Iteration 2 RMS(Cart)= 0.00563633 RMS(Int)= 0.00109302 Iteration 3 RMS(Cart)= 0.00004638 RMS(Int)= 0.00109207 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00109207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66983 -0.00047 0.00000 -0.00010 0.00007 2.66990 R2 2.68320 0.00029 0.00000 0.01165 0.01156 2.69476 R3 2.76849 -0.00095 0.00000 -0.00655 -0.00599 2.76250 R4 2.68435 0.00083 0.00000 0.01383 0.01371 2.69806 R5 2.71156 -0.00001 0.00000 -0.01669 -0.01681 2.69475 R6 2.61932 -0.00063 0.00000 -0.01103 -0.01093 2.60839 R7 2.06160 -0.00006 0.00000 0.00025 0.00025 2.06185 R8 2.65322 0.00119 0.00000 0.01030 0.01051 2.66373 R9 2.05679 0.00003 0.00000 0.00015 0.00015 2.05694 R10 2.62056 -0.00038 0.00000 -0.00972 -0.00962 2.61093 R11 2.05676 0.00003 0.00000 0.00023 0.00023 2.05700 R12 2.06142 -0.00007 0.00000 0.00040 0.00040 2.06181 R13 2.06416 0.00111 0.00000 0.00781 0.00781 2.07198 R14 3.88620 -0.03945 0.00000 -0.05353 -0.05297 3.83323 R15 2.06137 0.00096 0.00000 0.00516 0.00516 2.06653 R16 2.01744 0.00189 0.00000 0.00454 0.00454 2.02198 R17 5.31155 -0.04489 0.00000 0.24084 0.24005 5.55160 R18 2.01938 0.00180 0.00000 0.00482 0.00482 2.02419 R19 2.68681 0.00122 0.00000 0.00133 0.00133 2.68814 R20 2.69081 0.00115 0.00000 0.00373 0.00373 2.69455 A1 2.06282 0.00072 0.00000 -0.00418 -0.00414 2.05868 A2 2.23248 -0.00512 0.00000 0.00734 0.00657 2.23904 A3 1.98746 0.00439 0.00000 -0.00368 -0.00312 1.98435 A4 2.07303 0.00038 0.00000 -0.00093 -0.00072 2.07231 A5 2.19591 -0.00430 0.00000 0.00233 0.00073 2.19664 A6 2.01388 0.00391 0.00000 -0.00186 -0.00056 2.01331 A7 2.12829 -0.00094 0.00000 0.00158 0.00127 2.12956 A8 2.06453 0.00046 0.00000 -0.00536 -0.00522 2.05931 A9 2.09023 0.00048 0.00000 0.00361 0.00373 2.09395 A10 2.08351 0.00043 0.00000 -0.00050 -0.00043 2.08308 A11 2.10359 -0.00020 0.00000 0.00436 0.00433 2.10792 A12 2.09608 -0.00022 0.00000 -0.00387 -0.00391 2.09218 A13 2.08618 0.00043 0.00000 0.00049 0.00056 2.08673 A14 2.09516 -0.00022 0.00000 -0.00405 -0.00408 2.09108 A15 2.10185 -0.00021 0.00000 0.00356 0.00353 2.10537 A16 2.13220 -0.00102 0.00000 0.00311 0.00290 2.13509 A17 2.07115 0.00053 0.00000 -0.00398 -0.00389 2.06726 A18 2.07979 0.00049 0.00000 0.00080 0.00090 2.08069 A19 1.99098 -0.00246 0.00000 -0.02157 -0.02145 1.96953 A20 1.95728 -0.00069 0.00000 0.03892 0.03743 1.99471 A21 2.02281 -0.00160 0.00000 -0.00294 -0.00341 2.01941 A22 1.73650 0.00491 0.00000 0.01060 0.00980 1.74630 A23 2.00537 -0.00176 0.00000 -0.01053 -0.01093 1.99444 A24 1.70531 0.00383 0.00000 -0.00284 -0.00096 1.70435 A25 2.12940 0.00055 0.00000 0.01718 0.01070 2.14010 A26 1.62328 0.00046 0.00000 -0.03427 -0.03499 1.58829 A27 2.10402 -0.00102 0.00000 0.00064 0.00117 2.10519 A28 1.45970 0.00193 0.00000 -0.11120 -0.11067 1.34904 A29 2.04976 0.00050 0.00000 -0.01821 -0.01736 2.03240 A30 1.62486 0.00534 0.00000 0.05259 0.05402 1.67888 A31 1.38023 0.00936 0.00000 -0.04459 -0.04631 1.33392 A32 1.92227 -0.00109 0.00000 0.00868 0.00928 1.93155 A33 1.87071 -0.00121 0.00000 -0.01734 -0.01687 1.85383 A34 1.97241 -0.00008 0.00000 0.05359 0.05322 2.02563 A35 1.88295 -0.00150 0.00000 -0.02131 -0.02143 1.86152 A36 2.24200 -0.00113 0.00000 -0.00055 -0.00118 2.24082 D1 -0.01261 0.00007 0.00000 -0.00588 -0.00672 -0.01932 D2 -3.12370 0.00047 0.00000 0.01288 0.01121 -3.11249 D3 3.09540 -0.00023 0.00000 -0.02614 -0.02744 3.06796 D4 -0.01570 0.00016 0.00000 -0.00738 -0.00951 -0.02521 D5 -0.00965 -0.00027 0.00000 -0.00761 -0.00697 -0.01662 D6 -3.14062 -0.00009 0.00000 0.00040 0.00058 -3.14004 D7 -3.12227 0.00016 0.00000 0.00966 0.01060 -3.11166 D8 0.02996 0.00034 0.00000 0.01767 0.01815 0.04810 D9 -2.17103 -0.00444 0.00000 -0.12546 -0.12564 -2.29667 D10 -0.21382 -0.00023 0.00000 -0.10029 -0.10274 -0.31656 D11 1.72369 0.00318 0.00000 -0.07941 -0.08036 1.64333 D12 0.93819 -0.00478 0.00000 -0.14501 -0.14566 0.79253 D13 2.89540 -0.00057 0.00000 -0.11984 -0.12275 2.77265 D14 -1.45028 0.00284 0.00000 -0.09896 -0.10038 -1.55066 D15 0.02701 0.00017 0.00000 0.01582 0.01632 0.04333 D16 -3.13249 0.00012 0.00000 0.00516 0.00524 -3.12725 D17 3.14123 -0.00032 0.00000 -0.00095 0.00027 3.14150 D18 -0.01827 -0.00037 0.00000 -0.01161 -0.01081 -0.02908 D19 -1.31160 -0.00275 0.00000 0.21571 0.21599 -1.09561 D20 0.16095 -0.00019 0.00000 0.06308 0.06157 0.22253 D21 1.82573 0.00620 0.00000 0.10400 0.10373 1.92946 D22 1.85958 -0.00232 0.00000 0.23390 0.23339 2.09297 D23 -2.95105 0.00024 0.00000 0.08127 0.07897 -2.87208 D24 -1.28627 0.00664 0.00000 0.12219 0.12113 -1.16514 D25 -0.01859 -0.00023 0.00000 -0.01196 -0.01185 -0.03044 D26 3.11966 -0.00015 0.00000 -0.01374 -0.01393 3.10573 D27 3.14117 -0.00017 0.00000 -0.00105 -0.00047 3.14070 D28 -0.00376 -0.00009 0.00000 -0.00284 -0.00255 -0.00631 D29 -0.00415 0.00003 0.00000 -0.00181 -0.00214 -0.00629 D30 3.13752 0.00004 0.00000 -0.00270 -0.00284 3.13468 D31 3.14077 -0.00004 0.00000 -0.00005 -0.00010 3.14067 D32 -0.00075 -0.00004 0.00000 -0.00094 -0.00080 -0.00154 D33 0.01836 0.00022 0.00000 0.01170 0.01167 0.03004 D34 -3.13391 0.00004 0.00000 0.00362 0.00405 -3.12987 D35 -3.12331 0.00021 0.00000 0.01260 0.01238 -3.11094 D36 0.00760 0.00004 0.00000 0.00452 0.00475 0.01235 D37 0.19938 0.00154 0.00000 0.08490 0.08450 0.28388 D38 -1.73250 -0.00144 0.00000 0.04252 0.04284 -1.68966 D39 2.04121 0.00260 0.00000 0.05252 0.05263 2.09384 D40 2.31070 0.00119 0.00000 0.08294 0.08221 2.39291 D41 0.37881 -0.00179 0.00000 0.04056 0.04056 0.41937 D42 -2.13066 0.00225 0.00000 0.05056 0.05034 -2.08032 D43 -1.93112 0.00151 0.00000 0.07376 0.07289 -1.85822 D44 2.42018 -0.00147 0.00000 0.03138 0.03124 2.45142 D45 -0.08928 0.00257 0.00000 0.04138 0.04102 -0.04827 D46 -0.19490 -0.00139 0.00000 -0.08042 -0.07977 -0.27467 D47 1.67956 0.00103 0.00000 -0.09182 -0.09321 1.58635 D48 -2.02241 -0.00293 0.00000 -0.05192 -0.05271 -2.07513 D49 1.93233 -0.00090 0.00000 -0.05892 -0.05538 1.87696 D50 -2.47639 0.00152 0.00000 -0.07032 -0.06882 -2.54521 D51 0.10482 -0.00244 0.00000 -0.03041 -0.02832 0.07650 D52 -2.30390 -0.00091 0.00000 -0.08275 -0.08173 -2.38564 D53 -0.42945 0.00151 0.00000 -0.09415 -0.09517 -0.52462 D54 2.15177 -0.00245 0.00000 -0.05425 -0.05468 2.09709 Item Value Threshold Converged? Maximum Force 0.044889 0.000450 NO RMS Force 0.006082 0.000300 NO Maximum Displacement 0.244739 0.001800 NO RMS Displacement 0.076991 0.001200 NO Predicted change in Energy= 5.162494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728571 -0.538566 0.127971 2 6 0 -0.867980 0.867325 0.141390 3 6 0 -2.170122 1.429562 -0.022296 4 6 0 -3.297405 0.642099 -0.142124 5 6 0 -3.163451 -0.761107 -0.139847 6 6 0 -1.907658 -1.325775 -0.025485 7 6 0 0.500445 -1.327567 0.191315 8 6 0 0.195336 1.811178 0.250845 9 1 0 -2.261967 2.516772 -0.023702 10 1 0 -4.284237 1.092361 -0.232820 11 1 0 -4.048093 -1.389288 -0.227404 12 1 0 -1.809435 -2.412363 -0.035459 13 1 0 0.543963 -2.110057 -0.575497 14 1 0 0.828517 1.869460 1.111403 15 16 0 2.182518 -0.290007 -0.265570 16 8 0 2.541287 -0.489707 -1.627524 17 8 0 3.016977 -0.355991 0.888767 18 1 0 0.800375 -1.659007 1.189345 19 1 0 0.463006 2.430375 -0.581218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412850 0.000000 3 C 2.444214 1.427753 0.000000 4 C 2.840040 2.456260 1.380298 0.000000 5 C 2.459653 2.828440 2.408226 1.409586 0.000000 6 C 1.426006 2.432790 2.767811 2.411955 1.381646 7 C 1.461853 2.587012 3.844388 4.291203 3.722188 8 C 2.527846 1.426001 2.411562 3.704107 4.248617 9 H 3.421900 2.165902 1.091083 2.144890 3.401566 10 H 3.928467 3.444051 2.151164 1.088485 2.167982 11 H 3.445177 3.916814 3.393340 2.167334 1.088516 12 H 2.169352 3.416719 3.858842 3.399290 2.137968 13 H 2.140980 3.372286 4.494574 4.745343 3.969179 14 H 3.031543 2.196201 3.235834 4.483411 4.941793 15 S 2.948066 3.287943 4.686318 5.560001 5.368159 16 O 3.711620 4.073536 5.334579 6.130067 5.901769 17 O 3.826392 4.141010 5.560956 6.475364 6.278524 18 H 2.172458 3.203743 4.453222 4.884638 4.276084 19 H 3.276799 2.176421 2.871825 4.187054 4.850933 6 7 8 9 10 6 C 0.000000 7 C 2.417843 0.000000 8 C 3.786743 3.154102 0.000000 9 H 3.858847 4.738786 2.571299 0.000000 10 H 3.396836 5.378580 4.562588 2.482388 0.000000 11 H 2.150875 4.568187 5.336515 4.299888 2.492865 12 H 1.091064 2.561982 4.683949 4.949878 4.294961 13 H 2.632120 1.096442 4.022496 5.439235 5.803829 14 H 4.357602 3.342929 1.069988 3.355379 5.343320 15 S 4.226109 2.028458 2.937780 5.262124 6.612937 16 O 4.801942 2.859234 3.784948 5.889178 7.143943 17 O 5.101800 2.786276 3.614585 6.078867 7.527510 18 H 2.986687 1.093560 3.645413 5.318510 5.953642 19 H 4.476331 3.836708 1.071158 2.782763 4.944489 11 12 13 14 15 11 H 0.000000 12 H 2.468829 0.000000 13 H 4.661293 2.433415 0.000000 14 H 6.016075 5.158303 4.331646 0.000000 15 S 6.326957 4.526923 2.468502 2.897010 0.000000 16 O 6.796286 5.015980 2.778777 4.000121 1.422503 17 O 7.226946 5.327017 3.366989 3.129146 1.425893 18 H 5.058415 2.979731 1.839527 3.529440 2.429250 19 H 5.921572 5.377169 4.541157 1.820216 3.233702 16 17 18 19 16 O 0.000000 17 O 2.564349 0.000000 18 H 3.511807 2.588730 0.000000 19 H 3.733750 4.055547 4.468976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693582 -0.525586 -0.228817 2 6 0 0.978061 0.854793 -0.129963 3 6 0 2.325690 1.262658 0.106728 4 6 0 3.361184 0.353884 0.191017 5 6 0 3.082893 -1.023234 0.076852 6 6 0 1.779562 -1.442086 -0.109799 7 6 0 -0.607921 -1.173524 -0.381398 8 6 0 0.022019 1.911118 -0.190314 9 1 0 2.529450 2.330942 0.194552 10 1 0 4.386022 0.689444 0.339024 11 1 0 3.894646 -1.746045 0.135749 12 1 0 1.569173 -2.509932 -0.186379 13 1 0 -0.755909 -2.002145 0.321220 14 1 0 -0.574762 2.100030 -1.058091 15 16 0 -2.186950 -0.001292 0.115774 16 8 0 -2.606483 -0.263212 1.449530 17 8 0 -2.987589 0.107589 -1.059084 18 1 0 -0.909467 -1.395961 -1.408756 19 1 0 -0.205795 2.491197 0.680885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2599305 0.5723154 0.5118288 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6815636563 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= 0.999786 -0.019501 -0.002191 0.006492 Ang= -2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.559337314277E-01 A.U. after 20 cycles NFock= 19 Conv=0.25D-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 0.001183259 -0.008532767 0.003217918 2 6 0.002690906 0.010473785 0.002442074 3 6 -0.004785395 0.000122324 -0.004508931 4 6 0.001817764 0.003399605 0.000271754 5 6 0.001948638 -0.002669372 0.000012722 6 6 -0.003206618 -0.000486383 -0.003666599 7 6 0.031516673 0.024291386 -0.009211820 8 6 0.035236090 -0.041422392 -0.011112104 9 1 0.000031177 -0.000044142 -0.000020601 10 1 -0.000063396 -0.000019387 0.000112155 11 1 -0.000086173 -0.000006815 0.000219830 12 1 -0.000022392 0.000054352 0.000113574 13 1 -0.003524165 -0.005696512 0.004458336 14 1 -0.001100616 0.000391083 0.002030008 15 16 -0.056578244 0.012731859 0.013048816 16 8 0.001852932 -0.000918081 -0.000543882 17 8 0.003451503 0.000042545 -0.001305038 18 1 -0.002437525 -0.001359030 0.000855564 19 1 -0.007924416 0.009647942 0.003586223 ------------------------------------------------------------------- Cartesian Forces: Max 0.056578244 RMS 0.012459678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034904774 RMS 0.004790203 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03592 -0.00178 0.00450 0.01061 0.01185 Eigenvalues --- 0.01216 0.01394 0.01740 0.01866 0.02304 Eigenvalues --- 0.02439 0.02689 0.02767 0.02953 0.03289 Eigenvalues --- 0.03529 0.03678 0.04009 0.04864 0.05177 Eigenvalues --- 0.05632 0.05999 0.06243 0.07219 0.08841 Eigenvalues --- 0.10912 0.11193 0.11225 0.11755 0.13515 Eigenvalues --- 0.15115 0.15461 0.16444 0.23037 0.25580 Eigenvalues --- 0.25699 0.26207 0.26495 0.27027 0.27152 Eigenvalues --- 0.27791 0.28135 0.38970 0.39250 0.46700 Eigenvalues --- 0.49370 0.51368 0.52534 0.53419 0.53969 Eigenvalues --- 0.68254 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.72829 0.38095 0.26102 0.25655 -0.15579 A28 D14 D11 D53 D47 1 -0.15551 -0.13490 -0.12779 -0.10222 -0.10106 RFO step: Lambda0=2.435259230D-02 Lambda=-2.87357969D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.09628554 RMS(Int)= 0.01388132 Iteration 2 RMS(Cart)= 0.01493327 RMS(Int)= 0.00170628 Iteration 3 RMS(Cart)= 0.00034033 RMS(Int)= 0.00167215 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00167215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66990 0.00273 0.00000 0.00527 0.00500 2.67490 R2 2.69476 0.00182 0.00000 0.02552 0.02533 2.72009 R3 2.76250 -0.00331 0.00000 -0.02903 -0.02865 2.73385 R4 2.69806 0.00313 0.00000 0.03419 0.03398 2.73204 R5 2.69475 -0.00480 0.00000 -0.04148 -0.04166 2.65309 R6 2.60839 -0.00195 0.00000 -0.02657 -0.02634 2.58204 R7 2.06185 -0.00005 0.00000 0.00008 0.00008 2.06192 R8 2.66373 0.00298 0.00000 0.02716 0.02758 2.69132 R9 2.05694 0.00004 0.00000 0.00048 0.00048 2.05742 R10 2.61093 -0.00132 0.00000 -0.02303 -0.02285 2.58809 R11 2.05700 0.00006 0.00000 0.00046 0.00046 2.05745 R12 2.06181 -0.00006 0.00000 0.00047 0.00047 2.06229 R13 2.07198 0.00081 0.00000 0.00708 0.00708 2.07905 R14 3.83323 -0.02839 0.00000 0.00084 0.00162 3.83485 R15 2.06653 0.00052 0.00000 0.00258 0.00258 2.06911 R16 2.02198 0.00100 0.00000 0.01016 0.01016 2.03215 R17 5.55160 -0.03490 0.00000 0.14454 0.14385 5.69544 R18 2.02419 0.00081 0.00000 0.00936 0.00936 2.03355 R19 2.68814 0.00112 0.00000 0.00228 0.00228 2.69042 R20 2.69455 0.00096 0.00000 0.00571 0.00571 2.70026 A1 2.05868 0.00027 0.00000 -0.00337 -0.00305 2.05563 A2 2.23904 -0.00405 0.00000 -0.00760 -0.01006 2.22898 A3 1.98435 0.00376 0.00000 0.00966 0.01138 1.99573 A4 2.07231 -0.00033 0.00000 -0.00602 -0.00564 2.06667 A5 2.19664 -0.00238 0.00000 0.00228 -0.00087 2.19577 A6 2.01331 0.00269 0.00000 0.00273 0.00525 2.01856 A7 2.12956 -0.00072 0.00000 0.00219 0.00158 2.13114 A8 2.05931 0.00033 0.00000 -0.01142 -0.01114 2.04817 A9 2.09395 0.00039 0.00000 0.00890 0.00915 2.10310 A10 2.08308 0.00076 0.00000 0.00172 0.00183 2.08491 A11 2.10792 -0.00034 0.00000 0.00919 0.00914 2.11705 A12 2.09218 -0.00042 0.00000 -0.01092 -0.01097 2.08120 A13 2.08673 0.00081 0.00000 0.00209 0.00216 2.08889 A14 2.09108 -0.00044 0.00000 -0.01041 -0.01045 2.08063 A15 2.10537 -0.00037 0.00000 0.00832 0.00828 2.11366 A16 2.13509 -0.00081 0.00000 0.00249 0.00195 2.13705 A17 2.06726 0.00041 0.00000 -0.00944 -0.00922 2.05804 A18 2.08069 0.00040 0.00000 0.00675 0.00700 2.08769 A19 1.96953 -0.00182 0.00000 -0.00886 -0.00788 1.96165 A20 1.99471 -0.00131 0.00000 0.01487 0.01159 2.00630 A21 2.01941 -0.00083 0.00000 0.01982 0.02005 2.03945 A22 1.74630 0.00434 0.00000 0.01118 0.01111 1.75741 A23 1.99444 -0.00185 0.00000 -0.01753 -0.01779 1.97665 A24 1.70435 0.00285 0.00000 -0.02040 -0.01831 1.68604 A25 2.14010 0.00098 0.00000 0.01780 0.01032 2.15042 A26 1.58829 0.00042 0.00000 -0.02389 -0.02512 1.56316 A27 2.10519 -0.00107 0.00000 -0.00198 -0.00257 2.10262 A28 1.34904 0.00103 0.00000 -0.13943 -0.13734 1.21170 A29 2.03240 0.00095 0.00000 -0.01829 -0.01066 2.02174 A30 1.67888 0.00661 0.00000 0.14771 0.14848 1.82735 A31 1.33392 0.00667 0.00000 -0.04657 -0.04942 1.28450 A32 1.93155 -0.00069 0.00000 0.01587 0.01753 1.94908 A33 1.85383 -0.00067 0.00000 -0.02311 -0.02341 1.83042 A34 2.02563 0.00065 0.00000 0.07965 0.07925 2.10487 A35 1.86152 -0.00132 0.00000 -0.04210 -0.04208 1.81944 A36 2.24082 -0.00122 0.00000 -0.00699 -0.00772 2.23310 D1 -0.01932 0.00018 0.00000 -0.00192 -0.00268 -0.02201 D2 -3.11249 0.00064 0.00000 0.02463 0.02324 -3.08925 D3 3.06796 -0.00019 0.00000 -0.03344 -0.03450 3.03346 D4 -0.02521 0.00026 0.00000 -0.00688 -0.00857 -0.03378 D5 -0.01662 -0.00040 0.00000 -0.01558 -0.01508 -0.03170 D6 -3.14004 -0.00013 0.00000 -0.00245 -0.00244 3.14071 D7 -3.11166 0.00015 0.00000 0.01191 0.01313 -3.09853 D8 0.04810 0.00042 0.00000 0.02504 0.02578 0.07388 D9 -2.29667 -0.00432 0.00000 -0.16157 -0.16160 -2.45828 D10 -0.31656 -0.00087 0.00000 -0.14352 -0.14512 -0.46168 D11 1.64333 0.00136 0.00000 -0.14606 -0.14687 1.49645 D12 0.79253 -0.00476 0.00000 -0.19228 -0.19284 0.59968 D13 2.77265 -0.00131 0.00000 -0.17424 -0.17636 2.59628 D14 -1.55066 0.00092 0.00000 -0.17678 -0.17811 -1.72877 D15 0.04333 0.00015 0.00000 0.01837 0.01890 0.06223 D16 -3.12725 0.00010 0.00000 0.00542 0.00562 -3.12163 D17 3.14150 -0.00039 0.00000 -0.00543 -0.00455 3.13695 D18 -0.02908 -0.00044 0.00000 -0.01838 -0.01783 -0.04691 D19 -1.09561 -0.00118 0.00000 0.27229 0.27218 -0.82343 D20 0.22253 0.00018 0.00000 0.08719 0.08583 0.30836 D21 1.92946 0.00803 0.00000 0.24493 0.24385 2.17331 D22 2.09297 -0.00067 0.00000 0.29827 0.29774 2.39071 D23 -2.87208 0.00070 0.00000 0.11317 0.11139 -2.76069 D24 -1.16514 0.00854 0.00000 0.27091 0.26941 -0.89574 D25 -0.03044 -0.00030 0.00000 -0.01724 -0.01727 -0.04771 D26 3.10573 -0.00019 0.00000 -0.01817 -0.01841 3.08733 D27 3.14070 -0.00024 0.00000 -0.00372 -0.00325 3.13745 D28 -0.00631 -0.00013 0.00000 -0.00465 -0.00438 -0.01069 D29 -0.00629 0.00006 0.00000 -0.00065 -0.00096 -0.00725 D30 3.13468 0.00004 0.00000 -0.00272 -0.00276 3.13192 D31 3.14067 -0.00004 0.00000 0.00021 0.00009 3.14076 D32 -0.00154 -0.00007 0.00000 -0.00186 -0.00171 -0.00325 D33 0.03004 0.00029 0.00000 0.01730 0.01742 0.04746 D34 -3.12987 0.00002 0.00000 0.00392 0.00441 -3.12546 D35 -3.11094 0.00032 0.00000 0.01940 0.01927 -3.09167 D36 0.01235 0.00005 0.00000 0.00601 0.00626 0.01860 D37 0.28388 0.00197 0.00000 0.11956 0.11870 0.40258 D38 -1.68966 -0.00084 0.00000 0.04997 0.05017 -1.63949 D39 2.09384 0.00229 0.00000 0.06799 0.06788 2.16172 D40 2.39291 0.00191 0.00000 0.12310 0.12203 2.51494 D41 0.41937 -0.00091 0.00000 0.05351 0.05350 0.47287 D42 -2.08032 0.00223 0.00000 0.07153 0.07121 -2.00911 D43 -1.85822 0.00176 0.00000 0.10207 0.10119 -1.75703 D44 2.45142 -0.00105 0.00000 0.03249 0.03266 2.48408 D45 -0.04827 0.00209 0.00000 0.05051 0.05037 0.00211 D46 -0.27467 -0.00187 0.00000 -0.11178 -0.11109 -0.38576 D47 1.58635 0.00022 0.00000 -0.12288 -0.12461 1.46174 D48 -2.07513 -0.00307 0.00000 -0.08312 -0.08418 -2.15930 D49 1.87696 -0.00110 0.00000 -0.06951 -0.06345 1.81351 D50 -2.54521 0.00099 0.00000 -0.08061 -0.07696 -2.62218 D51 0.07650 -0.00229 0.00000 -0.04085 -0.03653 0.03996 D52 -2.38564 -0.00142 0.00000 -0.11913 -0.12043 -2.50607 D53 -0.52462 0.00067 0.00000 -0.13023 -0.13395 -0.65857 D54 2.09709 -0.00261 0.00000 -0.09047 -0.09352 2.00357 Item Value Threshold Converged? Maximum Force 0.034905 0.000450 NO RMS Force 0.004790 0.000300 NO Maximum Displacement 0.376184 0.001800 NO RMS Displacement 0.105171 0.001200 NO Predicted change in Energy=-6.925057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720610 -0.528546 0.187728 2 6 0 -0.867984 0.879162 0.203999 3 6 0 -2.180417 1.436213 -0.035502 4 6 0 -3.284028 0.648401 -0.203816 5 6 0 -3.139989 -0.768479 -0.201856 6 6 0 -1.898542 -1.323789 -0.040217 7 6 0 0.505531 -1.291031 0.277787 8 6 0 0.170707 1.812161 0.351403 9 1 0 -2.270653 2.523596 -0.038031 10 1 0 -4.274141 1.082195 -0.333643 11 1 0 -4.023297 -1.392539 -0.327198 12 1 0 -1.787359 -2.409337 -0.054053 13 1 0 0.502825 -2.168953 -0.385279 14 1 0 0.932633 1.731011 1.105920 15 16 0 2.164232 -0.325934 -0.382081 16 8 0 2.437969 -0.624047 -1.747051 17 8 0 3.070028 -0.356039 0.722646 18 1 0 0.879005 -1.510029 1.283482 19 1 0 0.317595 2.585683 -0.382150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415495 0.000000 3 C 2.457874 1.445734 0.000000 4 C 2.847740 2.461063 1.366359 0.000000 5 C 2.462262 2.835744 2.410212 1.424184 0.000000 6 C 1.439407 2.444316 2.774363 2.415754 1.369557 7 C 1.446692 2.569383 3.840615 4.284168 3.713884 8 C 2.510009 1.403956 2.412222 3.687519 4.233970 9 H 3.430622 2.174907 1.091123 2.137936 3.408862 10 H 3.936229 3.454300 2.144272 1.088741 2.174549 11 H 3.452444 3.924130 3.388677 2.174207 1.088758 12 H 2.175726 3.424334 3.865630 3.407669 2.131635 13 H 2.125104 3.393725 4.507699 4.723417 3.907053 14 H 2.946505 2.186626 3.328788 4.546173 4.954188 15 S 2.947550 3.315129 4.701197 5.537566 5.325700 16 O 3.705282 4.122568 5.338872 6.061514 5.789828 17 O 3.832080 4.159646 5.599476 6.499328 6.291989 18 H 2.173190 3.150475 4.447485 4.919524 4.348383 19 H 3.331824 2.159024 2.771553 4.093477 4.820559 6 7 8 9 10 6 C 0.000000 7 C 2.425236 0.000000 8 C 3.777477 3.122071 0.000000 9 H 3.865338 4.728458 2.572554 0.000000 10 H 3.393866 5.371342 4.556184 2.485757 0.000000 11 H 2.145150 4.570185 5.321679 4.300173 2.487423 12 H 1.091315 2.572561 4.671130 4.956577 4.295702 13 H 2.569033 1.100186 4.062298 5.461938 5.778584 14 H 4.319837 3.162429 1.075366 3.492543 5.440938 15 S 4.197465 2.029316 3.013900 5.282650 6.590737 16 O 4.712563 2.877352 3.934348 5.916040 7.068338 17 O 5.119100 2.765638 3.639365 6.115047 7.557849 18 H 3.082472 1.094927 3.522415 5.285534 5.990796 19 H 4.506900 3.936972 1.076110 2.611762 4.831860 11 12 13 14 15 11 H 0.000000 12 H 2.471418 0.000000 13 H 4.592600 2.326464 0.000000 14 H 6.030890 5.087866 4.197395 0.000000 15 S 6.279026 4.479200 2.481330 2.821703 0.000000 16 O 6.659919 4.889468 2.825941 3.993968 1.423709 17 O 7.245120 5.330432 3.332369 3.011832 1.428914 18 H 5.161459 3.115646 1.833154 3.246344 2.414123 19 H 5.888345 5.430350 4.758243 1.822933 3.447837 16 17 18 19 16 O 0.000000 17 O 2.563344 0.000000 18 H 3.521288 2.539058 0.000000 19 H 4.081826 4.177342 4.456946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681033 -0.489200 -0.336810 2 6 0 0.995014 0.880631 -0.167682 3 6 0 2.352247 1.237442 0.179808 4 6 0 3.345919 0.304725 0.277752 5 6 0 3.034972 -1.072287 0.089470 6 6 0 1.744875 -1.445799 -0.178532 7 6 0 -0.621672 -1.077457 -0.560038 8 6 0 0.082035 1.945691 -0.224333 9 1 0 2.570695 2.296606 0.324725 10 1 0 4.373713 0.593553 0.491232 11 1 0 3.831476 -1.811263 0.159404 12 1 0 1.505136 -2.502602 -0.307605 13 1 0 -0.752839 -2.024404 -0.015521 14 1 0 -0.649622 2.053382 -1.005034 15 16 0 -2.181952 -0.004402 0.169484 16 8 0 -2.549912 -0.433416 1.476198 17 8 0 -3.034594 0.214731 -0.956028 18 1 0 -0.973138 -1.122273 -1.596053 19 1 0 -0.004675 2.634437 0.597933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2145942 0.5739897 0.5138146 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5747849738 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= 0.999582 -0.028460 -0.002889 0.004256 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.486851577600E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-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 0.008175860 -0.016541731 0.004418151 2 6 0.008560228 0.020091284 0.004350964 3 6 -0.005594076 0.001120895 -0.005898454 4 6 0.001189027 0.004747433 0.000319807 5 6 0.001923885 -0.004165292 0.000029279 6 6 -0.003845385 -0.001340216 -0.005779002 7 6 0.007156263 0.013536449 -0.006331865 8 6 0.019169951 -0.033317869 -0.012553849 9 1 0.000057868 -0.000012440 -0.000036380 10 1 -0.000124925 -0.000113604 -0.000027176 11 1 -0.000189825 0.000065024 0.000200824 12 1 0.000142283 0.000015891 0.000095362 13 1 -0.001522043 -0.004612931 0.005860393 14 1 0.000176400 -0.001256439 -0.000958097 15 16 -0.031234247 0.011078933 0.009536104 16 8 0.000251557 -0.001099184 -0.000597299 17 8 0.002649118 0.000558741 -0.001400130 18 1 0.000476123 0.002191614 0.000229691 19 1 -0.007418062 0.009053440 0.008541677 ------------------------------------------------------------------- Cartesian Forces: Max 0.033317869 RMS 0.008789767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022377428 RMS 0.003599711 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04035 -0.00089 0.00464 0.01061 0.01188 Eigenvalues --- 0.01216 0.01391 0.01838 0.02013 0.02302 Eigenvalues --- 0.02452 0.02688 0.02766 0.02952 0.03254 Eigenvalues --- 0.03511 0.03718 0.03956 0.04779 0.05163 Eigenvalues --- 0.05593 0.05954 0.06218 0.07191 0.08826 Eigenvalues --- 0.10912 0.11180 0.11205 0.11557 0.13074 Eigenvalues --- 0.15106 0.15457 0.16396 0.23004 0.25579 Eigenvalues --- 0.25695 0.26200 0.26494 0.27022 0.27132 Eigenvalues --- 0.27790 0.28134 0.38531 0.39219 0.46538 Eigenvalues --- 0.49370 0.51367 0.52454 0.53410 0.53960 Eigenvalues --- 0.68206 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D14 1 -0.68574 -0.40486 -0.26772 -0.26518 0.15948 A28 D11 A31 D53 D47 1 0.15602 0.15264 0.15104 0.11378 0.11073 RFO step: Lambda0=5.826519495D-03 Lambda=-2.74273098D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.09214312 RMS(Int)= 0.01227596 Iteration 2 RMS(Cart)= 0.01150449 RMS(Int)= 0.00138595 Iteration 3 RMS(Cart)= 0.00030106 RMS(Int)= 0.00134733 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00134733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67490 0.01022 0.00000 0.03161 0.03089 2.70579 R2 2.72009 0.00322 0.00000 0.02043 0.02029 2.74038 R3 2.73385 -0.00867 0.00000 -0.05457 -0.05537 2.67848 R4 2.73204 0.00489 0.00000 0.03048 0.03039 2.76243 R5 2.65309 -0.01013 0.00000 -0.05167 -0.05143 2.60167 R6 2.58204 -0.00120 0.00000 -0.01935 -0.01922 2.56282 R7 2.06192 -0.00002 0.00000 -0.00037 -0.00037 2.06156 R8 2.69132 0.00485 0.00000 0.02638 0.02662 2.71794 R9 2.05742 0.00007 0.00000 0.00041 0.00041 2.05783 R10 2.58809 -0.00084 0.00000 -0.01714 -0.01703 2.57106 R11 2.05745 0.00009 0.00000 0.00046 0.00046 2.05792 R12 2.06229 0.00000 0.00000 0.00027 0.00027 2.06255 R13 2.07905 0.00015 0.00000 0.00082 0.00082 2.07987 R14 3.83485 -0.01292 0.00000 0.07062 0.07000 3.90485 R15 2.06911 -0.00006 0.00000 -0.00169 -0.00169 2.06743 R16 2.03215 -0.00045 0.00000 0.00971 0.00971 2.04186 R17 5.69544 -0.02238 0.00000 -0.13717 -0.13623 5.55921 R18 2.03355 -0.00033 0.00000 0.01094 0.01094 2.04449 R19 2.69042 0.00085 0.00000 0.00222 0.00222 2.69264 R20 2.70026 0.00059 0.00000 0.00489 0.00489 2.70515 A1 2.05563 -0.00032 0.00000 -0.00101 -0.00061 2.05502 A2 2.22898 -0.00278 0.00000 -0.03216 -0.03476 2.19422 A3 1.99573 0.00306 0.00000 0.03142 0.03333 2.02906 A4 2.06667 -0.00132 0.00000 -0.01033 -0.01020 2.05646 A5 2.19577 -0.00049 0.00000 -0.00709 -0.00843 2.18734 A6 2.01856 0.00178 0.00000 0.01603 0.01697 2.03553 A7 2.13114 -0.00053 0.00000 0.00184 0.00157 2.13271 A8 2.04817 0.00021 0.00000 -0.00860 -0.00848 2.03968 A9 2.10310 0.00033 0.00000 0.00668 0.00683 2.10993 A10 2.08491 0.00137 0.00000 0.00478 0.00480 2.08971 A11 2.11705 -0.00052 0.00000 0.00660 0.00659 2.12364 A12 2.08120 -0.00084 0.00000 -0.01136 -0.01137 2.06983 A13 2.08889 0.00141 0.00000 0.00399 0.00397 2.09287 A14 2.08063 -0.00086 0.00000 -0.01058 -0.01058 2.07006 A15 2.11366 -0.00056 0.00000 0.00659 0.00660 2.12026 A16 2.13705 -0.00062 0.00000 0.00006 -0.00039 2.13666 A17 2.05804 0.00014 0.00000 -0.00931 -0.00912 2.04893 A18 2.08769 0.00047 0.00000 0.00895 0.00914 2.09682 A19 1.96165 -0.00042 0.00000 0.01880 0.01894 1.98059 A20 2.00630 -0.00238 0.00000 -0.04042 -0.04271 1.96359 A21 2.03945 0.00059 0.00000 0.04407 0.04325 2.08270 A22 1.75741 0.00316 0.00000 0.01711 0.01973 1.77714 A23 1.97665 -0.00149 0.00000 -0.01692 -0.01764 1.95901 A24 1.68604 0.00096 0.00000 -0.03800 -0.03766 1.64838 A25 2.15042 0.00136 0.00000 0.02862 0.02659 2.17701 A26 1.56316 0.00014 0.00000 0.01065 0.00823 1.57139 A27 2.10262 -0.00106 0.00000 -0.00877 -0.01547 2.08715 A28 1.21170 0.00006 0.00000 -0.07587 -0.07266 1.13904 A29 2.02174 0.00060 0.00000 -0.00743 -0.00339 2.01835 A30 1.82735 0.00690 0.00000 0.16691 0.16699 1.99434 A31 1.28450 0.00402 0.00000 -0.01025 -0.01323 1.27128 A32 1.94908 -0.00046 0.00000 0.01505 0.01650 1.96558 A33 1.83042 -0.00039 0.00000 -0.02064 -0.02152 1.80891 A34 2.10487 0.00118 0.00000 0.06628 0.06676 2.17164 A35 1.81944 -0.00153 0.00000 -0.04838 -0.04831 1.77112 A36 2.23310 -0.00073 0.00000 -0.00845 -0.00864 2.22445 D1 -0.02201 0.00047 0.00000 0.01212 0.01260 -0.00941 D2 -3.08925 0.00089 0.00000 0.03489 0.03590 -3.05335 D3 3.03346 0.00010 0.00000 -0.01269 -0.01176 3.02170 D4 -0.03378 0.00052 0.00000 0.01007 0.01154 -0.02225 D5 -0.03170 -0.00052 0.00000 -0.01937 -0.01995 -0.05165 D6 3.14071 -0.00023 0.00000 -0.00818 -0.00859 3.13212 D7 -3.09853 0.00007 0.00000 0.00509 0.00528 -3.09325 D8 0.07388 0.00036 0.00000 0.01628 0.01664 0.09052 D9 -2.45828 -0.00391 0.00000 -0.13095 -0.12949 -2.58776 D10 -0.46168 -0.00172 0.00000 -0.12263 -0.11990 -0.58158 D11 1.49645 -0.00178 0.00000 -0.17155 -0.17197 1.32448 D12 0.59968 -0.00440 0.00000 -0.15628 -0.15489 0.44480 D13 2.59628 -0.00221 0.00000 -0.14795 -0.14530 2.45098 D14 -1.72877 -0.00227 0.00000 -0.19688 -0.19737 -1.92614 D15 0.06223 -0.00014 0.00000 0.00228 0.00216 0.06439 D16 -3.12163 -0.00001 0.00000 0.00016 0.00028 -3.12135 D17 3.13695 -0.00060 0.00000 -0.01904 -0.02006 3.11689 D18 -0.04691 -0.00047 0.00000 -0.02116 -0.02194 -0.06886 D19 -0.82343 0.00119 0.00000 0.17278 0.17295 -0.65047 D20 0.30836 0.00094 0.00000 0.07769 0.07818 0.38654 D21 2.17331 0.00894 0.00000 0.27845 0.27666 2.44998 D22 2.39071 0.00172 0.00000 0.19595 0.19701 2.58772 D23 -2.76069 0.00147 0.00000 0.10086 0.10224 -2.65845 D24 -0.89574 0.00947 0.00000 0.30162 0.30072 -0.59502 D25 -0.04771 -0.00025 0.00000 -0.01064 -0.01088 -0.05860 D26 3.08733 -0.00004 0.00000 -0.00668 -0.00661 3.08071 D27 3.13745 -0.00038 0.00000 -0.00809 -0.00856 3.12889 D28 -0.01069 -0.00016 0.00000 -0.00413 -0.00429 -0.01498 D29 -0.00725 0.00013 0.00000 0.00323 0.00342 -0.00383 D30 3.13192 0.00008 0.00000 0.00136 0.00160 3.13352 D31 3.14076 -0.00009 0.00000 -0.00071 -0.00078 3.13998 D32 -0.00325 -0.00013 0.00000 -0.00258 -0.00261 -0.00586 D33 0.04746 0.00027 0.00000 0.01201 0.01228 0.05974 D34 -3.12546 -0.00003 0.00000 0.00032 0.00031 -3.12515 D35 -3.09167 0.00032 0.00000 0.01394 0.01419 -3.07748 D36 0.01860 0.00002 0.00000 0.00225 0.00221 0.02081 D37 0.40258 0.00238 0.00000 0.10839 0.10843 0.51102 D38 -1.63949 -0.00014 0.00000 0.04152 0.04183 -1.59766 D39 2.16172 0.00172 0.00000 0.05984 0.05990 2.22162 D40 2.51494 0.00275 0.00000 0.12217 0.12233 2.63727 D41 0.47287 0.00022 0.00000 0.05530 0.05573 0.52860 D42 -2.00911 0.00209 0.00000 0.07362 0.07380 -1.93531 D43 -1.75703 0.00214 0.00000 0.09827 0.09800 -1.65903 D44 2.48408 -0.00039 0.00000 0.03140 0.03140 2.51548 D45 0.00211 0.00147 0.00000 0.04973 0.04947 0.05157 D46 -0.38576 -0.00233 0.00000 -0.10021 -0.10012 -0.48588 D47 1.46174 -0.00089 0.00000 -0.09720 -0.09683 1.36491 D48 -2.15930 -0.00310 0.00000 -0.08828 -0.08771 -2.24701 D49 1.81351 -0.00091 0.00000 -0.05218 -0.05082 1.76269 D50 -2.62218 0.00053 0.00000 -0.04917 -0.04753 -2.66971 D51 0.03996 -0.00168 0.00000 -0.04025 -0.03841 0.00155 D52 -2.50607 -0.00231 0.00000 -0.11959 -0.12322 -2.62929 D53 -0.65857 -0.00087 0.00000 -0.11658 -0.11993 -0.77850 D54 2.00357 -0.00308 0.00000 -0.10766 -0.11081 1.89276 Item Value Threshold Converged? Maximum Force 0.022377 0.000450 NO RMS Force 0.003600 0.000300 NO Maximum Displacement 0.396875 0.001800 NO RMS Displacement 0.097628 0.001200 NO Predicted change in Energy=-1.765068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721133 -0.561210 0.240471 2 6 0 -0.848129 0.864950 0.250872 3 6 0 -2.160398 1.435371 -0.048256 4 6 0 -3.254136 0.661277 -0.257451 5 6 0 -3.124571 -0.771146 -0.258567 6 6 0 -1.906726 -1.342389 -0.054577 7 6 0 0.490659 -1.285037 0.369423 8 6 0 0.189286 1.755372 0.413173 9 1 0 -2.234890 2.523731 -0.055193 10 1 0 -4.238663 1.095636 -0.424388 11 1 0 -4.016068 -1.375173 -0.420779 12 1 0 -1.801436 -2.428645 -0.069947 13 1 0 0.493193 -2.237671 -0.181796 14 1 0 1.033073 1.604258 1.070956 15 16 0 2.095115 -0.299321 -0.481414 16 8 0 2.304470 -0.665946 -1.842314 17 8 0 3.066009 -0.264351 0.569937 18 1 0 0.958924 -1.375068 1.354073 19 1 0 0.208925 2.665059 -0.172132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431841 0.000000 3 C 2.478141 1.461817 0.000000 4 C 2.856309 2.467538 1.356188 0.000000 5 C 2.463661 2.849303 2.417143 1.438271 0.000000 6 C 1.450146 2.467037 2.789326 2.423087 1.360544 7 C 1.417390 2.535518 3.821410 4.266685 3.705178 8 C 2.495043 1.376743 2.415850 3.674770 4.220921 9 H 3.449020 2.183653 1.090928 2.132722 3.418934 10 H 3.944641 3.464811 2.139178 1.088958 2.180269 11 H 3.457800 3.937652 3.388428 2.180446 1.089003 12 H 2.179616 3.443760 3.880715 3.419520 2.129218 13 H 2.112681 3.407727 4.533279 4.738365 3.904461 14 H 2.907954 2.181292 3.388128 4.586288 4.969525 15 S 2.919068 3.248762 4.615861 5.439430 5.245704 16 O 3.674675 4.082150 5.250641 5.930549 5.656308 17 O 3.813020 4.086269 5.530510 6.440930 6.266302 18 H 2.173722 3.082235 4.426654 4.949099 4.431734 19 H 3.382908 2.129951 2.672296 4.001900 4.788233 6 7 8 9 10 6 C 0.000000 7 C 2.435266 0.000000 8 C 3.769373 3.055621 0.000000 9 H 3.880023 4.702726 2.585802 0.000000 10 H 3.393915 5.353898 4.554502 2.488145 0.000000 11 H 2.141146 4.576367 5.308558 4.302058 2.480818 12 H 1.091455 2.598958 4.658581 4.971331 4.299566 13 H 2.564630 1.100619 4.048548 5.489027 5.793121 14 H 4.311840 3.022315 1.080504 3.576762 5.503267 15 S 4.157513 2.066359 2.941808 5.186544 6.485823 16 O 4.624689 2.926596 3.927341 5.828691 6.922881 17 O 5.126429 2.777486 3.518435 6.021937 7.496431 18 H 3.193322 1.094035 3.358167 5.233270 6.023472 19 H 4.533149 3.996988 1.081897 2.450690 4.723109 11 12 13 14 15 11 H 0.000000 12 H 2.477395 0.000000 13 H 4.597223 2.305277 0.000000 14 H 6.049471 5.059684 4.076920 0.000000 15 S 6.205457 4.459421 2.532415 2.676080 0.000000 16 O 6.517129 4.806959 2.916910 3.906075 1.424883 17 O 7.236799 5.365225 3.328434 2.806341 1.431501 18 H 5.282106 3.279854 1.822055 2.993667 2.411882 19 H 5.851142 5.477026 4.910974 1.830242 3.527169 16 17 18 19 16 O 0.000000 17 O 2.561284 0.000000 18 H 3.539808 2.507662 0.000000 19 H 4.275092 4.158731 4.383427 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670988 -0.493708 -0.432264 2 6 0 0.956298 0.891329 -0.207676 3 6 0 2.305275 1.248242 0.227965 4 6 0 3.292768 0.326696 0.349854 5 6 0 3.004727 -1.062729 0.115003 6 6 0 1.744073 -1.446497 -0.223450 7 6 0 -0.604804 -1.039524 -0.721113 8 6 0 0.035036 1.912944 -0.262461 9 1 0 2.499932 2.305560 0.413197 10 1 0 4.308736 0.609713 0.621035 11 1 0 3.813083 -1.786170 0.210512 12 1 0 1.517853 -2.501577 -0.387483 13 1 0 -0.743915 -2.059364 -0.331324 14 1 0 -0.782535 1.967541 -0.966794 15 16 0 -2.134296 -0.015200 0.217640 16 8 0 -2.458312 -0.562159 1.492842 17 8 0 -3.035447 0.298356 -0.849508 18 1 0 -1.024840 -0.918616 -1.724040 19 1 0 0.084328 2.716006 0.460839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1736904 0.5882458 0.5268614 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 330.4050231835 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= 0.999829 -0.018009 -0.002896 -0.003146 Ang= -2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.325528886137E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0010 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 0.005476638 -0.011597120 0.002967231 2 6 0.001807588 0.013161628 0.003327459 3 6 -0.001591568 0.000963366 -0.004087288 4 6 -0.000076014 0.001530127 -0.000158635 5 6 0.000801161 -0.001802131 0.000122598 6 6 -0.001859966 -0.001088898 -0.005584212 7 6 -0.003721322 0.001553000 -0.001587738 8 6 0.012465133 -0.017536924 -0.009269456 9 1 0.000020493 -0.000022053 0.000110802 10 1 -0.000100381 -0.000164815 -0.000189837 11 1 -0.000146761 0.000139066 0.000001889 12 1 0.000227557 0.000047620 -0.000035242 13 1 0.000405503 -0.003082405 0.005809259 14 1 -0.000580310 -0.000921436 -0.002866901 15 16 -0.013419068 0.008716542 0.004269399 16 8 -0.001112818 -0.000909505 -0.000147119 17 8 0.001440266 0.001039539 -0.001608155 18 1 0.002208433 0.004599636 -0.000713460 19 1 -0.002244564 0.005374764 0.009639406 ------------------------------------------------------------------- Cartesian Forces: Max 0.017536924 RMS 0.005094290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013342086 RMS 0.002386452 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04127 0.00195 0.00554 0.01104 0.01212 Eigenvalues --- 0.01228 0.01389 0.01844 0.02251 0.02309 Eigenvalues --- 0.02508 0.02690 0.02765 0.02956 0.03259 Eigenvalues --- 0.03509 0.03739 0.03915 0.04745 0.05266 Eigenvalues --- 0.05582 0.05961 0.06211 0.07185 0.08813 Eigenvalues --- 0.10912 0.11153 0.11185 0.11438 0.12596 Eigenvalues --- 0.15097 0.15452 0.16338 0.23061 0.25581 Eigenvalues --- 0.25697 0.26197 0.26494 0.27017 0.27134 Eigenvalues --- 0.27791 0.28133 0.38075 0.39254 0.46487 Eigenvalues --- 0.49371 0.51367 0.52372 0.53402 0.53953 Eigenvalues --- 0.68214 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D14 1 -0.66958 -0.41487 -0.26787 -0.26663 0.17161 D11 A31 A28 D53 D13 1 0.16662 0.14954 0.14825 0.12218 0.11627 RFO step: Lambda0=5.371903716D-04 Lambda=-1.93142956D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.07135208 RMS(Int)= 0.00445067 Iteration 2 RMS(Cart)= 0.00551649 RMS(Int)= 0.00088124 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00088118 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70579 0.00882 0.00000 0.02810 0.02777 2.73356 R2 2.74038 0.00220 0.00000 0.00660 0.00655 2.74693 R3 2.67848 -0.00521 0.00000 -0.03703 -0.03725 2.64123 R4 2.76243 0.00227 0.00000 0.00848 0.00841 2.77084 R5 2.60167 -0.00259 0.00000 -0.01404 -0.01406 2.58761 R6 2.56282 0.00066 0.00000 -0.00223 -0.00220 2.56062 R7 2.06156 -0.00002 0.00000 -0.00040 -0.00040 2.06116 R8 2.71794 0.00242 0.00000 0.00998 0.01010 2.72804 R9 2.05783 0.00005 0.00000 0.00021 0.00021 2.05805 R10 2.57106 -0.00014 0.00000 -0.00405 -0.00395 2.56710 R11 2.05792 0.00004 0.00000 0.00042 0.00042 2.05834 R12 2.06255 -0.00002 0.00000 -0.00019 -0.00019 2.06236 R13 2.07987 -0.00024 0.00000 -0.00521 -0.00521 2.07466 R14 3.90485 -0.00256 0.00000 0.09393 0.09313 3.99798 R15 2.06743 -0.00008 0.00000 -0.00349 -0.00349 2.06394 R16 2.04186 -0.00207 0.00000 -0.00104 -0.00104 2.04082 R17 5.55921 -0.01334 0.00000 -0.22944 -0.22862 5.33059 R18 2.04449 -0.00074 0.00000 0.00601 0.00601 2.05050 R19 2.69264 0.00021 0.00000 0.00088 0.00088 2.69351 R20 2.70515 -0.00018 0.00000 0.00189 0.00189 2.70703 A1 2.05502 -0.00020 0.00000 0.00150 0.00146 2.05648 A2 2.19422 -0.00152 0.00000 -0.02957 -0.03058 2.16363 A3 2.02906 0.00169 0.00000 0.02720 0.02821 2.05727 A4 2.05646 -0.00117 0.00000 -0.00608 -0.00589 2.05057 A5 2.18734 -0.00029 0.00000 -0.01096 -0.01161 2.17573 A6 2.03553 0.00143 0.00000 0.01584 0.01614 2.05167 A7 2.13271 -0.00031 0.00000 -0.00020 -0.00036 2.13235 A8 2.03968 0.00010 0.00000 -0.00094 -0.00088 2.03881 A9 2.10993 0.00022 0.00000 0.00143 0.00152 2.11145 A10 2.08971 0.00113 0.00000 0.00434 0.00430 2.09401 A11 2.12364 -0.00035 0.00000 0.00108 0.00109 2.12473 A12 2.06983 -0.00078 0.00000 -0.00541 -0.00539 2.06444 A13 2.09287 0.00105 0.00000 0.00325 0.00329 2.09616 A14 2.07006 -0.00073 0.00000 -0.00518 -0.00520 2.06485 A15 2.12026 -0.00032 0.00000 0.00193 0.00191 2.12216 A16 2.13666 -0.00049 0.00000 -0.00268 -0.00285 2.13381 A17 2.04893 0.00002 0.00000 -0.00379 -0.00370 2.04522 A18 2.09682 0.00047 0.00000 0.00631 0.00637 2.10320 A19 1.98059 0.00076 0.00000 0.03099 0.03031 2.01090 A20 1.96359 -0.00321 0.00000 -0.06530 -0.06579 1.89780 A21 2.08270 0.00134 0.00000 0.03678 0.03441 2.11711 A22 1.77714 0.00214 0.00000 0.02038 0.02309 1.80023 A23 1.95901 -0.00100 0.00000 -0.00729 -0.00811 1.95090 A24 1.64838 -0.00035 0.00000 -0.03703 -0.03752 1.61086 A25 2.17701 0.00110 0.00000 0.03089 0.03018 2.20719 A26 1.57139 -0.00046 0.00000 0.01899 0.01694 1.58833 A27 2.08715 -0.00041 0.00000 -0.01410 -0.01708 2.07007 A28 1.13904 0.00024 0.00000 -0.00717 -0.00563 1.13341 A29 2.01835 -0.00055 0.00000 -0.01333 -0.01399 2.00437 A30 1.99434 0.00439 0.00000 0.08763 0.08785 2.08219 A31 1.27128 0.00321 0.00000 0.01356 0.01111 1.28239 A32 1.96558 -0.00055 0.00000 0.00747 0.00811 1.97370 A33 1.80891 -0.00055 0.00000 -0.01352 -0.01358 1.79533 A34 2.17164 0.00119 0.00000 0.03898 0.03968 2.21132 A35 1.77112 -0.00205 0.00000 -0.03980 -0.03986 1.73126 A36 2.22445 0.00007 0.00000 -0.00245 -0.00263 2.22183 D1 -0.00941 0.00062 0.00000 0.01940 0.02013 0.01072 D2 -3.05335 0.00103 0.00000 0.03372 0.03503 -3.01831 D3 3.02170 0.00031 0.00000 0.01140 0.01239 3.03409 D4 -0.02225 0.00072 0.00000 0.02573 0.02730 0.00506 D5 -0.05165 -0.00045 0.00000 -0.01409 -0.01475 -0.06640 D6 3.13212 -0.00033 0.00000 -0.00995 -0.01025 3.12187 D7 -3.09325 0.00002 0.00000 -0.00339 -0.00385 -3.09711 D8 0.09052 0.00014 0.00000 0.00076 0.00065 0.09116 D9 -2.58776 -0.00286 0.00000 -0.07903 -0.07743 -2.66519 D10 -0.58158 -0.00178 0.00000 -0.07651 -0.07367 -0.65525 D11 1.32448 -0.00376 0.00000 -0.14999 -0.15032 1.17416 D12 0.44480 -0.00327 0.00000 -0.08830 -0.08666 0.35813 D13 2.45098 -0.00219 0.00000 -0.08578 -0.08291 2.36808 D14 -1.92614 -0.00417 0.00000 -0.15926 -0.15956 -2.08570 D15 0.06439 -0.00046 0.00000 -0.01384 -0.01417 0.05023 D16 -3.12135 -0.00012 0.00000 -0.00631 -0.00627 -3.12762 D17 3.11689 -0.00091 0.00000 -0.02831 -0.02946 3.08742 D18 -0.06886 -0.00057 0.00000 -0.02078 -0.02157 -0.09042 D19 -0.65047 0.00201 0.00000 0.06148 0.06176 -0.58871 D20 0.38654 0.00150 0.00000 0.05492 0.05594 0.44248 D21 2.44998 0.00630 0.00000 0.16712 0.16627 2.61624 D22 2.58772 0.00254 0.00000 0.07673 0.07778 2.66550 D23 -2.65845 0.00203 0.00000 0.07018 0.07196 -2.58649 D24 -0.59502 0.00683 0.00000 0.18238 0.18229 -0.41273 D25 -0.05860 -0.00001 0.00000 0.00121 0.00108 -0.05751 D26 3.08071 0.00023 0.00000 0.00659 0.00676 3.08748 D27 3.12889 -0.00036 0.00000 -0.00657 -0.00708 3.12182 D28 -0.01498 -0.00012 0.00000 -0.00119 -0.00140 -0.01638 D29 -0.00383 0.00013 0.00000 0.00467 0.00499 0.00116 D30 3.13352 0.00013 0.00000 0.00430 0.00450 3.13801 D31 3.13998 -0.00010 0.00000 -0.00055 -0.00051 3.13947 D32 -0.00586 -0.00010 0.00000 -0.00092 -0.00100 -0.00686 D33 0.05974 0.00011 0.00000 0.00190 0.00203 0.06177 D34 -3.12515 -0.00003 0.00000 -0.00260 -0.00286 -3.12801 D35 -3.07748 0.00011 0.00000 0.00230 0.00256 -3.07493 D36 0.02081 -0.00003 0.00000 -0.00220 -0.00234 0.01848 D37 0.51102 0.00266 0.00000 0.07749 0.07851 0.58953 D38 -1.59766 0.00033 0.00000 0.03179 0.03262 -1.56503 D39 2.22162 0.00127 0.00000 0.04156 0.04208 2.26371 D40 2.63727 0.00328 0.00000 0.09419 0.09491 2.73218 D41 0.52860 0.00095 0.00000 0.04850 0.04902 0.57761 D42 -1.93531 0.00189 0.00000 0.05826 0.05848 -1.87683 D43 -1.65903 0.00253 0.00000 0.08051 0.08018 -1.57885 D44 2.51548 0.00020 0.00000 0.03481 0.03429 2.54977 D45 0.05157 0.00114 0.00000 0.04457 0.04375 0.09532 D46 -0.48588 -0.00241 0.00000 -0.07072 -0.07103 -0.55691 D47 1.36491 -0.00123 0.00000 -0.05799 -0.05789 1.30702 D48 -2.24701 -0.00286 0.00000 -0.06939 -0.06905 -2.31606 D49 1.76269 -0.00095 0.00000 -0.04341 -0.04390 1.71879 D50 -2.66971 0.00023 0.00000 -0.03068 -0.03076 -2.70047 D51 0.00155 -0.00140 0.00000 -0.04208 -0.04192 -0.04037 D52 -2.62929 -0.00298 0.00000 -0.09044 -0.09154 -2.72083 D53 -0.77850 -0.00180 0.00000 -0.07772 -0.07840 -0.85690 D54 1.89276 -0.00343 0.00000 -0.08911 -0.08956 1.80320 Item Value Threshold Converged? Maximum Force 0.013342 0.000450 NO RMS Force 0.002386 0.000300 NO Maximum Displacement 0.304318 0.001800 NO RMS Displacement 0.073231 0.001200 NO Predicted change in Energy=-1.109583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728481 -0.600550 0.275379 2 6 0 -0.830117 0.842411 0.276870 3 6 0 -2.132850 1.429468 -0.052054 4 6 0 -3.227298 0.667831 -0.293251 5 6 0 -3.117094 -0.771554 -0.300456 6 6 0 -1.917750 -1.364213 -0.064400 7 6 0 0.469949 -1.299156 0.446319 8 6 0 0.227134 1.697372 0.438911 9 1 0 -2.193697 2.518452 -0.060845 10 1 0 -4.202544 1.111695 -0.488073 11 1 0 -4.014766 -1.357345 -0.493974 12 1 0 -1.824314 -2.451438 -0.080773 13 1 0 0.503207 -2.292149 -0.020758 14 1 0 1.101154 1.528586 1.050390 15 16 0 2.016032 -0.249075 -0.545093 16 8 0 2.179217 -0.646504 -1.904150 17 8 0 3.032590 -0.154488 0.459754 18 1 0 1.007044 -1.280391 1.397137 19 1 0 0.186089 2.670747 -0.038841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446538 0.000000 3 C 2.490068 1.466268 0.000000 4 C 2.859409 2.470222 1.355021 0.000000 5 C 2.462987 2.858051 2.423827 1.443616 0.000000 6 C 1.453614 2.483667 2.801976 2.428269 1.358452 7 C 1.397678 2.511015 3.803725 4.252722 3.701745 8 C 2.494071 1.369305 2.425355 3.678195 4.222100 9 H 3.462381 2.186896 1.090719 2.132403 3.425524 10 H 3.947627 3.468561 2.138860 1.089071 2.181749 11 H 3.458947 3.946533 3.391641 2.182140 1.089227 12 H 2.180248 3.459159 3.893257 3.426857 2.131091 13 H 2.113352 3.419328 4.560724 4.769947 3.936625 14 H 2.912289 2.190657 3.418186 4.613217 4.990897 15 S 2.886011 3.157139 4.502646 5.328851 5.165445 16 O 3.634166 4.003724 5.131651 5.792485 5.535195 17 O 3.791915 3.993464 5.427028 6.358414 6.227142 18 H 2.175447 3.022656 4.393452 4.958088 4.488792 19 H 3.411240 2.115457 2.630290 3.965805 4.777960 6 7 8 9 10 6 C 0.000000 7 C 2.442576 0.000000 8 C 3.771890 3.006359 0.000000 9 H 3.892460 4.682559 2.604679 0.000000 10 H 3.395571 5.340176 4.563372 2.489368 0.000000 11 H 2.140574 4.582599 5.309924 4.304149 2.476178 12 H 1.091355 2.620921 4.657375 4.983638 4.303230 13 H 2.593068 1.097863 4.025393 5.515141 5.826545 14 H 4.327220 2.959636 1.079956 3.615346 5.538039 15 S 4.116946 2.115642 2.820829 5.061178 6.365975 16 O 4.548068 2.978633 3.846338 5.704130 6.769299 17 O 5.122893 2.806701 3.361607 5.893192 7.405994 18 H 3.270709 1.092189 3.223899 5.177032 6.034558 19 H 4.550571 4.009500 1.085077 2.384756 4.678947 11 12 13 14 15 11 H 0.000000 12 H 2.483114 0.000000 13 H 4.637874 2.333737 0.000000 14 H 6.073410 5.067395 4.012844 0.000000 15 S 6.131999 4.451321 2.595712 2.557860 0.000000 16 O 6.392130 4.755076 3.010701 3.823944 1.425347 17 O 7.212606 5.399784 3.346381 2.629075 1.432499 18 H 5.366638 3.401787 1.813265 2.831862 2.419489 19 H 5.837796 5.502750 4.973050 1.824363 3.482865 16 17 18 19 16 O 0.000000 17 O 2.560930 0.000000 18 H 3.560097 2.499836 0.000000 19 H 4.296055 4.041425 4.283397 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667604 -0.515561 -0.494840 2 6 0 0.903201 0.889322 -0.243308 3 6 0 2.232334 1.276837 0.239576 4 6 0 3.234149 0.377719 0.394608 5 6 0 2.990021 -1.023735 0.148933 6 6 0 1.757410 -1.442825 -0.238916 7 6 0 -0.577970 -1.049512 -0.836813 8 6 0 -0.057808 1.862938 -0.302718 9 1 0 2.393770 2.337051 0.438454 10 1 0 4.232722 0.680703 0.706261 11 1 0 3.815606 -1.722322 0.278547 12 1 0 1.562208 -2.502181 -0.414182 13 1 0 -0.732243 -2.097864 -0.549652 14 1 0 -0.904578 1.888916 -0.972502 15 16 0 -2.077350 -0.027125 0.250626 16 8 0 -2.359959 -0.627071 1.512296 17 8 0 -3.017079 0.337384 -0.767262 18 1 0 -1.051614 -0.817425 -1.793199 19 1 0 0.044397 2.733510 0.336853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1401936 0.6056052 0.5430213 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 331.4379757052 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= 0.999961 -0.005206 -0.002586 -0.006650 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.221446015444E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001382307 -0.002473152 0.001754781 2 6 0.000560027 0.005742596 0.002470705 3 6 -0.001120073 -0.000676764 -0.003089778 4 6 0.001312909 0.001051159 -0.000181297 5 6 0.001506220 -0.001029754 0.000450385 6 6 -0.002000413 -0.000179752 -0.004839427 7 6 -0.003227931 -0.004209171 0.000983213 8 6 0.005116678 -0.009858287 -0.006572542 9 1 -0.000008727 -0.000085347 0.000318889 10 1 -0.000015035 -0.000127627 -0.000117368 11 1 -0.000009634 0.000138925 -0.000106661 12 1 0.000159550 0.000114196 -0.000166214 13 1 0.000862722 -0.002017364 0.004912605 14 1 -0.001025529 -0.001140022 -0.001786690 15 16 -0.005974130 0.006077657 0.001235590 16 8 -0.001751874 -0.000441222 0.000489960 17 8 0.000619416 0.001047475 -0.001860626 18 1 0.002355967 0.005102531 -0.001290105 19 1 0.001257550 0.002963923 0.007394582 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858287 RMS 0.002982118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008311241 RMS 0.001634023 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04152 0.00360 0.00652 0.01130 0.01215 Eigenvalues --- 0.01299 0.01389 0.01852 0.02284 0.02349 Eigenvalues --- 0.02506 0.02689 0.02764 0.02958 0.03312 Eigenvalues --- 0.03514 0.03744 0.03888 0.04771 0.05373 Eigenvalues --- 0.05598 0.05994 0.06204 0.07189 0.08827 Eigenvalues --- 0.10912 0.11125 0.11176 0.11418 0.12282 Eigenvalues --- 0.15093 0.15451 0.16305 0.23060 0.25582 Eigenvalues --- 0.25696 0.26192 0.26494 0.27018 0.27122 Eigenvalues --- 0.27792 0.28133 0.37762 0.39258 0.46426 Eigenvalues --- 0.49371 0.51383 0.52340 0.53402 0.53954 Eigenvalues --- 0.68225 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D14 1 -0.65259 -0.41878 -0.27078 -0.26934 0.18360 D11 A31 A28 D53 D13 1 0.17983 0.15052 0.14094 0.12921 0.12141 RFO step: Lambda0=2.979553263D-06 Lambda=-1.28483109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.06728900 RMS(Int)= 0.00595369 Iteration 2 RMS(Cart)= 0.00797094 RMS(Int)= 0.00082670 Iteration 3 RMS(Cart)= 0.00001660 RMS(Int)= 0.00082663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73356 0.00316 0.00000 0.00986 0.00959 2.74315 R2 2.74693 0.00144 0.00000 0.00703 0.00702 2.75395 R3 2.64123 -0.00070 0.00000 -0.01649 -0.01627 2.62496 R4 2.77084 0.00040 0.00000 0.00499 0.00487 2.77571 R5 2.58761 -0.00139 0.00000 -0.00510 -0.00542 2.58219 R6 2.56062 -0.00106 0.00000 -0.00547 -0.00548 2.55514 R7 2.06116 -0.00009 0.00000 -0.00020 -0.00020 2.06096 R8 2.72804 0.00069 0.00000 0.00850 0.00864 2.73668 R9 2.05805 -0.00002 0.00000 0.00041 0.00041 2.05846 R10 2.56710 -0.00154 0.00000 -0.00698 -0.00683 2.56028 R11 2.05834 -0.00005 0.00000 0.00034 0.00034 2.05868 R12 2.06236 -0.00010 0.00000 -0.00058 -0.00058 2.06178 R13 2.07466 -0.00024 0.00000 -0.00732 -0.00732 2.06734 R14 3.99798 0.00010 0.00000 0.07634 0.07562 4.07361 R15 2.06394 0.00012 0.00000 -0.00325 -0.00325 2.06069 R16 2.04082 -0.00166 0.00000 -0.00238 -0.00238 2.03844 R17 5.33059 -0.00831 0.00000 -0.25434 -0.25365 5.07695 R18 2.05050 -0.00064 0.00000 0.00399 0.00399 2.05449 R19 2.69351 -0.00054 0.00000 -0.00068 -0.00068 2.69283 R20 2.70703 -0.00080 0.00000 -0.00021 -0.00021 2.70682 A1 2.05648 -0.00007 0.00000 0.00375 0.00351 2.05999 A2 2.16363 -0.00058 0.00000 -0.02340 -0.02402 2.13961 A3 2.05727 0.00062 0.00000 0.01892 0.01977 2.07704 A4 2.05057 -0.00071 0.00000 -0.00329 -0.00292 2.04765 A5 2.17573 0.00017 0.00000 -0.01178 -0.01282 2.16291 A6 2.05167 0.00050 0.00000 0.01414 0.01470 2.06638 A7 2.13235 -0.00002 0.00000 -0.00163 -0.00191 2.13044 A8 2.03881 -0.00006 0.00000 -0.00087 -0.00075 2.03805 A9 2.11145 0.00008 0.00000 0.00279 0.00293 2.11438 A10 2.09401 0.00073 0.00000 0.00410 0.00404 2.09805 A11 2.12473 -0.00023 0.00000 0.00118 0.00121 2.12594 A12 2.06444 -0.00050 0.00000 -0.00529 -0.00526 2.05918 A13 2.09616 0.00049 0.00000 0.00244 0.00254 2.09870 A14 2.06485 -0.00038 0.00000 -0.00481 -0.00486 2.05999 A15 2.12216 -0.00011 0.00000 0.00237 0.00232 2.12448 A16 2.13381 -0.00043 0.00000 -0.00505 -0.00516 2.12865 A17 2.04522 0.00009 0.00000 -0.00240 -0.00234 2.04288 A18 2.10320 0.00034 0.00000 0.00750 0.00753 2.11073 A19 2.01090 0.00113 0.00000 0.02959 0.02908 2.03998 A20 1.89780 -0.00347 0.00000 -0.07888 -0.07897 1.81883 A21 2.11711 0.00102 0.00000 0.02336 0.02041 2.13751 A22 1.80023 0.00175 0.00000 0.03200 0.03452 1.83475 A23 1.95090 -0.00061 0.00000 0.00075 0.00028 1.95118 A24 1.61086 -0.00045 0.00000 -0.03097 -0.03210 1.57876 A25 2.20719 0.00060 0.00000 0.02690 0.02580 2.23299 A26 1.58833 -0.00069 0.00000 0.01169 0.00960 1.59793 A27 2.07007 0.00032 0.00000 -0.00428 -0.00464 2.06544 A28 1.13341 0.00069 0.00000 0.03539 0.03638 1.16978 A29 2.00437 -0.00101 0.00000 -0.02699 -0.02839 1.97598 A30 2.08219 0.00182 0.00000 0.03184 0.03195 2.11414 A31 1.28239 0.00199 0.00000 0.02114 0.01872 1.30111 A32 1.97370 -0.00007 0.00000 0.00781 0.00841 1.98211 A33 1.79533 -0.00065 0.00000 -0.00977 -0.00950 1.78584 A34 2.21132 0.00077 0.00000 0.02217 0.02278 2.23410 A35 1.73126 -0.00167 0.00000 -0.03224 -0.03232 1.69894 A36 2.22183 0.00029 0.00000 -0.00034 -0.00063 2.22119 D1 0.01072 0.00049 0.00000 0.02152 0.02228 0.03301 D2 -3.01831 0.00089 0.00000 0.03050 0.03182 -2.98650 D3 3.03409 0.00014 0.00000 0.01553 0.01649 3.05059 D4 0.00506 0.00054 0.00000 0.02452 0.02603 0.03109 D5 -0.06640 -0.00028 0.00000 -0.01051 -0.01115 -0.07755 D6 3.12187 -0.00034 0.00000 -0.01198 -0.01225 3.10963 D7 -3.09711 0.00013 0.00000 -0.00203 -0.00259 -3.09969 D8 0.09116 0.00006 0.00000 -0.00350 -0.00368 0.08748 D9 -2.66519 -0.00212 0.00000 -0.06369 -0.06234 -2.72753 D10 -0.65525 -0.00162 0.00000 -0.05948 -0.05686 -0.71210 D11 1.17416 -0.00416 0.00000 -0.14377 -0.14373 1.03043 D12 0.35813 -0.00252 0.00000 -0.07063 -0.06924 0.28889 D13 2.36808 -0.00201 0.00000 -0.06641 -0.06376 2.30432 D14 -2.08570 -0.00456 0.00000 -0.15071 -0.15063 -2.23633 D15 0.05023 -0.00045 0.00000 -0.02086 -0.02121 0.02901 D16 -3.12762 -0.00019 0.00000 -0.01184 -0.01182 -3.13945 D17 3.08742 -0.00084 0.00000 -0.03082 -0.03195 3.05548 D18 -0.09042 -0.00058 0.00000 -0.02179 -0.02256 -0.11298 D19 -0.58871 0.00170 0.00000 0.01177 0.01195 -0.57676 D20 0.44248 0.00177 0.00000 0.05683 0.05774 0.50023 D21 2.61624 0.00363 0.00000 0.10141 0.10111 2.71736 D22 2.66550 0.00217 0.00000 0.02178 0.02264 2.68814 D23 -2.58649 0.00224 0.00000 0.06684 0.06843 -2.51806 D24 -0.41273 0.00410 0.00000 0.11142 0.11180 -0.30092 D25 -0.05751 0.00012 0.00000 0.00762 0.00751 -0.05000 D26 3.08748 0.00023 0.00000 0.01066 0.01084 3.09831 D27 3.12182 -0.00015 0.00000 -0.00169 -0.00220 3.11962 D28 -0.01638 -0.00004 0.00000 0.00134 0.00112 -0.01525 D29 0.00116 0.00007 0.00000 0.00438 0.00469 0.00585 D30 3.13801 0.00013 0.00000 0.00568 0.00586 -3.13931 D31 3.13947 -0.00003 0.00000 0.00146 0.00151 3.14098 D32 -0.00686 0.00002 0.00000 0.00276 0.00268 -0.00418 D33 0.06177 0.00000 0.00000 -0.00289 -0.00279 0.05898 D34 -3.12801 0.00007 0.00000 -0.00164 -0.00192 -3.12994 D35 -3.07493 -0.00005 0.00000 -0.00421 -0.00398 -3.07891 D36 0.01848 0.00001 0.00000 -0.00297 -0.00312 0.01536 D37 0.58953 0.00211 0.00000 0.07082 0.07220 0.66174 D38 -1.56503 0.00063 0.00000 0.04059 0.04170 -1.52334 D39 2.26371 0.00091 0.00000 0.04347 0.04424 2.30794 D40 2.73218 0.00267 0.00000 0.08393 0.08464 2.81682 D41 0.57761 0.00120 0.00000 0.05370 0.05414 0.63175 D42 -1.87683 0.00147 0.00000 0.05658 0.05668 -1.82015 D43 -1.57885 0.00216 0.00000 0.08089 0.08041 -1.49844 D44 2.54977 0.00069 0.00000 0.05066 0.04990 2.59967 D45 0.09532 0.00096 0.00000 0.05354 0.05244 0.14776 D46 -0.55691 -0.00243 0.00000 -0.07036 -0.07097 -0.62788 D47 1.30702 -0.00121 0.00000 -0.04791 -0.04846 1.25857 D48 -2.31606 -0.00242 0.00000 -0.07114 -0.07133 -2.38739 D49 1.71879 -0.00158 0.00000 -0.05926 -0.05961 1.65918 D50 -2.70047 -0.00036 0.00000 -0.03682 -0.03710 -2.73757 D51 -0.04037 -0.00157 0.00000 -0.06005 -0.05997 -0.10034 D52 -2.72083 -0.00307 0.00000 -0.08593 -0.08578 -2.80661 D53 -0.85690 -0.00184 0.00000 -0.06348 -0.06328 -0.92017 D54 1.80320 -0.00306 0.00000 -0.08671 -0.08614 1.71706 Item Value Threshold Converged? Maximum Force 0.008311 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.294148 0.001800 NO RMS Displacement 0.070966 0.001200 NO Predicted change in Energy=-7.192890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734942 -0.632113 0.308659 2 6 0 -0.812537 0.817389 0.298412 3 6 0 -2.104282 1.420907 -0.054661 4 6 0 -3.195887 0.671408 -0.328306 5 6 0 -3.103228 -0.773764 -0.340166 6 6 0 -1.924161 -1.384268 -0.070586 7 6 0 0.454934 -1.316196 0.522526 8 6 0 0.266436 1.640033 0.460333 9 1 0 -2.151944 2.510455 -0.061579 10 1 0 -4.161632 1.123470 -0.550858 11 1 0 -4.004147 -1.342666 -0.567109 12 1 0 -1.839043 -2.471865 -0.087028 13 1 0 0.516147 -2.336251 0.131952 14 1 0 1.146289 1.469513 1.060641 15 16 0 1.917695 -0.196543 -0.597107 16 8 0 2.023561 -0.600389 -1.959563 17 8 0 2.982563 -0.052200 0.349971 18 1 0 1.044876 -1.194638 1.431546 19 1 0 0.212807 2.647416 0.055012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451614 0.000000 3 C 2.494391 1.468843 0.000000 4 C 2.856772 2.468693 1.352122 0.000000 5 C 2.459638 2.861261 2.428165 1.448187 0.000000 6 C 1.457328 2.493824 2.810997 2.430949 1.354839 7 C 1.389069 2.491766 3.791367 4.242992 3.701215 8 C 2.487652 1.366435 2.435886 3.680743 4.221593 9 H 3.467089 2.188625 1.090613 2.131445 3.430546 10 H 3.945003 3.468628 2.137141 1.089290 2.182683 11 H 3.458259 3.949853 3.392554 2.183301 1.089407 12 H 2.181810 3.467199 3.901932 3.432114 2.132086 13 H 2.121446 3.426158 4.584507 4.799693 3.970408 14 H 2.919133 2.200741 3.436928 4.628244 5.005292 15 S 2.836655 3.046996 4.368832 5.193681 5.060521 16 O 3.571438 3.892557 4.975276 5.614366 5.379263 17 O 3.762691 3.893793 5.311286 6.257548 6.167154 18 H 2.178316 2.963483 4.355121 4.956136 4.530217 19 H 3.423139 2.111771 2.623977 3.958629 4.780871 6 7 8 9 10 6 C 0.000000 7 C 2.452857 0.000000 8 C 3.771868 2.962885 0.000000 9 H 3.901389 4.666932 2.622706 0.000000 10 H 3.394951 5.330742 4.571338 2.490376 0.000000 11 H 2.138834 4.590361 5.309426 4.304969 2.471213 12 H 1.091047 2.639974 4.651919 4.992201 4.305345 13 H 2.627241 1.093987 3.997627 5.535948 5.858116 14 H 4.341820 2.920224 1.078698 3.636108 5.557941 15 S 4.055585 2.155660 2.686605 4.916970 6.221157 16 O 4.446033 3.022207 3.736693 5.542070 6.573641 17 O 5.101687 2.831318 3.202058 5.753237 7.296110 18 H 3.332797 1.090470 3.095898 5.116327 6.034176 19 H 4.564744 3.998427 1.087190 2.371582 4.671746 11 12 13 14 15 11 H 0.000000 12 H 2.488623 0.000000 13 H 4.680701 2.369233 0.000000 14 H 6.089738 5.075807 3.967793 0.000000 15 S 6.031808 4.421578 2.659739 2.473649 0.000000 16 O 6.230823 4.682790 3.108045 3.765067 1.424986 17 O 7.163829 5.412359 3.368623 2.488486 1.432388 18 H 5.432234 3.500623 1.808806 2.691757 2.423518 19 H 5.838707 5.517002 4.993483 1.808351 3.379350 16 17 18 19 16 O 0.000000 17 O 2.560106 0.000000 18 H 3.579186 2.495916 0.000000 19 H 4.229135 3.878978 4.165161 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660714 -0.533934 -0.549535 2 6 0 0.842301 0.881575 -0.283937 3 6 0 2.148678 1.308049 0.234713 4 6 0 3.162996 0.435582 0.430142 5 6 0 2.965293 -0.978165 0.186259 6 6 0 1.765122 -1.434908 -0.245673 7 6 0 -0.559169 -1.071464 -0.940000 8 6 0 -0.161411 1.805964 -0.356143 9 1 0 2.274609 2.373059 0.433033 10 1 0 4.142436 0.762264 0.777316 11 1 0 3.805953 -1.649626 0.357249 12 1 0 1.600536 -2.498857 -0.422615 13 1 0 -0.719400 -2.134259 -0.736037 14 1 0 -1.010402 1.812535 -1.021546 15 16 0 -2.006663 -0.040208 0.279894 16 8 0 -2.229886 -0.658302 1.544298 17 8 0 -2.994425 0.349470 -0.681465 18 1 0 -1.078387 -0.749797 -1.843364 19 1 0 -0.061403 2.722470 0.220047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1084898 0.6280811 0.5647254 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9165350740 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= 0.999962 0.000624 -0.003753 -0.007835 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.151968958186E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 -0.000980238 -0.000730409 0.001270716 2 6 -0.002128071 0.001818360 0.001546491 3 6 0.002541916 -0.000118952 -0.001903277 4 6 -0.000476827 -0.001884111 -0.000688201 5 6 -0.000751005 0.001563668 -0.000023865 6 6 0.001753636 0.000010992 -0.002657241 7 6 -0.002324071 -0.004010863 0.000810839 8 6 0.002345554 -0.003711551 -0.005062358 9 1 0.000003971 -0.000111024 0.000426417 10 1 -0.000014835 -0.000108127 0.000001398 11 1 0.000054212 0.000130677 -0.000165959 12 1 0.000117960 0.000118900 -0.000195208 13 1 0.000827857 -0.001357880 0.003829109 14 1 -0.001163914 -0.001666692 0.000391298 15 16 -0.002737174 0.003754219 0.000033118 16 8 -0.002026424 0.000054990 0.000558220 17 8 0.001041326 0.000751906 -0.001862977 18 1 0.001611209 0.004075077 -0.001017440 19 1 0.002304920 0.001420819 0.004708921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005062358 RMS 0.001921939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004803416 RMS 0.001170289 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04148 0.00420 0.00579 0.01138 0.01215 Eigenvalues --- 0.01369 0.01397 0.01860 0.02293 0.02405 Eigenvalues --- 0.02514 0.02694 0.02763 0.02960 0.03330 Eigenvalues --- 0.03537 0.03750 0.03867 0.04833 0.05427 Eigenvalues --- 0.05620 0.05999 0.06190 0.07189 0.08836 Eigenvalues --- 0.10911 0.11082 0.11171 0.11419 0.12034 Eigenvalues --- 0.15089 0.15445 0.16278 0.23125 0.25582 Eigenvalues --- 0.25698 0.26187 0.26496 0.27011 0.27109 Eigenvalues --- 0.27793 0.28133 0.37470 0.39286 0.46365 Eigenvalues --- 0.49372 0.51385 0.52295 0.53400 0.53955 Eigenvalues --- 0.68194 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D14 1 0.64181 0.42025 0.27252 0.27122 -0.19174 D11 A31 A28 D53 D13 1 -0.18956 -0.15365 -0.13433 -0.13294 -0.12449 RFO step: Lambda0=9.668571031D-06 Lambda=-8.70891530D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.07781614 RMS(Int)= 0.00598536 Iteration 2 RMS(Cart)= 0.00810980 RMS(Int)= 0.00093438 Iteration 3 RMS(Cart)= 0.00001801 RMS(Int)= 0.00093432 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74315 0.00084 0.00000 0.00925 0.00899 2.75214 R2 2.75395 -0.00058 0.00000 -0.00442 -0.00440 2.74956 R3 2.62496 0.00013 0.00000 -0.00893 -0.00823 2.61673 R4 2.77571 -0.00150 0.00000 -0.00833 -0.00851 2.76721 R5 2.58219 0.00035 0.00000 0.00431 0.00355 2.58574 R6 2.55514 0.00107 0.00000 0.00742 0.00737 2.56251 R7 2.06096 -0.00011 0.00000 -0.00058 -0.00058 2.06038 R8 2.73668 -0.00133 0.00000 -0.00345 -0.00330 2.73338 R9 2.05846 -0.00003 0.00000 0.00012 0.00012 2.05858 R10 2.56028 0.00065 0.00000 0.00587 0.00607 2.56634 R11 2.05868 -0.00008 0.00000 -0.00014 -0.00014 2.05854 R12 2.06178 -0.00011 0.00000 -0.00085 -0.00085 2.06093 R13 2.06734 -0.00005 0.00000 -0.00691 -0.00691 2.06043 R14 4.07361 0.00090 0.00000 0.07963 0.07891 4.15252 R15 2.06069 0.00048 0.00000 -0.00169 -0.00169 2.05900 R16 2.03844 -0.00047 0.00000 0.00072 0.00072 2.03916 R17 5.07695 -0.00480 0.00000 -0.25059 -0.24988 4.82707 R18 2.05449 -0.00055 0.00000 0.00167 0.00167 2.05616 R19 2.69283 -0.00070 0.00000 -0.00110 -0.00110 2.69174 R20 2.70682 -0.00038 0.00000 -0.00025 -0.00025 2.70657 A1 2.05999 0.00011 0.00000 0.00328 0.00281 2.06279 A2 2.13961 -0.00006 0.00000 -0.02165 -0.02200 2.11761 A3 2.07704 -0.00012 0.00000 0.01669 0.01740 2.09444 A4 2.04765 -0.00012 0.00000 0.00028 0.00097 2.04862 A5 2.16291 0.00019 0.00000 -0.01494 -0.01664 2.14627 A6 2.06638 -0.00012 0.00000 0.01375 0.01465 2.08102 A7 2.13044 0.00002 0.00000 -0.00285 -0.00323 2.12720 A8 2.03805 -0.00012 0.00000 0.00381 0.00399 2.04204 A9 2.11438 0.00011 0.00000 -0.00084 -0.00064 2.11375 A10 2.09805 0.00017 0.00000 0.00287 0.00276 2.10081 A11 2.12594 0.00002 0.00000 -0.00295 -0.00290 2.12304 A12 2.05918 -0.00019 0.00000 0.00009 0.00014 2.05931 A13 2.09870 -0.00002 0.00000 0.00135 0.00149 2.10020 A14 2.05999 -0.00009 0.00000 0.00046 0.00039 2.06038 A15 2.12448 0.00011 0.00000 -0.00180 -0.00188 2.12261 A16 2.12865 -0.00018 0.00000 -0.00463 -0.00467 2.12399 A17 2.04288 0.00002 0.00000 0.00269 0.00269 2.04558 A18 2.11073 0.00017 0.00000 0.00227 0.00226 2.11300 A19 2.03998 0.00073 0.00000 0.02602 0.02540 2.06538 A20 1.81883 -0.00275 0.00000 -0.08498 -0.08499 1.73384 A21 2.13751 0.00061 0.00000 0.01561 0.01316 2.15067 A22 1.83475 0.00142 0.00000 0.03456 0.03710 1.87185 A23 1.95118 -0.00037 0.00000 0.00257 0.00220 1.95339 A24 1.57876 -0.00016 0.00000 -0.02089 -0.02244 1.55633 A25 2.23299 -0.00011 0.00000 0.01427 0.01208 2.24506 A26 1.59793 -0.00106 0.00000 0.00046 -0.00222 1.59571 A27 2.06544 0.00082 0.00000 0.00710 0.00774 2.07317 A28 1.16978 0.00133 0.00000 0.07503 0.07654 1.24633 A29 1.97598 -0.00081 0.00000 -0.03072 -0.03138 1.94460 A30 2.11414 0.00033 0.00000 -0.01188 -0.01151 2.10263 A31 1.30111 0.00123 0.00000 0.01885 0.01601 1.31712 A32 1.98211 0.00012 0.00000 0.00666 0.00783 1.98994 A33 1.78584 -0.00022 0.00000 0.00494 0.00524 1.79108 A34 2.23410 0.00015 0.00000 -0.00323 -0.00232 2.23178 A35 1.69894 -0.00082 0.00000 -0.00736 -0.00764 1.69130 A36 2.22119 0.00007 0.00000 -0.00561 -0.00624 2.21496 D1 0.03301 0.00023 0.00000 0.01479 0.01563 0.04863 D2 -2.98650 0.00070 0.00000 0.02260 0.02407 -2.96243 D3 3.05059 -0.00036 0.00000 0.00024 0.00124 3.05183 D4 0.03109 0.00011 0.00000 0.00805 0.00968 0.04076 D5 -0.07755 -0.00012 0.00000 -0.00322 -0.00393 -0.08147 D6 3.10963 -0.00033 0.00000 -0.01149 -0.01181 3.09782 D7 -3.09969 0.00045 0.00000 0.01356 0.01313 -3.08657 D8 0.08748 0.00023 0.00000 0.00529 0.00524 0.09272 D9 -2.72753 -0.00140 0.00000 -0.04635 -0.04499 -2.77252 D10 -0.71210 -0.00114 0.00000 -0.04800 -0.04497 -0.75707 D11 1.03043 -0.00301 0.00000 -0.12681 -0.12636 0.90407 D12 0.28889 -0.00198 0.00000 -0.06199 -0.06069 0.22820 D13 2.30432 -0.00172 0.00000 -0.06364 -0.06067 2.24365 D14 -2.23633 -0.00359 0.00000 -0.14244 -0.14206 -2.37840 D15 0.02901 -0.00022 0.00000 -0.01823 -0.01858 0.01044 D16 -3.13945 -0.00015 0.00000 -0.01270 -0.01265 3.13109 D17 3.05548 -0.00065 0.00000 -0.02761 -0.02891 3.02657 D18 -0.11298 -0.00057 0.00000 -0.02208 -0.02298 -0.13597 D19 -0.57676 0.00085 0.00000 -0.01796 -0.01780 -0.59456 D20 0.50023 0.00174 0.00000 0.07641 0.07719 0.57742 D21 2.71736 0.00176 0.00000 0.06538 0.06500 2.78235 D22 2.68814 0.00133 0.00000 -0.00916 -0.00828 2.67987 D23 -2.51806 0.00222 0.00000 0.08520 0.08672 -2.43133 D24 -0.30092 0.00223 0.00000 0.07417 0.07452 -0.22640 D25 -0.05000 0.00009 0.00000 0.00946 0.00927 -0.04073 D26 3.09831 0.00010 0.00000 0.00988 0.01003 3.10834 D27 3.11962 0.00001 0.00000 0.00362 0.00304 3.12266 D28 -0.01525 0.00003 0.00000 0.00404 0.00380 -0.01145 D29 0.00585 0.00003 0.00000 0.00294 0.00327 0.00912 D30 -3.13931 0.00014 0.00000 0.00696 0.00720 -3.13211 D31 3.14098 0.00002 0.00000 0.00252 0.00252 -3.13969 D32 -0.00418 0.00013 0.00000 0.00655 0.00646 0.00227 D33 0.05898 -0.00002 0.00000 -0.00605 -0.00588 0.05311 D34 -3.12994 0.00020 0.00000 0.00254 0.00231 -3.12763 D35 -3.07891 -0.00014 0.00000 -0.01023 -0.00996 -3.08887 D36 0.01536 0.00009 0.00000 -0.00164 -0.00177 0.01358 D37 0.66174 0.00170 0.00000 0.07642 0.07803 0.73977 D38 -1.52334 0.00112 0.00000 0.07376 0.07509 -1.44825 D39 2.30794 0.00113 0.00000 0.07110 0.07189 2.37983 D40 2.81682 0.00186 0.00000 0.08105 0.08184 2.89866 D41 0.63175 0.00129 0.00000 0.07840 0.07889 0.71064 D42 -1.82015 0.00129 0.00000 0.07573 0.07569 -1.74446 D43 -1.49844 0.00160 0.00000 0.08176 0.08150 -1.41694 D44 2.59967 0.00103 0.00000 0.07910 0.07856 2.67822 D45 0.14776 0.00103 0.00000 0.07644 0.07536 0.22312 D46 -0.62788 -0.00200 0.00000 -0.08271 -0.08314 -0.71101 D47 1.25857 -0.00095 0.00000 -0.06035 -0.06144 1.19712 D48 -2.38739 -0.00207 0.00000 -0.09122 -0.09168 -2.47907 D49 1.65918 -0.00199 0.00000 -0.09175 -0.09113 1.56805 D50 -2.73757 -0.00094 0.00000 -0.06938 -0.06943 -2.80700 D51 -0.10034 -0.00206 0.00000 -0.10025 -0.09966 -0.20000 D52 -2.80661 -0.00236 0.00000 -0.08657 -0.08598 -2.89260 D53 -0.92017 -0.00132 0.00000 -0.06421 -0.06429 -0.98446 D54 1.71706 -0.00244 0.00000 -0.09508 -0.09452 1.62254 Item Value Threshold Converged? Maximum Force 0.004803 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.411424 0.001800 NO RMS Displacement 0.081271 0.001200 NO Predicted change in Energy=-5.146637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741411 -0.661116 0.353136 2 6 0 -0.797983 0.793874 0.324407 3 6 0 -2.067619 1.410831 -0.065061 4 6 0 -3.158654 0.668462 -0.377041 5 6 0 -3.083269 -0.776006 -0.381836 6 6 0 -1.921545 -1.403206 -0.063535 7 6 0 0.443825 -1.330724 0.606668 8 6 0 0.304799 1.585527 0.495991 9 1 0 -2.106095 2.500416 -0.074734 10 1 0 -4.109841 1.131633 -0.636665 11 1 0 -3.979974 -1.334894 -0.646800 12 1 0 -1.847701 -2.491229 -0.075867 13 1 0 0.531424 -2.368330 0.283365 14 1 0 1.168240 1.412033 1.119515 15 16 0 1.800903 -0.140876 -0.646825 16 8 0 1.805844 -0.521846 -2.019329 17 8 0 2.941485 0.030725 0.202284 18 1 0 1.077495 -1.117886 1.467095 19 1 0 0.273579 2.612310 0.137321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456372 0.000000 3 C 2.495331 1.464342 0.000000 4 C 2.853770 2.465872 1.356024 0.000000 5 C 2.457170 2.861090 2.431903 1.446442 0.000000 6 C 1.455002 2.498010 2.817826 2.433215 1.358050 7 C 1.384716 2.477029 3.778187 4.235834 3.704760 8 C 2.482411 1.368314 2.444108 3.687642 4.222135 9 H 3.469974 2.186952 1.090307 2.134321 3.432801 10 H 3.942077 3.464988 2.139007 1.089352 2.181255 11 H 3.455740 3.949679 3.396252 2.181919 1.089330 12 H 2.181109 3.471891 3.908267 3.434087 2.135939 13 H 2.130624 3.430531 4.599835 4.824409 4.005496 14 H 2.920967 2.209152 3.445868 4.638383 5.011677 15 S 2.780995 2.927671 4.208528 5.032397 4.932419 16 O 3.483748 3.742209 4.749539 5.362852 5.162307 17 O 3.750350 3.818498 5.202623 6.160684 6.106528 18 H 2.181276 2.911697 4.316672 4.953468 4.565894 19 H 3.433962 2.118951 2.639264 3.977855 4.797775 6 7 8 9 10 6 C 0.000000 7 C 2.459553 0.000000 8 C 3.768581 2.921660 0.000000 9 H 3.907998 4.652315 2.641053 0.000000 10 H 3.397429 5.323998 4.580172 2.490849 0.000000 11 H 2.140559 4.597956 5.309813 4.306772 2.469964 12 H 1.090595 2.657765 4.645451 4.998329 4.307772 13 H 2.658733 1.090332 3.966050 5.548822 5.885366 14 H 4.344187 2.882795 1.079079 3.651312 5.569644 15 S 3.973705 2.197418 2.554373 4.750615 6.046179 16 O 4.300623 3.066797 3.608461 5.312136 6.296116 17 O 5.076996 2.873217 3.075026 5.626204 7.185891 18 H 3.379124 1.089575 2.974650 5.060098 6.032794 19 H 4.580752 3.974518 1.088073 2.391722 4.691036 11 12 13 14 15 11 H 0.000000 12 H 2.491920 0.000000 13 H 4.720795 2.409229 0.000000 14 H 6.096687 5.075460 3.923752 0.000000 15 S 5.902899 4.377495 2.727340 2.435518 0.000000 16 O 6.001714 4.583002 3.214974 3.741493 1.424405 17 O 7.105804 5.419771 3.401534 2.427699 1.432257 18 H 5.485767 3.581002 1.806383 2.555297 2.438551 19 H 5.855593 5.530948 4.989448 1.790471 3.244633 16 17 18 19 16 O 0.000000 17 O 2.555500 0.000000 18 H 3.611221 2.528540 0.000000 19 H 4.101453 3.713021 4.040909 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652209 -0.555477 -0.610124 2 6 0 0.777180 0.870857 -0.343716 3 6 0 2.046157 1.343061 0.213975 4 6 0 3.076469 0.498082 0.465505 5 6 0 2.931005 -0.922075 0.232717 6 6 0 1.764286 -1.421943 -0.250189 7 6 0 -0.544353 -1.106001 -1.037445 8 6 0 -0.271892 1.742926 -0.449670 9 1 0 2.136665 2.413286 0.401584 10 1 0 4.029371 0.857873 0.851790 11 1 0 3.779711 -1.567381 0.456141 12 1 0 1.637127 -2.492030 -0.417942 13 1 0 -0.703689 -2.174711 -0.891516 14 1 0 -1.098834 1.721014 -1.142562 15 16 0 -1.923391 -0.051645 0.309862 16 8 0 -2.039091 -0.643693 1.600219 17 8 0 -2.994620 0.318481 -0.565830 18 1 0 -1.107655 -0.723147 -1.887907 19 1 0 -0.215131 2.696541 0.071194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0707932 0.6549219 0.5928045 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 334.6231260471 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= 0.999896 0.008664 -0.006346 -0.009637 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101686932543E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002222278 0.002975836 0.001349053 2 6 -0.002746731 -0.002437361 0.001800845 3 6 -0.000347085 -0.001752336 -0.002362768 4 6 0.001932413 0.000223710 0.000187294 5 6 0.001944441 -0.000187292 0.000408411 6 6 -0.001227025 0.001426058 -0.002131236 7 6 0.000894701 -0.001630737 -0.001232194 8 6 0.002203672 -0.000920481 -0.004979264 9 1 -0.000004133 -0.000153997 0.000352501 10 1 0.000025317 -0.000079095 0.000104567 11 1 0.000101264 0.000087444 -0.000101563 12 1 0.000012012 0.000141140 -0.000030810 13 1 0.000653682 -0.000934856 0.002820353 14 1 -0.001489314 -0.002242802 0.002266165 15 16 -0.000846177 0.002003346 0.001832711 16 8 -0.002497171 0.000496966 0.000057419 17 8 0.001226143 0.000102835 -0.001775377 18 1 0.000636502 0.002637835 -0.000746614 19 1 0.001749768 0.000243788 0.002180507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979264 RMS 0.001618780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157048 RMS 0.000938306 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04152 0.00374 0.00529 0.01138 0.01216 Eigenvalues --- 0.01365 0.01457 0.01871 0.02290 0.02384 Eigenvalues --- 0.02569 0.02705 0.02763 0.02960 0.03346 Eigenvalues --- 0.03558 0.03754 0.03855 0.04905 0.05479 Eigenvalues --- 0.05640 0.05983 0.06170 0.07182 0.08850 Eigenvalues --- 0.10909 0.11009 0.11176 0.11469 0.11818 Eigenvalues --- 0.15083 0.15442 0.16236 0.23166 0.25581 Eigenvalues --- 0.25699 0.26181 0.26496 0.27004 0.27094 Eigenvalues --- 0.27792 0.28134 0.37176 0.39297 0.46234 Eigenvalues --- 0.49372 0.51385 0.52247 0.53397 0.53957 Eigenvalues --- 0.68197 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.65541 0.41228 0.27494 0.27488 -0.18548 D14 A31 A28 D53 D10 1 -0.18477 -0.15801 -0.13702 -0.12839 -0.12311 RFO step: Lambda0=1.913467192D-05 Lambda=-6.15775634D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.10711568 RMS(Int)= 0.00540918 Iteration 2 RMS(Cart)= 0.00680574 RMS(Int)= 0.00124064 Iteration 3 RMS(Cart)= 0.00001448 RMS(Int)= 0.00124060 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75214 -0.00298 0.00000 -0.01309 -0.01339 2.73875 R2 2.74956 -0.00044 0.00000 0.00795 0.00795 2.75751 R3 2.61673 0.00142 0.00000 -0.00204 -0.00100 2.61574 R4 2.76721 -0.00114 0.00000 0.00231 0.00205 2.76925 R5 2.58574 0.00105 0.00000 0.00569 0.00462 2.59036 R6 2.56251 -0.00220 0.00000 -0.01202 -0.01204 2.55047 R7 2.06038 -0.00016 0.00000 -0.00053 -0.00053 2.05986 R8 2.73338 -0.00106 0.00000 0.00868 0.00894 2.74232 R9 2.05858 -0.00008 0.00000 0.00055 0.00055 2.05912 R10 2.56634 -0.00246 0.00000 -0.01290 -0.01262 2.55372 R11 2.05854 -0.00010 0.00000 0.00028 0.00028 2.05881 R12 2.06093 -0.00014 0.00000 -0.00065 -0.00065 2.06028 R13 2.06043 0.00011 0.00000 -0.00638 -0.00638 2.05404 R14 4.15252 -0.00044 0.00000 0.08905 0.08814 4.24066 R15 2.05900 0.00030 0.00000 -0.00169 -0.00169 2.05731 R16 2.03916 0.00048 0.00000 0.00565 0.00565 2.04481 R17 4.82707 -0.00316 0.00000 -0.21105 -0.21017 4.61689 R18 2.05616 -0.00054 0.00000 -0.00169 -0.00169 2.05447 R19 2.69174 -0.00020 0.00000 0.00022 0.00022 2.69195 R20 2.70657 -0.00006 0.00000 -0.00088 -0.00088 2.70569 A1 2.06279 -0.00001 0.00000 0.00190 0.00126 2.06405 A2 2.11761 0.00010 0.00000 -0.01874 -0.01976 2.09785 A3 2.09444 -0.00018 0.00000 0.01298 0.01418 2.10862 A4 2.04862 0.00007 0.00000 0.00455 0.00559 2.05421 A5 2.14627 -0.00023 0.00000 -0.02386 -0.02664 2.11963 A6 2.08102 0.00011 0.00000 0.01793 0.01949 2.10051 A7 2.12720 0.00003 0.00000 -0.00557 -0.00613 2.12107 A8 2.04204 -0.00011 0.00000 -0.00133 -0.00106 2.04098 A9 2.11375 0.00008 0.00000 0.00690 0.00719 2.12094 A10 2.10081 0.00002 0.00000 0.00292 0.00282 2.10363 A11 2.12304 0.00004 0.00000 0.00292 0.00297 2.12601 A12 2.05931 -0.00006 0.00000 -0.00582 -0.00578 2.05354 A13 2.10020 -0.00009 0.00000 0.00215 0.00238 2.10257 A14 2.06038 0.00001 0.00000 -0.00570 -0.00582 2.05456 A15 2.12261 0.00008 0.00000 0.00355 0.00343 2.12604 A16 2.12399 -0.00002 0.00000 -0.00514 -0.00522 2.11877 A17 2.04558 -0.00001 0.00000 -0.00223 -0.00223 2.04335 A18 2.11300 0.00003 0.00000 0.00781 0.00780 2.12080 A19 2.06538 0.00015 0.00000 0.02394 0.02380 2.08918 A20 1.73384 -0.00115 0.00000 -0.08355 -0.08393 1.64992 A21 2.15067 0.00032 0.00000 0.01020 0.00746 2.15813 A22 1.87185 0.00099 0.00000 0.04085 0.04369 1.91554 A23 1.95339 -0.00017 0.00000 0.00187 0.00171 1.95510 A24 1.55633 -0.00030 0.00000 -0.02394 -0.02565 1.53068 A25 2.24506 -0.00071 0.00000 -0.01068 -0.01413 2.23094 A26 1.59571 -0.00034 0.00000 -0.01334 -0.01731 1.57840 A27 2.07317 0.00057 0.00000 0.01769 0.01793 2.09110 A28 1.24633 0.00121 0.00000 0.11234 0.11608 1.36241 A29 1.94460 -0.00001 0.00000 -0.01976 -0.01823 1.92637 A30 2.10263 -0.00057 0.00000 -0.05190 -0.05088 2.05176 A31 1.31712 0.00012 0.00000 -0.00239 -0.00645 1.31066 A32 1.98994 0.00037 0.00000 0.01030 0.01124 2.00117 A33 1.79108 0.00012 0.00000 0.02052 0.02105 1.81213 A34 2.23178 -0.00078 0.00000 -0.05236 -0.05098 2.18080 A35 1.69130 0.00041 0.00000 0.04395 0.04411 1.73541 A36 2.21496 -0.00005 0.00000 -0.00838 -0.00933 2.20563 D1 0.04863 -0.00014 0.00000 -0.00302 -0.00212 0.04651 D2 -2.96243 0.00033 0.00000 0.00784 0.00937 -2.95306 D3 3.05183 -0.00086 0.00000 -0.03386 -0.03262 3.01921 D4 0.04076 -0.00039 0.00000 -0.02300 -0.02113 0.01964 D5 -0.08147 0.00009 0.00000 0.01119 0.01033 -0.07115 D6 3.09782 -0.00017 0.00000 -0.00223 -0.00262 3.09520 D7 -3.08657 0.00077 0.00000 0.04419 0.04381 -3.04275 D8 0.09272 0.00051 0.00000 0.03078 0.03087 0.12360 D9 -2.77252 -0.00090 0.00000 -0.04615 -0.04479 -2.81731 D10 -0.75707 -0.00042 0.00000 -0.04234 -0.03883 -0.79590 D11 0.90407 -0.00148 0.00000 -0.12537 -0.12472 0.77935 D12 0.22820 -0.00162 0.00000 -0.07846 -0.07718 0.15102 D13 2.24365 -0.00113 0.00000 -0.07465 -0.07122 2.17243 D14 -2.37840 -0.00220 0.00000 -0.15768 -0.15711 -2.53551 D15 0.01044 0.00011 0.00000 -0.00637 -0.00672 0.00372 D16 3.13109 0.00000 0.00000 -0.00680 -0.00671 3.12437 D17 3.02657 -0.00037 0.00000 -0.02003 -0.02166 3.00491 D18 -0.13597 -0.00048 0.00000 -0.02045 -0.02165 -0.15762 D19 -0.59456 -0.00027 0.00000 -0.02743 -0.02682 -0.62139 D20 0.57742 0.00125 0.00000 0.11240 0.11309 0.69051 D21 2.78235 0.00056 0.00000 0.04738 0.04650 2.82885 D22 2.67987 0.00021 0.00000 -0.01535 -0.01392 2.66595 D23 -2.43133 0.00173 0.00000 0.12449 0.12600 -2.30533 D24 -0.22640 0.00104 0.00000 0.05946 0.05941 -0.16699 D25 -0.04073 -0.00004 0.00000 0.00817 0.00788 -0.03285 D26 3.10834 -0.00008 0.00000 0.00591 0.00605 3.11440 D27 3.12266 0.00008 0.00000 0.00872 0.00798 3.13064 D28 -0.01145 0.00005 0.00000 0.00647 0.00615 -0.00530 D29 0.00912 -0.00003 0.00000 -0.00017 0.00020 0.00932 D30 -3.13211 0.00009 0.00000 0.00498 0.00529 -3.12682 D31 -3.13969 0.00001 0.00000 0.00205 0.00199 -3.13770 D32 0.00227 0.00013 0.00000 0.00719 0.00707 0.00934 D33 0.05311 -0.00001 0.00000 -0.00975 -0.00949 0.04362 D34 -3.12763 0.00026 0.00000 0.00396 0.00380 -3.12383 D35 -3.08887 -0.00014 0.00000 -0.01508 -0.01478 -3.10365 D36 0.01358 0.00013 0.00000 -0.00138 -0.00150 0.01209 D37 0.73977 0.00078 0.00000 0.08795 0.08928 0.82905 D38 -1.44825 0.00159 0.00000 0.14616 0.14778 -1.30047 D39 2.37983 0.00121 0.00000 0.12875 0.12936 2.50919 D40 2.89866 0.00079 0.00000 0.09102 0.09144 2.99010 D41 0.71064 0.00160 0.00000 0.14922 0.14994 0.86058 D42 -1.74446 0.00122 0.00000 0.13181 0.13152 -1.61294 D43 -1.41694 0.00062 0.00000 0.08975 0.08906 -1.32788 D44 2.67822 0.00143 0.00000 0.14795 0.14755 2.82578 D45 0.22312 0.00105 0.00000 0.13054 0.12914 0.35226 D46 -0.71101 -0.00124 0.00000 -0.10630 -0.10621 -0.81722 D47 1.19712 -0.00068 0.00000 -0.09490 -0.09587 1.10125 D48 -2.47907 -0.00127 0.00000 -0.11682 -0.11694 -2.59600 D49 1.56805 -0.00217 0.00000 -0.14094 -0.13909 1.42896 D50 -2.80700 -0.00161 0.00000 -0.12954 -0.12875 -2.93575 D51 -0.20000 -0.00221 0.00000 -0.15147 -0.14982 -0.34982 D52 -2.89260 -0.00144 0.00000 -0.09549 -0.09555 -2.98814 D53 -0.98446 -0.00088 0.00000 -0.08409 -0.08521 -1.06967 D54 1.62254 -0.00147 0.00000 -0.10601 -0.10628 1.51626 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.606477 0.001800 NO RMS Displacement 0.108921 0.001200 NO Predicted change in Energy=-4.380152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747039 -0.677222 0.417843 2 6 0 -0.787916 0.770445 0.362883 3 6 0 -2.029474 1.399893 -0.095158 4 6 0 -3.103857 0.664715 -0.451212 5 6 0 -3.045345 -0.785097 -0.428457 6 6 0 -1.917082 -1.419341 -0.039927 7 6 0 0.440023 -1.329920 0.702177 8 6 0 0.337846 1.525836 0.565442 9 1 0 -2.052287 2.489486 -0.115942 10 1 0 -4.037458 1.128349 -0.768622 11 1 0 -3.934561 -1.333052 -0.738298 12 1 0 -1.848931 -2.507431 -0.031985 13 1 0 0.549629 -2.381889 0.451549 14 1 0 1.156508 1.327740 1.244723 15 16 0 1.668576 -0.083633 -0.702539 16 8 0 1.484910 -0.387394 -2.082124 17 8 0 2.921263 0.061819 -0.024567 18 1 0 1.120073 -1.026542 1.496354 19 1 0 0.358626 2.562936 0.239950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449287 0.000000 3 C 2.494437 1.465425 0.000000 4 C 2.847919 2.457135 1.349652 0.000000 5 C 2.451545 2.853404 2.432543 1.451171 0.000000 6 C 1.459211 2.496485 2.822015 2.433286 1.351369 7 C 1.384188 2.456520 3.766436 4.227051 3.704451 8 C 2.460126 1.370761 2.460988 3.690588 4.215950 9 H 3.466502 2.187008 1.090029 2.132603 3.436091 10 H 3.936324 3.459468 2.135249 1.089641 2.182035 11 H 3.453560 3.941912 3.392930 2.182558 1.089477 12 H 2.183158 3.467874 3.912004 3.437019 2.134252 13 H 2.142049 3.425508 4.610048 4.841976 4.030880 14 H 2.885670 2.206582 3.457017 4.633196 4.991911 15 S 2.728150 2.810504 4.030551 4.837283 4.773702 16 O 3.363842 3.533326 4.415125 4.982328 4.839008 17 O 3.768069 3.796088 5.128862 6.070221 6.039935 18 H 2.184335 2.855582 4.282540 4.949238 4.594987 19 H 3.428230 2.131360 2.677310 4.008707 4.821111 6 7 8 9 10 6 C 0.000000 7 C 2.472784 0.000000 8 C 3.758356 2.860852 0.000000 9 H 3.911903 4.633442 2.665641 0.000000 10 H 3.393776 5.315466 4.591406 2.493910 0.000000 11 H 2.136677 4.605645 5.303437 4.306051 2.463738 12 H 1.090251 2.676722 4.626679 5.001758 4.307109 13 H 2.693085 1.086954 3.915117 5.551784 5.903555 14 H 4.317839 2.805505 1.082067 3.673884 5.574100 15 S 3.883313 2.244059 2.443155 4.561782 5.833703 16 O 4.099882 3.119692 3.462053 4.965286 5.875314 17 O 5.060005 2.936263 3.027457 5.535171 7.079188 18 H 3.426188 1.088680 2.827209 5.002581 6.031070 19 H 4.595183 3.921047 1.087177 2.438145 4.732949 11 12 13 14 15 11 H 0.000000 12 H 2.495575 0.000000 13 H 4.756443 2.450032 0.000000 14 H 6.077102 5.036982 3.841715 0.000000 15 S 5.740860 4.324038 2.804629 2.458865 0.000000 16 O 5.663109 4.451082 3.357419 3.757318 1.424520 17 O 7.032596 5.418104 3.438465 2.515554 1.431791 18 H 5.535065 3.652922 1.803882 2.367972 2.454601 19 H 5.879383 5.536776 4.953035 1.780981 3.099771 16 17 18 19 16 O 0.000000 17 O 2.549204 0.000000 18 H 3.653371 2.596539 0.000000 19 H 3.919820 3.590636 3.878493 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640163 -0.581612 -0.679262 2 6 0 0.710336 0.846894 -0.445003 3 6 0 1.931702 1.377645 0.166585 4 6 0 2.962050 0.571878 0.499273 5 6 0 2.872035 -0.862092 0.295497 6 6 0 1.758798 -1.409502 -0.240453 7 6 0 -0.539278 -1.158069 -1.118114 8 6 0 -0.381309 1.655806 -0.626555 9 1 0 1.977993 2.455544 0.322000 10 1 0 3.882096 0.964629 0.931221 11 1 0 3.725155 -1.470767 0.593257 12 1 0 1.666441 -2.486051 -0.385922 13 1 0 -0.689863 -2.228665 -1.005791 14 1 0 -1.155847 1.566585 -1.376887 15 16 0 -1.832279 -0.052669 0.345458 16 8 0 -1.750537 -0.526104 1.686515 17 8 0 -3.031929 0.212312 -0.389832 18 1 0 -1.156210 -0.740172 -1.911828 19 1 0 -0.400566 2.646239 -0.178642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0281415 0.6856723 0.6302870 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 336.6529291968 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= 0.999576 0.024630 -0.010805 -0.011148 Ang= 3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.614625185131E-02 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003446623 -0.003364977 0.000554819 2 6 -0.007173924 0.001174391 0.001553652 3 6 0.007765958 0.001495389 0.001376398 4 6 -0.004390349 -0.005769471 -0.001453807 5 6 -0.004118397 0.004938975 -0.001795906 6 6 0.006522310 -0.000746326 0.002014516 7 6 0.001363124 0.001112263 -0.004129234 8 6 0.004841711 0.001476926 -0.005718302 9 1 0.000096158 -0.000030507 0.000079752 10 1 -0.000045479 -0.000038602 0.000027069 11 1 -0.000002472 0.000017010 -0.000065584 12 1 -0.000042869 0.000024930 0.000187248 13 1 0.000333227 -0.000468626 0.001649461 14 1 -0.001587761 -0.002528619 0.001871803 15 16 0.002564354 0.001310565 0.004710939 16 8 -0.003123276 0.000860853 -0.000039775 17 8 0.000230431 -0.000160119 -0.001289890 18 1 -0.000382195 0.000824531 0.000020870 19 1 0.000596073 -0.000128586 0.000445972 ------------------------------------------------------------------- Cartesian Forces: Max 0.007765958 RMS 0.002739398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005594547 RMS 0.001145405 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04150 0.00380 0.00520 0.01135 0.01216 Eigenvalues --- 0.01354 0.01468 0.01865 0.02288 0.02376 Eigenvalues --- 0.02576 0.02706 0.02761 0.02961 0.03374 Eigenvalues --- 0.03568 0.03751 0.03839 0.04932 0.05532 Eigenvalues --- 0.05657 0.05949 0.06155 0.07172 0.08949 Eigenvalues --- 0.10816 0.10917 0.11190 0.11518 0.11707 Eigenvalues --- 0.15066 0.15438 0.16156 0.23285 0.25578 Eigenvalues --- 0.25700 0.26173 0.26500 0.26994 0.27073 Eigenvalues --- 0.27792 0.28134 0.36805 0.39302 0.46079 Eigenvalues --- 0.49372 0.51386 0.52179 0.53390 0.53958 Eigenvalues --- 0.68151 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.68677 0.39324 0.27998 0.27686 -0.16908 D14 A31 A28 D10 D13 1 -0.16271 -0.15828 -0.15645 -0.12286 -0.11649 RFO step: Lambda0=3.658113402D-04 Lambda=-3.74592377D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09277139 RMS(Int)= 0.00478395 Iteration 2 RMS(Cart)= 0.00514357 RMS(Int)= 0.00088381 Iteration 3 RMS(Cart)= 0.00001268 RMS(Int)= 0.00088372 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73875 0.00091 0.00000 0.02874 0.02852 2.76727 R2 2.75751 -0.00278 0.00000 -0.02451 -0.02450 2.73301 R3 2.61574 0.00052 0.00000 -0.01101 -0.01027 2.60547 R4 2.76925 -0.00343 0.00000 -0.03163 -0.03182 2.73743 R5 2.59036 0.00319 0.00000 0.01188 0.01109 2.60146 R6 2.55047 0.00559 0.00000 0.03245 0.03244 2.58291 R7 2.05986 -0.00003 0.00000 -0.00119 -0.00119 2.05866 R8 2.74232 -0.00290 0.00000 -0.02514 -0.02496 2.71736 R9 2.05912 0.00001 0.00000 -0.00077 -0.00077 2.05835 R10 2.55372 0.00484 0.00000 0.02972 0.02992 2.58363 R11 2.05881 0.00001 0.00000 -0.00047 -0.00047 2.05835 R12 2.06028 -0.00003 0.00000 -0.00104 -0.00104 2.05924 R13 2.05404 0.00011 0.00000 -0.00736 -0.00736 2.04669 R14 4.24066 -0.00091 0.00000 0.15959 0.15890 4.39955 R15 2.05731 0.00001 0.00000 -0.00314 -0.00314 2.05417 R16 2.04481 0.00044 0.00000 0.00754 0.00754 2.05235 R17 4.61689 -0.00291 0.00000 -0.07375 -0.07303 4.54386 R18 2.05447 -0.00024 0.00000 -0.00683 -0.00683 2.04764 R19 2.69195 0.00026 0.00000 0.00014 0.00014 2.69210 R20 2.70569 -0.00043 0.00000 -0.00560 -0.00560 2.70010 A1 2.06405 0.00037 0.00000 -0.00259 -0.00308 2.06097 A2 2.09785 -0.00035 0.00000 -0.01611 -0.01697 2.08089 A3 2.10862 -0.00012 0.00000 0.01346 0.01432 2.12295 A4 2.05421 0.00064 0.00000 0.00549 0.00616 2.06037 A5 2.11963 -0.00113 0.00000 -0.02557 -0.02764 2.09199 A6 2.10051 0.00039 0.00000 0.01587 0.01672 2.11724 A7 2.12107 -0.00014 0.00000 -0.00256 -0.00299 2.11808 A8 2.04098 -0.00005 0.00000 0.01182 0.01203 2.05301 A9 2.12094 0.00019 0.00000 -0.00928 -0.00905 2.11189 A10 2.10363 -0.00046 0.00000 -0.00003 -0.00011 2.10351 A11 2.12601 0.00028 0.00000 -0.01057 -0.01052 2.11548 A12 2.05354 0.00018 0.00000 0.01059 0.01063 2.06416 A13 2.10257 -0.00043 0.00000 0.00087 0.00100 2.10358 A14 2.05456 0.00019 0.00000 0.00980 0.00973 2.06429 A15 2.12604 0.00024 0.00000 -0.01069 -0.01076 2.11528 A16 2.11877 0.00001 0.00000 0.00006 -0.00002 2.11874 A17 2.04335 -0.00004 0.00000 0.00991 0.00994 2.05328 A18 2.12080 0.00003 0.00000 -0.00975 -0.00974 2.11106 A19 2.08918 -0.00060 0.00000 0.02442 0.02405 2.11322 A20 1.64992 0.00093 0.00000 -0.03466 -0.03412 1.61580 A21 2.15813 0.00024 0.00000 0.00283 0.00071 2.15884 A22 1.91554 0.00079 0.00000 0.02011 0.02094 1.93648 A23 1.95510 0.00004 0.00000 -0.00027 -0.00029 1.95481 A24 1.53068 -0.00097 0.00000 -0.04916 -0.05007 1.48061 A25 2.23094 -0.00136 0.00000 -0.05635 -0.05797 2.17297 A26 1.57840 0.00091 0.00000 0.00626 0.00522 1.58362 A27 2.09110 0.00022 0.00000 0.02592 0.02674 2.11784 A28 1.36241 -0.00031 0.00000 0.04353 0.04716 1.40957 A29 1.92637 0.00093 0.00000 0.02464 0.02543 1.95180 A30 2.05176 -0.00047 0.00000 -0.05462 -0.05473 1.99703 A31 1.31066 0.00055 0.00000 -0.03038 -0.03275 1.27792 A32 2.00117 -0.00057 0.00000 -0.01416 -0.01827 1.98290 A33 1.81213 0.00045 0.00000 0.03715 0.03828 1.85042 A34 2.18080 -0.00176 0.00000 -0.09648 -0.09668 2.08412 A35 1.73541 0.00076 0.00000 0.08156 0.08203 1.81744 A36 2.20563 0.00067 0.00000 0.01444 0.01524 2.22087 D1 0.04651 -0.00026 0.00000 -0.02411 -0.02360 0.02292 D2 -2.95306 0.00042 0.00000 0.00816 0.00842 -2.94464 D3 3.01921 -0.00094 0.00000 -0.05742 -0.05609 2.96312 D4 0.01964 -0.00026 0.00000 -0.02515 -0.02407 -0.00443 D5 -0.07115 0.00011 0.00000 0.02399 0.02342 -0.04773 D6 3.09520 -0.00004 0.00000 0.01400 0.01371 3.10891 D7 -3.04275 0.00081 0.00000 0.06050 0.05994 -2.98282 D8 0.12360 0.00066 0.00000 0.05052 0.05022 0.17382 D9 -2.81731 -0.00030 0.00000 -0.02146 -0.02119 -2.83850 D10 -0.79590 0.00106 0.00000 -0.01158 -0.01054 -0.80644 D11 0.77935 0.00054 0.00000 -0.09363 -0.09340 0.68595 D12 0.15102 -0.00095 0.00000 -0.05729 -0.05672 0.09430 D13 2.17243 0.00041 0.00000 -0.04742 -0.04607 2.12636 D14 -2.53551 -0.00011 0.00000 -0.12947 -0.12893 -2.66444 D15 0.00372 0.00033 0.00000 0.01279 0.01250 0.01622 D16 3.12437 0.00028 0.00000 0.01204 0.01208 3.13646 D17 3.00491 -0.00048 0.00000 -0.02263 -0.02379 2.98113 D18 -0.15762 -0.00052 0.00000 -0.02337 -0.02421 -0.18182 D19 -0.62139 -0.00093 0.00000 0.01469 0.01599 -0.60540 D20 0.69051 -0.00033 0.00000 0.08662 0.08780 0.77832 D21 2.82885 -0.00019 0.00000 0.03443 0.03457 2.86343 D22 2.66595 -0.00024 0.00000 0.04875 0.05008 2.71603 D23 -2.30533 0.00036 0.00000 0.12069 0.12189 -2.18344 D24 -0.16699 0.00050 0.00000 0.06850 0.06866 -0.09833 D25 -0.03285 -0.00016 0.00000 0.00067 0.00051 -0.03234 D26 3.11440 -0.00009 0.00000 0.00246 0.00254 3.11694 D27 3.13064 -0.00011 0.00000 0.00119 0.00069 3.13133 D28 -0.00530 -0.00004 0.00000 0.00298 0.00272 -0.00258 D29 0.00932 -0.00001 0.00000 -0.00183 -0.00163 0.00769 D30 -3.12682 0.00009 0.00000 0.00221 0.00231 -3.12451 D31 -3.13770 -0.00008 0.00000 -0.00361 -0.00366 -3.14136 D32 0.00934 0.00002 0.00000 0.00042 0.00028 0.00963 D33 0.04362 0.00003 0.00000 -0.01050 -0.01047 0.03315 D34 -3.12383 0.00019 0.00000 0.00021 -0.00015 -3.12398 D35 -3.10365 -0.00008 0.00000 -0.01464 -0.01446 -3.11811 D36 0.01209 0.00008 0.00000 -0.00393 -0.00414 0.00795 D37 0.82905 0.00002 0.00000 0.05317 0.05391 0.88296 D38 -1.30047 0.00174 0.00000 0.17037 0.17040 -1.13007 D39 2.50919 0.00083 0.00000 0.12385 0.12425 2.63345 D40 2.99010 0.00006 0.00000 0.07031 0.07085 3.06096 D41 0.86058 0.00178 0.00000 0.18751 0.18734 1.04792 D42 -1.61294 0.00088 0.00000 0.14099 0.14120 -1.47175 D43 -1.32788 -0.00016 0.00000 0.05385 0.05350 -1.27438 D44 2.82578 0.00155 0.00000 0.17105 0.16999 2.99577 D45 0.35226 0.00065 0.00000 0.12453 0.12384 0.47610 D46 -0.81722 0.00027 0.00000 -0.06257 -0.06301 -0.88023 D47 1.10125 -0.00002 0.00000 -0.09663 -0.09522 1.00603 D48 -2.59600 -0.00009 0.00000 -0.07846 -0.07821 -2.67421 D49 1.42896 -0.00132 0.00000 -0.12947 -0.12965 1.29931 D50 -2.93575 -0.00161 0.00000 -0.16354 -0.16186 -3.09761 D51 -0.34982 -0.00168 0.00000 -0.14537 -0.14485 -0.49468 D52 -2.98814 -0.00040 0.00000 -0.07730 -0.07812 -3.06626 D53 -1.06967 -0.00069 0.00000 -0.11136 -0.11032 -1.18000 D54 1.51626 -0.00075 0.00000 -0.09319 -0.09331 1.42294 Item Value Threshold Converged? Maximum Force 0.005595 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.493424 0.001800 NO RMS Displacement 0.093262 0.001200 NO Predicted change in Energy=-2.437542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761805 -0.697196 0.480955 2 6 0 -0.795330 0.764732 0.403224 3 6 0 -1.990477 1.391687 -0.123045 4 6 0 -3.067355 0.649269 -0.519707 5 6 0 -3.025840 -0.786892 -0.460889 6 6 0 -1.911924 -1.431088 0.001105 7 6 0 0.428379 -1.328651 0.773684 8 6 0 0.353435 1.489565 0.626991 9 1 0 -2.009932 2.479754 -0.173225 10 1 0 -3.973375 1.124262 -0.893792 11 1 0 -3.898559 -1.342680 -0.801305 12 1 0 -1.866751 -2.519374 0.033408 13 1 0 0.566191 -2.383613 0.571000 14 1 0 1.127093 1.212568 1.337093 15 16 0 1.614916 -0.026526 -0.748436 16 8 0 1.223801 -0.232918 -2.102654 17 8 0 2.945977 0.063632 -0.236869 18 1 0 1.145382 -0.956652 1.501100 19 1 0 0.429681 2.529818 0.333451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464377 0.000000 3 C 2.497575 1.448588 0.000000 4 C 2.851289 2.455042 1.366818 0.000000 5 C 2.453767 2.851212 2.435636 1.437964 0.000000 6 C 1.446246 2.496019 2.826596 2.436011 1.367200 7 C 1.378755 2.452949 3.749030 4.219619 3.708006 8 C 2.459067 1.376631 2.462937 3.704432 4.217255 9 H 3.475454 2.179186 1.089398 2.142164 3.433044 10 H 3.939774 3.451302 2.144167 1.089234 2.176635 11 H 3.449647 3.939811 3.402583 2.176708 1.089229 12 H 2.177506 3.474199 3.916143 3.433319 2.142268 13 H 2.148414 3.434234 4.612064 4.857023 4.064111 14 H 2.819239 2.183661 3.447221 4.621515 4.947468 15 S 2.758624 2.785982 3.924449 4.736314 4.711418 16 O 3.291386 3.369217 4.109718 4.658111 4.589307 17 O 3.852503 3.859876 5.113244 6.048399 6.036239 18 H 2.178389 2.816888 4.241008 4.940627 4.612734 19 H 3.443112 2.149662 2.713098 4.061232 4.855118 6 7 8 9 10 6 C 0.000000 7 C 2.466656 0.000000 8 C 3.748840 2.823026 0.000000 9 H 3.915952 4.620167 2.684460 0.000000 10 H 3.402975 5.307796 4.600817 2.492325 0.000000 11 H 2.144387 4.604691 5.304818 4.309570 2.469809 12 H 1.089701 2.689507 4.620947 5.005444 4.309716 13 H 2.715352 1.083060 3.879421 5.553613 5.921019 14 H 4.243749 2.695074 1.086057 3.705098 5.567713 15 S 3.869523 2.328143 2.404509 4.444303 5.707402 16 O 3.961589 3.179095 3.342970 4.640939 5.505809 17 O 5.088225 3.049257 3.082339 5.513867 7.030926 18 H 3.438343 1.087019 2.715736 4.956638 6.022241 19 H 4.613280 3.883502 1.083562 2.492176 4.782115 11 12 13 14 15 11 H 0.000000 12 H 2.491907 0.000000 13 H 4.785473 2.495324 0.000000 14 H 6.029860 4.958839 3.719412 0.000000 15 S 5.668639 4.352881 2.897688 2.474420 0.000000 16 O 5.400339 4.397971 3.493761 3.732377 1.424596 17 O 7.010277 5.468758 3.507855 2.665661 1.428829 18 H 5.558006 3.697183 1.799102 2.175487 2.479114 19 H 5.917565 5.554994 4.921064 1.796894 3.018303 16 17 18 19 16 O 0.000000 17 O 2.556361 0.000000 18 H 3.676544 2.702528 0.000000 19 H 3.768016 3.569185 3.745811 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654817 -0.654259 -0.708605 2 6 0 0.681865 0.803380 -0.570923 3 6 0 1.835778 1.406330 0.064171 4 6 0 2.881791 0.646367 0.507457 5 6 0 2.845401 -0.786253 0.389069 6 6 0 1.767902 -1.409156 -0.176816 7 6 0 -0.510919 -1.270937 -1.110767 8 6 0 -0.448259 1.539111 -0.847752 9 1 0 1.850979 2.491521 0.158602 10 1 0 3.758339 1.104145 0.964112 11 1 0 3.691720 -1.357045 0.769019 12 1 0 1.725765 -2.495211 -0.255285 13 1 0 -0.662351 -2.332760 -0.960373 14 1 0 -1.168760 1.292137 -1.621962 15 16 0 -1.804441 -0.027203 0.372532 16 8 0 -1.511495 -0.287792 1.742113 17 8 0 -3.095368 0.086129 -0.229312 18 1 0 -1.174025 -0.868869 -1.872502 19 1 0 -0.545967 2.567137 -0.519541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9930890 0.6980733 0.6519768 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3672618697 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= 0.998801 0.047343 -0.008360 -0.009219 Ang= 5.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475390685307E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-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 0.005094754 0.005421806 -0.000301034 2 6 0.005084583 -0.002719107 0.002631095 3 6 -0.012200125 -0.004271036 -0.004190314 4 6 0.008361636 0.009681195 0.002907779 5 6 0.008913587 -0.008811655 0.003571310 6 6 -0.012636949 0.002563769 -0.004725545 7 6 0.000129474 0.001136760 -0.001368993 8 6 -0.000842269 -0.002889484 -0.002307197 9 1 0.000025699 -0.000010192 -0.000028816 10 1 0.000066220 0.000015040 0.000000317 11 1 0.000018387 -0.000027281 0.000095963 12 1 -0.000109737 0.000028696 0.000253896 13 1 -0.000266991 -0.000817972 0.000640003 14 1 -0.000835345 0.000427208 0.000409768 15 16 0.002260203 -0.000334114 0.001864947 16 8 -0.001792232 0.000872088 0.000653054 17 8 -0.000961338 0.000005789 -0.000176680 18 1 -0.000146598 -0.000078834 0.000064574 19 1 -0.000162959 -0.000192676 0.000005872 ------------------------------------------------------------------- Cartesian Forces: Max 0.012636949 RMS 0.003849827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010577412 RMS 0.001691346 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04121 0.00190 0.00523 0.01135 0.01217 Eigenvalues --- 0.01352 0.01488 0.01857 0.02282 0.02365 Eigenvalues --- 0.02569 0.02704 0.02764 0.02961 0.03372 Eigenvalues --- 0.03569 0.03740 0.03764 0.04937 0.05558 Eigenvalues --- 0.05650 0.05914 0.06113 0.07145 0.09255 Eigenvalues --- 0.10546 0.10914 0.11206 0.11448 0.11753 Eigenvalues --- 0.15030 0.15431 0.16024 0.23799 0.25577 Eigenvalues --- 0.25701 0.26167 0.26524 0.26986 0.27058 Eigenvalues --- 0.27796 0.28134 0.36560 0.39341 0.46108 Eigenvalues --- 0.49372 0.51387 0.52113 0.53377 0.53955 Eigenvalues --- 0.68194 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.69266 0.38842 0.27735 0.27318 -0.16854 A28 D14 A31 D10 D13 1 -0.16649 -0.16079 -0.15464 -0.12550 -0.11775 RFO step: Lambda0=1.419945184D-05 Lambda=-2.76759903D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08111456 RMS(Int)= 0.00439459 Iteration 2 RMS(Cart)= 0.00454894 RMS(Int)= 0.00068478 Iteration 3 RMS(Cart)= 0.00001310 RMS(Int)= 0.00068468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76727 -0.00315 0.00000 -0.03796 -0.03827 2.72900 R2 2.73301 0.00445 0.00000 0.04613 0.04603 2.77904 R3 2.60547 -0.00047 0.00000 -0.00840 -0.00801 2.59746 R4 2.73743 0.00394 0.00000 0.03968 0.03956 2.77699 R5 2.60146 -0.00245 0.00000 -0.01013 -0.01061 2.59085 R6 2.58291 -0.01058 0.00000 -0.05671 -0.05661 2.52630 R7 2.05866 -0.00001 0.00000 0.00132 0.00132 2.05998 R8 2.71736 0.00424 0.00000 0.04456 0.04479 2.76215 R9 2.05835 -0.00005 0.00000 0.00137 0.00137 2.05973 R10 2.58363 -0.01055 0.00000 -0.05751 -0.05738 2.52626 R11 2.05835 -0.00003 0.00000 0.00154 0.00154 2.05989 R12 2.05924 -0.00003 0.00000 0.00091 0.00091 2.06015 R13 2.04669 0.00064 0.00000 -0.00086 -0.00086 2.04583 R14 4.39955 -0.00112 0.00000 0.08302 0.08271 4.48226 R15 2.05417 -0.00008 0.00000 -0.00119 -0.00119 2.05298 R16 2.05235 -0.00044 0.00000 0.00223 0.00223 2.05458 R17 4.54386 -0.00153 0.00000 -0.07356 -0.07315 4.47071 R18 2.04764 -0.00020 0.00000 -0.00228 -0.00228 2.04536 R19 2.69210 -0.00026 0.00000 -0.00125 -0.00125 2.69085 R20 2.70010 -0.00096 0.00000 -0.00797 -0.00797 2.69213 A1 2.06097 -0.00081 0.00000 -0.00228 -0.00262 2.05835 A2 2.08089 0.00087 0.00000 0.00617 0.00552 2.08640 A3 2.12295 0.00002 0.00000 -0.00168 -0.00071 2.12223 A4 2.06037 -0.00086 0.00000 0.00176 0.00206 2.06244 A5 2.09199 0.00027 0.00000 -0.01610 -0.01756 2.07443 A6 2.11724 0.00060 0.00000 0.01122 0.01218 2.12942 A7 2.11808 0.00020 0.00000 -0.00235 -0.00269 2.11539 A8 2.05301 -0.00011 0.00000 -0.01882 -0.01865 2.03436 A9 2.11189 -0.00009 0.00000 0.02122 0.02139 2.13328 A10 2.10351 0.00075 0.00000 0.00277 0.00276 2.10627 A11 2.11548 -0.00042 0.00000 0.01774 0.01774 2.13322 A12 2.06416 -0.00033 0.00000 -0.02049 -0.02049 2.04368 A13 2.10358 0.00071 0.00000 0.00344 0.00347 2.10705 A14 2.06429 -0.00030 0.00000 -0.02086 -0.02088 2.04340 A15 2.11528 -0.00041 0.00000 0.01747 0.01744 2.13273 A16 2.11874 0.00002 0.00000 -0.00193 -0.00222 2.11653 A17 2.05328 -0.00001 0.00000 -0.01875 -0.01860 2.03468 A18 2.11106 -0.00002 0.00000 0.02070 0.02085 2.13190 A19 2.11322 0.00008 0.00000 0.02363 0.02409 2.13731 A20 1.61580 -0.00062 0.00000 -0.04974 -0.04970 1.56609 A21 2.15884 -0.00012 0.00000 -0.00995 -0.01141 2.14743 A22 1.93648 0.00086 0.00000 0.04441 0.04477 1.98125 A23 1.95481 -0.00008 0.00000 -0.00310 -0.00272 1.95209 A24 1.48061 0.00017 0.00000 -0.02416 -0.02474 1.45587 A25 2.17297 -0.00006 0.00000 -0.02762 -0.02865 2.14432 A26 1.58362 0.00013 0.00000 -0.01181 -0.01269 1.57093 A27 2.11784 -0.00011 0.00000 0.01790 0.01804 2.13588 A28 1.40957 0.00039 0.00000 0.06770 0.06942 1.47899 A29 1.95180 0.00001 0.00000 0.00206 0.00272 1.95452 A30 1.99703 0.00001 0.00000 -0.03775 -0.03767 1.95935 A31 1.27792 -0.00011 0.00000 -0.02018 -0.02191 1.25600 A32 1.98290 -0.00051 0.00000 -0.02699 -0.03096 1.95195 A33 1.85042 0.00030 0.00000 0.03600 0.03645 1.88687 A34 2.08412 -0.00162 0.00000 -0.11571 -0.11633 1.96779 A35 1.81744 0.00069 0.00000 0.08424 0.08441 1.90185 A36 2.22087 0.00085 0.00000 0.02748 0.02868 2.24954 D1 0.02292 -0.00024 0.00000 -0.03520 -0.03484 -0.01193 D2 -2.94464 -0.00035 0.00000 -0.01657 -0.01644 -2.96107 D3 2.96312 0.00017 0.00000 -0.02344 -0.02275 2.94037 D4 -0.00443 0.00006 0.00000 -0.00481 -0.00434 -0.00878 D5 -0.04773 0.00032 0.00000 0.03973 0.03954 -0.00818 D6 3.10891 0.00037 0.00000 0.03725 0.03726 -3.13702 D7 -2.98282 -0.00020 0.00000 0.02673 0.02644 -2.95638 D8 0.17382 -0.00015 0.00000 0.02424 0.02415 0.19797 D9 -2.83850 -0.00056 0.00000 -0.04880 -0.04880 -2.88730 D10 -0.80644 0.00009 0.00000 -0.02098 -0.02087 -0.82731 D11 0.68595 -0.00012 0.00000 -0.08303 -0.08278 0.60317 D12 0.09430 -0.00022 0.00000 -0.03663 -0.03644 0.05786 D13 2.12636 0.00042 0.00000 -0.00882 -0.00851 2.11785 D14 -2.66444 0.00021 0.00000 -0.07087 -0.07041 -2.73486 D15 0.01622 0.00000 0.00000 0.01152 0.01146 0.02768 D16 3.13646 0.00003 0.00000 0.01447 0.01455 -3.13218 D17 2.98113 0.00007 0.00000 -0.01027 -0.01071 2.97042 D18 -0.18182 0.00010 0.00000 -0.00732 -0.00761 -0.18944 D19 -0.60540 -0.00061 0.00000 -0.01573 -0.01513 -0.62053 D20 0.77832 -0.00005 0.00000 0.06180 0.06269 0.84100 D21 2.86343 0.00001 0.00000 0.01366 0.01366 2.87708 D22 2.71603 -0.00057 0.00000 0.00461 0.00520 2.72123 D23 -2.18344 -0.00001 0.00000 0.08214 0.08302 -2.10042 D24 -0.09833 0.00005 0.00000 0.03399 0.03399 -0.06434 D25 -0.03234 0.00012 0.00000 0.00937 0.00943 -0.02290 D26 3.11694 0.00002 0.00000 0.00683 0.00698 3.12391 D27 3.13133 0.00008 0.00000 0.00681 0.00667 3.13800 D28 -0.00258 -0.00002 0.00000 0.00427 0.00421 0.00163 D29 0.00769 -0.00006 0.00000 -0.00601 -0.00583 0.00187 D30 -3.12451 -0.00018 0.00000 -0.01133 -0.01116 -3.13567 D31 -3.14136 0.00004 0.00000 -0.00338 -0.00333 3.13850 D32 0.00963 -0.00008 0.00000 -0.00871 -0.00866 0.00096 D33 0.03315 -0.00015 0.00000 -0.01933 -0.01928 0.01388 D34 -3.12398 -0.00020 0.00000 -0.01711 -0.01721 -3.14119 D35 -3.11811 -0.00003 0.00000 -0.01406 -0.01388 -3.13198 D36 0.00795 -0.00008 0.00000 -0.01184 -0.01181 -0.00387 D37 0.88296 -0.00086 0.00000 0.03763 0.03834 0.92131 D38 -1.13007 0.00089 0.00000 0.16822 0.16794 -0.96213 D39 2.63345 -0.00022 0.00000 0.11392 0.11460 2.74805 D40 3.06096 -0.00081 0.00000 0.05356 0.05390 3.11485 D41 1.04792 0.00094 0.00000 0.18415 0.18350 1.23142 D42 -1.47175 -0.00017 0.00000 0.12985 0.13016 -1.34159 D43 -1.27438 -0.00079 0.00000 0.04356 0.04328 -1.23110 D44 2.99577 0.00096 0.00000 0.17415 0.17288 -3.11454 D45 0.47610 -0.00015 0.00000 0.11985 0.11954 0.59564 D46 -0.88023 0.00019 0.00000 -0.04966 -0.04997 -0.93020 D47 1.00603 -0.00024 0.00000 -0.07542 -0.07362 0.93241 D48 -2.67421 0.00007 0.00000 -0.06281 -0.06271 -2.73693 D49 1.29931 0.00006 0.00000 -0.08215 -0.08247 1.21684 D50 -3.09761 -0.00036 0.00000 -0.10791 -0.10612 3.07945 D51 -0.49468 -0.00006 0.00000 -0.09530 -0.09522 -0.58989 D52 -3.06626 0.00024 0.00000 -0.05084 -0.05184 -3.11810 D53 -1.18000 -0.00018 0.00000 -0.07660 -0.07549 -1.25549 D54 1.42294 0.00012 0.00000 -0.06400 -0.06459 1.35836 Item Value Threshold Converged? Maximum Force 0.010577 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.483631 0.001800 NO RMS Displacement 0.081797 0.001200 NO Predicted change in Energy=-1.793052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750533 -0.692862 0.507387 2 6 0 -0.783715 0.748546 0.425298 3 6 0 -1.973970 1.382950 -0.158071 4 6 0 -3.014257 0.653357 -0.573633 5 6 0 -2.985076 -0.805326 -0.484995 6 6 0 -1.918897 -1.438021 0.015098 7 6 0 0.427923 -1.326852 0.821385 8 6 0 0.366302 1.452132 0.674528 9 1 0 -1.967418 2.471512 -0.215485 10 1 0 -3.911705 1.107315 -0.993779 11 1 0 -3.862525 -1.342021 -0.845884 12 1 0 -1.872177 -2.524510 0.091661 13 1 0 0.573139 -2.389528 0.674187 14 1 0 1.096358 1.144607 1.419196 15 16 0 1.561020 0.013212 -0.774322 16 8 0 0.967875 -0.084753 -2.065126 17 8 0 2.941645 0.046059 -0.424588 18 1 0 1.160540 -0.909813 1.506651 19 1 0 0.478977 2.493693 0.402584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444125 0.000000 3 C 2.499725 1.469522 0.000000 4 C 2.846991 2.445863 1.336861 0.000000 5 C 2.447582 2.844142 2.432647 1.461665 0.000000 6 C 1.470607 2.497595 2.826818 2.433163 1.336838 7 C 1.374516 2.435616 3.751193 4.209026 3.691501 8 C 2.424099 1.371017 2.484930 3.691087 4.203849 9 H 3.466499 2.186405 1.090095 2.128340 3.441792 10 H 3.935371 3.453523 2.128192 1.089960 2.185337 11 H 3.455032 3.932613 3.386029 2.185225 1.090045 12 H 2.187658 3.465394 3.916755 3.441773 2.127597 13 H 2.158380 3.427901 4.627311 4.866787 4.063778 14 H 2.760198 2.163185 3.459984 4.594546 4.907778 15 S 2.735799 2.734517 3.840846 4.624200 4.628251 16 O 3.152863 3.156685 3.800718 4.315870 4.317622 17 O 3.879016 3.885113 5.101135 5.988639 5.987866 18 H 2.167440 2.774817 4.225306 4.919351 4.600403 19 H 3.417135 2.154169 2.750460 4.067250 4.865284 6 7 8 9 10 6 C 0.000000 7 C 2.483952 0.000000 8 C 3.742989 2.783544 0.000000 9 H 3.916628 4.608722 2.697685 0.000000 10 H 3.386422 5.296447 4.604725 2.499405 0.000000 11 H 2.127956 4.603038 5.291684 4.304865 2.454289 12 H 1.090184 2.693945 4.600456 5.006360 4.304417 13 H 2.747727 1.082606 3.847224 5.556587 5.926538 14 H 4.211083 2.629124 1.087237 3.717470 5.559185 15 S 3.852153 2.371911 2.365799 4.336521 5.585333 16 O 3.806851 3.188463 3.198376 4.309479 5.136060 17 O 5.101047 3.123481 3.133287 5.479548 6.958351 18 H 3.462176 1.086389 2.627171 4.917645 6.004051 19 H 4.621506 3.843769 1.082357 2.523361 4.811441 11 12 13 14 15 11 H 0.000000 12 H 2.497750 0.000000 13 H 4.804477 2.517365 0.000000 14 H 5.992030 4.902750 3.649507 0.000000 15 S 5.590762 4.356237 2.974433 2.511470 0.000000 16 O 5.138096 4.320883 3.601616 3.697070 1.423936 17 O 6.957082 5.481535 3.570605 2.830447 1.424612 18 H 5.563489 3.715752 1.796551 2.057281 2.493030 19 H 5.926214 5.550401 4.891675 1.798525 2.951052 16 17 18 19 16 O 0.000000 17 O 2.569872 0.000000 18 H 3.670890 2.795659 0.000000 19 H 3.602360 3.569294 3.642436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634138 -0.724210 -0.681921 2 6 0 0.637586 0.719898 -0.688074 3 6 0 1.773438 1.413569 -0.065054 4 6 0 2.794071 0.732691 0.465897 5 6 0 2.795359 -0.728973 0.466886 6 6 0 1.777408 -1.413246 -0.064792 7 6 0 -0.508792 -1.400721 -1.035950 8 6 0 -0.503695 1.382719 -1.059334 9 1 0 1.744833 2.503229 -0.076436 10 1 0 3.652283 1.230180 0.917550 11 1 0 3.654199 -1.224107 0.920134 12 1 0 1.754185 -2.503122 -0.076271 13 1 0 -0.646302 -2.455187 -0.832901 14 1 0 -1.174679 1.014974 -1.831751 15 16 0 -1.772790 0.010607 0.391084 16 8 0 -1.269833 0.004303 1.723220 17 8 0 -3.125928 -0.006879 -0.054146 18 1 0 -1.198504 -1.041836 -1.794725 19 1 0 -0.652374 2.436400 -0.861474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9863564 0.7188256 0.6757448 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 339.0071053659 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= 0.998298 0.057199 -0.009819 -0.005683 Ang= 6.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.562482181101E-02 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004470911 -0.016759333 -0.000971737 2 6 -0.006091352 0.012523324 -0.003385018 3 6 0.019084629 0.008298363 0.009013816 4 6 -0.014653121 -0.014875719 -0.005800038 5 6 -0.015331388 0.013506983 -0.007218404 6 6 0.019783056 -0.006389886 0.009493719 7 6 -0.002558717 -0.000493417 0.000712857 8 6 0.000593225 0.004051134 0.001081923 9 1 0.000133033 0.000144592 -0.000129717 10 1 -0.000166188 -0.000018833 -0.000123661 11 1 -0.000211570 0.000011503 -0.000024241 12 1 0.000219224 -0.000120829 -0.000092545 13 1 -0.001037423 0.000172114 -0.000589436 14 1 0.001274839 0.000890935 -0.000630769 15 16 0.002825888 -0.000758416 -0.000474223 16 8 0.000485988 0.000287585 -0.001046825 17 8 -0.000000941 0.000293530 0.000140214 18 1 0.000963728 -0.001071816 0.000248720 19 1 -0.000841998 0.000308186 -0.000204635 ------------------------------------------------------------------- Cartesian Forces: Max 0.019783056 RMS 0.006657165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019094392 RMS 0.003077291 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04120 -0.00452 0.00533 0.01134 0.01218 Eigenvalues --- 0.01349 0.01490 0.01853 0.02287 0.02381 Eigenvalues --- 0.02558 0.02700 0.02758 0.02960 0.03365 Eigenvalues --- 0.03558 0.03691 0.03756 0.04924 0.05581 Eigenvalues --- 0.05643 0.05880 0.06061 0.07137 0.09920 Eigenvalues --- 0.10445 0.10914 0.11251 0.11429 0.11820 Eigenvalues --- 0.15018 0.15443 0.16014 0.25552 0.25694 Eigenvalues --- 0.25717 0.26170 0.26728 0.27025 0.27203 Eigenvalues --- 0.27889 0.28135 0.36371 0.39341 0.46141 Eigenvalues --- 0.49372 0.51388 0.52093 0.53377 0.53959 Eigenvalues --- 0.68815 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.68836 0.39564 0.27497 0.27117 -0.17472 D14 A28 A31 D10 D13 1 -0.16566 -0.16538 -0.15521 -0.12960 -0.12054 RFO step: Lambda0=7.662241521D-06 Lambda=-5.91018636D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.06366182 RMS(Int)= 0.00341943 Iteration 2 RMS(Cart)= 0.00334830 RMS(Int)= 0.00062188 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00062184 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72900 0.01292 0.00000 0.06505 0.06493 2.79393 R2 2.77904 -0.00560 0.00000 -0.04827 -0.04827 2.73077 R3 2.59746 -0.00115 0.00000 -0.00741 -0.00706 2.59040 R4 2.77699 -0.00527 0.00000 -0.05253 -0.05258 2.72441 R5 2.59085 0.00274 0.00000 0.01308 0.01270 2.60354 R6 2.52630 0.01909 0.00000 0.06738 0.06739 2.59369 R7 2.05998 0.00015 0.00000 -0.00121 -0.00121 2.05877 R8 2.76215 -0.00475 0.00000 -0.04625 -0.04618 2.71596 R9 2.05973 0.00018 0.00000 -0.00158 -0.00158 2.05815 R10 2.52626 0.01906 0.00000 0.06618 0.06623 2.59249 R11 2.05989 0.00017 0.00000 -0.00153 -0.00153 2.05836 R12 2.06015 0.00012 0.00000 -0.00168 -0.00168 2.05847 R13 2.04583 -0.00023 0.00000 -0.00646 -0.00646 2.03937 R14 4.48226 0.00324 0.00000 0.13473 0.13437 4.61663 R15 2.05298 0.00040 0.00000 0.00040 0.00040 2.05337 R16 2.05458 0.00017 0.00000 0.00283 0.00283 2.05741 R17 4.47071 0.00288 0.00000 -0.07039 -0.06997 4.40074 R18 2.04536 0.00026 0.00000 -0.00024 -0.00024 2.04512 R19 2.69085 0.00073 0.00000 0.00107 0.00107 2.69192 R20 2.69213 0.00004 0.00000 -0.00644 -0.00644 2.68569 A1 2.05835 0.00102 0.00000 0.00022 -0.00018 2.05816 A2 2.08640 -0.00076 0.00000 -0.01192 -0.01201 2.07439 A3 2.12223 -0.00030 0.00000 0.01576 0.01603 2.13827 A4 2.06244 0.00062 0.00000 -0.00017 0.00003 2.06247 A5 2.07443 -0.00001 0.00000 -0.01579 -0.01639 2.05805 A6 2.12942 -0.00064 0.00000 0.01148 0.01157 2.14099 A7 2.11539 -0.00012 0.00000 0.00140 0.00121 2.11660 A8 2.03436 -0.00001 0.00000 0.01706 0.01713 2.05149 A9 2.13328 0.00013 0.00000 -0.01830 -0.01822 2.11506 A10 2.10627 -0.00065 0.00000 -0.00070 -0.00077 2.10551 A11 2.13322 0.00043 0.00000 -0.01677 -0.01674 2.11648 A12 2.04368 0.00022 0.00000 0.01748 0.01751 2.06119 A13 2.10705 -0.00069 0.00000 -0.00103 -0.00105 2.10600 A14 2.04340 0.00023 0.00000 0.01745 0.01746 2.06086 A15 2.13273 0.00046 0.00000 -0.01641 -0.01640 2.11632 A16 2.11653 -0.00018 0.00000 0.00049 0.00040 2.11693 A17 2.03468 -0.00007 0.00000 0.01573 0.01578 2.05046 A18 2.13190 0.00025 0.00000 -0.01622 -0.01618 2.11573 A19 2.13731 -0.00100 0.00000 0.02138 0.02111 2.15843 A20 1.56609 0.00084 0.00000 -0.02462 -0.02416 1.54193 A21 2.14743 0.00085 0.00000 -0.00981 -0.01113 2.13630 A22 1.98125 0.00065 0.00000 0.03730 0.03715 2.01840 A23 1.95209 0.00004 0.00000 -0.00053 0.00022 1.95231 A24 1.45587 -0.00096 0.00000 -0.05045 -0.05098 1.40489 A25 2.14432 0.00022 0.00000 -0.02058 -0.02235 2.12197 A26 1.57093 -0.00018 0.00000 0.01620 0.01606 1.58700 A27 2.13588 -0.00006 0.00000 0.00793 0.00814 2.14403 A28 1.47899 -0.00111 0.00000 0.06350 0.06510 1.54410 A29 1.95452 -0.00012 0.00000 -0.00024 0.00045 1.95497 A30 1.95935 0.00120 0.00000 -0.04556 -0.04592 1.91343 A31 1.25600 0.00230 0.00000 -0.00918 -0.01033 1.24567 A32 1.95195 -0.00082 0.00000 -0.03365 -0.03654 1.91541 A33 1.88687 0.00032 0.00000 0.04413 0.04343 1.93029 A34 1.96779 -0.00045 0.00000 -0.12615 -0.12666 1.84113 A35 1.90185 -0.00040 0.00000 0.09959 0.09914 2.00099 A36 2.24954 0.00008 0.00000 0.01591 0.01747 2.26701 D1 -0.01193 0.00016 0.00000 -0.03040 -0.03014 -0.04206 D2 -2.96107 0.00041 0.00000 -0.00651 -0.00646 -2.96753 D3 2.94037 -0.00012 0.00000 -0.00516 -0.00483 2.93554 D4 -0.00878 0.00013 0.00000 0.01874 0.01885 0.01008 D5 -0.00818 -0.00025 0.00000 0.03724 0.03694 0.02876 D6 -3.13702 -0.00024 0.00000 0.03669 0.03660 -3.10042 D7 -2.95638 0.00008 0.00000 0.01465 0.01393 -2.94245 D8 0.19797 0.00010 0.00000 0.01411 0.01359 0.21156 D9 -2.88730 0.00038 0.00000 -0.03771 -0.03785 -2.92515 D10 -0.82731 0.00145 0.00000 -0.00234 -0.00227 -0.82958 D11 0.60317 0.00077 0.00000 -0.07796 -0.07763 0.52554 D12 0.05786 0.00024 0.00000 -0.01340 -0.01332 0.04454 D13 2.11785 0.00131 0.00000 0.02197 0.02226 2.14011 D14 -2.73486 0.00062 0.00000 -0.05364 -0.05310 -2.78795 D15 0.02768 -0.00005 0.00000 0.00625 0.00592 0.03359 D16 -3.13218 0.00009 0.00000 0.01564 0.01560 -3.11658 D17 2.97042 -0.00023 0.00000 -0.02165 -0.02229 2.94813 D18 -0.18944 -0.00009 0.00000 -0.01227 -0.01260 -0.20203 D19 -0.62053 -0.00009 0.00000 -0.05812 -0.05753 -0.67806 D20 0.84100 -0.00154 0.00000 0.02959 0.03035 0.87136 D21 2.87708 -0.00021 0.00000 -0.01226 -0.01204 2.86504 D22 2.72123 0.00003 0.00000 -0.03177 -0.03119 2.69004 D23 -2.10042 -0.00142 0.00000 0.05594 0.05669 -2.04373 D24 -0.06434 -0.00010 0.00000 0.01409 0.01430 -0.05004 D25 -0.02290 -0.00003 0.00000 0.01295 0.01285 -0.01005 D26 3.12391 0.00005 0.00000 0.01346 0.01343 3.13735 D27 3.13800 -0.00018 0.00000 0.00264 0.00243 3.14043 D28 0.00163 -0.00010 0.00000 0.00315 0.00301 0.00464 D29 0.00187 -0.00004 0.00000 -0.00693 -0.00683 -0.00496 D30 -3.13567 0.00004 0.00000 -0.01150 -0.01160 3.13592 D31 3.13850 -0.00011 0.00000 -0.00751 -0.00749 3.13101 D32 0.00096 -0.00003 0.00000 -0.01208 -0.01227 -0.01130 D33 0.01388 0.00016 0.00000 -0.01893 -0.01907 -0.00519 D34 -3.14119 0.00013 0.00000 -0.01812 -0.01847 3.12352 D35 -3.13198 0.00007 0.00000 -0.01403 -0.01406 3.13714 D36 -0.00387 0.00005 0.00000 -0.01322 -0.01346 -0.01733 D37 0.92131 0.00023 0.00000 0.02963 0.03025 0.95155 D38 -0.96213 -0.00017 0.00000 0.16390 0.16350 -0.79863 D39 2.74805 0.00031 0.00000 0.12395 0.12491 2.87296 D40 3.11485 -0.00026 0.00000 0.05218 0.05271 -3.11563 D41 1.23142 -0.00066 0.00000 0.18646 0.18596 1.41738 D42 -1.34159 -0.00019 0.00000 0.14650 0.14737 -1.19422 D43 -1.23110 -0.00059 0.00000 0.03194 0.03146 -1.19964 D44 -3.11454 -0.00099 0.00000 0.16621 0.16471 -2.94983 D45 0.59564 -0.00052 0.00000 0.12626 0.12613 0.72176 D46 -0.93020 0.00104 0.00000 -0.02049 -0.02113 -0.95132 D47 0.93241 0.00102 0.00000 -0.03380 -0.03276 0.89965 D48 -2.73693 -0.00004 0.00000 -0.04082 -0.04180 -2.77873 D49 1.21684 0.00135 0.00000 -0.04676 -0.04640 1.17044 D50 3.07945 0.00133 0.00000 -0.06007 -0.05803 3.02142 D51 -0.58989 0.00027 0.00000 -0.06708 -0.06707 -0.65696 D52 -3.11810 0.00085 0.00000 -0.02425 -0.02481 3.14028 D53 -1.25549 0.00082 0.00000 -0.03757 -0.03644 -1.29193 D54 1.35836 -0.00023 0.00000 -0.04458 -0.04548 1.31288 Item Value Threshold Converged? Maximum Force 0.019094 0.000450 NO RMS Force 0.003077 0.000300 NO Maximum Displacement 0.317182 0.001800 NO RMS Displacement 0.063768 0.001200 NO Predicted change in Energy=-3.223983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756870 -0.726953 0.518662 2 6 0 -0.784458 0.748882 0.434565 3 6 0 -1.935274 1.374923 -0.167252 4 6 0 -2.997913 0.631042 -0.615872 5 6 0 -2.986205 -0.802082 -0.507993 6 6 0 -1.910497 -1.453736 0.039977 7 6 0 0.417099 -1.348417 0.857215 8 6 0 0.384418 1.431565 0.691140 9 1 0 -1.934273 2.461559 -0.245585 10 1 0 -3.868935 1.104383 -1.066938 11 1 0 -3.853740 -1.350750 -0.872386 12 1 0 -1.899046 -2.538234 0.141430 13 1 0 0.582859 -2.410002 0.756172 14 1 0 1.067153 1.117220 1.478796 15 16 0 1.553631 0.060109 -0.783726 16 8 0 0.807705 0.083092 -1.997099 17 8 0 2.959667 0.031768 -0.578591 18 1 0 1.157328 -0.882955 1.502275 19 1 0 0.530856 2.468287 0.417299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478487 0.000000 3 C 2.505393 1.441696 0.000000 4 C 2.855449 2.452894 1.372524 0.000000 5 C 2.455523 2.853347 2.441293 1.437226 0.000000 6 C 1.445062 2.505032 2.836348 2.441088 1.371886 7 C 1.370781 2.453780 3.741627 4.213140 3.707391 8 C 2.447752 1.377737 2.474068 3.713392 4.217605 9 H 3.483814 2.172082 1.089456 2.149241 3.439007 10 H 3.943713 3.448897 2.149808 1.089125 2.173992 11 H 3.451774 3.941709 3.406908 2.173876 1.089237 12 H 2.174306 3.483298 3.925480 3.438797 2.148927 13 H 2.164241 3.457099 4.638897 4.894117 4.113604 14 H 2.765844 2.157441 3.433722 4.598778 4.905176 15 S 2.766603 2.724941 3.779051 4.590282 4.629201 16 O 3.071338 2.981820 3.541341 4.085433 4.170697 17 O 3.948705 3.944516 5.092515 5.987760 6.004471 18 H 2.157774 2.751986 4.177262 4.903546 4.606146 19 H 3.446458 2.164879 2.760242 4.110367 4.890929 6 7 8 9 10 6 C 0.000000 7 C 2.469144 0.000000 8 C 3.743742 2.785130 0.000000 9 H 3.925767 4.610969 2.704564 0.000000 10 H 3.406570 5.299876 4.613989 2.501892 0.000000 11 H 2.149235 4.607776 5.305457 4.314039 2.462877 12 H 1.089293 2.700471 4.612558 5.014873 4.313847 13 H 2.764815 1.079189 3.847239 5.574189 5.957609 14 H 4.188843 2.624557 1.088734 3.713394 5.553907 15 S 3.869159 2.443018 2.328772 4.268727 5.529461 16 O 3.728289 3.216970 3.037133 4.030303 4.876391 17 O 5.129117 3.229721 3.194300 5.474068 6.929559 18 H 3.446107 1.086598 2.571446 4.878400 5.984454 19 H 4.635173 3.843656 1.082231 2.552708 4.839561 11 12 13 14 15 11 H 0.000000 12 H 2.501753 0.000000 13 H 4.843308 2.560118 0.000000 14 H 5.986160 4.893795 3.632908 0.000000 15 S 5.589101 4.419081 3.068409 2.544238 0.000000 16 O 5.004993 4.332569 3.721099 3.635736 1.424503 17 O 6.958461 5.543504 3.659652 2.998776 1.421204 18 H 5.564949 3.732730 1.794034 2.002344 2.504441 19 H 5.955922 5.571874 4.890321 1.799936 2.878863 16 17 18 19 16 O 0.000000 17 O 2.577933 0.000000 18 H 3.647067 2.900887 0.000000 19 H 3.405161 3.581556 3.577773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647761 -0.835541 -0.606104 2 6 0 0.617313 0.632190 -0.781498 3 6 0 1.699777 1.406492 -0.227228 4 6 0 2.753461 0.802435 0.412057 5 6 0 2.799921 -0.626649 0.557582 6 6 0 1.789412 -1.413285 0.065498 7 6 0 -0.476618 -1.560829 -0.904043 8 6 0 -0.553740 1.204306 -1.228125 9 1 0 1.654948 2.489001 -0.341601 10 1 0 3.573082 1.387232 0.827302 11 1 0 3.658213 -1.062440 1.067347 12 1 0 1.823394 -2.498281 0.155991 13 1 0 -0.611631 -2.595475 -0.628492 14 1 0 -1.167391 0.726487 -1.990006 15 16 0 -1.775582 0.055539 0.387615 16 8 0 -1.118871 0.323444 1.622995 17 8 0 -3.161654 -0.074077 0.101565 18 1 0 -1.185165 -1.249514 -1.666763 19 1 0 -0.755658 2.264727 -1.150921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833736 0.7278345 0.6805328 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 339.3849014613 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= 0.997862 0.064822 -0.005822 -0.005894 Ang= 7.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713974516208E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004034002 0.008568809 0.003644553 2 6 0.008561965 -0.009283984 0.000705194 3 6 -0.018157097 -0.005888435 -0.007563622 4 6 0.012929738 0.013454061 0.004787222 5 6 0.012916143 -0.012372896 0.007579199 6 6 -0.017781913 0.004675144 -0.008492837 7 6 -0.001016220 0.002566857 0.002211789 8 6 -0.003167041 0.001562947 0.004263736 9 1 -0.000547179 -0.000170946 -0.000233505 10 1 0.000320009 0.000408169 0.000324063 11 1 0.000339995 -0.000334556 0.000328456 12 1 -0.000260575 0.000130498 -0.000721860 13 1 -0.001495713 -0.000480876 -0.001763901 14 1 0.002114148 0.000495420 -0.002128809 15 16 -0.002125616 -0.001375924 -0.000456041 16 8 0.003177632 -0.000626194 -0.003262701 17 8 0.000796448 0.000779025 0.000595471 18 1 0.001197597 -0.002209097 0.000405037 19 1 -0.001836323 0.000101977 -0.000221441 ------------------------------------------------------------------- Cartesian Forces: Max 0.018157097 RMS 0.005837175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016809074 RMS 0.002672135 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04161 0.00129 0.00535 0.01134 0.01218 Eigenvalues --- 0.01347 0.01487 0.01850 0.02289 0.02371 Eigenvalues --- 0.02544 0.02697 0.02763 0.02961 0.03377 Eigenvalues --- 0.03551 0.03652 0.03748 0.04924 0.05607 Eigenvalues --- 0.05645 0.05853 0.06024 0.07194 0.10179 Eigenvalues --- 0.10412 0.10913 0.11297 0.11418 0.11848 Eigenvalues --- 0.15000 0.15460 0.16013 0.25570 0.25701 Eigenvalues --- 0.26148 0.26276 0.26895 0.27037 0.27687 Eigenvalues --- 0.28135 0.29675 0.36370 0.39394 0.46789 Eigenvalues --- 0.49372 0.51389 0.52096 0.53377 0.53959 Eigenvalues --- 0.69816 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D11 1 -0.65831 -0.42986 -0.25888 -0.25561 0.19804 D14 A31 A28 D10 D13 1 0.18095 0.15846 0.14469 0.13159 0.11449 RFO step: Lambda0=2.899465973D-04 Lambda=-5.27027622D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.08528685 RMS(Int)= 0.00534954 Iteration 2 RMS(Cart)= 0.00536861 RMS(Int)= 0.00089051 Iteration 3 RMS(Cart)= 0.00002330 RMS(Int)= 0.00089027 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00089027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79393 -0.00605 0.00000 -0.01824 -0.01850 2.77543 R2 2.73077 0.00568 0.00000 0.01094 0.01094 2.74171 R3 2.59040 -0.00068 0.00000 0.00586 0.00649 2.59689 R4 2.72441 0.00629 0.00000 0.01679 0.01667 2.74109 R5 2.60354 -0.00105 0.00000 -0.00658 -0.00734 2.59620 R6 2.59369 -0.01668 0.00000 -0.01622 -0.01622 2.57748 R7 2.05877 -0.00015 0.00000 0.00037 0.00037 2.05914 R8 2.71596 0.00543 0.00000 0.00932 0.00946 2.72542 R9 2.05815 -0.00021 0.00000 0.00035 0.00035 2.05849 R10 2.59249 -0.01681 0.00000 -0.01482 -0.01469 2.57780 R11 2.05836 -0.00021 0.00000 0.00024 0.00024 2.05860 R12 2.05847 -0.00020 0.00000 0.00075 0.00075 2.05922 R13 2.03937 0.00041 0.00000 0.00609 0.00609 2.04546 R14 4.61663 0.00127 0.00000 -0.12721 -0.12789 4.48874 R15 2.05337 0.00011 0.00000 0.00028 0.00028 2.05365 R16 2.05741 -0.00036 0.00000 -0.00352 -0.00352 2.05389 R17 4.40074 0.00257 0.00000 0.11178 0.11261 4.51335 R18 2.04512 -0.00009 0.00000 0.00102 0.00102 2.04614 R19 2.69192 0.00111 0.00000 -0.00067 -0.00067 2.69125 R20 2.68569 0.00086 0.00000 0.00663 0.00663 2.69232 A1 2.05816 -0.00096 0.00000 0.00090 0.00030 2.05846 A2 2.07439 -0.00003 0.00000 0.01104 0.01072 2.08512 A3 2.13827 0.00102 0.00000 -0.01527 -0.01453 2.12374 A4 2.06247 -0.00142 0.00000 -0.00270 -0.00219 2.06028 A5 2.05805 0.00126 0.00000 0.02429 0.02290 2.08095 A6 2.14099 0.00033 0.00000 -0.01621 -0.01571 2.12528 A7 2.11660 -0.00003 0.00000 0.00247 0.00211 2.11871 A8 2.05149 0.00063 0.00000 -0.00500 -0.00483 2.04666 A9 2.11506 -0.00060 0.00000 0.00246 0.00264 2.11769 A10 2.10551 0.00123 0.00000 -0.00095 -0.00106 2.10444 A11 2.11648 -0.00117 0.00000 0.00416 0.00422 2.12070 A12 2.06119 -0.00005 0.00000 -0.00321 -0.00316 2.05803 A13 2.10600 0.00123 0.00000 -0.00108 -0.00106 2.10495 A14 2.06086 -0.00008 0.00000 -0.00291 -0.00292 2.05794 A15 2.11632 -0.00115 0.00000 0.00399 0.00397 2.12030 A16 2.11693 -0.00004 0.00000 0.00238 0.00224 2.11917 A17 2.05046 0.00057 0.00000 -0.00372 -0.00365 2.04681 A18 2.11573 -0.00053 0.00000 0.00132 0.00138 2.11711 A19 2.15843 -0.00023 0.00000 -0.02936 -0.02947 2.12895 A20 1.54193 0.00078 0.00000 0.04514 0.04549 1.58742 A21 2.13630 0.00037 0.00000 0.01853 0.01652 2.15282 A22 2.01840 -0.00081 0.00000 -0.04594 -0.04534 1.97305 A23 1.95231 -0.00025 0.00000 -0.00076 0.00019 1.95250 A24 1.40489 0.00052 0.00000 0.04664 0.04528 1.45016 A25 2.12197 0.00033 0.00000 0.03316 0.03087 2.15284 A26 1.58700 0.00027 0.00000 -0.00294 -0.00374 1.58326 A27 2.14403 -0.00021 0.00000 -0.01264 -0.01259 2.13144 A28 1.54410 -0.00134 0.00000 -0.09426 -0.09144 1.45266 A29 1.95497 0.00009 0.00000 -0.00465 -0.00338 1.95159 A30 1.91343 0.00048 0.00000 0.05699 0.05666 1.97009 A31 1.24567 -0.00170 0.00000 0.02121 0.01904 1.26472 A32 1.91541 0.00126 0.00000 0.03804 0.03405 1.94945 A33 1.93029 0.00098 0.00000 -0.04431 -0.04424 1.88606 A34 1.84113 0.00201 0.00000 0.13616 0.13583 1.97696 A35 2.00099 0.00005 0.00000 -0.10868 -0.10890 1.89209 A36 2.26701 -0.00217 0.00000 -0.01986 -0.01816 2.24886 D1 -0.04206 0.00056 0.00000 0.03344 0.03401 -0.00806 D2 -2.96753 -0.00032 0.00000 0.00912 0.00953 -2.95800 D3 2.93554 0.00090 0.00000 0.01002 0.01079 2.94633 D4 0.01008 0.00003 0.00000 -0.01430 -0.01369 -0.00361 D5 0.02876 -0.00043 0.00000 -0.04133 -0.04184 -0.01308 D6 -3.10042 -0.00029 0.00000 -0.03963 -0.03976 -3.14019 D7 -2.94245 -0.00067 0.00000 -0.01970 -0.02065 -2.96310 D8 0.21156 -0.00053 0.00000 -0.01799 -0.01857 0.19298 D9 -2.92515 -0.00002 0.00000 0.04764 0.04777 -2.87739 D10 -0.82958 -0.00054 0.00000 0.01376 0.01454 -0.81504 D11 0.52554 0.00053 0.00000 0.09604 0.09668 0.62222 D12 0.04454 0.00014 0.00000 0.02483 0.02523 0.06977 D13 2.14011 -0.00038 0.00000 -0.00904 -0.00799 2.13212 D14 -2.78795 0.00069 0.00000 0.07324 0.07415 -2.71380 D15 0.03359 -0.00033 0.00000 -0.00702 -0.00743 0.02616 D16 -3.11658 -0.00043 0.00000 -0.01549 -0.01551 -3.13208 D17 2.94813 0.00069 0.00000 0.02394 0.02283 2.97097 D18 -0.20203 0.00060 0.00000 0.01547 0.01476 -0.18728 D19 -0.67806 0.00163 0.00000 0.05337 0.05423 -0.62383 D20 0.87136 0.00022 0.00000 -0.05898 -0.05769 0.81367 D21 2.86504 0.00094 0.00000 0.00510 0.00520 2.87025 D22 2.69004 0.00093 0.00000 0.02579 0.02677 2.71681 D23 -2.04373 -0.00047 0.00000 -0.08656 -0.08514 -2.12887 D24 -0.05004 0.00025 0.00000 -0.02249 -0.02225 -0.07229 D25 -0.01005 0.00009 0.00000 -0.01302 -0.01310 -0.02315 D26 3.13735 -0.00007 0.00000 -0.01346 -0.01332 3.12402 D27 3.14043 0.00018 0.00000 -0.00421 -0.00466 3.13577 D28 0.00464 0.00002 0.00000 -0.00465 -0.00488 -0.00024 D29 -0.00496 0.00000 0.00000 0.00587 0.00613 0.00117 D30 3.13592 -0.00003 0.00000 0.01102 0.01108 -3.13619 D31 3.13101 0.00015 0.00000 0.00632 0.00637 3.13737 D32 -0.01130 0.00012 0.00000 0.01147 0.01132 0.00001 D33 -0.00519 0.00020 0.00000 0.02234 0.02229 0.01710 D34 3.12352 0.00006 0.00000 0.02053 0.02009 -3.13957 D35 3.13714 0.00023 0.00000 0.01702 0.01717 -3.12888 D36 -0.01733 0.00009 0.00000 0.01521 0.01497 -0.00236 D37 0.95155 -0.00066 0.00000 -0.04991 -0.04878 0.90277 D38 -0.79863 -0.00200 0.00000 -0.19531 -0.19535 -0.99398 D39 2.87296 -0.00129 0.00000 -0.15280 -0.15157 2.72139 D40 -3.11563 -0.00074 0.00000 -0.07265 -0.07192 3.09564 D41 1.41738 -0.00208 0.00000 -0.21805 -0.21848 1.19889 D42 -1.19422 -0.00137 0.00000 -0.17554 -0.17471 -1.36892 D43 -1.19964 -0.00079 0.00000 -0.05226 -0.05290 -1.25255 D44 -2.94983 -0.00213 0.00000 -0.19766 -0.19946 3.13389 D45 0.72176 -0.00142 0.00000 -0.15515 -0.15569 0.56608 D46 -0.95132 0.00106 0.00000 0.04632 0.04577 -0.90556 D47 0.89965 0.00154 0.00000 0.05427 0.05576 0.95541 D48 -2.77873 0.00063 0.00000 0.06313 0.06254 -2.71618 D49 1.17044 0.00137 0.00000 0.07931 0.07974 1.25018 D50 3.02142 0.00185 0.00000 0.08726 0.08973 3.11115 D51 -0.65696 0.00095 0.00000 0.09612 0.09652 -0.56044 D52 3.14028 0.00103 0.00000 0.04583 0.04483 -3.09808 D53 -1.29193 0.00151 0.00000 0.05379 0.05482 -1.23711 D54 1.31288 0.00060 0.00000 0.06265 0.06161 1.37448 Item Value Threshold Converged? Maximum Force 0.016809 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.452359 0.001800 NO RMS Displacement 0.085823 0.001200 NO Predicted change in Energy=-3.472831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756309 -0.705481 0.497668 2 6 0 -0.790404 0.760674 0.418364 3 6 0 -1.972392 1.385954 -0.143721 4 6 0 -3.038520 0.644260 -0.560370 5 6 0 -3.007529 -0.795320 -0.478620 6 6 0 -1.912291 -1.439307 0.017907 7 6 0 0.424148 -1.338648 0.804408 8 6 0 0.360217 1.472377 0.657150 9 1 0 -1.980391 2.473858 -0.204854 10 1 0 -3.933548 1.112789 -0.967798 11 1 0 -3.880726 -1.344846 -0.828286 12 1 0 -1.875944 -2.526439 0.083100 13 1 0 0.564557 -2.399608 0.642345 14 1 0 1.103119 1.177570 1.393679 15 16 0 1.598237 0.004978 -0.763529 16 8 0 1.047083 -0.109279 -2.071721 17 8 0 2.967170 0.047684 -0.371090 18 1 0 1.155398 -0.935077 1.499689 19 1 0 0.461631 2.513558 0.377769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468694 0.000000 3 C 2.502866 1.450520 0.000000 4 C 2.854773 2.454689 1.363942 0.000000 5 C 2.455443 2.853304 2.437545 1.442232 0.000000 6 C 1.450850 2.501782 2.830518 2.438041 1.364113 7 C 1.374216 2.455874 3.750440 4.217180 3.703751 8 C 2.452576 1.373851 2.467777 3.703990 4.215938 9 H 3.478522 2.177032 1.089650 2.143236 3.437658 10 H 3.943163 3.453228 2.144727 1.089308 2.176622 11 H 3.453826 3.941756 3.401123 2.176609 1.089365 12 H 2.177460 3.477917 3.920149 3.437872 2.143078 13 H 2.153064 3.445791 4.624337 4.867630 4.073095 14 H 2.793956 2.170362 3.444676 4.610413 4.929019 15 S 2.763921 2.770119 3.878227 4.685027 4.683453 16 O 3.195221 3.214608 3.882027 4.420877 4.410045 17 O 3.896960 3.905247 5.122688 6.038215 6.034836 18 H 2.170573 2.798389 4.227416 4.932251 4.611204 19 H 3.443830 2.154493 2.732747 4.077430 4.870025 6 7 8 9 10 6 C 0.000000 7 C 2.467319 0.000000 8 C 3.748443 2.815605 0.000000 9 H 3.920092 4.619049 2.687836 0.000000 10 H 3.401512 5.304693 4.605016 2.499883 0.000000 11 H 2.144691 4.604092 5.303664 4.310735 2.462158 12 H 1.089691 2.687295 4.617410 5.009670 4.310695 13 H 2.728897 1.082413 3.877401 5.562839 5.929792 14 H 4.222972 2.672002 1.086872 3.707251 5.563163 15 S 3.875617 2.375340 2.388364 4.383385 5.645318 16 O 3.859199 3.189281 3.228027 4.395837 5.245834 17 O 5.115819 3.125807 3.143761 5.512922 7.007882 18 H 3.443929 1.086744 2.671707 4.935532 6.014949 19 H 4.624948 3.875940 1.082773 2.510875 4.805236 11 12 13 14 15 11 H 0.000000 12 H 2.499187 0.000000 13 H 4.799564 2.506967 0.000000 14 H 6.011524 4.930732 3.694693 0.000000 15 S 5.643159 4.381185 2.971028 2.504728 0.000000 16 O 5.230301 4.362339 3.583936 3.697042 1.424147 17 O 7.002988 5.503467 3.576149 2.804592 1.424714 18 H 5.563266 3.705158 1.796938 2.115950 2.490375 19 H 5.932782 5.563511 4.921361 1.796787 2.981176 16 17 18 19 16 O 0.000000 17 O 2.569731 0.000000 18 H 3.667240 2.783550 0.000000 19 H 3.636211 3.594308 3.692302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648672 -0.720422 -0.680734 2 6 0 0.657166 0.748096 -0.659628 3 6 0 1.787883 1.414754 -0.042332 4 6 0 2.831880 0.707987 0.478136 5 6 0 2.826294 -0.734028 0.453716 6 6 0 1.777723 -1.415321 -0.091393 7 6 0 -0.498454 -1.384699 -1.043098 8 6 0 -0.483265 1.430640 -1.007505 9 1 0 1.776768 2.504219 -0.025600 10 1 0 3.689437 1.207124 0.927635 11 1 0 3.679982 -1.254664 0.886001 12 1 0 1.760839 -2.504643 -0.114188 13 1 0 -0.635543 -2.440475 -0.847754 14 1 0 -1.168197 1.094371 -1.781509 15 16 0 -1.798533 0.001213 0.382133 16 8 0 -1.339691 -0.051434 1.729309 17 8 0 -3.136769 0.005641 -0.106657 18 1 0 -1.184162 -1.021401 -1.803908 19 1 0 -0.618296 2.480375 -0.778990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9861818 0.7075229 0.6629212 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9771099403 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= 0.997002 -0.076539 0.009167 0.006644 Ang= -8.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.439849073666E-02 A.U. after 18 cycles NFock= 17 Conv=0.53D-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 0.003364078 0.003928312 0.000410099 2 6 0.004895633 -0.004069321 0.000402992 3 6 -0.010103091 -0.003447738 -0.003581887 4 6 0.007258011 0.007504525 0.002599158 5 6 0.007569054 -0.006922003 0.003737907 6 6 -0.010157187 0.002686377 -0.004231615 7 6 -0.001690460 0.001189690 0.001857736 8 6 -0.001524602 -0.000438178 0.001644279 9 1 -0.000353137 -0.000096735 -0.000167494 10 1 0.000248495 0.000295149 0.000100917 11 1 0.000238780 -0.000263744 0.000189258 12 1 -0.000290076 0.000076208 -0.000254102 13 1 -0.000545413 -0.000171743 -0.000464930 14 1 0.000539676 0.000369591 -0.000857320 15 16 0.000467940 -0.000507747 -0.000875451 16 8 0.000472212 0.000391144 -0.000164010 17 8 -0.000114169 0.000215190 0.000332647 18 1 0.000496567 -0.000645063 -0.000329303 19 1 -0.000772312 -0.000093915 -0.000348880 ------------------------------------------------------------------- Cartesian Forces: Max 0.010157187 RMS 0.003179480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009550180 RMS 0.001453909 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04011 0.00459 0.00824 0.01135 0.01204 Eigenvalues --- 0.01346 0.01428 0.01854 0.02180 0.02321 Eigenvalues --- 0.02563 0.02703 0.02763 0.02958 0.03377 Eigenvalues --- 0.03576 0.03677 0.03756 0.04926 0.05569 Eigenvalues --- 0.05579 0.05811 0.06027 0.07217 0.10383 Eigenvalues --- 0.10464 0.10914 0.11325 0.11435 0.11831 Eigenvalues --- 0.15021 0.15463 0.16023 0.25574 0.25700 Eigenvalues --- 0.26162 0.26329 0.26939 0.27045 0.27724 Eigenvalues --- 0.28135 0.32699 0.36577 0.39778 0.48706 Eigenvalues --- 0.49374 0.51401 0.52123 0.53386 0.53961 Eigenvalues --- 0.71844 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D11 1 0.66840 0.42139 0.26330 0.26198 -0.19350 D14 A31 A28 D10 D13 1 -0.17915 -0.15633 -0.14980 -0.12976 -0.11541 RFO step: Lambda0=4.917365320D-05 Lambda=-7.86054959D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02408983 RMS(Int)= 0.00025670 Iteration 2 RMS(Cart)= 0.00030212 RMS(Int)= 0.00004390 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77543 -0.00309 0.00000 -0.01603 -0.01607 2.75936 R2 2.74171 0.00309 0.00000 0.01186 0.01186 2.75357 R3 2.59689 -0.00112 0.00000 -0.00103 -0.00102 2.59587 R4 2.74109 0.00322 0.00000 0.01348 0.01347 2.75455 R5 2.59620 -0.00135 0.00000 -0.00053 -0.00057 2.59563 R6 2.57748 -0.00938 0.00000 -0.01870 -0.01870 2.55878 R7 2.05914 -0.00008 0.00000 0.00046 0.00046 2.05960 R8 2.72542 0.00304 0.00000 0.01090 0.01091 2.73634 R9 2.05849 -0.00011 0.00000 0.00039 0.00039 2.05889 R10 2.57780 -0.00955 0.00000 -0.01899 -0.01898 2.55882 R11 2.05860 -0.00012 0.00000 0.00036 0.00036 2.05896 R12 2.05922 -0.00010 0.00000 0.00050 0.00050 2.05972 R13 2.04546 0.00017 0.00000 0.00085 0.00085 2.04632 R14 4.48874 0.00075 0.00000 -0.01264 -0.01261 4.47613 R15 2.05365 -0.00012 0.00000 -0.00093 -0.00093 2.05272 R16 2.05389 -0.00031 0.00000 -0.00217 -0.00217 2.05172 R17 4.51335 0.00027 0.00000 0.00523 0.00525 4.51860 R18 2.04614 -0.00007 0.00000 0.00167 0.00167 2.04781 R19 2.69125 -0.00006 0.00000 -0.00096 -0.00096 2.69028 R20 2.69232 -0.00001 0.00000 0.00073 0.00073 2.69305 A1 2.05846 -0.00058 0.00000 0.00068 0.00067 2.05913 A2 2.08512 0.00020 0.00000 0.00527 0.00516 2.09028 A3 2.12374 0.00044 0.00000 -0.00425 -0.00418 2.11956 A4 2.06028 -0.00081 0.00000 -0.00236 -0.00233 2.05795 A5 2.08095 0.00067 0.00000 0.01144 0.01132 2.09227 A6 2.12528 0.00022 0.00000 -0.00833 -0.00825 2.11704 A7 2.11871 0.00001 0.00000 0.00120 0.00117 2.11988 A8 2.04666 0.00040 0.00000 -0.00164 -0.00163 2.04503 A9 2.11769 -0.00041 0.00000 0.00045 0.00047 2.11816 A10 2.10444 0.00071 0.00000 0.00025 0.00025 2.10469 A11 2.12070 -0.00075 0.00000 0.00080 0.00080 2.12150 A12 2.05803 0.00004 0.00000 -0.00105 -0.00105 2.05698 A13 2.10495 0.00068 0.00000 -0.00025 -0.00025 2.10470 A14 2.05794 0.00005 0.00000 -0.00084 -0.00084 2.05710 A15 2.12030 -0.00073 0.00000 0.00109 0.00109 2.12139 A16 2.11917 0.00000 0.00000 0.00044 0.00043 2.11960 A17 2.04681 0.00037 0.00000 -0.00163 -0.00163 2.04519 A18 2.11711 -0.00038 0.00000 0.00116 0.00116 2.11827 A19 2.12895 -0.00019 0.00000 -0.00631 -0.00629 2.12266 A20 1.58742 -0.00002 0.00000 0.00700 0.00698 1.59441 A21 2.15282 0.00029 0.00000 0.00392 0.00389 2.15671 A22 1.97305 -0.00005 0.00000 -0.00466 -0.00458 1.96847 A23 1.95250 -0.00006 0.00000 0.00142 0.00143 1.95394 A24 1.45016 0.00003 0.00000 0.00147 0.00140 1.45157 A25 2.15284 0.00017 0.00000 0.01234 0.01233 2.16516 A26 1.58326 -0.00003 0.00000 0.00592 0.00573 1.58899 A27 2.13144 -0.00015 0.00000 -0.01143 -0.01140 2.12004 A28 1.45266 -0.00022 0.00000 -0.01462 -0.01453 1.43813 A29 1.95159 0.00006 0.00000 0.00111 0.00112 1.95270 A30 1.97009 0.00005 0.00000 0.00552 0.00567 1.97575 A31 1.26472 -0.00080 0.00000 0.00697 0.00681 1.27153 A32 1.94945 0.00016 0.00000 0.00823 0.00821 1.95766 A33 1.88606 0.00043 0.00000 -0.01146 -0.01143 1.87463 A34 1.97696 -0.00007 0.00000 0.00992 0.00989 1.98685 A35 1.89209 0.00023 0.00000 -0.01208 -0.01204 1.88005 A36 2.24886 -0.00018 0.00000 0.00076 0.00076 2.24962 D1 -0.00806 0.00013 0.00000 0.00791 0.00791 -0.00015 D2 -2.95800 -0.00033 0.00000 0.00458 0.00459 -2.95341 D3 2.94633 0.00051 0.00000 0.01734 0.01737 2.96370 D4 -0.00361 0.00005 0.00000 0.01402 0.01405 0.01044 D5 -0.01308 -0.00002 0.00000 -0.00843 -0.00847 -0.02155 D6 -3.14019 0.00004 0.00000 -0.00609 -0.00612 3.13688 D7 -2.96310 -0.00038 0.00000 -0.01917 -0.01916 -2.98226 D8 0.19298 -0.00032 0.00000 -0.01683 -0.01682 0.17617 D9 -2.87739 -0.00013 0.00000 0.00628 0.00632 -2.87107 D10 -0.81504 -0.00026 0.00000 0.00335 0.00344 -0.81160 D11 0.62222 -0.00027 0.00000 0.00946 0.00950 0.63172 D12 0.06977 0.00015 0.00000 0.01667 0.01670 0.08647 D13 2.13212 0.00002 0.00000 0.01374 0.01382 2.14594 D14 -2.71380 0.00002 0.00000 0.01986 0.01988 -2.69392 D15 0.02616 -0.00019 0.00000 -0.00367 -0.00366 0.02250 D16 -3.13208 -0.00018 0.00000 -0.00296 -0.00295 -3.13503 D17 2.97097 0.00034 0.00000 0.00205 0.00197 2.97294 D18 -0.18728 0.00034 0.00000 0.00276 0.00269 -0.18459 D19 -0.62383 0.00061 0.00000 -0.01028 -0.01026 -0.63409 D20 0.81367 0.00031 0.00000 -0.02483 -0.02488 0.78878 D21 2.87025 0.00030 0.00000 -0.01774 -0.01782 2.85242 D22 2.71681 0.00024 0.00000 -0.01452 -0.01446 2.70235 D23 -2.12887 -0.00006 0.00000 -0.02907 -0.02908 -2.15796 D24 -0.07229 -0.00006 0.00000 -0.02198 -0.02202 -0.09432 D25 -0.02315 0.00012 0.00000 -0.00049 -0.00051 -0.02367 D26 3.12402 0.00003 0.00000 -0.00068 -0.00068 3.12334 D27 3.13577 0.00011 0.00000 -0.00120 -0.00124 3.13453 D28 -0.00024 0.00002 0.00000 -0.00139 -0.00141 -0.00165 D29 0.00117 -0.00002 0.00000 0.00020 0.00020 0.00137 D30 -3.13619 -0.00008 0.00000 -0.00100 -0.00099 -3.13718 D31 3.13737 0.00006 0.00000 0.00039 0.00037 3.13774 D32 0.00001 0.00000 0.00000 -0.00081 -0.00082 -0.00081 D33 0.01710 -0.00001 0.00000 0.00444 0.00444 0.02154 D34 -3.13957 -0.00007 0.00000 0.00198 0.00198 -3.13760 D35 -3.12888 0.00005 0.00000 0.00567 0.00567 -3.12321 D36 -0.00236 -0.00001 0.00000 0.00321 0.00321 0.00084 D37 0.90277 -0.00027 0.00000 -0.01615 -0.01615 0.88662 D38 -0.99398 0.00009 0.00000 -0.02755 -0.02757 -1.02155 D39 2.72139 -0.00033 0.00000 -0.02462 -0.02463 2.69676 D40 3.09564 -0.00051 0.00000 -0.02107 -0.02105 3.07459 D41 1.19889 -0.00015 0.00000 -0.03247 -0.03248 1.16642 D42 -1.36892 -0.00057 0.00000 -0.02954 -0.02954 -1.39846 D43 -1.25255 -0.00057 0.00000 -0.01908 -0.01908 -1.27162 D44 3.13389 -0.00020 0.00000 -0.03048 -0.03050 3.10340 D45 0.56608 -0.00063 0.00000 -0.02754 -0.02756 0.53851 D46 -0.90556 0.00041 0.00000 0.02313 0.02308 -0.88247 D47 0.95541 0.00032 0.00000 0.03271 0.03272 0.98813 D48 -2.71618 0.00022 0.00000 0.03072 0.03073 -2.68546 D49 1.25018 0.00060 0.00000 0.03571 0.03568 1.28587 D50 3.11115 0.00051 0.00000 0.04530 0.04532 -3.12671 D51 -0.56044 0.00041 0.00000 0.04331 0.04333 -0.51712 D52 -3.09808 0.00058 0.00000 0.03117 0.03113 -3.06694 D53 -1.23711 0.00049 0.00000 0.04076 0.04077 -1.19634 D54 1.37448 0.00039 0.00000 0.03877 0.03878 1.41326 Item Value Threshold Converged? Maximum Force 0.009550 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.123815 0.001800 NO RMS Displacement 0.024082 0.001200 NO Predicted change in Energy=-3.780165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754227 -0.701523 0.484560 2 6 0 -0.787878 0.756418 0.410890 3 6 0 -1.984078 1.384557 -0.136175 4 6 0 -3.046257 0.648935 -0.541244 5 6 0 -3.012030 -0.796844 -0.468596 6 6 0 -1.917865 -1.437179 0.007095 7 6 0 0.421370 -1.341805 0.792767 8 6 0 0.357622 1.479615 0.637731 9 1 0 -1.993756 2.473011 -0.191385 10 1 0 -3.947627 1.117688 -0.934748 11 1 0 -3.889605 -1.344784 -0.810284 12 1 0 -1.877003 -2.524884 0.063938 13 1 0 0.552850 -2.402396 0.618259 14 1 0 1.113461 1.207997 1.368296 15 16 0 1.620450 -0.002747 -0.749863 16 8 0 1.112603 -0.123692 -2.074327 17 8 0 2.975832 0.042299 -0.311889 18 1 0 1.150042 -0.952953 1.498303 19 1 0 0.439602 2.517984 0.338763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460189 0.000000 3 C 2.499915 1.457647 0.000000 4 C 2.851213 2.453241 1.354048 0.000000 5 C 2.452604 2.851836 2.434276 1.448008 0.000000 6 C 1.457126 2.500358 2.826147 2.434300 1.354070 7 C 1.373674 2.451662 3.752620 4.215100 3.698141 8 C 2.452964 1.373550 2.468101 3.696810 4.214354 9 H 3.474334 2.182560 1.089896 2.134809 3.435939 10 H 3.939768 3.453299 2.136461 1.089515 2.181301 11 H 3.452680 3.940435 3.396287 2.181407 1.089554 12 H 2.182245 3.474696 3.916023 3.436063 2.134947 13 H 2.149254 3.437827 4.620193 4.858872 4.058006 14 H 2.813453 2.176152 3.448094 4.611090 4.940975 15 S 2.766077 2.779158 3.910734 4.716605 4.708457 16 O 3.219759 3.250034 3.952300 4.499268 4.477064 17 O 3.885993 3.898446 5.141326 6.056910 6.048405 18 H 2.171896 2.803560 4.237709 4.933023 4.606072 19 H 3.436817 2.148260 2.717433 4.052032 4.853212 6 7 8 9 10 6 C 0.000000 7 C 2.469493 0.000000 8 C 3.752763 2.826395 0.000000 9 H 3.915959 4.621061 2.683886 0.000000 10 H 3.396226 5.302975 4.597701 2.491405 0.000000 11 H 2.136446 4.599379 5.302162 4.307300 2.466299 12 H 1.089955 2.685774 4.621558 5.005774 4.307342 13 H 2.722058 1.082863 3.886966 5.559704 5.920905 14 H 4.247207 2.704018 1.085723 3.699684 5.561185 15 S 3.892333 2.368665 2.391140 4.416306 5.682697 16 O 3.904011 3.190898 3.239730 4.465176 5.333441 17 O 5.122390 3.108260 3.134116 5.533506 7.034110 18 H 3.445319 1.086254 2.699241 4.947296 6.016105 19 H 4.616380 3.886440 1.083656 2.490845 4.778121 11 12 13 14 15 11 H 0.000000 12 H 2.491479 0.000000 13 H 4.784839 2.495287 0.000000 14 H 6.024415 4.957684 3.729850 0.000000 15 S 5.671457 4.388123 2.961392 2.491895 0.000000 16 O 5.301977 4.390403 3.571531 3.691213 1.423637 17 O 7.021867 5.502879 3.565466 2.765918 1.425100 18 H 5.557080 3.700184 1.797776 2.165167 2.485644 19 H 5.914670 5.556321 4.929612 1.797245 2.988912 16 17 18 19 16 O 0.000000 17 O 2.570090 0.000000 18 H 3.667801 2.756961 0.000000 19 H 3.640657 3.603446 3.727823 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650100 -0.706173 -0.672598 2 6 0 0.663576 0.753513 -0.636714 3 6 0 1.812324 1.410458 -0.025539 4 6 0 2.851259 0.698822 0.472088 5 6 0 2.837012 -0.748687 0.436851 6 6 0 1.785208 -1.414686 -0.095749 7 6 0 -0.494582 -1.368652 -1.043817 8 6 0 -0.470740 1.456459 -0.962037 9 1 0 1.806964 2.500032 0.000390 10 1 0 3.718222 1.188785 0.914077 11 1 0 3.694280 -1.276650 0.853353 12 1 0 1.759567 -2.503934 -0.125486 13 1 0 -0.626983 -2.425745 -0.849863 14 1 0 -1.171116 1.156349 -1.735472 15 16 0 -1.811721 -0.003697 0.374849 16 8 0 -1.395994 -0.083196 1.734112 17 8 0 -3.133755 0.013224 -0.156987 18 1 0 -1.176379 -1.007580 -1.808493 19 1 0 -0.583969 2.501340 -0.698001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976534 0.7020616 0.6562559 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7205232509 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= 0.999970 -0.007322 0.002410 0.001096 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402390649180E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.001073543 -0.001420002 0.000639440 2 6 0.001933415 0.001785838 -0.000879592 3 6 -0.000088608 0.000596400 -0.000003575 4 6 -0.000421145 0.000274682 -0.000263550 5 6 -0.000543307 -0.000274695 -0.000046334 6 6 -0.000026787 -0.000665441 0.000015390 7 6 -0.001274378 0.000462899 0.001400314 8 6 -0.001557506 -0.000241104 0.000805712 9 1 0.000136164 0.000065596 0.000075107 10 1 -0.000133997 -0.000139078 -0.000014427 11 1 -0.000125896 0.000136039 -0.000068506 12 1 0.000192494 -0.000044553 -0.000018588 13 1 -0.000226849 -0.000262931 -0.000148765 14 1 0.000240979 -0.000047741 -0.000471722 15 16 0.000521332 -0.000429626 -0.000869013 16 8 0.000208978 0.000352839 -0.000219498 17 8 -0.000121264 0.000199115 0.000127266 18 1 0.000539348 -0.000335527 -0.000268407 19 1 -0.000326516 -0.000012711 0.000208747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933415 RMS 0.000626992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385667 RMS 0.000299973 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00538 0.00720 0.01109 0.01157 Eigenvalues --- 0.01286 0.01432 0.01838 0.02002 0.02327 Eigenvalues --- 0.02610 0.02714 0.02762 0.02962 0.03358 Eigenvalues --- 0.03563 0.03630 0.03944 0.04837 0.05183 Eigenvalues --- 0.05574 0.05772 0.05993 0.07121 0.10377 Eigenvalues --- 0.10555 0.10914 0.11320 0.11454 0.11783 Eigenvalues --- 0.15033 0.15458 0.16055 0.25575 0.25700 Eigenvalues --- 0.26163 0.26329 0.26925 0.27050 0.27726 Eigenvalues --- 0.28135 0.32859 0.36653 0.39480 0.48783 Eigenvalues --- 0.49375 0.51388 0.52136 0.53359 0.53961 Eigenvalues --- 0.72083 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.69354 0.41569 0.25643 0.25518 -0.18732 A28 D14 A31 D10 D13 1 -0.16746 -0.16341 -0.15196 -0.12677 -0.10287 RFO step: Lambda0=3.728485484D-05 Lambda=-1.11408061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01439669 RMS(Int)= 0.00010695 Iteration 2 RMS(Cart)= 0.00011984 RMS(Int)= 0.00002164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75936 0.00133 0.00000 0.00156 0.00156 2.76091 R2 2.75357 0.00059 0.00000 0.00032 0.00031 2.75388 R3 2.59587 -0.00073 0.00000 0.00063 0.00060 2.59647 R4 2.75455 0.00056 0.00000 -0.00004 -0.00004 2.75451 R5 2.59563 -0.00139 0.00000 -0.00395 -0.00393 2.59170 R6 2.55878 0.00075 0.00000 0.00162 0.00162 2.56040 R7 2.05960 0.00006 0.00000 0.00008 0.00008 2.05969 R8 2.73634 0.00059 0.00000 -0.00003 -0.00002 2.73631 R9 2.05889 0.00006 0.00000 0.00007 0.00007 2.05895 R10 2.55882 0.00082 0.00000 0.00214 0.00213 2.56096 R11 2.05896 0.00005 0.00000 0.00000 0.00000 2.05896 R12 2.05972 0.00005 0.00000 0.00001 0.00001 2.05973 R13 2.04632 0.00025 0.00000 0.00197 0.00197 2.04829 R14 4.47613 0.00092 0.00000 -0.00112 -0.00111 4.47502 R15 2.05272 0.00007 0.00000 -0.00091 -0.00091 2.05181 R16 2.05172 -0.00014 0.00000 -0.00056 -0.00056 2.05116 R17 4.51860 0.00054 0.00000 -0.02600 -0.02601 4.49259 R18 2.04781 -0.00009 0.00000 0.00089 0.00089 2.04870 R19 2.69028 0.00010 0.00000 -0.00031 -0.00031 2.68997 R20 2.69305 -0.00007 0.00000 0.00032 0.00032 2.69337 A1 2.05913 -0.00005 0.00000 -0.00089 -0.00086 2.05827 A2 2.09028 0.00005 0.00000 0.00261 0.00254 2.09282 A3 2.11956 0.00000 0.00000 -0.00232 -0.00229 2.11727 A4 2.05795 -0.00001 0.00000 0.00099 0.00096 2.05891 A5 2.09227 0.00006 0.00000 0.00039 0.00032 2.09258 A6 2.11704 0.00000 0.00000 0.00150 0.00147 2.11851 A7 2.11988 -0.00004 0.00000 -0.00036 -0.00035 2.11953 A8 2.04503 -0.00014 0.00000 -0.00109 -0.00110 2.04393 A9 2.11816 0.00018 0.00000 0.00144 0.00143 2.11959 A10 2.10469 0.00008 0.00000 -0.00010 -0.00009 2.10460 A11 2.12150 0.00015 0.00000 0.00162 0.00162 2.12313 A12 2.05698 -0.00023 0.00000 -0.00152 -0.00152 2.05546 A13 2.10470 0.00008 0.00000 0.00012 0.00012 2.10481 A14 2.05710 -0.00023 0.00000 -0.00168 -0.00167 2.05542 A15 2.12139 0.00016 0.00000 0.00155 0.00155 2.12294 A16 2.11960 -0.00006 0.00000 0.00016 0.00014 2.11974 A17 2.04519 -0.00014 0.00000 -0.00139 -0.00138 2.04381 A18 2.11827 0.00020 0.00000 0.00123 0.00124 2.11951 A19 2.12266 -0.00013 0.00000 -0.00833 -0.00829 2.11437 A20 1.59441 -0.00021 0.00000 0.00124 0.00119 1.59560 A21 2.15671 0.00030 0.00000 0.00985 0.00983 2.16653 A22 1.96847 0.00016 0.00000 0.00223 0.00222 1.97069 A23 1.95394 -0.00010 0.00000 -0.00076 -0.00076 1.95317 A24 1.45157 -0.00006 0.00000 -0.00276 -0.00272 1.44885 A25 2.16516 0.00012 0.00000 0.00504 0.00503 2.17020 A26 1.58899 -0.00003 0.00000 0.00181 0.00181 1.59081 A27 2.12004 -0.00013 0.00000 -0.00520 -0.00522 2.11482 A28 1.43813 -0.00014 0.00000 -0.00238 -0.00239 1.43575 A29 1.95270 0.00003 0.00000 -0.00152 -0.00152 1.95119 A30 1.97575 0.00015 0.00000 0.00752 0.00754 1.98329 A31 1.27153 -0.00010 0.00000 0.00628 0.00624 1.27777 A32 1.95766 0.00033 0.00000 0.01487 0.01486 1.97252 A33 1.87463 -0.00006 0.00000 -0.01177 -0.01176 1.86286 A34 1.98685 -0.00011 0.00000 0.00399 0.00387 1.99072 A35 1.88005 -0.00001 0.00000 -0.00969 -0.00966 1.87039 A36 2.24962 -0.00005 0.00000 -0.00064 -0.00063 2.24899 D1 -0.00015 0.00010 0.00000 0.00239 0.00238 0.00223 D2 -2.95341 -0.00018 0.00000 -0.01460 -0.01461 -2.96802 D3 2.96370 0.00014 0.00000 -0.00157 -0.00158 2.96212 D4 0.01044 -0.00013 0.00000 -0.01855 -0.01857 -0.00812 D5 -0.02155 -0.00006 0.00000 -0.00448 -0.00447 -0.02602 D6 3.13688 -0.00006 0.00000 -0.00471 -0.00471 3.13217 D7 -2.98226 -0.00011 0.00000 -0.00099 -0.00098 -2.98324 D8 0.17617 -0.00010 0.00000 -0.00122 -0.00122 0.17495 D9 -2.87107 0.00000 0.00000 0.01989 0.01988 -2.85119 D10 -0.81160 0.00000 0.00000 0.02055 0.02052 -0.79108 D11 0.63172 -0.00023 0.00000 0.01745 0.01743 0.64916 D12 0.08647 0.00004 0.00000 0.01597 0.01596 0.10243 D13 2.14594 0.00004 0.00000 0.01663 0.01660 2.16254 D14 -2.69392 -0.00019 0.00000 0.01353 0.01351 -2.68041 D15 0.02250 -0.00009 0.00000 -0.00078 -0.00077 0.02173 D16 -3.13503 -0.00011 0.00000 -0.00182 -0.00182 -3.13685 D17 2.97294 0.00019 0.00000 0.01633 0.01635 2.98929 D18 -0.18459 0.00017 0.00000 0.01529 0.01530 -0.16928 D19 -0.63409 0.00047 0.00000 0.01036 0.01035 -0.62374 D20 0.78878 0.00026 0.00000 0.00830 0.00829 0.79707 D21 2.85242 0.00038 0.00000 0.01694 0.01694 2.86936 D22 2.70235 0.00018 0.00000 -0.00715 -0.00716 2.69519 D23 -2.15796 -0.00002 0.00000 -0.00921 -0.00923 -2.16719 D24 -0.09432 0.00009 0.00000 -0.00057 -0.00058 -0.09490 D25 -0.02367 0.00004 0.00000 0.00098 0.00098 -0.02268 D26 3.12334 0.00000 0.00000 -0.00115 -0.00116 3.12218 D27 3.13453 0.00007 0.00000 0.00208 0.00209 3.13662 D28 -0.00165 0.00002 0.00000 -0.00005 -0.00005 -0.00170 D29 0.00137 -0.00001 0.00000 -0.00300 -0.00300 -0.00163 D30 -3.13718 0.00000 0.00000 -0.00212 -0.00212 -3.13931 D31 3.13774 0.00004 0.00000 -0.00093 -0.00093 3.13681 D32 -0.00081 0.00004 0.00000 -0.00006 -0.00006 -0.00086 D33 0.02154 0.00002 0.00000 0.00477 0.00477 0.02631 D34 -3.13760 0.00001 0.00000 0.00499 0.00500 -3.13260 D35 -3.12321 0.00001 0.00000 0.00386 0.00386 -3.11935 D36 0.00084 0.00000 0.00000 0.00408 0.00408 0.00492 D37 0.88662 -0.00002 0.00000 -0.00932 -0.00933 0.87729 D38 -1.02155 0.00019 0.00000 -0.01299 -0.01304 -1.03458 D39 2.69676 -0.00005 0.00000 -0.01535 -0.01537 2.68139 D40 3.07459 -0.00022 0.00000 -0.01737 -0.01737 3.05722 D41 1.16642 -0.00001 0.00000 -0.02104 -0.02108 1.14534 D42 -1.39846 -0.00025 0.00000 -0.02340 -0.02341 -1.42187 D43 -1.27162 -0.00036 0.00000 -0.01924 -0.01923 -1.29085 D44 3.10340 -0.00014 0.00000 -0.02290 -0.02294 3.08046 D45 0.53851 -0.00038 0.00000 -0.02527 -0.02526 0.51325 D46 -0.88247 -0.00017 0.00000 0.00154 0.00153 -0.88094 D47 0.98813 0.00018 0.00000 0.01960 0.01961 1.00774 D48 -2.68546 -0.00008 0.00000 0.01028 0.01029 -2.67517 D49 1.28587 -0.00003 0.00000 0.00653 0.00652 1.29238 D50 -3.12671 0.00032 0.00000 0.02458 0.02460 -3.10212 D51 -0.51712 0.00006 0.00000 0.01526 0.01527 -0.50185 D52 -3.06694 -0.00006 0.00000 0.00404 0.00402 -3.06292 D53 -1.19634 0.00029 0.00000 0.02210 0.02210 -1.17424 D54 1.41326 0.00003 0.00000 0.01278 0.01277 1.42603 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.067060 0.001800 NO RMS Displacement 0.014394 0.001200 NO Predicted change in Energy=-3.762538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753807 -0.702887 0.481426 2 6 0 -0.784124 0.755355 0.396745 3 6 0 -1.981881 1.383771 -0.146530 4 6 0 -3.049571 0.648112 -0.539742 5 6 0 -3.019423 -0.797163 -0.456306 6 6 0 -1.922213 -1.438174 0.014652 7 6 0 0.421291 -1.347291 0.784316 8 6 0 0.358415 1.477489 0.629251 9 1 0 -1.987683 2.471985 -0.207540 10 1 0 -3.953343 1.115337 -0.929637 11 1 0 -3.902389 -1.343224 -0.786940 12 1 0 -1.881525 -2.525670 0.075622 13 1 0 0.543815 -2.407661 0.596006 14 1 0 1.113781 1.209639 1.361252 15 16 0 1.625062 0.005258 -0.741903 16 8 0 1.145120 -0.100586 -2.077839 17 8 0 2.971401 0.050794 -0.276403 18 1 0 1.156558 -0.973615 1.490466 19 1 0 0.434018 2.518230 0.335194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461013 0.000000 3 C 2.501327 1.457627 0.000000 4 C 2.852808 2.453723 1.354907 0.000000 5 C 2.453823 2.852117 2.434939 1.447995 0.000000 6 C 1.457292 2.500563 2.827174 2.435339 1.355200 7 C 1.373992 2.454457 3.755051 4.216829 3.698689 8 C 2.452127 1.371471 2.467307 3.697131 4.214530 9 H 3.475189 2.181865 1.089939 2.136464 3.437107 10 H 3.941328 3.454392 2.138218 1.089551 2.180345 11 H 3.454324 3.940650 3.396318 2.180326 1.089555 12 H 2.181504 3.474555 3.917033 3.437425 2.136702 13 H 2.145508 3.436247 4.615783 4.851813 4.049411 14 H 2.814202 2.176854 3.447731 4.611138 4.941068 15 S 2.767133 2.768274 3.907020 4.722957 4.721937 16 O 3.243228 3.252412 3.963762 4.530091 4.523053 17 O 3.875502 3.879884 5.131150 6.056256 6.053212 18 H 2.177372 2.819895 4.252860 4.944013 4.610844 19 H 3.436263 2.143685 2.712125 4.049475 4.852274 6 7 8 9 10 6 C 0.000000 7 C 2.468330 0.000000 8 C 3.752344 2.829732 0.000000 9 H 3.917015 4.623182 2.682055 0.000000 10 H 3.396703 5.304677 4.599189 2.495143 0.000000 11 H 2.138378 4.600334 5.302496 4.307856 2.463226 12 H 1.089963 2.682123 4.620510 5.006796 4.308121 13 H 2.712779 1.083908 3.889713 5.555638 5.912997 14 H 4.247530 2.711142 1.085425 3.697798 5.561727 15 S 3.903721 2.368079 2.377377 4.407065 5.690881 16 O 3.946668 3.204705 3.230722 4.464370 5.365739 17 O 5.123397 3.095614 3.111810 5.519006 7.036480 18 H 3.445675 1.085771 2.717836 4.964035 6.027579 19 H 4.616027 3.891545 1.084125 2.482204 4.776698 11 12 13 14 15 11 H 0.000000 12 H 2.495212 0.000000 13 H 4.776431 2.483345 0.000000 14 H 6.024433 4.957543 3.741032 0.000000 15 S 5.689740 4.401147 2.963321 2.476934 0.000000 16 O 5.356110 4.436102 3.582402 3.680356 1.423473 17 O 7.032277 5.505723 3.563463 2.734152 1.425269 18 H 5.560228 3.693319 1.797777 2.187493 2.482168 19 H 5.913918 5.556081 4.934012 1.796464 2.982239 16 17 18 19 16 O 0.000000 17 O 2.569707 0.000000 18 H 3.673570 2.732196 0.000000 19 H 3.631335 3.591741 3.748293 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653325 -0.721567 -0.653198 2 6 0 0.657754 0.739338 -0.636028 3 6 0 1.806963 1.412510 -0.043716 4 6 0 2.855395 0.714101 0.455071 5 6 0 2.850871 -0.733793 0.438538 6 6 0 1.797212 -1.414482 -0.074327 7 6 0 -0.489438 -1.399156 -1.003656 8 6 0 -0.476108 1.430438 -0.979059 9 1 0 1.793637 2.502326 -0.034214 10 1 0 3.723995 1.214174 0.882366 11 1 0 3.716682 -1.248871 0.853503 12 1 0 1.775725 -2.504168 -0.086176 13 1 0 -0.609919 -2.451554 -0.773878 14 1 0 -1.176095 1.116115 -1.746762 15 16 0 -1.812871 0.002259 0.371974 16 8 0 -1.423650 -0.033261 1.740741 17 8 0 -3.124866 0.003312 -0.184856 18 1 0 -1.179954 -1.071196 -1.774714 19 1 0 -0.585868 2.482286 -0.740536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0031984 0.7007797 0.6542787 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6720620385 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= 0.999943 0.010585 0.000850 -0.001074 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401427713126E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 0.000500365 -0.000122375 -0.000435797 2 6 -0.001204572 -0.001003047 0.000704069 3 6 -0.000438802 -0.000088246 -0.000382050 4 6 0.000225819 0.000379565 0.000227436 5 6 0.000479752 -0.000486428 0.000197481 6 6 -0.000646722 0.000079195 -0.000416799 7 6 -0.000809649 0.000119593 0.000342705 8 6 0.000750297 0.001406786 0.000389257 9 1 -0.000016302 -0.000022890 -0.000049532 10 1 0.000032780 0.000022143 0.000007510 11 1 0.000048579 -0.000028702 -0.000021337 12 1 -0.000077685 0.000015683 0.000013508 13 1 -0.000020437 -0.000137260 0.000339144 14 1 0.000102332 -0.000009320 0.000187109 15 16 0.000485473 -0.000674570 -0.000632215 16 8 0.000029111 0.000241239 -0.000219969 17 8 0.000211767 0.000203483 -0.000038912 18 1 0.000176218 0.000059488 -0.000208262 19 1 0.000171675 0.000045664 -0.000003346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406786 RMS 0.000422522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516625 RMS 0.000215281 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03728 0.00309 0.00784 0.00986 0.01147 Eigenvalues --- 0.01250 0.01449 0.01857 0.01958 0.02338 Eigenvalues --- 0.02623 0.02715 0.02763 0.02963 0.03348 Eigenvalues --- 0.03519 0.03601 0.04036 0.04630 0.05143 Eigenvalues --- 0.05591 0.05819 0.06002 0.07129 0.10283 Eigenvalues --- 0.10585 0.10914 0.11303 0.11459 0.11779 Eigenvalues --- 0.15043 0.15466 0.16081 0.25574 0.25701 Eigenvalues --- 0.26166 0.26332 0.26899 0.27058 0.27726 Eigenvalues --- 0.28135 0.33039 0.36769 0.39354 0.48792 Eigenvalues --- 0.49376 0.51390 0.52160 0.53365 0.53962 Eigenvalues --- 0.72244 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.65150 0.47172 0.26300 0.23419 -0.18667 A28 D14 A31 D51 A24 1 -0.16753 -0.15012 -0.14579 0.14347 -0.09011 RFO step: Lambda0=1.557985355D-05 Lambda=-3.39345781D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00420296 RMS(Int)= 0.00001643 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76091 -0.00005 0.00000 -0.00072 -0.00072 2.76019 R2 2.75388 0.00032 0.00000 0.00041 0.00041 2.75429 R3 2.59647 -0.00023 0.00000 -0.00053 -0.00053 2.59594 R4 2.75451 0.00025 0.00000 -0.00017 -0.00017 2.75434 R5 2.59170 0.00152 0.00000 0.00575 0.00575 2.59745 R6 2.56040 -0.00036 0.00000 -0.00031 -0.00031 2.56009 R7 2.05969 -0.00002 0.00000 -0.00011 -0.00011 2.05958 R8 2.73631 0.00024 0.00000 0.00040 0.00040 2.73672 R9 2.05895 -0.00002 0.00000 -0.00003 -0.00003 2.05892 R10 2.56096 -0.00061 0.00000 -0.00099 -0.00099 2.55997 R11 2.05896 -0.00002 0.00000 0.00001 0.00001 2.05897 R12 2.05973 -0.00002 0.00000 -0.00013 -0.00013 2.05960 R13 2.04829 0.00007 0.00000 0.00045 0.00045 2.04874 R14 4.47502 0.00064 0.00000 -0.00205 -0.00205 4.47297 R15 2.05181 0.00000 0.00000 0.00035 0.00035 2.05216 R16 2.05116 0.00020 0.00000 0.00064 0.00064 2.05179 R17 4.49259 0.00075 0.00000 -0.01461 -0.01461 4.47798 R18 2.04870 0.00006 0.00000 -0.00029 -0.00029 2.04841 R19 2.68997 0.00018 0.00000 0.00044 0.00044 2.69041 R20 2.69337 0.00019 0.00000 0.00027 0.00027 2.69364 A1 2.05827 -0.00001 0.00000 0.00074 0.00074 2.05901 A2 2.09282 0.00005 0.00000 -0.00158 -0.00158 2.09124 A3 2.11727 -0.00003 0.00000 0.00147 0.00147 2.11874 A4 2.05891 -0.00008 0.00000 -0.00013 -0.00014 2.05877 A5 2.09258 -0.00007 0.00000 -0.00059 -0.00061 2.09197 A6 2.11851 0.00014 0.00000 -0.00025 -0.00025 2.11826 A7 2.11953 -0.00003 0.00000 -0.00042 -0.00042 2.11912 A8 2.04393 0.00005 0.00000 0.00027 0.00027 2.04421 A9 2.11959 -0.00002 0.00000 0.00014 0.00014 2.11973 A10 2.10460 0.00006 0.00000 0.00035 0.00034 2.10494 A11 2.12313 -0.00007 0.00000 -0.00022 -0.00022 2.12290 A12 2.05546 0.00000 0.00000 -0.00013 -0.00013 2.05533 A13 2.10481 0.00006 0.00000 0.00016 0.00016 2.10497 A14 2.05542 0.00002 0.00000 -0.00010 -0.00010 2.05532 A15 2.12294 -0.00007 0.00000 -0.00006 -0.00006 2.12288 A16 2.11974 0.00000 0.00000 -0.00072 -0.00072 2.11903 A17 2.04381 0.00007 0.00000 0.00045 0.00045 2.04426 A18 2.11951 -0.00007 0.00000 0.00026 0.00026 2.11977 A19 2.11437 -0.00014 0.00000 -0.00006 -0.00006 2.11431 A20 1.59560 0.00020 0.00000 -0.00238 -0.00238 1.59322 A21 2.16653 0.00016 0.00000 0.00145 0.00145 2.16798 A22 1.97069 0.00006 0.00000 0.00713 0.00713 1.97782 A23 1.95317 -0.00003 0.00000 -0.00234 -0.00234 1.95083 A24 1.44885 -0.00017 0.00000 -0.00123 -0.00123 1.44762 A25 2.17020 -0.00012 0.00000 -0.00305 -0.00309 2.16711 A26 1.59081 -0.00015 0.00000 0.00137 0.00137 1.59218 A27 2.11482 0.00021 0.00000 0.00022 0.00021 2.11503 A28 1.43575 0.00011 0.00000 0.00967 0.00969 1.44543 A29 1.95119 -0.00007 0.00000 0.00031 0.00031 1.95150 A30 1.98329 -0.00004 0.00000 -0.00399 -0.00399 1.97930 A31 1.27777 -0.00009 0.00000 0.00191 0.00191 1.27968 A32 1.97252 0.00009 0.00000 0.00240 0.00240 1.97492 A33 1.86286 0.00017 0.00000 0.00279 0.00279 1.86565 A34 1.99072 0.00007 0.00000 -0.00371 -0.00372 1.98700 A35 1.87039 -0.00013 0.00000 0.00124 0.00123 1.87162 A36 2.24899 -0.00010 0.00000 -0.00226 -0.00227 2.24672 D1 0.00223 -0.00007 0.00000 -0.00057 -0.00057 0.00166 D2 -2.96802 0.00001 0.00000 0.00576 0.00576 -2.96226 D3 2.96212 0.00000 0.00000 0.00344 0.00344 2.96556 D4 -0.00812 0.00008 0.00000 0.00977 0.00977 0.00164 D5 -0.02602 0.00004 0.00000 0.00056 0.00056 -0.02546 D6 3.13217 0.00005 0.00000 0.00076 0.00076 3.13293 D7 -2.98324 -0.00004 0.00000 -0.00318 -0.00318 -2.98642 D8 0.17495 -0.00003 0.00000 -0.00297 -0.00297 0.17198 D9 -2.85119 -0.00027 0.00000 -0.01145 -0.01145 -2.86264 D10 -0.79108 -0.00011 0.00000 -0.00444 -0.00444 -0.79552 D11 0.64916 -0.00020 0.00000 -0.00764 -0.00764 0.64151 D12 0.10243 -0.00019 0.00000 -0.00740 -0.00740 0.09504 D13 2.16254 -0.00003 0.00000 -0.00039 -0.00038 2.16216 D14 -2.68041 -0.00012 0.00000 -0.00359 -0.00359 -2.68400 D15 0.02173 0.00008 0.00000 0.00165 0.00165 0.02337 D16 -3.13685 0.00007 0.00000 0.00177 0.00177 -3.13508 D17 2.98929 -0.00003 0.00000 -0.00481 -0.00482 2.98447 D18 -0.16928 -0.00004 0.00000 -0.00469 -0.00470 -0.17398 D19 -0.62374 -0.00006 0.00000 -0.01769 -0.01768 -0.64142 D20 0.79707 -0.00002 0.00000 -0.00476 -0.00476 0.79231 D21 2.86936 -0.00010 0.00000 -0.00860 -0.00860 2.86076 D22 2.69519 0.00004 0.00000 -0.01114 -0.01114 2.68405 D23 -2.16719 0.00008 0.00000 0.00178 0.00178 -2.16541 D24 -0.09490 0.00001 0.00000 -0.00206 -0.00206 -0.09696 D25 -0.02268 -0.00006 0.00000 -0.00262 -0.00262 -0.02531 D26 3.12218 -0.00002 0.00000 -0.00132 -0.00132 3.12086 D27 3.13662 -0.00004 0.00000 -0.00275 -0.00275 3.13387 D28 -0.00170 0.00000 0.00000 -0.00145 -0.00145 -0.00314 D29 -0.00163 0.00002 0.00000 0.00256 0.00256 0.00093 D30 -3.13931 0.00003 0.00000 0.00311 0.00311 -3.13620 D31 3.13681 -0.00002 0.00000 0.00130 0.00130 3.13812 D32 -0.00086 -0.00001 0.00000 0.00185 0.00185 0.00099 D33 0.02631 -0.00001 0.00000 -0.00151 -0.00151 0.02481 D34 -3.13260 -0.00002 0.00000 -0.00172 -0.00172 -3.13432 D35 -3.11935 -0.00002 0.00000 -0.00208 -0.00207 -3.12142 D36 0.00492 -0.00003 0.00000 -0.00229 -0.00229 0.00264 D37 0.87729 0.00022 0.00000 0.00383 0.00383 0.88113 D38 -1.03458 0.00018 0.00000 0.00767 0.00767 -1.02691 D39 2.68139 0.00002 0.00000 0.00495 0.00495 2.68634 D40 3.05722 0.00018 0.00000 0.00482 0.00482 3.06204 D41 1.14534 0.00015 0.00000 0.00865 0.00865 1.15400 D42 -1.42187 -0.00002 0.00000 0.00594 0.00594 -1.41593 D43 -1.29085 0.00008 0.00000 0.00199 0.00199 -1.28886 D44 3.08046 0.00004 0.00000 0.00582 0.00582 3.08628 D45 0.51325 -0.00012 0.00000 0.00311 0.00310 0.51635 D46 -0.88094 0.00017 0.00000 0.00098 0.00098 -0.87997 D47 1.00774 0.00023 0.00000 0.00498 0.00497 1.01272 D48 -2.67517 -0.00002 0.00000 -0.00219 -0.00220 -2.67737 D49 1.29238 0.00006 0.00000 -0.00299 -0.00297 1.28941 D50 -3.10212 0.00012 0.00000 0.00102 0.00103 -3.10109 D51 -0.50185 -0.00013 0.00000 -0.00616 -0.00614 -0.50799 D52 -3.06292 0.00003 0.00000 0.00130 0.00130 -3.06162 D53 -1.17424 0.00009 0.00000 0.00531 0.00530 -1.16894 D54 1.42603 -0.00016 0.00000 -0.00187 -0.00187 1.42416 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.020294 0.001800 NO RMS Displacement 0.004204 0.001200 NO Predicted change in Energy=-9.205117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754005 -0.704133 0.480068 2 6 0 -0.784252 0.753895 0.398298 3 6 0 -1.981572 1.383174 -0.144692 4 6 0 -3.049180 0.647883 -0.538254 5 6 0 -3.018429 -0.797809 -0.458644 6 6 0 -1.922005 -1.439498 0.011722 7 6 0 0.420704 -1.346883 0.786691 8 6 0 0.362768 1.476079 0.626503 9 1 0 -1.987068 2.471356 -0.205283 10 1 0 -3.953219 1.115638 -0.926848 11 1 0 -3.900580 -1.343335 -0.792333 12 1 0 -1.881369 -2.527000 0.071343 13 1 0 0.542127 -2.409075 0.606745 14 1 0 1.112709 1.211875 1.365871 15 16 0 1.621343 0.005493 -0.740462 16 8 0 1.138285 -0.093973 -2.076013 17 8 0 2.969896 0.052018 -0.281064 18 1 0 1.156568 -0.970968 1.491315 19 1 0 0.440784 2.514963 0.327130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460632 0.000000 3 C 2.500819 1.457534 0.000000 4 C 2.851798 2.453215 1.354744 0.000000 5 C 2.453073 2.851961 2.435226 1.448208 0.000000 6 C 1.457509 2.500979 2.827630 2.435191 1.354679 7 C 1.373713 2.452761 3.753880 4.216001 3.698645 8 C 2.453966 1.374512 2.469677 3.699184 4.216706 9 H 3.474749 2.181914 1.089882 2.136353 3.437344 10 H 3.940297 3.453870 2.137928 1.089535 2.180442 11 H 3.453768 3.940491 3.396451 2.180455 1.089558 12 H 2.181936 3.474886 3.917419 3.437334 2.136326 13 H 2.145421 3.436148 4.616803 4.853194 4.050776 14 H 2.817864 2.178166 3.447567 4.611410 4.943074 15 S 2.763249 2.764737 3.903069 4.718828 4.717224 16 O 3.238303 3.246112 3.955436 4.522158 4.515478 17 O 3.875374 3.879148 5.129094 6.053963 6.050931 18 H 2.178098 2.817200 4.250462 4.942483 4.611173 19 H 3.437076 2.146424 2.715027 4.051509 4.853664 6 7 8 9 10 6 C 0.000000 7 C 2.469299 0.000000 8 C 3.754828 2.828097 0.000000 9 H 3.917410 4.621724 2.684060 0.000000 10 H 3.396390 5.303906 4.601148 2.494870 0.000000 11 H 2.137875 4.600741 5.304557 4.307902 2.463212 12 H 1.089892 2.684015 4.622661 5.007120 4.307871 13 H 2.714052 1.084148 3.889342 5.556512 5.914697 14 H 4.251234 2.713220 1.085762 3.696409 5.561425 15 S 3.899884 2.366992 2.369647 4.403127 5.687082 16 O 3.941377 3.206209 3.220262 4.455152 5.357905 17 O 5.122601 3.097645 3.106242 5.516379 7.034048 18 H 3.447655 1.085957 2.714048 4.960896 6.025890 19 H 4.617360 3.889145 1.083970 2.485927 4.778894 11 12 13 14 15 11 H 0.000000 12 H 2.494837 0.000000 13 H 4.778165 2.484732 0.000000 14 H 6.026608 4.961803 3.743409 0.000000 15 S 5.684510 4.397902 2.968133 2.480061 0.000000 16 O 5.347793 4.432726 3.593368 3.681366 1.423705 17 O 7.029355 5.505478 3.569208 2.739855 1.425414 18 H 5.561335 3.696838 1.796707 2.186884 2.479984 19 H 5.914989 5.556906 4.933011 1.796804 2.971685 16 17 18 19 16 O 0.000000 17 O 2.568648 0.000000 18 H 3.673593 2.734225 0.000000 19 H 3.614989 3.582234 3.744247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652879 -0.724045 -0.650417 2 6 0 0.656057 0.736545 -0.639745 3 6 0 1.804446 1.413105 -0.049937 4 6 0 2.853640 0.717307 0.450451 5 6 0 2.849631 -0.730867 0.441281 6 6 0 1.797157 -1.414452 -0.068783 7 6 0 -0.488770 -1.402104 -1.002497 8 6 0 -0.483368 1.425898 -0.980015 9 1 0 1.789811 2.502870 -0.043551 10 1 0 3.722291 1.219727 0.874839 11 1 0 3.715078 -1.243430 0.860111 12 1 0 1.776661 -2.504124 -0.076588 13 1 0 -0.606462 -2.456255 -0.778245 14 1 0 -1.177522 1.112398 -1.753803 15 16 0 -1.809891 0.001370 0.371386 16 8 0 -1.417020 -0.024000 1.739575 17 8 0 -3.124757 0.001049 -0.179007 18 1 0 -1.180654 -1.074402 -1.772699 19 1 0 -0.596768 2.476589 -0.738809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044997 0.7018128 0.6551304 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7436458793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001631 -0.000406 -0.000348 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400744772270E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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 -0.000393310 0.000729293 0.000073006 2 6 0.000122980 -0.000069633 0.000164466 3 6 0.000249553 -0.000034991 -0.000015137 4 6 -0.000093291 -0.000122184 -0.000011709 5 6 -0.000155306 0.000166906 -0.000047783 6 6 0.000232568 0.000017165 0.000033308 7 6 0.000235435 -0.000297185 0.000133372 8 6 -0.000565868 -0.000317725 -0.000084036 9 1 -0.000018705 0.000001256 -0.000004986 10 1 0.000009080 0.000009222 -0.000003608 11 1 0.000001293 -0.000008262 0.000007061 12 1 -0.000006366 -0.000005058 -0.000010274 13 1 0.000074641 0.000011544 0.000039479 14 1 0.000046402 -0.000034803 -0.000028223 15 16 0.000041813 -0.000408640 0.000023516 16 8 0.000056080 0.000184470 -0.000197372 17 8 0.000199882 0.000156883 -0.000042799 18 1 -0.000033544 0.000017510 -0.000056563 19 1 -0.000003336 0.000004232 0.000028282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729293 RMS 0.000180422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466477 RMS 0.000104999 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03430 0.00341 0.00579 0.00907 0.01143 Eigenvalues --- 0.01246 0.01466 0.01858 0.01983 0.02352 Eigenvalues --- 0.02624 0.02716 0.02763 0.02963 0.03357 Eigenvalues --- 0.03457 0.03627 0.04049 0.04574 0.05184 Eigenvalues --- 0.05587 0.05813 0.06001 0.07084 0.10268 Eigenvalues --- 0.10665 0.10915 0.11304 0.11485 0.11827 Eigenvalues --- 0.15044 0.15464 0.16084 0.25574 0.25701 Eigenvalues --- 0.26183 0.26333 0.26914 0.27091 0.27726 Eigenvalues --- 0.28135 0.33032 0.37217 0.39460 0.48954 Eigenvalues --- 0.49377 0.51404 0.52216 0.53369 0.53961 Eigenvalues --- 0.72387 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.60939 0.49697 0.26414 0.22716 -0.20821 D14 A28 D51 A31 A24 1 -0.15973 -0.14925 0.14715 -0.13595 -0.10045 RFO step: Lambda0=6.256170042D-07 Lambda=-1.20155762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494471 RMS(Int)= 0.00002408 Iteration 2 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76019 -0.00047 0.00000 -0.00177 -0.00176 2.75843 R2 2.75429 -0.00008 0.00000 -0.00007 -0.00007 2.75422 R3 2.59594 0.00042 0.00000 0.00210 0.00210 2.59804 R4 2.75434 -0.00012 0.00000 -0.00048 -0.00048 2.75386 R5 2.59745 -0.00046 0.00000 -0.00160 -0.00160 2.59586 R6 2.56009 0.00006 0.00000 0.00027 0.00027 2.56036 R7 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R8 2.73672 -0.00013 0.00000 -0.00035 -0.00035 2.73637 R9 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R10 2.55997 0.00015 0.00000 0.00045 0.00045 2.56042 R11 2.05897 0.00000 0.00000 -0.00004 -0.00004 2.05892 R12 2.05960 0.00000 0.00000 -0.00004 -0.00004 2.05956 R13 2.04874 -0.00001 0.00000 -0.00040 -0.00040 2.04834 R14 4.47297 0.00013 0.00000 0.00762 0.00762 4.48059 R15 2.05216 -0.00005 0.00000 -0.00049 -0.00049 2.05167 R16 2.05179 0.00002 0.00000 0.00024 0.00024 2.05203 R17 4.47798 0.00016 0.00000 -0.01064 -0.01065 4.46734 R18 2.04841 0.00000 0.00000 0.00055 0.00055 2.04896 R19 2.69041 0.00015 0.00000 0.00043 0.00043 2.69084 R20 2.69364 0.00018 0.00000 0.00059 0.00059 2.69423 A1 2.05901 0.00001 0.00000 -0.00004 -0.00004 2.05898 A2 2.09124 -0.00002 0.00000 0.00128 0.00128 2.09251 A3 2.11874 0.00001 0.00000 -0.00116 -0.00116 2.11758 A4 2.05877 0.00009 0.00000 0.00061 0.00061 2.05938 A5 2.09197 -0.00005 0.00000 -0.00192 -0.00192 2.09005 A6 2.11826 -0.00005 0.00000 0.00090 0.00090 2.11916 A7 2.11912 0.00002 0.00000 -0.00026 -0.00026 2.11886 A8 2.04421 0.00001 0.00000 0.00039 0.00039 2.04460 A9 2.11973 -0.00003 0.00000 -0.00015 -0.00015 2.11959 A10 2.10494 -0.00007 0.00000 -0.00017 -0.00017 2.10477 A11 2.12290 0.00002 0.00000 -0.00012 -0.00012 2.12279 A12 2.05533 0.00005 0.00000 0.00029 0.00029 2.05562 A13 2.10497 -0.00006 0.00000 -0.00012 -0.00012 2.10485 A14 2.05532 0.00004 0.00000 0.00027 0.00027 2.05559 A15 2.12288 0.00002 0.00000 -0.00015 -0.00015 2.12273 A16 2.11903 0.00001 0.00000 -0.00013 -0.00013 2.11889 A17 2.04426 0.00000 0.00000 0.00039 0.00039 2.04465 A18 2.11977 -0.00002 0.00000 -0.00027 -0.00027 2.11951 A19 2.11431 0.00009 0.00000 0.00117 0.00117 2.11547 A20 1.59322 0.00006 0.00000 -0.00066 -0.00068 1.59254 A21 2.16798 -0.00009 0.00000 -0.00090 -0.00091 2.16708 A22 1.97782 -0.00007 0.00000 0.00514 0.00514 1.98296 A23 1.95083 -0.00001 0.00000 0.00013 0.00014 1.95097 A24 1.44762 -0.00003 0.00000 -0.00600 -0.00600 1.44162 A25 2.16711 0.00005 0.00000 0.00265 0.00262 2.16973 A26 1.59218 0.00027 0.00000 0.00580 0.00580 1.59797 A27 2.11503 -0.00009 0.00000 -0.00291 -0.00290 2.11213 A28 1.44543 -0.00012 0.00000 0.00461 0.00459 1.45002 A29 1.95150 0.00002 0.00000 -0.00162 -0.00161 1.94989 A30 1.97930 -0.00011 0.00000 -0.00445 -0.00445 1.97485 A31 1.27968 -0.00023 0.00000 -0.00032 -0.00032 1.27936 A32 1.97492 0.00021 0.00000 0.00945 0.00945 1.98437 A33 1.86565 0.00009 0.00000 -0.00030 -0.00030 1.86535 A34 1.98700 -0.00003 0.00000 -0.00605 -0.00605 1.98095 A35 1.87162 0.00007 0.00000 0.00100 0.00099 1.87261 A36 2.24672 -0.00013 0.00000 -0.00239 -0.00245 2.24427 D1 0.00166 -0.00002 0.00000 0.00028 0.00028 0.00193 D2 -2.96226 0.00000 0.00000 0.00269 0.00269 -2.95957 D3 2.96556 -0.00002 0.00000 0.00065 0.00065 2.96620 D4 0.00164 -0.00001 0.00000 0.00307 0.00306 0.00471 D5 -0.02546 -0.00001 0.00000 -0.00252 -0.00252 -0.02798 D6 3.13293 0.00000 0.00000 -0.00204 -0.00205 3.13089 D7 -2.98642 0.00001 0.00000 -0.00316 -0.00316 -2.98957 D8 0.17198 0.00001 0.00000 -0.00269 -0.00269 0.16929 D9 -2.86264 -0.00002 0.00000 -0.00425 -0.00425 -2.86689 D10 -0.79552 -0.00003 0.00000 0.00196 0.00196 -0.79356 D11 0.64151 -0.00001 0.00000 -0.00570 -0.00570 0.63581 D12 0.09504 -0.00003 0.00000 -0.00374 -0.00374 0.09130 D13 2.16216 -0.00004 0.00000 0.00248 0.00247 2.16463 D14 -2.68400 -0.00002 0.00000 -0.00519 -0.00519 -2.68919 D15 0.02337 0.00003 0.00000 0.00251 0.00251 0.02589 D16 -3.13508 0.00001 0.00000 0.00193 0.00193 -3.13314 D17 2.98447 0.00001 0.00000 -0.00024 -0.00025 2.98423 D18 -0.17398 -0.00001 0.00000 -0.00083 -0.00083 -0.17481 D19 -0.64142 0.00000 0.00000 -0.01082 -0.01083 -0.65225 D20 0.79231 0.00003 0.00000 -0.00148 -0.00148 0.79084 D21 2.86076 0.00006 0.00000 -0.00388 -0.00388 2.85688 D22 2.68405 0.00000 0.00000 -0.00828 -0.00829 2.67576 D23 -2.16541 0.00004 0.00000 0.00106 0.00107 -2.16434 D24 -0.09696 0.00006 0.00000 -0.00133 -0.00133 -0.09829 D25 -0.02531 -0.00001 0.00000 -0.00311 -0.00311 -0.02842 D26 3.12086 -0.00001 0.00000 -0.00258 -0.00258 3.11828 D27 3.13387 0.00000 0.00000 -0.00251 -0.00251 3.13136 D28 -0.00314 0.00001 0.00000 -0.00198 -0.00198 -0.00512 D29 0.00093 -0.00001 0.00000 0.00082 0.00082 0.00175 D30 -3.13620 0.00000 0.00000 0.00188 0.00188 -3.13432 D31 3.13812 -0.00001 0.00000 0.00031 0.00031 3.13843 D32 0.00099 0.00000 0.00000 0.00137 0.00137 0.00236 D33 0.02481 0.00002 0.00000 0.00204 0.00204 0.02685 D34 -3.13432 0.00001 0.00000 0.00155 0.00155 -3.13276 D35 -3.12142 0.00001 0.00000 0.00094 0.00094 -3.12048 D36 0.00264 0.00000 0.00000 0.00046 0.00046 0.00309 D37 0.88113 -0.00015 0.00000 -0.00255 -0.00255 0.87857 D38 -1.02691 -0.00001 0.00000 0.00580 0.00582 -1.02110 D39 2.68634 -0.00015 0.00000 -0.00149 -0.00150 2.68484 D40 3.06204 -0.00003 0.00000 0.00011 0.00011 3.06215 D41 1.15400 0.00011 0.00000 0.00846 0.00848 1.16247 D42 -1.41593 -0.00003 0.00000 0.00117 0.00116 -1.41477 D43 -1.28886 -0.00006 0.00000 -0.00208 -0.00209 -1.29095 D44 3.08628 0.00009 0.00000 0.00627 0.00628 3.09256 D45 0.51635 -0.00006 0.00000 -0.00102 -0.00104 0.51531 D46 -0.87997 -0.00007 0.00000 0.00139 0.00139 -0.87858 D47 1.01272 0.00008 0.00000 0.01275 0.01273 1.02545 D48 -2.67737 -0.00009 0.00000 0.00203 0.00203 -2.67534 D49 1.28941 -0.00005 0.00000 0.00299 0.00301 1.29242 D50 -3.10109 0.00010 0.00000 0.01435 0.01435 -3.08674 D51 -0.50799 -0.00007 0.00000 0.00363 0.00365 -0.50434 D52 -3.06162 -0.00007 0.00000 0.00302 0.00302 -3.05860 D53 -1.16894 0.00008 0.00000 0.01437 0.01436 -1.15458 D54 1.42416 -0.00010 0.00000 0.00365 0.00366 1.42782 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.033642 0.001800 NO RMS Displacement 0.004946 0.001200 NO Predicted change in Energy=-5.695541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755140 -0.704695 0.479873 2 6 0 -0.784873 0.752361 0.397272 3 6 0 -1.981464 1.382413 -0.145752 4 6 0 -3.050830 0.647767 -0.536223 5 6 0 -3.020640 -0.797746 -0.456505 6 6 0 -1.923302 -1.439890 0.011781 7 6 0 0.419338 -1.349693 0.787641 8 6 0 0.363684 1.471460 0.622387 9 1 0 -1.985645 2.470460 -0.208633 10 1 0 -3.955412 1.116218 -0.922690 11 1 0 -3.903218 -1.343157 -0.789176 12 1 0 -1.882692 -2.527444 0.070055 13 1 0 0.539010 -2.412619 0.612204 14 1 0 1.111763 1.213279 1.365944 15 16 0 1.624492 0.006515 -0.738813 16 8 0 1.147352 -0.076170 -2.077873 17 8 0 2.972331 0.052927 -0.276352 18 1 0 1.156985 -0.971521 1.488782 19 1 0 0.441768 2.509233 0.318166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459699 0.000000 3 C 2.500260 1.457281 0.000000 4 C 2.851631 2.452940 1.354887 0.000000 5 C 2.453152 2.851390 2.435067 1.448025 0.000000 6 C 1.457472 2.500118 2.827295 2.435147 1.354914 7 C 1.374824 2.453802 3.754927 4.217171 3.699459 8 C 2.451067 1.373668 2.469349 3.698615 4.215087 9 H 3.474161 2.181934 1.089870 2.136385 3.437125 10 H 3.940133 3.453550 2.137982 1.089528 2.180456 11 H 3.453768 3.939915 3.396449 2.180443 1.089534 12 H 2.182140 3.474104 3.917054 3.437162 2.136362 13 H 2.146937 3.437436 4.618393 4.855080 4.052291 14 H 2.819410 2.178991 3.447011 4.611424 4.943916 15 S 2.766525 2.766228 3.904834 4.723440 4.722689 16 O 3.249089 3.247507 3.956014 4.530508 4.530085 17 O 3.878131 3.880665 5.130757 6.058039 6.055725 18 H 2.178374 2.816732 4.250008 4.942514 4.611604 19 H 3.433377 2.144180 2.712378 4.048862 4.850207 6 7 8 9 10 6 C 0.000000 7 C 2.469424 0.000000 8 C 3.752213 2.826536 0.000000 9 H 3.917053 4.622777 2.684761 0.000000 10 H 3.396527 5.305128 4.600875 2.494760 0.000000 11 H 2.137979 4.601182 5.302926 4.307875 2.463550 12 H 1.089870 2.683537 4.619795 5.006726 4.307897 13 H 2.714717 1.083934 3.888047 5.558068 5.916791 14 H 4.252609 2.717114 1.085890 3.695096 5.560893 15 S 3.904142 2.371025 2.364014 4.402863 5.692150 16 O 3.956678 3.219167 3.209470 4.449164 5.366045 17 O 5.126280 3.101160 3.102419 5.516392 7.038605 18 H 3.448053 1.085696 2.710742 4.960300 6.025816 19 H 4.613351 3.887444 1.084261 2.484222 4.776548 11 12 13 14 15 11 H 0.000000 12 H 2.494661 0.000000 13 H 4.779226 2.484301 0.000000 14 H 6.027432 4.963779 3.747440 0.000000 15 S 5.690318 4.401767 2.975858 2.479752 0.000000 16 O 5.364164 4.450113 3.614635 3.677474 1.423931 17 O 7.034572 5.509043 3.576241 2.739574 1.425726 18 H 5.561731 3.697745 1.796399 2.188717 2.477357 19 H 5.911516 5.552728 4.931587 1.796170 2.963045 16 17 18 19 16 O 0.000000 17 O 2.567624 0.000000 18 H 3.677332 2.731423 0.000000 19 H 3.594880 3.576401 3.741327 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656053 -0.731892 -0.641402 2 6 0 0.656856 0.727800 -0.645991 3 6 0 1.803549 1.413018 -0.063547 4 6 0 2.855471 0.724585 0.441666 5 6 0 2.853832 -0.723423 0.448392 6 6 0 1.801259 -1.414254 -0.052242 7 6 0 -0.484340 -1.417524 -0.987165 8 6 0 -0.485058 1.409010 -0.990878 9 1 0 1.786090 2.502742 -0.066985 10 1 0 3.724091 1.233318 0.858511 11 1 0 3.720332 -1.230191 0.872006 12 1 0 1.782058 -2.503941 -0.046683 13 1 0 -0.598696 -2.470251 -0.755647 14 1 0 -1.176631 1.091925 -1.765695 15 16 0 -1.811982 0.003063 0.369692 16 8 0 -1.425744 0.010116 1.740221 17 8 0 -3.125822 -0.005252 -0.183886 18 1 0 -1.178541 -1.096777 -1.757843 19 1 0 -0.600192 2.461335 -0.756407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066653 0.7006526 0.6540482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6899508521 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= 0.999980 0.006257 0.000396 -0.000406 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400849961864E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 0.000352731 -0.000589018 0.000298480 2 6 -0.000484668 -0.000801447 -0.000244697 3 6 0.000061611 -0.000018553 -0.000008193 4 6 -0.000043473 -0.000063377 -0.000011284 5 6 0.000010960 0.000024726 -0.000017061 6 6 0.000018619 0.000081553 0.000069769 7 6 -0.000596213 0.000578232 -0.000246523 8 6 0.000703499 0.000976399 0.000067948 9 1 -0.000013128 0.000006749 0.000026687 10 1 0.000014267 0.000001150 -0.000036204 11 1 -0.000003337 -0.000002260 0.000010518 12 1 -0.000001761 -0.000001018 0.000014706 13 1 0.000040384 0.000070850 -0.000133883 14 1 -0.000044196 -0.000227707 -0.000074985 15 16 -0.000119077 -0.000201527 0.000042985 16 8 0.000011017 0.000017575 0.000011934 17 8 0.000012655 0.000098227 -0.000022383 18 1 -0.000034957 -0.000060324 0.000149290 19 1 0.000115068 0.000109769 0.000102896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976399 RMS 0.000262962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906542 RMS 0.000130872 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03395 0.00143 0.00649 0.00966 0.01143 Eigenvalues --- 0.01248 0.01460 0.01864 0.01985 0.02363 Eigenvalues --- 0.02616 0.02719 0.02765 0.02963 0.03369 Eigenvalues --- 0.03611 0.03674 0.04064 0.04570 0.05199 Eigenvalues --- 0.05569 0.05727 0.05983 0.07082 0.10236 Eigenvalues --- 0.10772 0.10917 0.11300 0.11517 0.11821 Eigenvalues --- 0.15050 0.15464 0.16097 0.25577 0.25705 Eigenvalues --- 0.26194 0.26333 0.26916 0.27112 0.27725 Eigenvalues --- 0.28135 0.33066 0.37521 0.39513 0.48937 Eigenvalues --- 0.49378 0.51406 0.52259 0.53371 0.53963 Eigenvalues --- 0.72506 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.61840 0.47687 0.27301 0.23355 -0.20900 D14 A28 D51 A31 A24 1 -0.16567 -0.14740 0.14520 -0.13669 -0.09458 RFO step: Lambda0=1.903232853D-07 Lambda=-1.21991554D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435367 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75843 0.00000 0.00000 -0.00009 -0.00009 2.75834 R2 2.75422 -0.00007 0.00000 0.00036 0.00036 2.75458 R3 2.59804 -0.00070 0.00000 -0.00339 -0.00339 2.59465 R4 2.75386 -0.00002 0.00000 0.00015 0.00015 2.75401 R5 2.59586 0.00091 0.00000 0.00396 0.00397 2.59982 R6 2.56036 0.00004 0.00000 -0.00013 -0.00013 2.56024 R7 2.05956 0.00001 0.00000 0.00007 0.00007 2.05963 R8 2.73637 -0.00005 0.00000 0.00017 0.00017 2.73654 R9 2.05891 0.00000 0.00000 -0.00001 -0.00001 2.05890 R10 2.56042 -0.00002 0.00000 -0.00043 -0.00043 2.55999 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05956 0.00000 0.00000 0.00003 0.00003 2.05959 R13 2.04834 -0.00004 0.00000 0.00003 0.00003 2.04837 R14 4.48059 -0.00002 0.00000 0.01008 0.01008 4.49066 R15 2.05167 0.00005 0.00000 -0.00009 -0.00009 2.05158 R16 2.05203 -0.00003 0.00000 -0.00005 -0.00005 2.05198 R17 4.46734 -0.00005 0.00000 -0.00622 -0.00622 4.46112 R18 2.04896 0.00008 0.00000 -0.00020 -0.00020 2.04876 R19 2.69084 -0.00002 0.00000 -0.00011 -0.00011 2.69073 R20 2.69423 0.00001 0.00000 -0.00002 -0.00002 2.69422 A1 2.05898 0.00000 0.00000 -0.00005 -0.00005 2.05893 A2 2.09251 -0.00002 0.00000 -0.00062 -0.00062 2.09189 A3 2.11758 0.00002 0.00000 0.00083 0.00083 2.11841 A4 2.05938 -0.00003 0.00000 -0.00022 -0.00022 2.05916 A5 2.09005 0.00006 0.00000 0.00252 0.00252 2.09257 A6 2.11916 -0.00003 0.00000 -0.00209 -0.00209 2.11707 A7 2.11886 0.00001 0.00000 0.00024 0.00024 2.11910 A8 2.04460 -0.00001 0.00000 -0.00007 -0.00007 2.04453 A9 2.11959 -0.00001 0.00000 -0.00017 -0.00017 2.11942 A10 2.10477 -0.00002 0.00000 -0.00007 -0.00007 2.10470 A11 2.12279 0.00000 0.00000 0.00011 0.00011 2.12289 A12 2.05562 0.00001 0.00000 -0.00003 -0.00003 2.05558 A13 2.10485 -0.00001 0.00000 -0.00011 -0.00011 2.10474 A14 2.05559 0.00001 0.00000 -0.00006 -0.00006 2.05553 A15 2.12273 0.00000 0.00000 0.00017 0.00017 2.12290 A16 2.11889 0.00004 0.00000 0.00021 0.00021 2.11910 A17 2.04465 -0.00002 0.00000 -0.00038 -0.00038 2.04428 A18 2.11951 -0.00001 0.00000 0.00017 0.00017 2.11968 A19 2.11547 -0.00012 0.00000 -0.00066 -0.00067 2.11481 A20 1.59254 0.00015 0.00000 -0.00009 -0.00010 1.59245 A21 2.16708 0.00010 0.00000 0.00348 0.00348 2.17055 A22 1.98296 -0.00012 0.00000 -0.00120 -0.00120 1.98175 A23 1.95097 0.00000 0.00000 -0.00144 -0.00144 1.94953 A24 1.44162 0.00002 0.00000 -0.00202 -0.00201 1.43961 A25 2.16973 -0.00021 0.00000 -0.00458 -0.00458 2.16515 A26 1.59797 -0.00025 0.00000 -0.00059 -0.00059 1.59739 A27 2.11213 0.00024 0.00000 0.00200 0.00200 2.11412 A28 1.45002 0.00002 0.00000 -0.00033 -0.00033 1.44969 A29 1.94989 0.00001 0.00000 0.00217 0.00217 1.95206 A30 1.97485 0.00009 0.00000 0.00094 0.00094 1.97579 A31 1.27936 0.00006 0.00000 0.00059 0.00059 1.27995 A32 1.98437 -0.00005 0.00000 0.00338 0.00338 1.98776 A33 1.86535 0.00007 0.00000 -0.00073 -0.00073 1.86462 A34 1.98095 0.00008 0.00000 -0.00384 -0.00385 1.97711 A35 1.87261 -0.00013 0.00000 0.00020 0.00020 1.87281 A36 2.24427 0.00000 0.00000 0.00045 0.00044 2.24471 D1 0.00193 0.00002 0.00000 -0.00256 -0.00256 -0.00063 D2 -2.95957 0.00000 0.00000 -0.00360 -0.00360 -2.96317 D3 2.96620 -0.00002 0.00000 -0.00148 -0.00148 2.96473 D4 0.00471 -0.00003 0.00000 -0.00251 -0.00251 0.00219 D5 -0.02798 0.00000 0.00000 0.00157 0.00157 -0.02641 D6 3.13089 -0.00001 0.00000 0.00118 0.00118 3.13207 D7 -2.98957 0.00004 0.00000 0.00062 0.00063 -2.98895 D8 0.16929 0.00003 0.00000 0.00023 0.00023 0.16953 D9 -2.86689 0.00011 0.00000 0.00585 0.00585 -2.86104 D10 -0.79356 0.00003 0.00000 0.00408 0.00407 -0.78949 D11 0.63581 0.00014 0.00000 0.00131 0.00130 0.63711 D12 0.09130 0.00007 0.00000 0.00687 0.00687 0.09817 D13 2.16463 -0.00001 0.00000 0.00510 0.00510 2.16973 D14 -2.68919 0.00010 0.00000 0.00233 0.00233 -2.68686 D15 0.02589 -0.00003 0.00000 0.00161 0.00162 0.02750 D16 -3.13314 -0.00002 0.00000 0.00160 0.00160 -3.13155 D17 2.98423 -0.00001 0.00000 0.00317 0.00317 2.98740 D18 -0.17481 0.00000 0.00000 0.00315 0.00315 -0.17165 D19 -0.65225 0.00015 0.00000 0.00325 0.00325 -0.64900 D20 0.79084 0.00001 0.00000 0.00273 0.00273 0.79356 D21 2.85688 0.00003 0.00000 0.00417 0.00418 2.86106 D22 2.67576 0.00013 0.00000 0.00196 0.00196 2.67772 D23 -2.16434 -0.00001 0.00000 0.00144 0.00144 -2.16290 D24 -0.09829 0.00001 0.00000 0.00288 0.00288 -0.09541 D25 -0.02842 0.00002 0.00000 0.00043 0.00043 -0.02799 D26 3.11828 0.00003 0.00000 0.00068 0.00068 3.11896 D27 3.13136 0.00002 0.00000 0.00044 0.00044 3.13181 D28 -0.00512 0.00002 0.00000 0.00070 0.00070 -0.00443 D29 0.00175 0.00000 0.00000 -0.00153 -0.00153 0.00022 D30 -3.13432 -0.00001 0.00000 -0.00165 -0.00165 -3.13597 D31 3.13843 -0.00001 0.00000 -0.00177 -0.00177 3.13666 D32 0.00236 -0.00001 0.00000 -0.00190 -0.00190 0.00046 D33 0.02685 -0.00001 0.00000 0.00047 0.00047 0.02732 D34 -3.13276 0.00000 0.00000 0.00088 0.00088 -3.13189 D35 -3.12048 0.00000 0.00000 0.00060 0.00060 -3.11988 D36 0.00309 0.00000 0.00000 0.00101 0.00101 0.00410 D37 0.87857 0.00020 0.00000 -0.00019 -0.00020 0.87838 D38 -1.02110 0.00008 0.00000 0.00440 0.00441 -1.01669 D39 2.68484 0.00006 0.00000 0.00033 0.00033 2.68517 D40 3.06215 0.00011 0.00000 -0.00140 -0.00141 3.06074 D41 1.16247 -0.00001 0.00000 0.00319 0.00319 1.16567 D42 -1.41477 -0.00004 0.00000 -0.00088 -0.00088 -1.41565 D43 -1.29095 0.00012 0.00000 -0.00385 -0.00385 -1.29480 D44 3.09256 0.00000 0.00000 0.00075 0.00075 3.09331 D45 0.51531 -0.00003 0.00000 -0.00332 -0.00333 0.51199 D46 -0.87858 0.00019 0.00000 0.00217 0.00217 -0.87641 D47 1.02545 0.00014 0.00000 0.00675 0.00674 1.03219 D48 -2.67534 0.00006 0.00000 0.00285 0.00285 -2.67249 D49 1.29242 0.00001 0.00000 -0.00236 -0.00236 1.29006 D50 -3.08674 -0.00004 0.00000 0.00222 0.00222 -3.08452 D51 -0.50434 -0.00012 0.00000 -0.00168 -0.00168 -0.50602 D52 -3.05860 0.00003 0.00000 -0.00010 -0.00010 -3.05870 D53 -1.15458 -0.00002 0.00000 0.00448 0.00448 -1.15010 D54 1.42782 -0.00010 0.00000 0.00058 0.00058 1.42840 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.027459 0.001800 NO RMS Displacement 0.004354 0.001200 NO Predicted change in Energy=-5.999328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755780 -0.706950 0.480178 2 6 0 -0.783701 0.749978 0.395521 3 6 0 -1.979371 1.380452 -0.149252 4 6 0 -3.050037 0.646735 -0.537674 5 6 0 -3.022581 -0.798671 -0.453483 6 6 0 -1.926004 -1.441277 0.015293 7 6 0 0.416983 -1.351430 0.787567 8 6 0 0.365316 1.472114 0.621382 9 1 0 -1.981748 2.468364 -0.215152 10 1 0 -3.953583 1.115644 -0.925986 11 1 0 -3.906751 -1.343316 -0.783187 12 1 0 -1.886868 -2.528755 0.076261 13 1 0 0.536983 -2.413724 0.608456 14 1 0 1.111255 1.210778 1.365947 15 16 0 1.625981 0.011124 -0.738488 16 8 0 1.150014 -0.061640 -2.078481 17 8 0 2.973176 0.056065 -0.274035 18 1 0 1.157063 -0.976281 1.487698 19 1 0 0.443157 2.510489 0.319526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459653 0.000000 3 C 2.500121 1.457361 0.000000 4 C 2.851684 2.453119 1.354821 0.000000 5 C 2.453267 2.851614 2.435041 1.448117 0.000000 6 C 1.457662 2.500205 2.827026 2.434957 1.354686 7 C 1.373031 2.451786 3.752775 4.215348 3.698154 8 C 2.454611 1.375766 2.469784 3.699905 4.217777 9 H 3.474061 2.181992 1.089908 2.136256 3.437099 10 H 3.940189 3.453729 2.137979 1.089521 2.180511 11 H 3.453936 3.940136 3.396407 2.180491 1.089541 12 H 2.182082 3.474046 3.916799 3.437094 2.136273 13 H 2.144940 3.434902 4.615401 4.852498 4.050506 14 H 2.819236 2.178284 3.446242 4.610669 4.943360 15 S 2.770120 2.763774 3.901387 4.723291 4.727169 16 O 3.255029 3.243248 3.949000 4.529494 4.538103 17 O 3.880225 3.878652 5.128089 6.057846 6.059033 18 H 2.178670 2.817691 4.251001 4.943279 4.611849 19 H 3.437320 2.147173 2.713923 4.051021 4.853805 6 7 8 9 10 6 C 0.000000 7 C 2.468616 0.000000 8 C 3.755707 2.828902 0.000000 9 H 3.916823 4.620625 2.683470 0.000000 10 H 3.396311 5.303260 4.601555 2.494648 0.000000 11 H 2.137879 4.600219 5.305659 4.307807 2.463548 12 H 1.089889 2.683241 4.623467 5.006508 4.307836 13 H 2.713632 1.083951 3.889650 5.554918 5.914062 14 H 4.252365 2.716882 1.085863 3.694329 5.560090 15 S 3.910787 2.376357 2.360723 4.396319 5.690928 16 O 3.968523 3.227247 3.202719 4.436310 5.362924 17 O 5.131053 3.105183 3.099662 5.511255 7.037595 18 H 3.448115 1.085651 2.715144 4.961594 6.026668 19 H 4.617568 3.890265 1.084158 2.483510 4.777889 11 12 13 14 15 11 H 0.000000 12 H 2.494763 0.000000 13 H 4.777992 2.484254 0.000000 14 H 6.026820 4.963481 3.747079 0.000000 15 S 5.696282 4.410773 2.979944 2.476440 0.000000 16 O 5.375068 4.466792 3.623222 3.672142 1.423875 17 O 7.039240 5.515799 3.579621 2.736723 1.425717 18 H 5.561820 3.697005 1.795497 2.190925 2.480072 19 H 5.915191 5.557173 4.933574 1.797386 2.960623 16 17 18 19 16 O 0.000000 17 O 2.567839 0.000000 18 H 3.681610 2.732711 0.000000 19 H 3.586910 3.574564 3.745911 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658991 -0.740564 -0.633759 2 6 0 0.654202 0.718975 -0.651331 3 6 0 1.798162 1.413493 -0.074354 4 6 0 2.853242 0.733703 0.435775 5 6 0 2.858249 -0.714302 0.453023 6 6 0 1.808184 -1.413317 -0.040854 7 6 0 -0.478027 -1.431958 -0.971961 8 6 0 -0.489890 1.396737 -1.004070 9 1 0 1.775978 2.503112 -0.086033 10 1 0 3.719441 1.249399 0.849071 11 1 0 3.727809 -1.213955 0.878832 12 1 0 1.793358 -2.503014 -0.026746 13 1 0 -0.590330 -2.481667 -0.726098 14 1 0 -1.178442 1.066857 -1.776193 15 16 0 -1.813075 0.005314 0.369296 16 8 0 -1.428209 0.037272 1.739799 17 8 0 -3.126110 -0.013530 -0.185908 18 1 0 -1.175501 -1.123840 -1.744768 19 1 0 -0.607248 2.451553 -0.782738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0067796 0.7002876 0.6535435 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6569965167 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= 0.999984 0.005593 0.000112 -0.000868 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401028703476E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-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 -0.000540077 0.000530575 -0.000001553 2 6 0.000733462 0.000966888 0.000053510 3 6 0.000151922 0.000003971 0.000050223 4 6 -0.000075315 -0.000104278 -0.000030697 5 6 -0.000117603 0.000119767 -0.000070802 6 6 0.000166222 -0.000044149 -0.000013979 7 6 0.000810450 -0.000477039 -0.000007548 8 6 -0.001104580 -0.000781702 -0.000015289 9 1 -0.000007021 0.000000560 0.000018891 10 1 0.000007434 0.000004124 -0.000017023 11 1 0.000000181 -0.000003411 0.000000581 12 1 -0.000018511 0.000000460 0.000037221 13 1 0.000042524 -0.000096783 0.000011430 14 1 0.000042942 0.000019354 0.000035717 15 16 -0.000038132 -0.000201549 -0.000069530 16 8 0.000007665 -0.000056256 -0.000009905 17 8 -0.000002497 0.000086186 -0.000021139 18 1 -0.000075732 0.000132209 0.000022258 19 1 0.000016667 -0.000098925 0.000027635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104580 RMS 0.000295604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001149324 RMS 0.000148794 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03299 -0.00405 0.00623 0.00882 0.01144 Eigenvalues --- 0.01251 0.01457 0.01902 0.02041 0.02362 Eigenvalues --- 0.02604 0.02717 0.02765 0.02962 0.03429 Eigenvalues --- 0.03600 0.03882 0.04125 0.04570 0.05226 Eigenvalues --- 0.05446 0.05657 0.05973 0.07074 0.10223 Eigenvalues --- 0.10907 0.10994 0.11300 0.11633 0.11839 Eigenvalues --- 0.15076 0.15466 0.16195 0.25587 0.25715 Eigenvalues --- 0.26247 0.26334 0.26918 0.27227 0.27726 Eigenvalues --- 0.28135 0.33154 0.38688 0.40323 0.49000 Eigenvalues --- 0.49380 0.51405 0.52578 0.53385 0.53986 Eigenvalues --- 0.72577 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.60693 0.48465 0.27431 0.23206 -0.21116 D14 D51 A28 A31 A24 1 -0.16721 0.14885 -0.14596 -0.13497 -0.09802 RFO step: Lambda0=1.006892354D-08 Lambda=-4.05241668D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.09727672 RMS(Int)= 0.00595584 Iteration 2 RMS(Cart)= 0.00626781 RMS(Int)= 0.00134901 Iteration 3 RMS(Cart)= 0.00002131 RMS(Int)= 0.00134887 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00134887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75834 0.00003 0.00000 0.00134 0.00224 2.76058 R2 2.75458 -0.00003 0.00000 -0.00159 -0.00169 2.75290 R3 2.59465 0.00071 0.00000 -0.01442 -0.01439 2.58026 R4 2.75401 -0.00008 0.00000 0.00245 0.00242 2.75643 R5 2.59982 -0.00115 0.00000 0.02263 0.02360 2.62342 R6 2.56024 0.00010 0.00000 -0.00318 -0.00307 2.55717 R7 2.05963 0.00000 0.00000 -0.00062 -0.00062 2.05900 R8 2.73654 -0.00005 0.00000 0.00125 0.00139 2.73793 R9 2.05890 0.00000 0.00000 -0.00001 -0.00001 2.05889 R10 2.55999 0.00014 0.00000 -0.00239 -0.00234 2.55764 R11 2.05893 0.00000 0.00000 0.00046 0.00046 2.05940 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.04837 0.00010 0.00000 -0.00213 -0.00213 2.04624 R14 4.49066 -0.00018 0.00000 -0.16001 -0.16015 4.33051 R15 2.05158 0.00001 0.00000 0.00592 0.00592 2.05750 R16 2.05198 0.00005 0.00000 -0.00629 -0.00629 2.04569 R17 4.46112 0.00016 0.00000 0.13895 0.13787 4.59899 R18 2.04876 -0.00010 0.00000 -0.00198 -0.00198 2.04678 R19 2.69073 0.00001 0.00000 0.00116 0.00116 2.69189 R20 2.69422 -0.00001 0.00000 -0.00091 -0.00091 2.69331 A1 2.05893 0.00001 0.00000 -0.00020 -0.00075 2.05818 A2 2.09189 -0.00003 0.00000 -0.01963 -0.01982 2.07207 A3 2.11841 0.00002 0.00000 0.01294 0.01278 2.13119 A4 2.05916 0.00001 0.00000 0.00119 0.00011 2.05927 A5 2.09257 -0.00001 0.00000 0.00276 0.00346 2.09604 A6 2.11707 0.00000 0.00000 -0.00597 -0.00565 2.11142 A7 2.11910 0.00002 0.00000 -0.00200 -0.00229 2.11681 A8 2.04453 -0.00001 0.00000 -0.00051 -0.00036 2.04417 A9 2.11942 -0.00001 0.00000 0.00248 0.00262 2.12204 A10 2.10470 0.00000 0.00000 0.00072 0.00061 2.10530 A11 2.12289 0.00000 0.00000 0.00134 0.00137 2.12426 A12 2.05558 0.00001 0.00000 -0.00201 -0.00198 2.05361 A13 2.10474 -0.00002 0.00000 0.00185 0.00168 2.10643 A14 2.05553 0.00001 0.00000 -0.00183 -0.00175 2.05378 A15 2.12290 0.00001 0.00000 -0.00004 0.00004 2.12294 A16 2.11910 -0.00001 0.00000 -0.00129 -0.00169 2.11741 A17 2.04428 0.00001 0.00000 -0.00027 -0.00007 2.04421 A18 2.11968 0.00000 0.00000 0.00157 0.00178 2.12145 A19 2.11481 0.00018 0.00000 -0.00337 -0.00287 2.11194 A20 1.59245 -0.00016 0.00000 0.02060 0.01912 1.61157 A21 2.17055 -0.00020 0.00000 -0.01023 -0.01324 2.15731 A22 1.98175 0.00000 0.00000 -0.03750 -0.03728 1.94447 A23 1.94953 0.00002 0.00000 -0.00743 -0.00718 1.94235 A24 1.43961 0.00010 0.00000 0.07759 0.07933 1.51894 A25 2.16515 0.00017 0.00000 -0.00868 -0.01101 2.15415 A26 1.59739 0.00019 0.00000 -0.03781 -0.03814 1.55924 A27 2.11412 -0.00018 0.00000 0.02054 0.02061 2.13474 A28 1.44969 -0.00005 0.00000 -0.05048 -0.05111 1.39859 A29 1.95206 0.00000 0.00000 0.00757 0.00790 1.95997 A30 1.97579 -0.00008 0.00000 0.03017 0.03092 2.00671 A31 1.27995 -0.00008 0.00000 -0.00523 -0.00549 1.27446 A32 1.98776 0.00011 0.00000 -0.13316 -0.13113 1.85663 A33 1.86462 -0.00006 0.00000 0.03800 0.03713 1.90174 A34 1.97711 0.00000 0.00000 0.09361 0.09153 2.06863 A35 1.87281 0.00002 0.00000 0.00381 0.00241 1.87522 A36 2.24471 -0.00002 0.00000 0.00123 -0.00835 2.23636 D1 -0.00063 -0.00002 0.00000 0.07759 0.07721 0.07658 D2 -2.96317 -0.00001 0.00000 0.09071 0.09017 -2.87300 D3 2.96473 -0.00002 0.00000 0.03584 0.03571 3.00044 D4 0.00219 -0.00001 0.00000 0.04897 0.04867 0.05086 D5 -0.02641 0.00002 0.00000 -0.04566 -0.04542 -0.07183 D6 3.13207 0.00002 0.00000 -0.04669 -0.04671 3.08536 D7 -2.98895 0.00003 0.00000 0.00023 0.00109 -2.98786 D8 0.16953 0.00003 0.00000 -0.00080 -0.00020 0.16932 D9 -2.86104 -0.00002 0.00000 -0.04792 -0.04780 -2.90885 D10 -0.78949 -0.00008 0.00000 -0.08048 -0.08094 -0.87043 D11 0.63711 -0.00005 0.00000 0.02867 0.02806 0.66518 D12 0.09817 -0.00003 0.00000 -0.09263 -0.09270 0.00547 D13 2.16973 -0.00008 0.00000 -0.12519 -0.12585 2.04388 D14 -2.68686 -0.00006 0.00000 -0.01604 -0.01684 -2.70369 D15 0.02750 0.00000 0.00000 -0.05577 -0.05543 -0.02793 D16 -3.13155 0.00000 0.00000 -0.05758 -0.05750 3.09414 D17 2.98740 -0.00001 0.00000 -0.06814 -0.06752 2.91988 D18 -0.17165 -0.00001 0.00000 -0.06995 -0.06959 -0.24124 D19 -0.64900 -0.00003 0.00000 0.03681 0.03640 -0.61259 D20 0.79356 0.00003 0.00000 -0.04930 -0.04995 0.74361 D21 2.86106 -0.00001 0.00000 -0.03161 -0.03189 2.82917 D22 2.67772 -0.00003 0.00000 0.04960 0.04911 2.72684 D23 -2.16290 0.00003 0.00000 -0.03651 -0.03724 -2.20015 D24 -0.09541 0.00000 0.00000 -0.01882 -0.01918 -0.11459 D25 -0.02799 0.00002 0.00000 -0.00141 -0.00140 -0.02939 D26 3.11896 0.00001 0.00000 -0.01229 -0.01241 3.10655 D27 3.13181 0.00001 0.00000 0.00051 0.00079 3.13260 D28 -0.00443 0.00001 0.00000 -0.01037 -0.01022 -0.01464 D29 0.00022 -0.00001 0.00000 0.03672 0.03654 0.03676 D30 -3.13597 -0.00001 0.00000 0.04038 0.04038 -3.09559 D31 3.13666 0.00000 0.00000 0.04719 0.04712 -3.09941 D32 0.00046 -0.00001 0.00000 0.05086 0.05096 0.05142 D33 0.02732 -0.00001 0.00000 -0.01175 -0.01165 0.01567 D34 -3.13189 -0.00001 0.00000 -0.01069 -0.01032 3.14098 D35 -3.11988 -0.00001 0.00000 -0.01556 -0.01565 -3.13553 D36 0.00410 -0.00001 0.00000 -0.01451 -0.01432 -0.01022 D37 0.87838 -0.00017 0.00000 0.03891 0.03869 0.91707 D38 -1.01669 -0.00013 0.00000 -0.08497 -0.08227 -1.09897 D39 2.68517 -0.00015 0.00000 0.03281 0.03116 2.71633 D40 3.06074 -0.00005 0.00000 0.03389 0.03333 3.09407 D41 1.16567 -0.00001 0.00000 -0.08999 -0.08763 1.07803 D42 -1.41565 -0.00003 0.00000 0.02779 0.02580 -1.38985 D43 -1.29480 0.00001 0.00000 0.05724 0.05566 -1.23915 D44 3.09331 0.00006 0.00000 -0.06664 -0.06531 3.02800 D45 0.51199 0.00003 0.00000 0.05114 0.04812 0.56011 D46 -0.87641 -0.00025 0.00000 -0.00498 -0.00459 -0.88100 D47 1.03219 -0.00016 0.00000 -0.16901 -0.17198 0.86021 D48 -2.67249 -0.00016 0.00000 -0.04357 -0.04252 -2.71502 D49 1.29006 -0.00010 0.00000 -0.00631 -0.00451 1.28556 D50 -3.08452 0.00000 0.00000 -0.17034 -0.17190 3.02677 D51 -0.50602 -0.00001 0.00000 -0.04490 -0.04244 -0.54846 D52 -3.05870 -0.00012 0.00000 -0.01790 -0.01714 -3.07584 D53 -1.15010 -0.00003 0.00000 -0.18193 -0.18453 -1.33463 D54 1.42840 -0.00004 0.00000 -0.05649 -0.05507 1.37333 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.663157 0.001800 NO RMS Displacement 0.097532 0.001200 NO Predicted change in Energy=-6.441457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749159 -0.682752 0.491003 2 6 0 -0.797118 0.776198 0.434342 3 6 0 -2.012047 1.401851 -0.075695 4 6 0 -3.053885 0.658599 -0.515348 5 6 0 -2.976327 -0.788143 -0.525048 6 6 0 -1.877803 -1.424185 -0.055458 7 6 0 0.433368 -1.288656 0.805446 8 6 0 0.357905 1.519060 0.637644 9 1 0 -2.050344 2.490737 -0.069329 10 1 0 -3.976846 1.118049 -0.867616 11 1 0 -3.825833 -1.337831 -0.929791 12 1 0 -1.804762 -2.511624 -0.055558 13 1 0 0.573616 -2.351379 0.652304 14 1 0 1.138209 1.230588 1.330312 15 16 0 1.584109 -0.060337 -0.749705 16 8 0 1.043580 -0.412567 -2.019717 17 8 0 2.954677 0.007205 -0.364626 18 1 0 1.131337 -0.900400 1.545409 19 1 0 0.440830 2.555286 0.333522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460837 0.000000 3 C 2.502319 1.458641 0.000000 4 C 2.850215 2.451273 1.353198 0.000000 5 C 2.450253 2.848955 2.434713 1.448852 0.000000 6 C 1.456770 2.499894 2.829295 2.435705 1.353447 7 C 1.365417 2.432166 3.741027 4.206808 3.694150 8 C 2.468819 1.388256 2.477753 3.702715 4.218073 9 H 3.475354 2.182638 1.089578 2.136061 3.437467 10 H 3.937854 3.452916 2.137316 1.089516 2.179900 11 H 3.451623 3.937397 3.394873 2.180230 1.089787 12 H 2.181238 3.473488 3.919012 3.438318 2.136204 13 H 2.135432 3.421718 4.615449 4.856145 4.053635 14 H 2.815576 2.180533 3.454026 4.615982 4.944395 15 S 2.714940 2.787831 3.940130 4.699233 4.623608 16 O 3.096874 3.289945 4.050703 4.494413 4.305200 17 O 3.863488 3.912245 5.166901 6.045647 5.986244 18 H 2.166889 2.786465 4.220095 4.918667 4.601336 19 H 3.453369 2.169754 2.741254 4.065837 4.857223 6 7 8 9 10 6 C 0.000000 7 C 2.470027 0.000000 8 C 3.760515 2.813738 0.000000 9 H 3.918747 4.606286 2.691400 0.000000 10 H 3.395370 5.295409 4.606157 2.496587 0.000000 11 H 2.136992 4.599375 5.303050 4.307052 2.461305 12 H 1.089889 2.691877 4.626453 5.008405 4.307193 13 H 2.714788 1.082822 3.876474 5.554459 5.920625 14 H 4.250236 2.668122 1.082534 3.703221 5.568424 15 S 3.785089 2.291608 2.433683 4.492232 5.685660 16 O 3.662809 3.020172 3.356025 4.669642 5.373528 17 O 5.049488 3.066810 3.167567 5.595120 7.037967 18 H 3.448485 1.088783 2.697410 4.922427 5.999197 19 H 4.622072 3.872809 1.083111 2.524362 4.798358 11 12 13 14 15 11 H 0.000000 12 H 2.495355 0.000000 13 H 4.783874 2.486650 0.000000 14 H 6.028810 4.958413 3.689031 0.000000 15 S 5.561646 4.239705 2.869773 2.488330 0.000000 16 O 5.074962 4.046853 3.334600 3.732507 1.424489 17 O 6.935694 5.393726 3.502359 2.769303 1.425238 18 H 5.558011 3.712117 1.792771 2.141828 2.485610 19 H 5.912422 5.555865 4.918802 1.798542 3.053187 16 17 18 19 16 O 0.000000 17 O 2.562776 0.000000 18 H 3.599417 2.792231 0.000000 19 H 3.835257 3.646855 3.726558 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611375 -0.546139 -0.795210 2 6 0 0.687455 0.884301 -0.508688 3 6 0 1.879076 1.384503 0.167676 4 6 0 2.872687 0.549312 0.550219 5 6 0 2.762919 -0.878364 0.329167 6 6 0 1.684488 -1.398796 -0.301670 7 6 0 -0.560544 -1.058057 -1.273656 8 6 0 -0.434842 1.686268 -0.665380 9 1 0 1.941603 2.459539 0.333717 10 1 0 3.779943 0.919088 1.026871 11 1 0 3.571251 -1.510860 0.695478 12 1 0 1.587754 -2.470322 -0.475833 13 1 0 -0.733991 -2.126635 -1.297300 14 1 0 -1.173324 1.533283 -1.441987 15 16 0 -1.785268 -0.048153 0.379103 16 8 0 -1.338560 -0.609260 1.609868 17 8 0 -3.125268 0.121887 -0.075636 18 1 0 -1.198885 -0.538111 -1.986135 19 1 0 -0.515115 2.665280 -0.209066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954880 0.7174034 0.6621344 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 338.5010128918 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= 0.991791 -0.127131 -0.004957 0.012782 Ang= -14.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.566901927277E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008799352 0.009266684 -0.003738968 2 6 0.010622259 0.011643263 -0.000126252 3 6 0.002475828 0.000330873 0.001235136 4 6 -0.001752559 -0.001116354 0.000044116 5 6 -0.001510998 0.001017678 -0.000917707 6 6 0.000571654 -0.000765566 0.002515220 7 6 0.009620832 -0.007897703 0.006609821 8 6 -0.013185821 -0.011493516 -0.003459560 9 1 0.000071936 0.000053249 -0.000121092 10 1 0.000216384 0.000086882 -0.000589883 11 1 -0.000129362 -0.000060731 0.000269739 12 1 0.000059981 -0.000113640 -0.000137940 13 1 0.001056427 -0.001653378 -0.000940959 14 1 0.000799249 0.000715415 0.000662341 15 16 0.000737039 -0.001672562 0.000101471 16 8 0.000085808 0.002232895 -0.002368199 17 8 0.000674141 0.000740872 0.000618676 18 1 0.000234174 -0.000112477 -0.000069974 19 1 -0.001847621 -0.001201884 0.000414015 ------------------------------------------------------------------- Cartesian Forces: Max 0.013185821 RMS 0.004173972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015602961 RMS 0.002219835 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03291 0.00547 0.00660 0.00851 0.01141 Eigenvalues --- 0.01252 0.01469 0.01920 0.02065 0.02373 Eigenvalues --- 0.02603 0.02720 0.02764 0.02963 0.03427 Eigenvalues --- 0.03607 0.03881 0.04084 0.04555 0.05157 Eigenvalues --- 0.05398 0.05594 0.06041 0.07099 0.10206 Eigenvalues --- 0.10903 0.10966 0.11299 0.11568 0.11904 Eigenvalues --- 0.15045 0.15446 0.16099 0.25591 0.25717 Eigenvalues --- 0.26263 0.26334 0.26914 0.27267 0.27724 Eigenvalues --- 0.28135 0.33174 0.39017 0.41040 0.48921 Eigenvalues --- 0.49381 0.51415 0.52760 0.53361 0.54030 Eigenvalues --- 0.72583 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.61144 0.47692 0.27486 0.23366 -0.21083 D14 D51 A28 A31 A24 1 -0.16849 0.14917 -0.14542 -0.13550 -0.09423 RFO step: Lambda0=1.815799394D-05 Lambda=-2.92025367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06588656 RMS(Int)= 0.00279552 Iteration 2 RMS(Cart)= 0.00291138 RMS(Int)= 0.00065793 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00065792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76058 -0.00023 0.00000 -0.00205 -0.00165 2.75893 R2 2.75290 0.00016 0.00000 -0.00016 -0.00020 2.75269 R3 2.58026 0.01260 0.00000 0.02236 0.02233 2.60259 R4 2.75643 -0.00113 0.00000 -0.00271 -0.00271 2.75372 R5 2.62342 -0.01560 0.00000 -0.03020 -0.02972 2.59370 R6 2.55717 0.00186 0.00000 0.00340 0.00346 2.56063 R7 2.05900 0.00005 0.00000 0.00042 0.00042 2.05942 R8 2.73793 -0.00027 0.00000 -0.00188 -0.00182 2.73611 R9 2.05889 0.00004 0.00000 -0.00002 -0.00002 2.05887 R10 2.55764 0.00181 0.00000 0.00317 0.00317 2.56082 R11 2.05940 0.00003 0.00000 -0.00042 -0.00042 2.05898 R12 2.05959 0.00012 0.00000 0.00007 0.00007 2.05966 R13 2.04624 0.00189 0.00000 0.00275 0.00275 2.04899 R14 4.33051 0.00204 0.00000 0.11033 0.11022 4.44073 R15 2.05750 0.00006 0.00000 -0.00507 -0.00507 2.05243 R16 2.04569 0.00081 0.00000 0.00688 0.00688 2.05257 R17 4.59899 0.00014 0.00000 -0.09353 -0.09395 4.50505 R18 2.04678 -0.00141 0.00000 0.00060 0.00060 2.04738 R19 2.69189 0.00153 0.00000 0.00012 0.00012 2.69201 R20 2.69331 0.00085 0.00000 0.00093 0.00093 2.69424 A1 2.05818 0.00024 0.00000 0.00136 0.00117 2.05935 A2 2.07207 -0.00066 0.00000 0.01652 0.01632 2.08839 A3 2.13119 0.00052 0.00000 -0.01175 -0.01181 2.11938 A4 2.05927 0.00016 0.00000 0.00044 -0.00001 2.05927 A5 2.09604 0.00032 0.00000 -0.00745 -0.00718 2.08886 A6 2.11142 -0.00040 0.00000 0.00960 0.00968 2.12110 A7 2.11681 0.00032 0.00000 0.00184 0.00175 2.11856 A8 2.04417 -0.00017 0.00000 0.00047 0.00051 2.04468 A9 2.12204 -0.00014 0.00000 -0.00229 -0.00225 2.11979 A10 2.10530 -0.00023 0.00000 -0.00048 -0.00050 2.10480 A11 2.12426 0.00006 0.00000 -0.00163 -0.00163 2.12263 A12 2.05361 0.00017 0.00000 0.00215 0.00215 2.05576 A13 2.10643 -0.00038 0.00000 -0.00125 -0.00132 2.10510 A14 2.05378 0.00024 0.00000 0.00196 0.00200 2.05578 A15 2.12294 0.00015 0.00000 -0.00069 -0.00066 2.12228 A16 2.11741 -0.00006 0.00000 0.00126 0.00109 2.11851 A17 2.04421 0.00004 0.00000 0.00083 0.00091 2.04512 A18 2.12145 0.00002 0.00000 -0.00207 -0.00198 2.11947 A19 2.11194 0.00231 0.00000 0.00330 0.00357 2.11551 A20 1.61157 -0.00222 0.00000 -0.01350 -0.01428 1.59729 A21 2.15731 -0.00156 0.00000 0.00709 0.00582 2.16313 A22 1.94447 0.00043 0.00000 0.02360 0.02375 1.96822 A23 1.94235 -0.00032 0.00000 0.00605 0.00612 1.94847 A24 1.51894 0.00043 0.00000 -0.05035 -0.04962 1.46932 A25 2.15415 0.00200 0.00000 0.01156 0.01027 2.16442 A26 1.55924 0.00402 0.00000 0.03278 0.03267 1.59191 A27 2.13474 -0.00288 0.00000 -0.01499 -0.01498 2.11976 A28 1.39859 -0.00106 0.00000 0.03462 0.03417 1.43276 A29 1.95997 0.00041 0.00000 -0.00868 -0.00852 1.95145 A30 2.00671 -0.00090 0.00000 -0.02231 -0.02196 1.98475 A31 1.27446 -0.00113 0.00000 0.00249 0.00235 1.27681 A32 1.85663 0.00292 0.00000 0.08778 0.08896 1.94558 A33 1.90174 -0.00109 0.00000 -0.02045 -0.02096 1.88079 A34 2.06863 -0.00191 0.00000 -0.06375 -0.06496 2.00367 A35 1.87522 0.00130 0.00000 0.00063 -0.00008 1.87514 A36 2.23636 -0.00017 0.00000 0.01166 0.00702 2.24338 D1 0.07658 -0.00049 0.00000 -0.04778 -0.04796 0.02861 D2 -2.87300 -0.00086 0.00000 -0.06382 -0.06401 -2.93701 D3 3.00044 0.00010 0.00000 -0.01907 -0.01908 2.98136 D4 0.05086 -0.00027 0.00000 -0.03510 -0.03512 0.01574 D5 -0.07183 0.00046 0.00000 0.03151 0.03162 -0.04021 D6 3.08536 0.00023 0.00000 0.02995 0.02992 3.11528 D7 -2.98786 0.00001 0.00000 -0.00204 -0.00156 -2.98943 D8 0.16932 -0.00023 0.00000 -0.00360 -0.00327 0.16606 D9 -2.90885 0.00058 0.00000 0.03694 0.03702 -2.87182 D10 -0.87043 0.00037 0.00000 0.05747 0.05728 -0.81315 D11 0.66518 -0.00061 0.00000 -0.01183 -0.01204 0.65314 D12 0.00547 0.00115 0.00000 0.06882 0.06879 0.07426 D13 2.04388 0.00094 0.00000 0.08936 0.08905 2.13293 D14 -2.70369 -0.00004 0.00000 0.02006 0.01973 -2.68397 D15 -0.02793 0.00019 0.00000 0.03117 0.03133 0.00340 D16 3.09414 0.00015 0.00000 0.03229 0.03232 3.12646 D17 2.91988 0.00065 0.00000 0.04538 0.04572 2.96560 D18 -0.24124 0.00062 0.00000 0.04651 0.04671 -0.19452 D19 -0.61259 -0.00069 0.00000 -0.02687 -0.02710 -0.63969 D20 0.74361 0.00044 0.00000 0.03538 0.03512 0.77873 D21 2.82917 0.00124 0.00000 0.02633 0.02620 2.85536 D22 2.72684 -0.00114 0.00000 -0.04230 -0.04257 2.68427 D23 -2.20015 -0.00001 0.00000 0.01996 0.01966 -2.18049 D24 -0.11459 0.00079 0.00000 0.01090 0.01073 -0.10386 D25 -0.02939 0.00016 0.00000 0.00376 0.00377 -0.02563 D26 3.10655 0.00024 0.00000 0.01101 0.01095 3.11750 D27 3.13260 0.00020 0.00000 0.00255 0.00270 3.13529 D28 -0.01464 0.00028 0.00000 0.00980 0.00988 -0.00477 D29 0.03676 -0.00023 0.00000 -0.02202 -0.02211 0.01466 D30 -3.09559 -0.00023 0.00000 -0.02395 -0.02395 -3.11954 D31 -3.09941 -0.00030 0.00000 -0.02897 -0.02901 -3.12841 D32 0.05142 -0.00030 0.00000 -0.03090 -0.03085 0.02058 D33 0.01567 -0.00012 0.00000 0.00337 0.00343 0.01910 D34 3.14098 0.00013 0.00000 0.00504 0.00523 -3.13698 D35 -3.13553 -0.00012 0.00000 0.00540 0.00536 -3.13017 D36 -0.01022 0.00013 0.00000 0.00706 0.00716 -0.00306 D37 0.91707 -0.00345 0.00000 -0.03164 -0.03166 0.88540 D38 -1.09897 -0.00064 0.00000 0.05293 0.05400 -1.04497 D39 2.71633 -0.00210 0.00000 -0.02549 -0.02621 2.69012 D40 3.09407 -0.00184 0.00000 -0.02717 -0.02735 3.06672 D41 1.07803 0.00097 0.00000 0.05741 0.05831 1.13635 D42 -1.38985 -0.00049 0.00000 -0.02101 -0.02190 -1.41175 D43 -1.23915 -0.00197 0.00000 -0.03849 -0.03905 -1.27819 D44 3.02800 0.00083 0.00000 0.04609 0.04662 3.07462 D45 0.56011 -0.00063 0.00000 -0.03233 -0.03360 0.52652 D46 -0.88100 -0.00289 0.00000 -0.00112 -0.00099 -0.88199 D47 0.86021 0.00035 0.00000 0.11560 0.11389 0.97410 D48 -2.71502 -0.00114 0.00000 0.02036 0.02091 -2.69411 D49 1.28556 -0.00158 0.00000 -0.00100 -0.00004 1.28552 D50 3.02677 0.00166 0.00000 0.11573 0.11485 -3.14157 D51 -0.54846 0.00017 0.00000 0.02049 0.02187 -0.52659 D52 -3.07584 -0.00157 0.00000 0.00472 0.00512 -3.07072 D53 -1.33463 0.00166 0.00000 0.12145 0.12001 -1.21462 D54 1.37333 0.00018 0.00000 0.02621 0.02702 1.40035 Item Value Threshold Converged? Maximum Force 0.015603 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.444268 0.001800 NO RMS Displacement 0.066197 0.001200 NO Predicted change in Energy=-1.655939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754141 -0.695083 0.482641 2 6 0 -0.788299 0.762334 0.403552 3 6 0 -1.992178 1.390452 -0.125212 4 6 0 -3.053904 0.652084 -0.529752 5 6 0 -3.008944 -0.794127 -0.476579 6 6 0 -1.910925 -1.433566 -0.005584 7 6 0 0.425766 -1.333118 0.794887 8 6 0 0.359679 1.481996 0.622785 9 1 0 -2.008676 2.479414 -0.164648 10 1 0 -3.964246 1.118474 -0.904963 11 1 0 -3.880231 -1.342846 -0.832834 12 1 0 -1.860979 -2.521535 0.036459 13 1 0 0.552408 -2.396080 0.622460 14 1 0 1.115452 1.212181 1.354754 15 16 0 1.618258 -0.014068 -0.741427 16 8 0 1.120161 -0.177471 -2.066019 17 8 0 2.973654 0.045786 -0.303223 18 1 0 1.148271 -0.954850 1.512181 19 1 0 0.442378 2.519720 0.322611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459961 0.000000 3 C 2.500335 1.457206 0.000000 4 C 2.851089 2.452791 1.355029 0.000000 5 C 2.452356 2.851047 2.435089 1.447887 0.000000 6 C 1.456663 2.499932 2.827718 2.435383 1.355125 7 C 1.377232 2.453165 3.756444 4.219455 3.701942 8 C 2.449471 1.372526 2.469638 3.697248 4.211527 9 H 3.474229 2.181865 1.089801 2.136572 3.437137 10 H 3.939442 3.453359 2.137998 1.089507 2.180403 11 H 3.452898 3.939604 3.396526 2.180463 1.089564 12 H 2.181764 3.474075 3.917524 3.437371 2.136579 13 H 2.149421 3.438167 4.622959 4.860492 4.056768 14 H 2.809558 2.175181 3.446657 4.609621 4.938593 15 S 2.755069 2.775841 3.922709 4.724158 4.699962 16 O 3.205714 3.259484 3.988956 4.524500 4.467225 17 O 3.881099 3.894260 5.147747 6.062208 6.043756 18 H 2.178670 2.815685 4.247813 4.940648 4.611229 19 H 3.433981 2.146979 2.720819 4.054452 4.850970 6 7 8 9 10 6 C 0.000000 7 C 2.472037 0.000000 8 C 3.748464 2.821143 0.000000 9 H 3.917431 4.624134 2.687749 0.000000 10 H 3.396751 5.307730 4.600271 2.494891 0.000000 11 H 2.137929 4.603388 5.298622 4.308000 2.463809 12 H 1.089926 2.686401 4.615556 5.007169 4.308094 13 H 2.718249 1.084277 3.882862 5.563194 5.923282 14 H 4.243754 2.695861 1.086173 3.697923 5.560435 15 S 3.874477 2.349934 2.383967 4.439006 5.698574 16 O 3.874357 3.162671 3.249897 4.523701 5.373892 17 O 5.112355 3.098218 3.122987 5.546652 7.046077 18 H 3.448399 1.086099 2.711295 4.957039 6.023212 19 H 4.612397 3.881711 1.083427 2.499342 4.784221 11 12 13 14 15 11 H 0.000000 12 H 2.494465 0.000000 13 H 4.782830 2.486679 0.000000 14 H 6.022504 4.953552 3.724624 0.000000 15 S 5.657507 4.358623 2.944521 2.480015 0.000000 16 O 5.280413 4.336156 3.531641 3.692268 1.424552 17 O 7.013168 5.484542 3.561184 2.749960 1.425728 18 H 5.561966 3.699708 1.795495 2.172990 2.486907 19 H 5.910957 5.549917 4.926165 1.796664 2.989139 16 17 18 19 16 O 0.000000 17 O 2.567631 0.000000 18 H 3.661779 2.762062 0.000000 19 H 3.666031 3.594353 3.739785 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644517 -0.678132 -0.692244 2 6 0 0.666836 0.779030 -0.604671 3 6 0 1.829349 1.409597 0.007209 4 6 0 2.864456 0.673702 0.479559 5 6 0 2.829554 -0.772418 0.417158 6 6 0 1.768791 -1.414142 -0.129959 7 6 0 -0.508708 -1.319525 -1.086523 8 6 0 -0.466797 1.495005 -0.898069 9 1 0 1.838355 2.498423 0.052418 10 1 0 3.745224 1.142059 0.917640 11 1 0 3.677099 -1.319221 0.829254 12 1 0 1.726587 -2.502099 -0.180033 13 1 0 -0.642073 -2.383785 -0.927711 14 1 0 -1.170043 1.225509 -1.680750 15 16 0 -1.808341 -0.012510 0.371166 16 8 0 -1.400430 -0.180030 1.725748 17 8 0 -3.131178 0.043840 -0.157633 18 1 0 -1.182602 -0.940883 -1.849483 19 1 0 -0.574202 2.530977 -0.599671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051516 0.7029841 0.6559601 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8195274846 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= 0.996344 0.084973 0.003710 -0.008038 Ang= 9.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.409550780068E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-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 0.001873341 -0.000849438 0.000157138 2 6 -0.001182731 -0.001031244 -0.000240544 3 6 -0.000066127 -0.000060777 -0.000236176 4 6 -0.000025430 0.000053808 0.000207077 5 6 0.000043181 0.000006555 -0.000146871 6 6 0.000034228 0.000017875 0.000252464 7 6 -0.001709359 0.000578703 -0.000050892 8 6 0.001586349 0.000477017 0.000411668 9 1 0.000055528 -0.000002237 -0.000092213 10 1 0.000055507 -0.000011847 -0.000155243 11 1 -0.000097590 0.000013737 0.000205701 12 1 -0.000002482 0.000006200 0.000022958 13 1 -0.000095841 0.000213012 -0.000307538 14 1 0.000118621 0.000253172 -0.000173705 15 16 -0.000554038 -0.000863273 0.000172652 16 8 0.000334636 0.000707922 0.000130042 17 8 -0.000184047 0.000183302 0.000034418 18 1 0.000017974 0.000171379 -0.000165672 19 1 -0.000201717 0.000136134 -0.000025265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873341 RMS 0.000519690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824766 RMS 0.000264927 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03378 0.00567 0.00659 0.00840 0.01136 Eigenvalues --- 0.01252 0.01545 0.01888 0.02032 0.02368 Eigenvalues --- 0.02611 0.02720 0.02765 0.02968 0.03418 Eigenvalues --- 0.03614 0.03878 0.04129 0.04570 0.04993 Eigenvalues --- 0.05295 0.05622 0.06022 0.07107 0.10193 Eigenvalues --- 0.10909 0.11024 0.11297 0.11649 0.11892 Eigenvalues --- 0.15082 0.15466 0.16237 0.25592 0.25719 Eigenvalues --- 0.26279 0.26336 0.26920 0.27293 0.27727 Eigenvalues --- 0.28135 0.33289 0.39150 0.41603 0.48988 Eigenvalues --- 0.49384 0.51421 0.52961 0.53391 0.54085 Eigenvalues --- 0.72660 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.62586 0.46581 0.27911 0.24174 -0.19867 D14 A28 D51 A31 D47 1 -0.16183 -0.14857 0.13733 -0.13648 -0.09615 RFO step: Lambda0=2.442751085D-06 Lambda=-2.34625095D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02924170 RMS(Int)= 0.00059232 Iteration 2 RMS(Cart)= 0.00060163 RMS(Int)= 0.00011831 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75893 -0.00006 0.00000 -0.00018 -0.00013 2.75879 R2 2.75269 -0.00008 0.00000 0.00258 0.00257 2.75527 R3 2.60259 -0.00182 0.00000 -0.01281 -0.01283 2.58976 R4 2.75372 0.00006 0.00000 0.00100 0.00099 2.75471 R5 2.59370 0.00129 0.00000 0.00573 0.00583 2.59953 R6 2.56063 -0.00009 0.00000 -0.00076 -0.00075 2.55989 R7 2.05942 0.00000 0.00000 0.00025 0.00025 2.05968 R8 2.73611 -0.00002 0.00000 0.00084 0.00086 2.73697 R9 2.05887 0.00000 0.00000 0.00005 0.00005 2.05892 R10 2.56082 0.00005 0.00000 -0.00082 -0.00081 2.56000 R11 2.05898 0.00000 0.00000 -0.00004 -0.00004 2.05893 R12 2.05966 -0.00001 0.00000 0.00001 0.00001 2.05967 R13 2.04899 -0.00017 0.00000 -0.00032 -0.00032 2.04866 R14 4.44073 -0.00008 0.00000 0.04226 0.04226 4.48299 R15 2.05243 -0.00004 0.00000 -0.00043 -0.00043 2.05200 R16 2.05257 -0.00010 0.00000 -0.00186 -0.00186 2.05071 R17 4.50505 -0.00044 0.00000 -0.02643 -0.02651 4.47853 R18 2.04738 0.00012 0.00000 0.00172 0.00172 2.04910 R19 2.69201 -0.00032 0.00000 -0.00222 -0.00222 2.68979 R20 2.69424 -0.00016 0.00000 -0.00029 -0.00029 2.69394 A1 2.05935 -0.00009 0.00000 -0.00131 -0.00136 2.05799 A2 2.08839 0.00030 0.00000 0.00563 0.00559 2.09398 A3 2.11938 -0.00020 0.00000 -0.00222 -0.00219 2.11718 A4 2.05927 0.00008 0.00000 0.00030 0.00018 2.05945 A5 2.08886 -0.00019 0.00000 0.00335 0.00343 2.09229 A6 2.12110 0.00012 0.00000 -0.00368 -0.00364 2.11746 A7 2.11856 -0.00002 0.00000 0.00085 0.00080 2.11936 A8 2.04468 -0.00001 0.00000 -0.00101 -0.00098 2.04370 A9 2.11979 0.00002 0.00000 0.00015 0.00017 2.11996 A10 2.10480 -0.00003 0.00000 -0.00031 -0.00034 2.10446 A11 2.12263 0.00003 0.00000 0.00084 0.00086 2.12348 A12 2.05576 0.00001 0.00000 -0.00053 -0.00052 2.05523 A13 2.10510 0.00001 0.00000 -0.00042 -0.00045 2.10466 A14 2.05578 -0.00002 0.00000 -0.00060 -0.00059 2.05519 A15 2.12228 0.00001 0.00000 0.00104 0.00105 2.12333 A16 2.11851 0.00005 0.00000 0.00130 0.00125 2.11976 A17 2.04512 -0.00004 0.00000 -0.00135 -0.00133 2.04380 A18 2.11947 -0.00002 0.00000 0.00000 0.00002 2.11949 A19 2.11551 -0.00022 0.00000 -0.00247 -0.00246 2.11305 A20 1.59729 0.00018 0.00000 -0.00277 -0.00284 1.59444 A21 2.16313 0.00012 0.00000 0.00663 0.00629 2.16942 A22 1.96822 -0.00006 0.00000 0.01051 0.01051 1.97873 A23 1.94847 0.00016 0.00000 0.00451 0.00450 1.95298 A24 1.46932 -0.00028 0.00000 -0.03091 -0.03072 1.43861 A25 2.16442 -0.00010 0.00000 0.00647 0.00644 2.17086 A26 1.59191 -0.00034 0.00000 0.00270 0.00266 1.59458 A27 2.11976 0.00019 0.00000 -0.00725 -0.00726 2.11250 A28 1.43276 0.00020 0.00000 0.01011 0.01004 1.44280 A29 1.95145 -0.00009 0.00000 -0.00154 -0.00152 1.94993 A30 1.98475 0.00012 0.00000 -0.00333 -0.00327 1.98148 A31 1.27681 0.00006 0.00000 0.00208 0.00207 1.27889 A32 1.94558 0.00019 0.00000 0.04451 0.04467 1.99025 A33 1.88079 0.00013 0.00000 -0.01718 -0.01732 1.86347 A34 2.00367 -0.00005 0.00000 -0.02191 -0.02215 1.98152 A35 1.87514 -0.00022 0.00000 -0.00834 -0.00849 1.86665 A36 2.24338 -0.00004 0.00000 0.00267 0.00183 2.24521 D1 0.02861 -0.00017 0.00000 -0.02551 -0.02553 0.00308 D2 -2.93701 -0.00022 0.00000 -0.02491 -0.02496 -2.96197 D3 2.98136 -0.00014 0.00000 -0.01350 -0.01352 2.96784 D4 0.01574 -0.00018 0.00000 -0.01291 -0.01294 0.00279 D5 -0.04021 0.00008 0.00000 0.00985 0.00987 -0.03033 D6 3.11528 0.00011 0.00000 0.01363 0.01363 3.12891 D7 -2.98943 -0.00001 0.00000 -0.00327 -0.00320 -2.99262 D8 0.16606 0.00001 0.00000 0.00051 0.00056 0.16662 D9 -2.87182 0.00018 0.00000 0.00994 0.00994 -2.86189 D10 -0.81315 0.00015 0.00000 0.01996 0.01991 -0.79325 D11 0.65314 -0.00007 0.00000 -0.01948 -0.01955 0.63359 D12 0.07426 0.00023 0.00000 0.02250 0.02250 0.09675 D13 2.13293 0.00021 0.00000 0.03253 0.03247 2.16540 D14 -2.68397 -0.00002 0.00000 -0.00691 -0.00699 -2.69095 D15 0.00340 0.00014 0.00000 0.02240 0.02244 0.02584 D16 3.12646 0.00012 0.00000 0.02191 0.02192 -3.13480 D17 2.96560 0.00015 0.00000 0.02255 0.02261 2.98821 D18 -0.19452 0.00013 0.00000 0.02206 0.02210 -0.17243 D19 -0.63969 0.00013 0.00000 -0.00140 -0.00143 -0.64112 D20 0.77873 0.00014 0.00000 0.01214 0.01206 0.79079 D21 2.85536 0.00012 0.00000 0.00734 0.00732 2.86268 D22 2.68427 0.00009 0.00000 -0.00123 -0.00126 2.68301 D23 -2.18049 0.00010 0.00000 0.01231 0.01223 -2.16826 D24 -0.10386 0.00008 0.00000 0.00751 0.00749 -0.09637 D25 -0.02563 -0.00001 0.00000 -0.00278 -0.00278 -0.02840 D26 3.11750 0.00001 0.00000 -0.00012 -0.00013 3.11737 D27 3.13529 0.00001 0.00000 -0.00226 -0.00223 3.13306 D28 -0.00477 0.00004 0.00000 0.00040 0.00042 -0.00435 D29 0.01466 -0.00009 0.00000 -0.01408 -0.01410 0.00056 D30 -3.11954 -0.00012 0.00000 -0.01692 -0.01693 -3.13647 D31 -3.12841 -0.00011 0.00000 -0.01664 -0.01664 3.13813 D32 0.02058 -0.00014 0.00000 -0.01949 -0.01947 0.00110 D33 0.01910 0.00005 0.00000 0.01013 0.01013 0.02923 D34 -3.13698 0.00002 0.00000 0.00617 0.00620 -3.13077 D35 -3.13017 0.00009 0.00000 0.01308 0.01307 -3.11711 D36 -0.00306 0.00006 0.00000 0.00912 0.00914 0.00607 D37 0.88540 0.00023 0.00000 -0.00728 -0.00729 0.87811 D38 -1.04497 0.00029 0.00000 0.02375 0.02393 -1.02104 D39 2.69012 -0.00002 0.00000 -0.01169 -0.01179 2.67832 D40 3.06672 0.00005 0.00000 -0.00812 -0.00816 3.05856 D41 1.13635 0.00012 0.00000 0.02290 0.02306 1.15941 D42 -1.41175 -0.00020 0.00000 -0.01253 -0.01266 -1.42441 D43 -1.27819 0.00011 0.00000 -0.01537 -0.01551 -1.29370 D44 3.07462 0.00018 0.00000 0.01566 0.01571 3.09033 D45 0.52652 -0.00014 0.00000 -0.01978 -0.02001 0.50651 D46 -0.88199 0.00026 0.00000 0.00632 0.00637 -0.87563 D47 0.97410 0.00051 0.00000 0.06076 0.06051 1.03462 D48 -2.69411 0.00005 0.00000 0.02229 0.02244 -2.67167 D49 1.28552 0.00020 0.00000 0.01175 0.01184 1.29736 D50 -3.14157 0.00045 0.00000 0.06620 0.06599 -3.07558 D51 -0.52659 -0.00001 0.00000 0.02773 0.02791 -0.49868 D52 -3.07072 0.00019 0.00000 0.01424 0.01429 -3.05642 D53 -1.21462 0.00044 0.00000 0.06869 0.06844 -1.14618 D54 1.40035 -0.00002 0.00000 0.03021 0.03036 1.43072 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.195403 0.001800 NO RMS Displacement 0.029273 0.001200 NO Predicted change in Energy=-1.194491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754215 -0.705396 0.479370 2 6 0 -0.784056 0.751764 0.395243 3 6 0 -1.981711 1.381526 -0.146972 4 6 0 -3.051760 0.647246 -0.535379 5 6 0 -3.021783 -0.798516 -0.454331 6 6 0 -1.923520 -1.440194 0.011789 7 6 0 0.415553 -1.349689 0.787012 8 6 0 0.363945 1.474944 0.621968 9 1 0 -1.985630 2.469679 -0.209129 10 1 0 -3.957242 1.115203 -0.920351 11 1 0 -3.905894 -1.343572 -0.783513 12 1 0 -1.882203 -2.527820 0.069367 13 1 0 0.533049 -2.412290 0.607123 14 1 0 1.116078 1.215284 1.359873 15 16 0 1.627618 0.002873 -0.739183 16 8 0 1.158642 -0.074068 -2.080878 17 8 0 2.972023 0.051696 -0.267533 18 1 0 1.155955 -0.973045 1.486344 19 1 0 0.438657 2.514072 0.321271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459891 0.000000 3 C 2.500859 1.457729 0.000000 4 C 2.852730 2.453459 1.354634 0.000000 5 C 2.454045 2.851765 2.434913 1.448342 0.000000 6 C 1.458025 2.500018 2.826781 2.435101 1.354695 7 C 1.370442 2.451254 3.752164 4.214109 3.695944 8 C 2.454485 1.375609 2.470242 3.700213 4.217842 9 H 3.474409 2.181806 1.089934 2.136431 3.437272 10 H 3.941216 3.454271 2.138169 1.089535 2.180500 11 H 3.454740 3.940275 3.396149 2.180475 1.089541 12 H 2.182130 3.473873 3.916592 3.437241 2.136211 13 H 2.141695 3.433787 4.613645 4.849425 4.045711 14 H 2.821753 2.180796 3.448842 4.613623 4.946576 15 S 2.767606 2.768381 3.908792 4.727931 4.726552 16 O 3.257678 3.253805 3.964916 4.542724 4.543834 17 O 3.875035 3.877821 5.130542 6.059074 6.056687 18 H 2.175863 2.815867 4.249314 4.941413 4.609791 19 H 3.436991 2.146213 2.712949 4.049925 4.852776 6 7 8 9 10 6 C 0.000000 7 C 2.465852 0.000000 8 C 3.755376 2.829921 0.000000 9 H 3.916602 4.620124 2.683416 0.000000 10 H 3.396316 5.302086 4.602263 2.495536 0.000000 11 H 2.138141 4.597987 5.305746 4.307925 2.463116 12 H 1.089933 2.680054 4.623059 5.006322 4.307778 13 H 2.708159 1.084107 3.890939 5.553705 5.910930 14 H 4.255355 2.719924 1.085187 3.695384 5.563094 15 S 3.906019 2.372298 2.369936 4.407000 5.697435 16 O 3.968032 3.225551 3.215021 4.456517 5.378983 17 O 5.125436 3.100239 3.101438 5.516192 7.040734 18 H 3.446115 1.085873 2.714236 4.959489 6.024761 19 H 4.616479 3.891798 1.084337 2.482027 4.777278 11 12 13 14 15 11 H 0.000000 12 H 2.495030 0.000000 13 H 4.772865 2.477089 0.000000 14 H 6.030095 4.966480 3.750446 0.000000 15 S 5.695141 4.401932 2.973825 2.477428 0.000000 16 O 5.379992 4.459954 3.617181 3.674644 1.423378 17 O 7.036956 5.507351 3.575591 2.728904 1.425574 18 H 5.559843 3.695342 1.797907 2.192343 2.475450 19 H 5.914143 5.556125 4.935551 1.795674 2.973939 16 17 18 19 16 O 0.000000 17 O 2.567565 0.000000 18 H 3.678755 2.724754 0.000000 19 H 3.603771 3.581610 3.745917 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656346 -0.731744 -0.640726 2 6 0 0.657230 0.728144 -0.643198 3 6 0 1.804945 1.412748 -0.060924 4 6 0 2.857527 0.724309 0.442222 5 6 0 2.856118 -0.724023 0.447061 6 6 0 1.802548 -1.414019 -0.052034 7 6 0 -0.479324 -1.416370 -0.986635 8 6 0 -0.483969 1.413545 -0.989887 9 1 0 1.787330 2.502533 -0.064666 10 1 0 3.727087 1.232263 0.858078 11 1 0 3.724255 -1.230833 0.867277 12 1 0 1.782536 -2.503753 -0.046275 13 1 0 -0.591927 -2.468554 -0.751013 14 1 0 -1.179783 1.095592 -1.759548 15 16 0 -1.814025 -0.000060 0.369991 16 8 0 -1.436520 0.012140 1.742341 17 8 0 -3.123722 -0.006149 -0.192963 18 1 0 -1.176175 -1.096745 -1.755634 19 1 0 -0.595518 2.466990 -0.758377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053287 0.6997277 0.6531618 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6185005869 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= 0.999322 0.036576 0.001595 -0.003914 Ang= 4.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402136790154E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-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 -0.002720659 0.001284581 -0.000734302 2 6 0.001768041 0.001572439 0.000428091 3 6 0.000169863 0.000062696 0.000100950 4 6 -0.000024573 -0.000042753 0.000068910 5 6 0.000098102 -0.000037322 0.000026821 6 6 -0.000338852 -0.000033790 -0.000113956 7 6 0.002320491 -0.001725163 0.000869861 8 6 -0.002287581 -0.000499549 -0.000227386 9 1 -0.000030383 -0.000012060 -0.000050989 10 1 0.000050715 0.000031026 -0.000050889 11 1 0.000054283 -0.000029424 -0.000046887 12 1 -0.000058917 0.000004516 0.000049708 13 1 0.000322074 -0.000191948 0.000221260 14 1 0.000005846 -0.000286425 0.000108181 15 16 0.000640689 0.000249306 -0.000552926 16 8 -0.000257085 -0.000109853 -0.000306244 17 8 0.000163759 0.000015419 0.000075671 18 1 0.000057858 -0.000118297 0.000131868 19 1 0.000066330 -0.000133399 0.000002258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720659 RMS 0.000744110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003093958 RMS 0.000394479 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03425 0.00154 0.00652 0.00786 0.01131 Eigenvalues --- 0.01252 0.01549 0.01882 0.02064 0.02363 Eigenvalues --- 0.02580 0.02710 0.02766 0.02964 0.03378 Eigenvalues --- 0.03506 0.03875 0.04065 0.04450 0.04850 Eigenvalues --- 0.05085 0.05626 0.06059 0.07107 0.10146 Eigenvalues --- 0.10909 0.11039 0.11292 0.11664 0.11930 Eigenvalues --- 0.15094 0.15472 0.16294 0.25592 0.25718 Eigenvalues --- 0.26303 0.26336 0.26941 0.27372 0.27728 Eigenvalues --- 0.28135 0.33341 0.39413 0.42955 0.49046 Eigenvalues --- 0.49383 0.51416 0.53328 0.53417 0.54372 Eigenvalues --- 0.72709 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.62017 0.46951 0.28429 0.24190 -0.20394 D14 A28 D51 A31 D10 1 -0.16697 -0.16334 0.14342 -0.12053 -0.09150 RFO step: Lambda0=1.076857146D-05 Lambda=-4.76691867D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533055 RMS(Int)= 0.00002004 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75879 0.00038 0.00000 0.00001 0.00001 2.75880 R2 2.75527 0.00021 0.00000 -0.00120 -0.00120 2.75407 R3 2.58976 0.00309 0.00000 0.00661 0.00661 2.59638 R4 2.75471 -0.00012 0.00000 -0.00090 -0.00090 2.75381 R5 2.59953 -0.00194 0.00000 -0.00232 -0.00232 2.59721 R6 2.55989 0.00004 0.00000 0.00058 0.00058 2.56047 R7 2.05968 -0.00001 0.00000 -0.00009 -0.00009 2.05959 R8 2.73697 0.00004 0.00000 -0.00067 -0.00067 2.73630 R9 2.05892 -0.00001 0.00000 -0.00002 -0.00002 2.05890 R10 2.56000 -0.00017 0.00000 0.00045 0.00045 2.56045 R11 2.05893 -0.00002 0.00000 0.00000 0.00000 2.05893 R12 2.05967 0.00000 0.00000 -0.00008 -0.00008 2.05959 R13 2.04866 0.00019 0.00000 -0.00014 -0.00014 2.04852 R14 4.48299 0.00061 0.00000 -0.00455 -0.00455 4.47844 R15 2.05200 0.00008 0.00000 0.00001 0.00001 2.05201 R16 2.05071 0.00015 0.00000 0.00141 0.00141 2.05212 R17 4.47853 0.00056 0.00000 -0.00712 -0.00712 4.47141 R18 2.04910 -0.00012 0.00000 -0.00057 -0.00057 2.04853 R19 2.68979 0.00038 0.00000 0.00102 0.00102 2.69081 R20 2.69394 0.00018 0.00000 0.00026 0.00026 2.69421 A1 2.05799 0.00008 0.00000 0.00089 0.00089 2.05889 A2 2.09398 -0.00047 0.00000 -0.00226 -0.00226 2.09172 A3 2.11718 0.00039 0.00000 0.00109 0.00110 2.11828 A4 2.05945 -0.00015 0.00000 -0.00016 -0.00017 2.05928 A5 2.09229 0.00046 0.00000 -0.00167 -0.00167 2.09062 A6 2.11746 -0.00032 0.00000 0.00141 0.00141 2.11886 A7 2.11936 0.00003 0.00000 -0.00035 -0.00035 2.11901 A8 2.04370 0.00003 0.00000 0.00083 0.00083 2.04453 A9 2.11996 -0.00007 0.00000 -0.00045 -0.00045 2.11951 A10 2.10446 0.00010 0.00000 0.00025 0.00025 2.10471 A11 2.12348 -0.00010 0.00000 -0.00072 -0.00072 2.12276 A12 2.05523 -0.00001 0.00000 0.00046 0.00046 2.05570 A13 2.10466 0.00002 0.00000 0.00017 0.00017 2.10482 A14 2.05519 0.00003 0.00000 0.00047 0.00047 2.05566 A15 2.12333 -0.00005 0.00000 -0.00064 -0.00064 2.12269 A16 2.11976 -0.00009 0.00000 -0.00068 -0.00068 2.11908 A17 2.04380 0.00008 0.00000 0.00074 0.00074 2.04453 A18 2.11949 0.00001 0.00000 -0.00005 -0.00005 2.11945 A19 2.11305 0.00044 0.00000 0.00233 0.00233 2.11538 A20 1.59444 -0.00048 0.00000 -0.00088 -0.00088 1.59356 A21 2.16942 -0.00021 0.00000 -0.00207 -0.00208 2.16734 A22 1.97873 0.00012 0.00000 0.00056 0.00056 1.97929 A23 1.95298 -0.00021 0.00000 -0.00218 -0.00218 1.95079 A24 1.43861 0.00028 0.00000 0.00565 0.00565 1.44426 A25 2.17086 0.00014 0.00000 -0.00406 -0.00407 2.16679 A26 1.59458 0.00036 0.00000 0.00079 0.00079 1.59536 A27 2.11250 -0.00025 0.00000 0.00236 0.00236 2.11485 A28 1.44280 -0.00019 0.00000 0.00490 0.00491 1.44771 A29 1.94993 0.00011 0.00000 0.00083 0.00083 1.95076 A30 1.98148 -0.00016 0.00000 -0.00435 -0.00435 1.97713 A31 1.27889 0.00006 0.00000 0.00007 0.00007 1.27896 A32 1.99025 0.00014 0.00000 -0.00801 -0.00801 1.98224 A33 1.86347 -0.00025 0.00000 0.00294 0.00293 1.86640 A34 1.98152 -0.00017 0.00000 0.00194 0.00193 1.98345 A35 1.86665 0.00011 0.00000 0.00489 0.00489 1.87154 A36 2.24521 0.00008 0.00000 -0.00099 -0.00102 2.24418 D1 0.00308 -0.00004 0.00000 -0.00298 -0.00298 0.00010 D2 -2.96197 0.00005 0.00000 -0.00043 -0.00044 -2.96240 D3 2.96784 0.00000 0.00000 -0.00456 -0.00456 2.96328 D4 0.00279 0.00008 0.00000 -0.00202 -0.00202 0.00078 D5 -0.03033 0.00006 0.00000 0.00462 0.00462 -0.02571 D6 3.12891 0.00002 0.00000 0.00380 0.00380 3.13270 D7 -2.99262 0.00011 0.00000 0.00659 0.00658 -2.98604 D8 0.16662 0.00008 0.00000 0.00576 0.00576 0.17238 D9 -2.86189 -0.00001 0.00000 -0.00050 -0.00050 -2.86238 D10 -0.79325 -0.00005 0.00000 0.00039 0.00039 -0.79285 D11 0.63359 -0.00003 0.00000 0.00679 0.00679 0.64038 D12 0.09675 -0.00001 0.00000 -0.00217 -0.00217 0.09459 D13 2.16540 -0.00004 0.00000 -0.00129 -0.00128 2.16411 D14 -2.69095 -0.00003 0.00000 0.00512 0.00512 -2.68583 D15 0.02584 -0.00001 0.00000 -0.00004 -0.00005 0.02579 D16 -3.13480 0.00003 0.00000 0.00141 0.00141 -3.13338 D17 2.98821 -0.00001 0.00000 -0.00296 -0.00296 2.98525 D18 -0.17243 0.00003 0.00000 -0.00150 -0.00150 -0.17393 D19 -0.64112 -0.00004 0.00000 -0.00404 -0.00403 -0.64516 D20 0.79079 -0.00003 0.00000 0.00274 0.00274 0.79353 D21 2.86268 -0.00006 0.00000 -0.00118 -0.00118 2.86150 D22 2.68301 0.00003 0.00000 -0.00123 -0.00123 2.68178 D23 -2.16826 0.00004 0.00000 0.00555 0.00555 -2.16272 D24 -0.09637 0.00001 0.00000 0.00163 0.00163 -0.09474 D25 -0.02840 0.00003 0.00000 0.00167 0.00167 -0.02673 D26 3.11737 0.00006 0.00000 0.00269 0.00269 3.12006 D27 3.13306 -0.00002 0.00000 0.00013 0.00013 3.13319 D28 -0.00435 0.00001 0.00000 0.00116 0.00116 -0.00319 D29 0.00056 -0.00001 0.00000 -0.00010 -0.00010 0.00046 D30 -3.13647 0.00002 0.00000 0.00048 0.00048 -3.13599 D31 3.13813 -0.00004 0.00000 -0.00109 -0.00109 3.13704 D32 0.00110 -0.00001 0.00000 -0.00051 -0.00051 0.00059 D33 0.02923 -0.00004 0.00000 -0.00313 -0.00313 0.02611 D34 -3.13077 0.00000 0.00000 -0.00226 -0.00226 -3.13303 D35 -3.11711 -0.00007 0.00000 -0.00373 -0.00372 -3.12083 D36 0.00607 -0.00003 0.00000 -0.00286 -0.00286 0.00322 D37 0.87811 -0.00035 0.00000 0.00155 0.00154 0.87966 D38 -1.02104 -0.00017 0.00000 -0.00195 -0.00195 -1.02299 D39 2.67832 -0.00016 0.00000 0.00611 0.00610 2.68443 D40 3.05856 -0.00007 0.00000 0.00390 0.00390 3.06246 D41 1.15941 0.00011 0.00000 0.00040 0.00041 1.15981 D42 -1.42441 0.00012 0.00000 0.00846 0.00845 -1.41596 D43 -1.29370 -0.00019 0.00000 0.00387 0.00387 -1.28984 D44 3.09033 -0.00001 0.00000 0.00037 0.00038 3.09070 D45 0.50651 0.00000 0.00000 0.00843 0.00842 0.51493 D46 -0.87563 -0.00044 0.00000 -0.00404 -0.00404 -0.87966 D47 1.03462 -0.00024 0.00000 -0.01317 -0.01318 1.02144 D48 -2.67167 -0.00017 0.00000 -0.00604 -0.00604 -2.67771 D49 1.29736 -0.00034 0.00000 -0.00854 -0.00853 1.28883 D50 -3.07558 -0.00013 0.00000 -0.01767 -0.01767 -3.09325 D51 -0.49868 -0.00007 0.00000 -0.01054 -0.01054 -0.50922 D52 -3.05642 -0.00030 0.00000 -0.00571 -0.00571 -3.06213 D53 -1.14618 -0.00009 0.00000 -0.01484 -0.01485 -1.16103 D54 1.43072 -0.00002 0.00000 -0.00771 -0.00771 1.42301 Item Value Threshold Converged? Maximum Force 0.003094 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.027577 0.001800 NO RMS Displacement 0.005327 0.001200 NO Predicted change in Energy=-1.848683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755165 -0.704733 0.480891 2 6 0 -0.784739 0.752492 0.397748 3 6 0 -1.980714 1.382273 -0.146867 4 6 0 -3.049696 0.647555 -0.538448 5 6 0 -3.020379 -0.797808 -0.456365 6 6 0 -1.923749 -1.439777 0.013868 7 6 0 0.419478 -1.348479 0.786709 8 6 0 0.363533 1.472709 0.625097 9 1 0 -1.984893 2.470324 -0.209924 10 1 0 -3.953162 1.115899 -0.927634 11 1 0 -3.903097 -1.343316 -0.788518 12 1 0 -1.883916 -2.527269 0.074158 13 1 0 0.540786 -2.410737 0.607779 14 1 0 1.111541 1.209191 1.366918 15 16 0 1.622851 0.006816 -0.740196 16 8 0 1.144049 -0.079913 -2.078392 17 8 0 2.971295 0.054614 -0.279681 18 1 0 1.156584 -0.971645 1.489420 19 1 0 0.442898 2.511501 0.325526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.500329 1.457252 0.000000 4 C 2.851773 2.453060 1.354943 0.000000 5 C 2.453223 2.851495 2.435045 1.447988 0.000000 6 C 1.457391 2.500150 2.827197 2.435111 1.354932 7 C 1.373943 2.452654 3.753597 4.216084 3.698795 8 C 2.452251 1.374384 2.469737 3.699305 4.216120 9 H 3.474255 2.181875 1.089885 2.136404 3.437099 10 H 3.940283 3.453636 2.138014 1.089524 2.180471 11 H 3.453789 3.940024 3.396484 2.180457 1.089539 12 H 2.182005 3.474152 3.916981 3.437126 2.136361 13 H 2.146169 3.436154 4.616750 4.853716 4.051647 14 H 2.816513 2.178014 3.447251 4.611047 4.942182 15 S 2.766281 2.765400 3.902512 4.720588 4.720970 16 O 3.247667 3.247212 3.953848 4.526382 4.526455 17 O 3.878348 3.879915 5.128616 6.055648 6.054584 18 H 2.177879 2.816582 4.249823 4.942353 4.611216 19 H 3.435645 2.146258 2.715181 4.052032 4.853572 6 7 8 9 10 6 C 0.000000 7 C 2.469075 0.000000 8 C 3.753377 2.826367 0.000000 9 H 3.916978 4.621421 2.684698 0.000000 10 H 3.396531 5.303971 4.601320 2.494726 0.000000 11 H 2.137977 4.600654 5.304002 4.307915 2.463655 12 H 1.089890 2.683822 4.621081 5.006679 4.307904 13 H 2.714669 1.084032 3.887528 5.556299 5.915254 14 H 4.249796 2.712429 1.085935 3.696592 5.561015 15 S 3.903795 2.369888 2.366167 4.400668 5.688332 16 O 3.954511 3.216064 3.213828 4.448051 5.360575 17 O 5.126483 3.101230 3.103230 5.514011 7.035217 18 H 3.447441 1.085879 2.711245 4.960221 6.025736 19 H 4.616357 3.887504 1.084034 2.486477 4.779483 11 12 13 14 15 11 H 0.000000 12 H 2.494603 0.000000 13 H 4.778821 2.485460 0.000000 14 H 6.025594 4.960356 3.742451 0.000000 15 S 5.688698 4.402519 2.971946 2.479329 0.000000 16 O 5.360377 4.448774 3.607240 3.678723 1.423918 17 O 7.033519 5.510390 3.573921 2.739164 1.425714 18 H 5.561251 3.696968 1.796521 2.184738 2.479108 19 H 5.915097 5.555759 4.931296 1.796550 2.966732 16 17 18 19 16 O 0.000000 17 O 2.567545 0.000000 18 H 3.677584 2.734246 0.000000 19 H 3.603590 3.577060 3.741163 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655912 -0.730810 -0.644000 2 6 0 0.656239 0.729084 -0.645561 3 6 0 1.801977 1.413327 -0.060171 4 6 0 2.853479 0.724213 0.445135 5 6 0 2.853144 -0.723774 0.447066 6 6 0 1.801632 -1.413869 -0.056849 7 6 0 -0.484605 -1.414705 -0.989294 8 6 0 -0.485324 1.411660 -0.991759 9 1 0 1.784295 2.503068 -0.061565 10 1 0 3.720630 1.232423 0.865652 11 1 0 3.719841 -1.231229 0.869466 12 1 0 1.783549 -2.503608 -0.055127 13 1 0 -0.600683 -2.467014 -0.756276 14 1 0 -1.176655 1.090552 -1.765196 15 16 0 -1.811005 0.002445 0.370382 16 8 0 -1.423236 0.003164 1.740483 17 8 0 -3.125501 -0.003684 -0.181634 18 1 0 -1.178057 -1.094182 -1.760994 19 1 0 -0.601677 2.464280 -0.760278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054536 0.7009998 0.6545091 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7052830385 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 -0.000788 -0.000606 0.000022 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400274436294E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 -0.000258526 0.000081850 -0.000022665 2 6 0.000076513 -0.000043622 0.000004659 3 6 -0.000010716 -0.000015892 0.000011513 4 6 0.000034052 0.000013528 0.000002292 5 6 0.000038581 -0.000021276 0.000006870 6 6 -0.000047361 0.000026645 -0.000044029 7 6 0.000213059 -0.000058540 0.000030108 8 6 -0.000091219 0.000116952 0.000049010 9 1 -0.000000702 0.000000682 -0.000005194 10 1 0.000002911 0.000001019 -0.000005009 11 1 -0.000002680 0.000000357 0.000007431 12 1 -0.000004502 0.000001387 0.000015346 13 1 0.000011297 0.000019461 -0.000006020 14 1 0.000013744 -0.000041131 -0.000034210 15 16 0.000035656 -0.000215575 -0.000011514 16 8 -0.000016426 0.000057497 -0.000005602 17 8 0.000011889 0.000090579 -0.000003975 18 1 -0.000015739 -0.000022763 0.000019478 19 1 0.000010168 0.000008841 -0.000008488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258526 RMS 0.000063509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224365 RMS 0.000029553 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03566 0.00583 0.00648 0.00752 0.01123 Eigenvalues --- 0.01241 0.01594 0.01847 0.02050 0.02247 Eigenvalues --- 0.02481 0.02695 0.02767 0.02926 0.03077 Eigenvalues --- 0.03417 0.03829 0.04015 0.04330 0.04692 Eigenvalues --- 0.05071 0.05627 0.06062 0.07110 0.10118 Eigenvalues --- 0.10910 0.11053 0.11284 0.11666 0.11889 Eigenvalues --- 0.15094 0.15474 0.16300 0.25594 0.25719 Eigenvalues --- 0.26311 0.26339 0.26958 0.27398 0.27728 Eigenvalues --- 0.28135 0.33521 0.39514 0.43521 0.48849 Eigenvalues --- 0.49383 0.51409 0.53373 0.53501 0.54550 Eigenvalues --- 0.72778 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.60007 0.48041 0.28908 0.24726 -0.21322 D14 A28 D51 A31 D38 1 -0.17413 -0.15820 0.12253 -0.11592 0.10357 RFO step: Lambda0=3.924048990D-08 Lambda=-1.06383867D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056474 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75880 -0.00001 0.00000 -0.00010 -0.00010 2.75870 R2 2.75407 0.00001 0.00000 -0.00009 -0.00009 2.75398 R3 2.59638 0.00022 0.00000 0.00079 0.00079 2.59717 R4 2.75381 -0.00002 0.00000 0.00003 0.00003 2.75384 R5 2.59721 -0.00002 0.00000 0.00004 0.00004 2.59725 R6 2.56047 -0.00003 0.00000 -0.00004 -0.00004 2.56043 R7 2.05959 0.00000 0.00000 0.00002 0.00002 2.05960 R8 2.73630 0.00000 0.00000 -0.00002 -0.00002 2.73629 R9 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R10 2.56045 -0.00005 0.00000 -0.00006 -0.00006 2.56039 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.04852 -0.00002 0.00000 -0.00005 -0.00005 2.04848 R14 4.47844 0.00001 0.00000 -0.00194 -0.00194 4.47650 R15 2.05201 -0.00001 0.00000 -0.00001 -0.00001 2.05200 R16 2.05212 0.00000 0.00000 -0.00001 -0.00001 2.05211 R17 4.47141 0.00005 0.00000 0.00023 0.00023 4.47164 R18 2.04853 0.00001 0.00000 -0.00004 -0.00004 2.04849 R19 2.69081 0.00001 0.00000 0.00004 0.00004 2.69085 R20 2.69421 0.00001 0.00000 0.00008 0.00008 2.69429 A1 2.05889 0.00001 0.00000 0.00018 0.00018 2.05907 A2 2.09172 -0.00006 0.00000 -0.00038 -0.00038 2.09133 A3 2.11828 0.00005 0.00000 0.00010 0.00010 2.11837 A4 2.05928 -0.00002 0.00000 -0.00017 -0.00017 2.05911 A5 2.09062 0.00006 0.00000 0.00045 0.00045 2.09106 A6 2.11886 -0.00005 0.00000 -0.00032 -0.00032 2.11854 A7 2.11901 0.00001 0.00000 0.00005 0.00005 2.11905 A8 2.04453 0.00000 0.00000 -0.00003 -0.00003 2.04450 A9 2.11951 -0.00001 0.00000 -0.00002 -0.00002 2.11949 A10 2.10471 0.00001 0.00000 0.00003 0.00003 2.10474 A11 2.12276 -0.00001 0.00000 0.00000 0.00000 2.12276 A12 2.05570 0.00000 0.00000 -0.00003 -0.00003 2.05566 A13 2.10482 0.00000 0.00000 -0.00004 -0.00004 2.10478 A14 2.05566 0.00000 0.00000 -0.00001 -0.00001 2.05565 A15 2.12269 0.00000 0.00000 0.00005 0.00005 2.12275 A16 2.11908 0.00000 0.00000 -0.00005 -0.00005 2.11903 A17 2.04453 0.00000 0.00000 -0.00002 -0.00002 2.04451 A18 2.11945 0.00000 0.00000 0.00006 0.00006 2.11951 A19 2.11538 0.00001 0.00000 -0.00021 -0.00021 2.11516 A20 1.59356 -0.00001 0.00000 0.00029 0.00029 1.59385 A21 2.16734 0.00000 0.00000 -0.00009 -0.00009 2.16725 A22 1.97929 -0.00001 0.00000 -0.00052 -0.00052 1.97877 A23 1.95079 -0.00001 0.00000 0.00008 0.00008 1.95088 A24 1.44426 0.00003 0.00000 0.00088 0.00088 1.44514 A25 2.16679 0.00000 0.00000 -0.00036 -0.00036 2.16642 A26 1.59536 -0.00001 0.00000 -0.00041 -0.00041 1.59495 A27 2.11485 0.00000 0.00000 0.00029 0.00029 2.11515 A28 1.44771 -0.00003 0.00000 -0.00080 -0.00080 1.44691 A29 1.95076 0.00001 0.00000 0.00022 0.00022 1.95098 A30 1.97713 0.00000 0.00000 0.00069 0.00069 1.97783 A31 1.27896 0.00002 0.00000 0.00041 0.00041 1.27937 A32 1.98224 0.00001 0.00000 0.00069 0.00069 1.98293 A33 1.86640 0.00003 0.00000 0.00093 0.00093 1.86733 A34 1.98345 -0.00003 0.00000 -0.00014 -0.00014 1.98331 A35 1.87154 -0.00003 0.00000 -0.00133 -0.00133 1.87021 A36 2.24418 0.00001 0.00000 -0.00024 -0.00024 2.24394 D1 0.00010 0.00000 0.00000 -0.00019 -0.00019 -0.00009 D2 -2.96240 0.00001 0.00000 0.00012 0.00012 -2.96229 D3 2.96328 0.00000 0.00000 -0.00081 -0.00081 2.96247 D4 0.00078 0.00001 0.00000 -0.00051 -0.00051 0.00027 D5 -0.02571 0.00000 0.00000 0.00005 0.00005 -0.02566 D6 3.13270 0.00000 0.00000 0.00025 0.00025 3.13295 D7 -2.98604 0.00002 0.00000 0.00073 0.00073 -2.98530 D8 0.17238 0.00002 0.00000 0.00093 0.00093 0.17331 D9 -2.86238 0.00001 0.00000 0.00081 0.00081 -2.86158 D10 -0.79285 0.00000 0.00000 0.00030 0.00030 -0.79256 D11 0.64038 0.00002 0.00000 0.00157 0.00157 0.64195 D12 0.09459 0.00000 0.00000 0.00017 0.00017 0.09475 D13 2.16411 -0.00001 0.00000 -0.00034 -0.00034 2.16378 D14 -2.68583 0.00001 0.00000 0.00093 0.00093 -2.68490 D15 0.02579 0.00000 0.00000 0.00004 0.00004 0.02583 D16 -3.13338 0.00000 0.00000 0.00011 0.00011 -3.13328 D17 2.98525 0.00000 0.00000 -0.00019 -0.00019 2.98506 D18 -0.17393 0.00000 0.00000 -0.00012 -0.00012 -0.17405 D19 -0.64516 0.00003 0.00000 0.00105 0.00105 -0.64411 D20 0.79353 -0.00002 0.00000 -0.00018 -0.00018 0.79335 D21 2.86150 -0.00001 0.00000 0.00048 0.00048 2.86199 D22 2.68178 0.00003 0.00000 0.00135 0.00135 2.68313 D23 -2.16272 -0.00001 0.00000 0.00012 0.00012 -2.16260 D24 -0.09474 -0.00001 0.00000 0.00078 0.00078 -0.09396 D25 -0.02673 0.00001 0.00000 0.00025 0.00025 -0.02648 D26 3.12006 0.00000 0.00000 0.00028 0.00028 3.12034 D27 3.13319 0.00000 0.00000 0.00019 0.00019 3.13338 D28 -0.00319 0.00000 0.00000 0.00021 0.00021 -0.00298 D29 0.00046 -0.00001 0.00000 -0.00041 -0.00041 0.00005 D30 -3.13599 -0.00001 0.00000 -0.00060 -0.00060 -3.13659 D31 3.13704 0.00000 0.00000 -0.00043 -0.00043 3.13661 D32 0.00059 -0.00001 0.00000 -0.00062 -0.00062 -0.00003 D33 0.02611 0.00000 0.00000 0.00025 0.00025 0.02635 D34 -3.13303 0.00000 0.00000 0.00004 0.00004 -3.13299 D35 -3.12083 0.00000 0.00000 0.00045 0.00045 -3.12038 D36 0.00322 0.00000 0.00000 0.00024 0.00024 0.00346 D37 0.87966 0.00000 0.00000 -0.00013 -0.00013 0.87953 D38 -1.02299 0.00003 0.00000 -0.00001 -0.00001 -1.02299 D39 2.68443 -0.00004 0.00000 -0.00167 -0.00167 2.68275 D40 3.06246 0.00000 0.00000 -0.00039 -0.00039 3.06207 D41 1.15981 0.00003 0.00000 -0.00026 -0.00026 1.15955 D42 -1.41596 -0.00004 0.00000 -0.00193 -0.00193 -1.41789 D43 -1.28984 0.00000 0.00000 0.00006 0.00006 -1.28978 D44 3.09070 0.00003 0.00000 0.00018 0.00018 3.09088 D45 0.51493 -0.00004 0.00000 -0.00149 -0.00149 0.51344 D46 -0.87966 0.00000 0.00000 0.00011 0.00011 -0.87955 D47 1.02144 0.00002 0.00000 0.00104 0.00104 1.02248 D48 -2.67771 -0.00005 0.00000 -0.00130 -0.00130 -2.67901 D49 1.28883 0.00000 0.00000 -0.00016 -0.00016 1.28867 D50 -3.09325 0.00002 0.00000 0.00077 0.00077 -3.09248 D51 -0.50922 -0.00004 0.00000 -0.00157 -0.00157 -0.51079 D52 -3.06213 0.00000 0.00000 -0.00022 -0.00022 -3.06236 D53 -1.16103 0.00002 0.00000 0.00071 0.00071 -1.16032 D54 1.42301 -0.00005 0.00000 -0.00164 -0.00164 1.42137 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003486 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-5.122918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755430 -0.704840 0.481152 2 6 0 -0.784650 0.752336 0.397972 3 6 0 -1.980456 1.382161 -0.147007 4 6 0 -3.049426 0.647556 -0.538758 5 6 0 -3.020478 -0.797781 -0.456240 6 6 0 -1.923999 -1.439822 0.014149 7 6 0 0.419809 -1.348629 0.786470 8 6 0 0.363521 1.472811 0.625149 9 1 0 -1.984471 2.470212 -0.210244 10 1 0 -3.952646 1.115967 -0.928450 11 1 0 -3.903419 -1.343147 -0.788031 12 1 0 -1.884321 -2.527301 0.074777 13 1 0 0.541157 -2.410740 0.606838 14 1 0 1.111868 1.208696 1.366410 15 16 0 1.622363 0.006139 -0.739955 16 8 0 1.143920 -0.079830 -2.078350 17 8 0 2.970788 0.056458 -0.279521 18 1 0 1.156574 -0.972243 1.489772 19 1 0 0.442801 2.511695 0.325957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459841 0.000000 3 C 2.500170 1.457270 0.000000 4 C 2.851598 2.453091 1.354921 0.000000 5 C 2.453118 2.851573 2.435040 1.447980 0.000000 6 C 1.457342 2.500199 2.827145 2.435044 1.354898 7 C 1.374362 2.452694 3.753648 4.216228 3.699100 8 C 2.452539 1.374405 2.469549 3.699180 4.216212 9 H 3.474123 2.181879 1.089894 2.136381 3.437093 10 H 3.940116 3.453668 2.138000 1.089530 2.180448 11 H 3.453708 3.940098 3.396469 2.180445 1.089538 12 H 2.181949 3.474155 3.916928 3.437093 2.136368 13 H 2.146399 3.436050 4.616591 4.853643 4.051791 14 H 2.816399 2.177824 3.447172 4.610956 4.942094 15 S 2.765953 2.765031 3.901965 4.719906 4.720462 16 O 3.247956 3.247161 3.953383 4.525880 4.526467 17 O 3.878517 3.878989 5.127365 6.054715 6.054438 18 H 2.178205 2.816833 4.250085 4.942582 4.611417 19 H 3.435977 2.146431 2.715091 4.051962 4.853737 6 7 8 9 10 6 C 0.000000 7 C 2.469460 0.000000 8 C 3.753598 2.826609 0.000000 9 H 3.916935 4.621424 2.684355 0.000000 10 H 3.396463 5.304108 4.601120 2.494697 0.000000 11 H 2.137976 4.601020 5.304099 4.307889 2.463613 12 H 1.089890 2.684174 4.621319 5.006636 4.307881 13 H 2.714951 1.084007 3.887654 5.556088 5.915153 14 H 4.249676 2.712045 1.085932 3.696563 5.560961 15 S 3.903353 2.368862 2.366288 4.400171 5.687529 16 O 3.954777 3.215802 3.213818 4.447400 5.359775 17 O 5.126796 3.101306 3.101987 5.512314 7.034032 18 H 3.447611 1.085874 2.711972 4.960516 6.025990 19 H 4.616650 3.887764 1.084012 2.486138 4.779283 11 12 13 14 15 11 H 0.000000 12 H 2.494677 0.000000 13 H 4.779086 2.485884 0.000000 14 H 6.025498 4.960155 3.742055 0.000000 15 S 5.688335 4.402152 2.970549 2.478613 0.000000 16 O 5.360645 4.449305 3.606480 3.678002 1.423938 17 O 7.033647 5.511209 3.574326 2.737211 1.425756 18 H 5.561428 3.696952 1.796548 2.184883 2.479087 19 H 5.915269 5.556084 4.931423 1.796664 2.967380 16 17 18 19 16 O 0.000000 17 O 2.567452 0.000000 18 H 3.678051 2.734958 0.000000 19 H 3.603924 3.575683 3.741893 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656146 -0.730879 -0.644169 2 6 0 0.655904 0.728961 -0.645796 3 6 0 1.801382 1.413468 -0.060163 4 6 0 2.852988 0.724659 0.445284 5 6 0 2.853263 -0.723321 0.446888 6 6 0 1.801985 -1.413676 -0.057069 7 6 0 -0.484919 -1.414987 -0.988896 8 6 0 -0.485693 1.411620 -0.991805 9 1 0 1.783365 2.503212 -0.061449 10 1 0 3.719808 1.233111 0.866205 11 1 0 3.720303 -1.230500 0.868914 12 1 0 1.784239 -2.503420 -0.055610 13 1 0 -0.600919 -2.467111 -0.755123 14 1 0 -1.177389 1.089796 -1.764613 15 16 0 -1.810590 0.001510 0.370384 16 8 0 -1.423126 0.003127 1.740592 17 8 0 -3.125144 -0.002321 -0.181624 18 1 0 -1.178075 -1.095084 -1.761113 19 1 0 -0.602079 2.464308 -0.760754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053981 0.7011143 0.6546051 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7114575984 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 0.000008 -0.000022 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400207479777E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-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 0.000047205 -0.000005769 0.000011117 2 6 -0.000026211 -0.000051379 -0.000029589 3 6 0.000010165 0.000007693 0.000043225 4 6 -0.000004600 -0.000020629 -0.000008744 5 6 -0.000020619 0.000025612 -0.000009137 6 6 0.000043441 0.000007452 0.000020519 7 6 -0.000028095 0.000105875 -0.000096751 8 6 -0.000007656 -0.000026168 0.000026785 9 1 -0.000001240 -0.000000863 -0.000007831 10 1 0.000002101 0.000002624 -0.000001088 11 1 0.000002936 -0.000002070 -0.000004629 12 1 -0.000005326 0.000000182 0.000011248 13 1 0.000002110 0.000011286 -0.000000390 14 1 0.000009777 0.000015260 0.000013237 15 16 0.000019439 -0.000131255 0.000037071 16 8 -0.000020180 0.000029315 0.000004568 17 8 -0.000000626 0.000049233 -0.000012447 18 1 -0.000031865 -0.000010235 0.000022321 19 1 0.000009245 -0.000006163 -0.000019483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131255 RMS 0.000032810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079837 RMS 0.000016006 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03906 0.00402 0.00660 0.00767 0.01125 Eigenvalues --- 0.01228 0.01629 0.01808 0.01890 0.02097 Eigenvalues --- 0.02404 0.02694 0.02769 0.02834 0.03022 Eigenvalues --- 0.03430 0.03765 0.03990 0.04214 0.04623 Eigenvalues --- 0.05105 0.05631 0.06065 0.07127 0.10093 Eigenvalues --- 0.10910 0.11050 0.11282 0.11652 0.11932 Eigenvalues --- 0.15094 0.15476 0.16305 0.25596 0.25726 Eigenvalues --- 0.26315 0.26340 0.26972 0.27411 0.27729 Eigenvalues --- 0.28135 0.33586 0.39618 0.43979 0.48850 Eigenvalues --- 0.49386 0.51413 0.53400 0.53558 0.54790 Eigenvalues --- 0.72832 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D11 D22 1 0.55874 0.50982 0.26517 -0.25062 0.22106 D14 D51 A28 A31 D54 1 -0.20151 0.14853 -0.14250 -0.10841 0.10557 RFO step: Lambda0=6.815924735D-08 Lambda=-8.74654514D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120917 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 -0.00006 0.00000 -0.00003 -0.00003 2.75867 R2 2.75398 -0.00003 0.00000 -0.00006 -0.00006 2.75392 R3 2.59717 -0.00008 0.00000 -0.00048 -0.00048 2.59669 R4 2.75384 -0.00001 0.00000 0.00009 0.00009 2.75393 R5 2.59725 0.00000 0.00000 -0.00037 -0.00037 2.59688 R6 2.56043 0.00000 0.00000 -0.00002 -0.00002 2.56040 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73629 -0.00002 0.00000 0.00006 0.00006 2.73635 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56039 0.00002 0.00000 0.00005 0.00005 2.56044 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.04848 -0.00001 0.00000 0.00010 0.00010 2.04857 R14 4.47650 -0.00005 0.00000 -0.00234 -0.00234 4.47416 R15 2.05200 -0.00001 0.00000 0.00004 0.00004 2.05205 R16 2.05211 0.00001 0.00000 -0.00008 -0.00008 2.05203 R17 4.47164 0.00000 0.00000 0.00545 0.00545 4.47708 R18 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R19 2.69085 0.00000 0.00000 -0.00003 -0.00003 2.69082 R20 2.69429 0.00000 0.00000 -0.00010 -0.00010 2.69419 A1 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 A2 2.09133 0.00000 0.00000 -0.00029 -0.00029 2.09105 A3 2.11837 0.00000 0.00000 0.00025 0.00025 2.11862 A4 2.05911 0.00002 0.00000 0.00005 0.00005 2.05917 A5 2.09106 -0.00001 0.00000 -0.00023 -0.00023 2.09084 A6 2.11854 0.00000 0.00000 0.00022 0.00022 2.11876 A7 2.11905 0.00000 0.00000 -0.00005 -0.00005 2.11901 A8 2.04450 0.00001 0.00000 0.00004 0.00004 2.04454 A9 2.11949 0.00000 0.00000 0.00002 0.00002 2.11951 A10 2.10474 -0.00001 0.00000 0.00001 0.00001 2.10476 A11 2.12276 0.00000 0.00000 -0.00004 -0.00004 2.12273 A12 2.05566 0.00001 0.00000 0.00003 0.00003 2.05569 A13 2.10478 -0.00001 0.00000 0.00000 0.00000 2.10478 A14 2.05565 0.00001 0.00000 0.00004 0.00004 2.05569 A15 2.12275 0.00000 0.00000 -0.00003 -0.00003 2.12271 A16 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04451 0.00000 0.00000 0.00004 0.00004 2.04455 A18 2.11951 0.00000 0.00000 -0.00006 -0.00006 2.11945 A19 2.11516 -0.00001 0.00000 -0.00024 -0.00024 2.11492 A20 1.59385 0.00003 0.00000 0.00107 0.00107 1.59492 A21 2.16725 0.00000 0.00000 0.00011 0.00011 2.16736 A22 1.97877 -0.00002 0.00000 -0.00169 -0.00169 1.97708 A23 1.95088 0.00000 0.00000 -0.00030 -0.00030 1.95057 A24 1.44514 0.00001 0.00000 0.00187 0.00187 1.44700 A25 2.16642 0.00001 0.00000 0.00084 0.00084 2.16726 A26 1.59495 0.00001 0.00000 -0.00091 -0.00091 1.59404 A27 2.11515 -0.00001 0.00000 0.00023 0.00023 2.11537 A28 1.44691 0.00000 0.00000 -0.00099 -0.00099 1.44593 A29 1.95098 0.00000 0.00000 -0.00048 -0.00048 1.95050 A30 1.97783 -0.00001 0.00000 0.00041 0.00041 1.97823 A31 1.27937 -0.00003 0.00000 -0.00097 -0.00097 1.27840 A32 1.98293 0.00000 0.00000 -0.00073 -0.00073 1.98219 A33 1.86733 0.00004 0.00000 0.00215 0.00215 1.86948 A34 1.98331 -0.00001 0.00000 -0.00025 -0.00025 1.98305 A35 1.87021 -0.00001 0.00000 -0.00092 -0.00091 1.86929 A36 2.24394 0.00000 0.00000 0.00021 0.00021 2.24415 D1 -0.00009 0.00000 0.00000 -0.00085 -0.00085 -0.00093 D2 -2.96229 0.00000 0.00000 -0.00114 -0.00114 -2.96342 D3 2.96247 0.00000 0.00000 -0.00111 -0.00111 2.96136 D4 0.00027 0.00000 0.00000 -0.00140 -0.00140 -0.00113 D5 -0.02566 0.00001 0.00000 0.00114 0.00114 -0.02453 D6 3.13295 0.00001 0.00000 0.00136 0.00136 3.13431 D7 -2.98530 0.00001 0.00000 0.00146 0.00146 -2.98384 D8 0.17331 0.00001 0.00000 0.00168 0.00168 0.17499 D9 -2.86158 0.00000 0.00000 0.00064 0.00064 -2.86093 D10 -0.79256 -0.00001 0.00000 -0.00075 -0.00075 -0.79331 D11 0.64195 0.00002 0.00000 0.00223 0.00223 0.64418 D12 0.09475 0.00000 0.00000 0.00035 0.00035 0.09510 D13 2.16378 -0.00001 0.00000 -0.00105 -0.00105 2.16273 D14 -2.68490 0.00003 0.00000 0.00193 0.00193 -2.68297 D15 0.02583 0.00000 0.00000 -0.00017 -0.00017 0.02566 D16 -3.13328 0.00000 0.00000 0.00035 0.00035 -3.13292 D17 2.98506 -0.00001 0.00000 0.00007 0.00007 2.98513 D18 -0.17405 0.00000 0.00000 0.00060 0.00060 -0.17345 D19 -0.64411 -0.00001 0.00000 0.00255 0.00255 -0.64156 D20 0.79335 0.00000 0.00000 0.00068 0.00068 0.79403 D21 2.86199 -0.00001 0.00000 0.00061 0.00061 2.86260 D22 2.68313 -0.00001 0.00000 0.00227 0.00227 2.68540 D23 -2.16260 0.00000 0.00000 0.00040 0.00040 -2.16220 D24 -0.09396 -0.00002 0.00000 0.00033 0.00033 -0.09363 D25 -0.02648 0.00001 0.00000 0.00095 0.00095 -0.02553 D26 3.12034 0.00001 0.00000 0.00090 0.00090 3.12125 D27 3.13338 0.00000 0.00000 0.00040 0.00040 3.13378 D28 -0.00298 0.00000 0.00000 0.00035 0.00035 -0.00263 D29 0.00005 0.00000 0.00000 -0.00068 -0.00068 -0.00062 D30 -3.13659 0.00000 0.00000 -0.00084 -0.00084 -3.13743 D31 3.13661 0.00000 0.00000 -0.00063 -0.00063 3.13598 D32 -0.00003 0.00000 0.00000 -0.00079 -0.00079 -0.00082 D33 0.02635 0.00000 0.00000 -0.00039 -0.00039 0.02596 D34 -3.13299 -0.00001 0.00000 -0.00062 -0.00062 -3.13362 D35 -3.12038 -0.00001 0.00000 -0.00022 -0.00022 -3.12061 D36 0.00346 -0.00001 0.00000 -0.00045 -0.00045 0.00300 D37 0.87953 0.00000 0.00000 0.00042 0.00042 0.87995 D38 -1.02299 0.00002 0.00000 0.00092 0.00092 -1.02207 D39 2.68275 -0.00002 0.00000 -0.00130 -0.00130 2.68145 D40 3.06207 0.00001 0.00000 0.00017 0.00017 3.06224 D41 1.15955 0.00002 0.00000 0.00067 0.00067 1.16022 D42 -1.41789 -0.00002 0.00000 -0.00156 -0.00156 -1.41945 D43 -1.28978 0.00001 0.00000 0.00056 0.00056 -1.28922 D44 3.09088 0.00003 0.00000 0.00107 0.00107 3.09195 D45 0.51344 -0.00002 0.00000 -0.00116 -0.00116 0.51228 D46 -0.87955 0.00001 0.00000 -0.00077 -0.00077 -0.88032 D47 1.02248 0.00000 0.00000 -0.00188 -0.00188 1.02060 D48 -2.67901 -0.00003 0.00000 -0.00306 -0.00306 -2.68207 D49 1.28867 0.00002 0.00000 0.00026 0.00026 1.28893 D50 -3.09248 0.00001 0.00000 -0.00086 -0.00086 -3.09334 D51 -0.51079 -0.00002 0.00000 -0.00203 -0.00203 -0.51282 D52 -3.06236 0.00002 0.00000 -0.00067 -0.00067 -3.06302 D53 -1.16032 0.00001 0.00000 -0.00178 -0.00178 -1.16211 D54 1.42137 -0.00002 0.00000 -0.00296 -0.00296 1.41841 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005107 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-4.030427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755398 -0.704610 0.481501 2 6 0 -0.784878 0.752559 0.398589 3 6 0 -1.980512 1.382327 -0.146963 4 6 0 -3.049016 0.647572 -0.539656 5 6 0 -3.020187 -0.797766 -0.456517 6 6 0 -1.923949 -1.439679 0.014691 7 6 0 0.420067 -1.347809 0.786055 8 6 0 0.362923 1.472883 0.626922 9 1 0 -1.984570 2.470369 -0.210298 10 1 0 -3.951783 1.115867 -0.930546 11 1 0 -3.903031 -1.343249 -0.788356 12 1 0 -1.884635 -2.527119 0.076308 13 1 0 0.541741 -2.409793 0.605590 14 1 0 1.112188 1.208066 1.366940 15 16 0 1.622409 0.004527 -0.740775 16 8 0 1.142187 -0.081929 -2.078484 17 8 0 2.971250 0.057722 -0.282046 18 1 0 1.156215 -0.972246 1.490477 19 1 0 0.442484 2.512005 0.328659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459824 0.000000 3 C 2.500235 1.457317 0.000000 4 C 2.851639 2.453089 1.354908 0.000000 5 C 2.453126 2.851547 2.435067 1.448014 0.000000 6 C 1.457309 2.500153 2.827198 2.435096 1.354927 7 C 1.374109 2.452257 3.753257 4.215874 3.698902 8 C 2.452196 1.374209 2.469572 3.699104 4.216055 9 H 3.474183 2.181943 1.089892 2.136378 3.437126 10 H 3.940164 3.453676 2.137969 1.089533 2.180497 11 H 3.453692 3.940067 3.396502 2.180495 1.089533 12 H 2.181948 3.474136 3.916990 3.437129 2.136362 13 H 2.146070 3.435584 4.616088 4.853103 4.051424 14 H 2.816063 2.178084 3.447762 4.611386 4.942154 15 S 2.766008 2.766357 3.902817 4.719764 4.719976 16 O 3.246858 3.247436 3.952982 4.523975 4.524219 17 O 3.879698 3.880021 5.127648 6.054576 6.054719 18 H 2.178055 2.816915 4.250209 4.942592 4.611243 19 H 3.435825 2.146383 2.715382 4.052241 4.853986 6 7 8 9 10 6 C 0.000000 7 C 2.469383 0.000000 8 C 3.753349 2.825755 0.000000 9 H 3.916985 4.620983 2.684519 0.000000 10 H 3.396527 5.303724 4.601071 2.494666 0.000000 11 H 2.137977 4.600865 5.303958 4.307937 2.463706 12 H 1.089894 2.684430 4.621116 5.006697 4.307924 13 H 2.714758 1.084059 3.886851 5.555530 5.914538 14 H 4.249384 2.710896 1.085888 3.697432 5.561541 15 S 3.902963 2.367625 2.369170 4.401373 5.687065 16 O 3.952982 3.213953 3.216195 4.447579 5.357332 17 O 5.127693 3.102401 3.103590 5.512365 7.033392 18 H 3.447296 1.085897 2.711770 4.960722 6.026044 19 H 4.616751 3.886885 1.084004 2.486524 4.779579 11 12 13 14 15 11 H 0.000000 12 H 2.494617 0.000000 13 H 4.778766 2.486203 0.000000 14 H 6.025523 4.959666 3.740852 0.000000 15 S 5.687640 4.401842 2.968078 2.480180 0.000000 16 O 5.358133 4.447891 3.603296 3.679121 1.423922 17 O 7.033833 5.512662 3.574779 2.738350 1.425705 18 H 5.561177 3.696521 1.796426 2.184253 2.479901 19 H 5.915590 5.556252 4.930582 1.796326 2.970414 16 17 18 19 16 O 0.000000 17 O 2.567521 0.000000 18 H 3.678362 2.738070 0.000000 19 H 3.607273 3.576468 3.741556 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656038 -0.729480 -0.645917 2 6 0 0.656368 0.730344 -0.645320 3 6 0 1.801662 1.413598 -0.057750 4 6 0 2.852509 0.723616 0.447642 5 6 0 2.852654 -0.724398 0.446181 6 6 0 1.801626 -1.413599 -0.059949 7 6 0 -0.485387 -1.412145 -0.991306 8 6 0 -0.484577 1.413610 -0.991503 9 1 0 1.783902 2.503344 -0.057092 10 1 0 3.718820 1.231123 0.870756 11 1 0 3.719414 -1.232581 0.867558 12 1 0 1.784090 -2.503351 -0.061303 13 1 0 -0.602027 -2.464475 -0.758538 14 1 0 -1.177182 1.092586 -1.763769 15 16 0 -1.810805 -0.000087 0.370681 16 8 0 -1.421771 -0.001360 1.740427 17 8 0 -3.125835 0.000240 -0.180075 18 1 0 -1.177627 -1.091667 -1.764137 19 1 0 -0.601015 2.466108 -0.759649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049112 0.7010830 0.6546842 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7080600510 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 -0.000953 -0.000020 0.000068 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400196901984E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 -0.000120856 0.000036435 -0.000050746 2 6 0.000085936 0.000062490 0.000042294 3 6 -0.000013870 0.000001652 -0.000008975 4 6 0.000017324 0.000005612 0.000001005 5 6 0.000024995 -0.000011955 0.000012840 6 6 -0.000043539 0.000001257 -0.000029609 7 6 0.000098417 -0.000214231 0.000081142 8 6 -0.000053758 0.000098595 0.000014773 9 1 0.000001032 -0.000001586 0.000000990 10 1 -0.000004834 -0.000001978 0.000011447 11 1 0.000001055 0.000002361 -0.000003776 12 1 0.000004498 0.000001993 -0.000004811 13 1 0.000002136 -0.000008268 0.000017959 14 1 -0.000010478 -0.000033319 -0.000025517 15 16 0.000029387 0.000013363 -0.000000993 16 8 -0.000015112 0.000006476 -0.000000931 17 8 -0.000000267 0.000000493 0.000010573 18 1 0.000004029 0.000047628 -0.000041187 19 1 -0.000006094 -0.000007018 -0.000026478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214231 RMS 0.000045804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160959 RMS 0.000024282 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03749 0.00519 0.00671 0.00745 0.01110 Eigenvalues --- 0.01204 0.01373 0.01795 0.01869 0.02063 Eigenvalues --- 0.02376 0.02689 0.02769 0.02801 0.03015 Eigenvalues --- 0.03485 0.03746 0.03850 0.04265 0.04641 Eigenvalues --- 0.05057 0.05635 0.06051 0.07133 0.10092 Eigenvalues --- 0.10910 0.11045 0.11284 0.11659 0.11971 Eigenvalues --- 0.15094 0.15477 0.16313 0.25597 0.25728 Eigenvalues --- 0.26319 0.26342 0.26982 0.27425 0.27731 Eigenvalues --- 0.28135 0.33650 0.39650 0.44409 0.48932 Eigenvalues --- 0.49387 0.51418 0.53414 0.53607 0.55070 Eigenvalues --- 0.72866 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.59541 0.47983 0.29281 0.24558 -0.22395 D14 A28 D51 A31 D10 1 -0.18377 -0.15041 0.12544 -0.11471 -0.09653 RFO step: Lambda0=6.977423477D-08 Lambda=-5.45471528D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060015 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75867 0.00009 0.00000 0.00007 0.00007 2.75874 R2 2.75392 0.00002 0.00000 -0.00002 -0.00002 2.75390 R3 2.59669 0.00016 0.00000 0.00044 0.00044 2.59713 R4 2.75393 0.00000 0.00000 -0.00002 -0.00002 2.75391 R5 2.59688 -0.00004 0.00000 0.00010 0.00010 2.59698 R6 2.56040 -0.00001 0.00000 0.00000 0.00000 2.56040 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73635 0.00000 0.00000 -0.00007 -0.00007 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56044 -0.00003 0.00000 -0.00003 -0.00003 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04857 0.00001 0.00000 -0.00010 -0.00010 2.04847 R14 4.47416 0.00004 0.00000 0.00004 0.00004 4.47420 R15 2.05205 -0.00001 0.00000 0.00001 0.00001 2.05205 R16 2.05203 -0.00002 0.00000 0.00002 0.00002 2.05205 R17 4.47708 0.00001 0.00000 -0.00209 -0.00209 4.47499 R18 2.04847 0.00000 0.00000 -0.00004 -0.00004 2.04843 R19 2.69082 0.00001 0.00000 0.00004 0.00004 2.69086 R20 2.69419 0.00000 0.00000 0.00004 0.00004 2.69424 A1 2.05907 0.00000 0.00000 0.00003 0.00003 2.05909 A2 2.09105 -0.00001 0.00000 0.00014 0.00014 2.09119 A3 2.11862 0.00001 0.00000 -0.00017 -0.00017 2.11845 A4 2.05917 -0.00002 0.00000 -0.00009 -0.00009 2.05907 A5 2.09084 0.00005 0.00000 0.00035 0.00035 2.09119 A6 2.11876 -0.00003 0.00000 -0.00029 -0.00029 2.11847 A7 2.11901 0.00000 0.00000 0.00006 0.00006 2.11907 A8 2.04454 0.00000 0.00000 -0.00004 -0.00004 2.04450 A9 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A10 2.10476 0.00001 0.00000 0.00000 0.00000 2.10476 A11 2.12273 -0.00001 0.00000 0.00002 0.00002 2.12274 A12 2.05569 -0.00001 0.00000 -0.00002 -0.00002 2.05567 A13 2.10478 0.00001 0.00000 -0.00002 -0.00002 2.10476 A14 2.05569 -0.00001 0.00000 -0.00001 -0.00001 2.05567 A15 2.12271 0.00000 0.00000 0.00003 0.00003 2.12274 A16 2.11905 0.00000 0.00000 0.00001 0.00001 2.11906 A17 2.04455 0.00000 0.00000 -0.00004 -0.00004 2.04451 A18 2.11945 0.00000 0.00000 0.00003 0.00003 2.11948 A19 2.11492 0.00003 0.00000 0.00032 0.00032 2.11524 A20 1.59492 -0.00005 0.00000 -0.00050 -0.00050 1.59442 A21 2.16736 -0.00003 0.00000 -0.00071 -0.00071 2.16665 A22 1.97708 0.00004 0.00000 0.00080 0.00080 1.97788 A23 1.95057 0.00001 0.00000 0.00051 0.00052 1.95109 A24 1.44700 -0.00002 0.00000 -0.00082 -0.00082 1.44619 A25 2.16726 -0.00001 0.00000 -0.00067 -0.00067 2.16659 A26 1.59404 -0.00002 0.00000 0.00020 0.00020 1.59423 A27 2.11537 0.00001 0.00000 0.00005 0.00005 2.11543 A28 1.44593 -0.00002 0.00000 -0.00014 -0.00014 1.44579 A29 1.95050 0.00002 0.00000 0.00051 0.00051 1.95101 A30 1.97823 0.00001 0.00000 0.00007 0.00007 1.97830 A31 1.27840 0.00006 0.00000 0.00074 0.00074 1.27914 A32 1.98219 -0.00002 0.00000 0.00024 0.00024 1.98243 A33 1.86948 -0.00001 0.00000 0.00004 0.00004 1.86952 A34 1.98305 -0.00003 0.00000 -0.00055 -0.00055 1.98250 A35 1.86929 -0.00001 0.00000 -0.00008 -0.00008 1.86921 A36 2.24415 0.00002 0.00000 -0.00004 -0.00004 2.24411 D1 -0.00093 0.00000 0.00000 0.00069 0.00069 -0.00025 D2 -2.96342 0.00001 0.00000 0.00094 0.00094 -2.96248 D3 2.96136 0.00001 0.00000 0.00065 0.00065 2.96201 D4 -0.00113 0.00001 0.00000 0.00090 0.00090 -0.00022 D5 -0.02453 0.00000 0.00000 -0.00062 -0.00062 -0.02514 D6 3.13431 0.00000 0.00000 -0.00065 -0.00065 3.13365 D7 -2.98384 0.00000 0.00000 -0.00061 -0.00061 -2.98445 D8 0.17499 0.00000 0.00000 -0.00065 -0.00065 0.17434 D9 -2.86093 0.00000 0.00000 -0.00055 -0.00055 -2.86148 D10 -0.79331 0.00002 0.00000 0.00019 0.00019 -0.79312 D11 0.64418 -0.00004 0.00000 -0.00109 -0.00109 0.64309 D12 0.09510 0.00000 0.00000 -0.00057 -0.00057 0.09454 D13 2.16273 0.00002 0.00000 0.00017 0.00017 2.16290 D14 -2.68297 -0.00004 0.00000 -0.00111 -0.00111 -2.68408 D15 0.02566 0.00000 0.00000 -0.00024 -0.00024 0.02542 D16 -3.13292 0.00000 0.00000 -0.00040 -0.00040 -3.13333 D17 2.98513 0.00000 0.00000 -0.00043 -0.00043 2.98470 D18 -0.17345 0.00000 0.00000 -0.00060 -0.00060 -0.17405 D19 -0.64156 0.00001 0.00000 -0.00082 -0.00082 -0.64238 D20 0.79403 -0.00003 0.00000 -0.00081 -0.00081 0.79321 D21 2.86260 -0.00002 0.00000 -0.00057 -0.00057 2.86203 D22 2.68540 0.00002 0.00000 -0.00058 -0.00058 2.68482 D23 -2.16220 -0.00002 0.00000 -0.00057 -0.00057 -2.16277 D24 -0.09363 -0.00002 0.00000 -0.00033 -0.00033 -0.09396 D25 -0.02553 -0.00001 0.00000 -0.00031 -0.00031 -0.02584 D26 3.12125 -0.00001 0.00000 -0.00036 -0.00036 3.12089 D27 3.13378 0.00000 0.00000 -0.00014 -0.00014 3.13364 D28 -0.00263 0.00000 0.00000 -0.00019 -0.00019 -0.00282 D29 -0.00062 0.00000 0.00000 0.00040 0.00040 -0.00022 D30 -3.13743 0.00000 0.00000 0.00045 0.00045 -3.13698 D31 3.13598 0.00001 0.00000 0.00045 0.00045 3.13643 D32 -0.00082 0.00001 0.00000 0.00050 0.00050 -0.00033 D33 0.02596 0.00000 0.00000 0.00008 0.00008 0.02603 D34 -3.13362 0.00000 0.00000 0.00011 0.00011 -3.13350 D35 -3.12061 0.00000 0.00000 0.00002 0.00002 -3.12058 D36 0.00300 0.00000 0.00000 0.00006 0.00006 0.00307 D37 0.87995 -0.00002 0.00000 -0.00030 -0.00030 0.87965 D38 -1.02207 -0.00002 0.00000 0.00008 0.00008 -1.02198 D39 2.68145 -0.00001 0.00000 -0.00021 -0.00021 2.68124 D40 3.06224 0.00000 0.00000 0.00006 0.00006 3.06229 D41 1.16022 0.00000 0.00000 0.00044 0.00044 1.16066 D42 -1.41945 0.00001 0.00000 0.00014 0.00014 -1.41930 D43 -1.28922 0.00000 0.00000 0.00030 0.00030 -1.28892 D44 3.09195 0.00001 0.00000 0.00069 0.00069 3.09264 D45 0.51228 0.00001 0.00000 0.00039 0.00039 0.51267 D46 -0.88032 0.00000 0.00000 0.00057 0.00057 -0.87975 D47 1.02060 0.00001 0.00000 0.00119 0.00119 1.02179 D48 -2.68207 0.00000 0.00000 0.00033 0.00033 -2.68174 D49 1.28893 -0.00001 0.00000 -0.00013 -0.00013 1.28880 D50 -3.09334 0.00000 0.00000 0.00050 0.00050 -3.09284 D51 -0.51282 -0.00001 0.00000 -0.00037 -0.00037 -0.51319 D52 -3.06302 0.00000 0.00000 0.00038 0.00038 -3.06265 D53 -1.16211 0.00001 0.00000 0.00100 0.00100 -1.16110 D54 1.41841 0.00000 0.00000 0.00014 0.00014 1.41855 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002986 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-2.378606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755405 -0.704767 0.481402 2 6 0 -0.784672 0.752442 0.398446 3 6 0 -1.980449 1.382262 -0.146700 4 6 0 -3.049092 0.647615 -0.539217 5 6 0 -3.020170 -0.797717 -0.456659 6 6 0 -1.923880 -1.439722 0.014253 7 6 0 0.419996 -1.348396 0.786332 8 6 0 0.363208 1.472999 0.625962 9 1 0 -1.984558 2.470323 -0.209737 10 1 0 -3.952073 1.116013 -0.929493 11 1 0 -3.902981 -1.343112 -0.788735 12 1 0 -1.884412 -2.527185 0.075353 13 1 0 0.541574 -2.410441 0.606490 14 1 0 1.112249 1.208209 1.366232 15 16 0 1.622219 0.004513 -0.740117 16 8 0 1.142223 -0.081355 -2.077967 17 8 0 2.971009 0.058033 -0.281203 18 1 0 1.156061 -0.971943 1.490370 19 1 0 0.442657 2.511927 0.327079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459861 0.000000 3 C 2.500186 1.457305 0.000000 4 C 2.851595 2.453120 1.354907 0.000000 5 C 2.453112 2.851605 2.435037 1.447977 0.000000 6 C 1.457299 2.500197 2.827137 2.435037 1.354910 7 C 1.374340 2.452591 3.753555 4.216125 3.699057 8 C 2.452521 1.374262 2.469406 3.699012 4.216096 9 H 3.474145 2.181910 1.089894 2.136365 3.437085 10 H 3.940120 3.453698 2.137979 1.089535 2.180453 11 H 3.453688 3.940126 3.396469 2.180454 1.089534 12 H 2.181912 3.474158 3.916926 3.437082 2.136362 13 H 2.146422 3.435991 4.616545 4.853579 4.051812 14 H 2.816121 2.177761 3.447323 4.611048 4.942020 15 S 2.765553 2.765655 3.902506 4.719649 4.719714 16 O 3.246537 3.246653 3.952599 4.523966 4.524083 17 O 3.879381 3.879338 5.127242 6.054403 6.054529 18 H 2.177867 2.816424 4.249702 4.942216 4.611094 19 H 3.436028 2.146443 2.715152 4.051967 4.853778 6 7 8 9 10 6 C 0.000000 7 C 2.469454 0.000000 8 C 3.753519 2.826520 0.000000 9 H 3.916926 4.621326 2.684223 0.000000 10 H 3.396469 5.303994 4.600927 2.494658 0.000000 11 H 2.137981 4.600978 5.303981 4.307885 2.463639 12 H 1.089893 2.684276 4.621303 5.006635 4.307879 13 H 2.715051 1.084004 3.887583 5.556026 5.915063 14 H 4.249409 2.711407 1.085899 3.696867 5.561134 15 S 3.902526 2.367646 2.368065 4.401177 5.687181 16 O 3.952662 3.214220 3.214671 4.447257 5.357661 17 O 5.127427 3.102473 3.102532 5.511977 7.033396 18 H 3.447286 1.085900 2.711744 4.960146 6.025639 19 H 4.616697 3.887611 1.083981 2.486217 4.779247 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 4.779112 2.486191 0.000000 14 H 6.025418 4.959791 3.741324 0.000000 15 S 5.687380 4.401244 2.968695 2.479044 0.000000 16 O 5.358006 4.447403 3.604405 3.677822 1.423942 17 O 7.033671 5.512314 3.575405 2.737140 1.425729 18 H 5.561115 3.696692 1.796696 2.184123 2.479081 19 H 5.915314 5.556192 4.931284 1.796628 2.969410 16 17 18 19 16 O 0.000000 17 O 2.567538 0.000000 18 H 3.677821 2.737400 0.000000 19 H 3.605377 3.575495 3.741596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655953 -0.729846 -0.645464 2 6 0 0.655978 0.730015 -0.645383 3 6 0 1.801491 1.413589 -0.058641 4 6 0 2.852606 0.723959 0.446673 5 6 0 2.852706 -0.724018 0.446324 6 6 0 1.801572 -1.413548 -0.059092 7 6 0 -0.485388 -1.413158 -0.990769 8 6 0 -0.485199 1.413361 -0.990850 9 1 0 1.783735 2.503338 -0.058680 10 1 0 3.719205 1.231747 0.868863 11 1 0 3.719511 -1.231891 0.867985 12 1 0 1.783914 -2.503297 -0.059531 13 1 0 -0.601788 -2.465502 -0.758203 14 1 0 -1.177663 1.092026 -1.763128 15 16 0 -1.810546 -0.000122 0.370492 16 8 0 -1.421545 -0.000271 1.740269 17 8 0 -3.125602 0.000236 -0.180262 18 1 0 -1.177724 -1.092097 -1.763277 19 1 0 -0.601593 2.465782 -0.758733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052163 0.7012038 0.6547120 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7170015033 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 0.000213 -0.000031 -0.000023 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400178153433E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010069 -0.000011694 -0.000015553 2 6 -0.000026863 -0.000022566 -0.000023439 3 6 -0.000004769 0.000007573 0.000013059 4 6 -0.000003621 -0.000001624 -0.000003075 5 6 -0.000005639 0.000001330 -0.000000114 6 6 0.000002635 -0.000002480 0.000010969 7 6 -0.000026619 0.000049126 -0.000000919 8 6 0.000025861 -0.000035294 0.000029949 9 1 -0.000000126 -0.000000139 -0.000003241 10 1 -0.000001085 0.000001322 0.000003905 11 1 0.000001922 -0.000001188 -0.000003567 12 1 0.000000286 -0.000000371 -0.000002133 13 1 0.000000229 0.000005164 0.000002615 14 1 0.000007954 0.000027532 0.000014439 15 16 0.000019018 0.000011725 -0.000019617 16 8 -0.000002068 -0.000002029 0.000002496 17 8 -0.000003322 -0.000004967 0.000000109 18 1 0.000005600 -0.000017795 0.000008878 19 1 0.000000537 -0.000003626 -0.000014763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049126 RMS 0.000014108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028938 RMS 0.000007165 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03904 0.00255 0.00657 0.00696 0.01143 Eigenvalues --- 0.01250 0.01484 0.01768 0.01903 0.02057 Eigenvalues --- 0.02351 0.02697 0.02768 0.02868 0.03015 Eigenvalues --- 0.03610 0.03691 0.03761 0.04559 0.04821 Eigenvalues --- 0.05051 0.05666 0.06069 0.07148 0.10089 Eigenvalues --- 0.10909 0.11039 0.11285 0.11670 0.12088 Eigenvalues --- 0.15095 0.15479 0.16315 0.25602 0.25741 Eigenvalues --- 0.26321 0.26346 0.26986 0.27433 0.27733 Eigenvalues --- 0.28135 0.33732 0.39675 0.44725 0.48908 Eigenvalues --- 0.49388 0.51424 0.53418 0.53639 0.55323 Eigenvalues --- 0.72890 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.60377 0.45817 0.30589 0.25943 -0.21995 D14 A28 D51 A31 D10 1 -0.17774 -0.15632 0.12197 -0.10789 -0.09489 RFO step: Lambda0=1.279459896D-09 Lambda=-1.62025750D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068689 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 -0.00002 0.00000 -0.00011 -0.00011 2.75863 R2 2.75390 0.00000 0.00000 0.00004 0.00004 2.75394 R3 2.59713 -0.00002 0.00000 -0.00025 -0.00025 2.59688 R4 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75390 R5 2.59698 0.00003 0.00000 0.00012 0.00012 2.59710 R6 2.56040 0.00000 0.00000 0.00003 0.00003 2.56044 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00000 0.00000 0.00004 0.00004 2.73632 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00001 0.00000 0.00002 0.00002 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 -0.00001 0.00000 0.00000 0.00000 2.04847 R14 4.47420 0.00001 0.00000 0.00196 0.00196 4.47616 R15 2.05205 0.00000 0.00000 -0.00003 -0.00003 2.05202 R16 2.05205 0.00001 0.00000 0.00000 0.00000 2.05205 R17 4.47499 0.00000 0.00000 -0.00095 -0.00095 4.47405 R18 2.04843 0.00000 0.00000 0.00009 0.00009 2.04851 R19 2.69086 0.00000 0.00000 -0.00002 -0.00002 2.69084 R20 2.69424 0.00000 0.00000 -0.00002 -0.00002 2.69421 A1 2.05909 0.00000 0.00000 0.00002 0.00002 2.05911 A2 2.09119 -0.00001 0.00000 -0.00011 -0.00011 2.09108 A3 2.11845 0.00000 0.00000 0.00014 0.00014 2.11859 A4 2.05907 0.00000 0.00000 0.00004 0.00004 2.05911 A5 2.09119 -0.00001 0.00000 -0.00011 -0.00011 2.09107 A6 2.11847 0.00001 0.00000 0.00009 0.00009 2.11855 A7 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A8 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11906 0.00000 0.00000 -0.00004 -0.00004 2.11902 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00002 0.00002 2.11950 A19 2.11524 -0.00001 0.00000 -0.00006 -0.00006 2.11518 A20 1.59442 0.00002 0.00000 -0.00028 -0.00028 1.59414 A21 2.16665 0.00002 0.00000 0.00061 0.00061 2.16726 A22 1.97788 -0.00001 0.00000 0.00028 0.00028 1.97816 A23 1.95109 -0.00001 0.00000 -0.00038 -0.00038 1.95071 A24 1.44619 0.00000 0.00000 -0.00034 -0.00034 1.44585 A25 2.16659 0.00001 0.00000 0.00043 0.00043 2.16702 A26 1.59423 0.00001 0.00000 0.00054 0.00054 1.59477 A27 2.11543 -0.00001 0.00000 -0.00044 -0.00044 2.11498 A28 1.44579 0.00001 0.00000 0.00076 0.00076 1.44655 A29 1.95101 -0.00001 0.00000 -0.00018 -0.00018 1.95083 A30 1.97830 -0.00001 0.00000 -0.00063 -0.00063 1.97767 A31 1.27914 -0.00002 0.00000 -0.00036 -0.00036 1.27879 A32 1.98243 0.00000 0.00000 0.00066 0.00066 1.98309 A33 1.86952 0.00000 0.00000 -0.00035 -0.00035 1.86916 A34 1.98250 0.00001 0.00000 -0.00060 -0.00060 1.98191 A35 1.86921 0.00000 0.00000 0.00053 0.00053 1.86974 A36 2.24411 0.00000 0.00000 -0.00002 -0.00002 2.24409 D1 -0.00025 0.00000 0.00000 0.00086 0.00086 0.00061 D2 -2.96248 0.00000 0.00000 0.00075 0.00075 -2.96174 D3 2.96201 0.00000 0.00000 0.00121 0.00121 2.96322 D4 -0.00022 0.00000 0.00000 0.00110 0.00110 0.00087 D5 -0.02514 0.00000 0.00000 -0.00075 -0.00075 -0.02589 D6 3.13365 0.00000 0.00000 -0.00088 -0.00088 3.13278 D7 -2.98445 0.00000 0.00000 -0.00108 -0.00108 -2.98553 D8 0.17434 0.00000 0.00000 -0.00120 -0.00120 0.17314 D9 -2.86148 0.00000 0.00000 -0.00066 -0.00066 -2.86214 D10 -0.79312 -0.00001 0.00000 -0.00053 -0.00053 -0.79365 D11 0.64309 0.00001 0.00000 -0.00118 -0.00118 0.64190 D12 0.09454 0.00000 0.00000 -0.00031 -0.00031 0.09423 D13 2.16290 0.00000 0.00000 -0.00019 -0.00019 2.16271 D14 -2.68408 0.00001 0.00000 -0.00084 -0.00084 -2.68492 D15 0.02542 0.00000 0.00000 -0.00032 -0.00032 0.02509 D16 -3.13333 0.00000 0.00000 -0.00044 -0.00044 -3.13377 D17 2.98470 0.00000 0.00000 -0.00023 -0.00023 2.98446 D18 -0.17405 0.00000 0.00000 -0.00035 -0.00035 -0.17439 D19 -0.64238 -0.00001 0.00000 -0.00141 -0.00141 -0.64379 D20 0.79321 0.00001 0.00000 -0.00015 -0.00015 0.79306 D21 2.86203 0.00000 0.00000 -0.00070 -0.00070 2.86133 D22 2.68482 -0.00002 0.00000 -0.00152 -0.00152 2.68330 D23 -2.16277 0.00000 0.00000 -0.00026 -0.00026 -2.16303 D24 -0.09396 -0.00001 0.00000 -0.00081 -0.00081 -0.09476 D25 -0.02584 0.00000 0.00000 -0.00036 -0.00036 -0.02619 D26 3.12089 0.00000 0.00000 -0.00042 -0.00042 3.12047 D27 3.13364 0.00000 0.00000 -0.00024 -0.00024 3.13341 D28 -0.00282 0.00000 0.00000 -0.00030 -0.00030 -0.00311 D29 -0.00022 0.00000 0.00000 0.00049 0.00049 0.00027 D30 -3.13698 0.00000 0.00000 0.00059 0.00059 -3.13639 D31 3.13643 0.00000 0.00000 0.00055 0.00055 3.13698 D32 -0.00033 0.00000 0.00000 0.00065 0.00065 0.00033 D33 0.02603 0.00000 0.00000 0.00008 0.00008 0.02612 D34 -3.13350 0.00000 0.00000 0.00021 0.00021 -3.13329 D35 -3.12058 0.00000 0.00000 -0.00002 -0.00002 -3.12060 D36 0.00307 0.00000 0.00000 0.00011 0.00011 0.00317 D37 0.87965 0.00001 0.00000 0.00035 0.00035 0.88000 D38 -1.02198 0.00001 0.00000 0.00125 0.00125 -1.02073 D39 2.68124 0.00001 0.00000 0.00091 0.00091 2.68215 D40 3.06229 0.00000 0.00000 0.00022 0.00022 3.06252 D41 1.16066 0.00000 0.00000 0.00112 0.00112 1.16178 D42 -1.41930 0.00000 0.00000 0.00079 0.00078 -1.41852 D43 -1.28892 0.00000 0.00000 -0.00032 -0.00032 -1.28924 D44 3.09264 0.00000 0.00000 0.00058 0.00058 3.09322 D45 0.51267 -0.00001 0.00000 0.00024 0.00024 0.51291 D46 -0.87975 0.00000 0.00000 0.00006 0.00006 -0.87969 D47 1.02179 -0.00001 0.00000 0.00076 0.00076 1.02256 D48 -2.68174 0.00000 0.00000 0.00065 0.00065 -2.68109 D49 1.28880 0.00001 0.00000 0.00038 0.00038 1.28918 D50 -3.09284 0.00000 0.00000 0.00108 0.00108 -3.09176 D51 -0.51319 0.00001 0.00000 0.00097 0.00097 -0.51222 D52 -3.06265 0.00001 0.00000 0.00048 0.00048 -3.06217 D53 -1.16110 0.00000 0.00000 0.00119 0.00119 -1.15992 D54 1.41855 0.00001 0.00000 0.00107 0.00107 1.41962 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002933 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-8.037293D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755508 -0.704866 0.481311 2 6 0 -0.784663 0.752279 0.398244 3 6 0 -1.980587 1.382226 -0.146422 4 6 0 -3.049354 0.647630 -0.538758 5 6 0 -3.020224 -0.797760 -0.456881 6 6 0 -1.923832 -1.439832 0.013728 7 6 0 0.419599 -1.348318 0.787161 8 6 0 0.363489 1.472649 0.625355 9 1 0 -1.984770 2.470304 -0.209156 10 1 0 -3.952597 1.116116 -0.928316 11 1 0 -3.902916 -1.343136 -0.789299 12 1 0 -1.884110 -2.527323 0.074140 13 1 0 0.541123 -2.410493 0.608043 14 1 0 1.112359 1.208822 1.366139 15 16 0 1.622615 0.004622 -0.740241 16 8 0 1.142701 -0.080136 -2.078178 17 8 0 2.971386 0.057288 -0.281213 18 1 0 1.155956 -0.971762 1.490812 19 1 0 0.442836 2.511388 0.325621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459802 0.000000 3 C 2.500163 1.457301 0.000000 4 C 2.851581 2.453110 1.354925 0.000000 5 C 2.453114 2.851595 2.435070 1.448000 0.000000 6 C 1.457323 2.500182 2.827168 2.435065 1.354919 7 C 1.374209 2.452348 3.753443 4.216100 3.699072 8 C 2.452443 1.374324 2.469516 3.699096 4.216101 9 H 3.474123 2.181926 1.089894 2.136380 3.437117 10 H 3.940101 3.453686 2.137989 1.089533 2.180479 11 H 3.453695 3.940117 3.396503 2.180478 1.089533 12 H 2.181944 3.474135 3.916953 3.437115 2.136382 13 H 2.146271 3.435819 4.616596 4.853741 4.051933 14 H 2.816744 2.178059 3.447350 4.611228 4.942470 15 S 2.766050 2.765886 3.903009 4.720313 4.720176 16 O 3.247225 3.246585 3.952861 4.524686 4.524769 17 O 3.879699 3.879766 5.127930 6.055093 6.054862 18 H 2.178078 2.816386 4.249670 4.942289 4.611319 19 H 3.435776 2.146274 2.714924 4.051683 4.853406 6 7 8 9 10 6 C 0.000000 7 C 2.469461 0.000000 8 C 3.753461 2.826161 0.000000 9 H 3.916958 4.621202 2.684407 0.000000 10 H 3.396499 5.303997 4.601044 2.494667 0.000000 11 H 2.137984 4.601020 5.303970 4.307920 2.463678 12 H 1.089891 2.684311 4.621181 5.006662 4.307923 13 H 2.715031 1.084006 3.887242 5.556090 5.915310 14 H 4.250040 2.711843 1.085896 3.696633 5.561195 15 S 3.902845 2.368682 2.367563 4.401688 5.688038 16 O 3.953286 3.215794 3.213629 4.447366 5.358662 17 O 5.127525 3.103026 3.102619 5.512833 7.034302 18 H 3.447602 1.085883 2.711488 4.960028 6.025673 19 H 4.616334 3.887273 1.084027 2.486150 4.779014 11 12 13 14 15 11 H 0.000000 12 H 2.494675 0.000000 13 H 4.779257 2.486052 0.000000 14 H 6.025892 4.960530 3.741719 0.000000 15 S 5.687737 4.401259 2.969895 2.479373 0.000000 16 O 5.358603 4.447784 3.606694 3.677724 1.423931 17 O 7.033873 5.512017 3.575877 2.737842 1.425716 18 H 5.561386 3.697125 1.796454 2.184580 2.479656 19 H 5.914893 5.555765 4.930957 1.796557 2.968470 16 17 18 19 16 O 0.000000 17 O 2.567501 0.000000 18 H 3.678704 2.737663 0.000000 19 H 3.603340 3.575531 3.741464 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656200 -0.730383 -0.644865 2 6 0 0.656078 0.729419 -0.645677 3 6 0 1.801727 1.413518 -0.059823 4 6 0 2.852967 0.724298 0.445839 5 6 0 2.852841 -0.723701 0.447148 6 6 0 1.801623 -1.413649 -0.057547 7 6 0 -0.484756 -1.413824 -0.990665 8 6 0 -0.485392 1.412337 -0.991270 9 1 0 1.784044 2.503268 -0.060906 10 1 0 3.719844 1.232444 0.867020 11 1 0 3.719494 -1.231233 0.869530 12 1 0 1.783687 -2.503392 -0.056573 13 1 0 -0.601044 -2.466181 -0.758093 14 1 0 -1.177622 1.091394 -1.763917 15 16 0 -1.810866 0.000188 0.370460 16 8 0 -1.422036 0.002094 1.740272 17 8 0 -3.125855 -0.000716 -0.180420 18 1 0 -1.177383 -1.093187 -1.763065 19 1 0 -0.601771 2.464776 -0.759012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052785 0.7010688 0.6546081 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7085795084 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 0.000398 0.000030 -0.000013 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400181793725E-02 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 -0.000000323 -0.000005646 0.000021101 2 6 0.000025016 0.000039190 -0.000019428 3 6 -0.000013861 -0.000004062 -0.000004236 4 6 0.000013743 0.000002016 0.000009057 5 6 0.000016012 -0.000001189 0.000004038 6 6 -0.000014591 0.000005076 -0.000002925 7 6 0.000022628 -0.000064583 -0.000007292 8 6 -0.000040123 0.000041088 0.000020754 9 1 0.000000696 -0.000002089 -0.000002965 10 1 0.000002108 -0.000000814 -0.000003255 11 1 0.000000949 0.000000692 -0.000000545 12 1 -0.000003461 0.000001698 0.000006650 13 1 0.000005106 -0.000003180 -0.000009555 14 1 -0.000001663 -0.000017962 -0.000014890 15 16 0.000007854 0.000001627 -0.000001847 16 8 -0.000009551 -0.000010684 -0.000001252 17 8 -0.000000813 0.000003782 0.000008192 18 1 -0.000015788 0.000015155 -0.000005235 19 1 0.000006061 -0.000000117 0.000003631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064583 RMS 0.000015773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045460 RMS 0.000008869 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03834 0.00533 0.00653 0.00698 0.01145 Eigenvalues --- 0.01270 0.01417 0.01751 0.01930 0.02062 Eigenvalues --- 0.02333 0.02691 0.02769 0.02811 0.03007 Eigenvalues --- 0.03564 0.03644 0.03769 0.04546 0.04853 Eigenvalues --- 0.05041 0.05673 0.06055 0.07179 0.10077 Eigenvalues --- 0.10910 0.11049 0.11284 0.11688 0.12117 Eigenvalues --- 0.15096 0.15481 0.16319 0.25606 0.25747 Eigenvalues --- 0.26323 0.26349 0.26996 0.27439 0.27734 Eigenvalues --- 0.28135 0.33810 0.39727 0.45027 0.48937 Eigenvalues --- 0.49390 0.51431 0.53426 0.53670 0.55618 Eigenvalues --- 0.72925 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.59537 0.47264 0.28981 0.24171 -0.23247 D14 A28 D51 A31 D10 1 -0.18479 -0.14600 0.13075 -0.11225 -0.10188 RFO step: Lambda0=6.859518748D-09 Lambda=-1.63314869D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047907 RMS(Int)= 0.00000013 Iteration 2 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 2.75863 0.00005 0.00000 0.00007 0.00007 2.75870 R2 2.75394 0.00000 0.00000 -0.00003 -0.00003 2.75391 R3 2.59688 0.00002 0.00000 0.00015 0.00015 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59710 -0.00002 0.00000 -0.00005 -0.00005 2.59704 R6 2.56044 -0.00002 0.00000 -0.00003 -0.00003 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 0.00000 0.00000 -0.00003 -0.00003 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00002 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00001 0.00000 0.00000 0.00000 2.04847 R14 4.47616 0.00000 0.00000 -0.00133 -0.00133 4.47483 R15 2.05202 -0.00001 0.00000 0.00001 0.00001 2.05204 R16 2.05205 -0.00001 0.00000 -0.00001 -0.00001 2.05204 R17 4.47405 0.00001 0.00000 0.00083 0.00083 4.47487 R18 2.04851 0.00000 0.00000 -0.00004 -0.00004 2.04847 R19 2.69084 0.00001 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69422 A1 2.05911 -0.00001 0.00000 -0.00002 -0.00002 2.05909 A2 2.09108 0.00001 0.00000 0.00007 0.00007 2.09115 A3 2.11859 0.00000 0.00000 -0.00008 -0.00008 2.11851 A4 2.05911 -0.00001 0.00000 -0.00001 -0.00001 2.05910 A5 2.09107 0.00001 0.00000 0.00004 0.00004 2.09112 A6 2.11855 0.00000 0.00000 -0.00002 -0.00002 2.11853 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00001 0.00000 0.00001 0.00001 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00001 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A19 2.11518 0.00002 0.00000 0.00001 0.00001 2.11519 A20 1.59414 -0.00002 0.00000 0.00026 0.00026 1.59439 A21 2.16726 -0.00002 0.00000 -0.00036 -0.00036 2.16690 A22 1.97816 0.00001 0.00000 -0.00027 -0.00027 1.97788 A23 1.95071 0.00001 0.00000 0.00021 0.00021 1.95092 A24 1.44585 0.00000 0.00000 0.00033 0.00033 1.44618 A25 2.16702 -0.00001 0.00000 -0.00014 -0.00014 2.16689 A26 1.59477 -0.00002 0.00000 -0.00037 -0.00037 1.59440 A27 2.11498 0.00001 0.00000 0.00024 0.00024 2.11523 A28 1.44655 -0.00001 0.00000 -0.00041 -0.00041 1.44614 A29 1.95083 0.00000 0.00000 0.00005 0.00005 1.95088 A30 1.97767 0.00001 0.00000 0.00030 0.00030 1.97797 A31 1.27879 0.00002 0.00000 0.00019 0.00019 1.27898 A32 1.98309 -0.00001 0.00000 -0.00066 -0.00066 1.98243 A33 1.86916 -0.00001 0.00000 0.00025 0.00025 1.86941 A34 1.98191 -0.00001 0.00000 0.00052 0.00052 1.98242 A35 1.86974 -0.00001 0.00000 -0.00030 -0.00030 1.86944 A36 2.24409 0.00001 0.00000 0.00006 0.00006 2.24415 D1 0.00061 0.00000 0.00000 -0.00056 -0.00056 0.00005 D2 -2.96174 0.00000 0.00000 -0.00063 -0.00063 -2.96236 D3 2.96322 -0.00001 0.00000 -0.00077 -0.00077 2.96245 D4 0.00087 -0.00001 0.00000 -0.00084 -0.00084 0.00004 D5 -0.02589 0.00000 0.00000 0.00053 0.00053 -0.02536 D6 3.13278 0.00000 0.00000 0.00062 0.00062 3.13339 D7 -2.98553 0.00001 0.00000 0.00073 0.00073 -2.98481 D8 0.17314 0.00001 0.00000 0.00081 0.00081 0.17395 D9 -2.86214 0.00001 0.00000 0.00053 0.00053 -2.86161 D10 -0.79365 0.00001 0.00000 0.00038 0.00038 -0.79327 D11 0.64190 0.00000 0.00000 0.00098 0.00098 0.64288 D12 0.09423 0.00001 0.00000 0.00032 0.00032 0.09455 D13 2.16271 0.00001 0.00000 0.00017 0.00017 2.16288 D14 -2.68492 0.00000 0.00000 0.00077 0.00077 -2.68415 D15 0.02509 0.00000 0.00000 0.00019 0.00019 0.02528 D16 -3.13377 0.00000 0.00000 0.00031 0.00031 -3.13346 D17 2.98446 0.00000 0.00000 0.00026 0.00026 2.98473 D18 -0.17439 0.00000 0.00000 0.00038 0.00038 -0.17401 D19 -0.64379 0.00001 0.00000 0.00089 0.00089 -0.64290 D20 0.79306 0.00000 0.00000 0.00015 0.00015 0.79322 D21 2.86133 0.00000 0.00000 0.00035 0.00035 2.86168 D22 2.68330 0.00001 0.00000 0.00082 0.00082 2.68412 D23 -2.16303 -0.00001 0.00000 0.00008 0.00008 -2.16295 D24 -0.09476 0.00000 0.00000 0.00028 0.00028 -0.09449 D25 -0.02619 0.00000 0.00000 0.00024 0.00024 -0.02595 D26 3.12047 0.00000 0.00000 0.00026 0.00026 3.12073 D27 3.13341 0.00000 0.00000 0.00012 0.00012 3.13353 D28 -0.00311 0.00000 0.00000 0.00014 0.00014 -0.00298 D29 0.00027 0.00000 0.00000 -0.00029 -0.00029 -0.00002 D30 -3.13639 0.00000 0.00000 -0.00034 -0.00034 -3.13672 D31 3.13698 0.00000 0.00000 -0.00030 -0.00030 3.13668 D32 0.00033 0.00000 0.00000 -0.00035 -0.00035 -0.00003 D33 0.02612 0.00000 0.00000 -0.00011 -0.00011 0.02600 D34 -3.13329 0.00000 0.00000 -0.00020 -0.00020 -3.13349 D35 -3.12060 0.00000 0.00000 -0.00006 -0.00006 -3.12067 D36 0.00317 0.00000 0.00000 -0.00015 -0.00015 0.00303 D37 0.88000 -0.00001 0.00000 -0.00024 -0.00024 0.87976 D38 -1.02073 -0.00001 0.00000 -0.00099 -0.00099 -1.02172 D39 2.68215 -0.00001 0.00000 -0.00058 -0.00058 2.68157 D40 3.06252 0.00000 0.00000 -0.00018 -0.00018 3.06234 D41 1.16178 0.00000 0.00000 -0.00093 -0.00093 1.16085 D42 -1.41852 0.00000 0.00000 -0.00052 -0.00052 -1.41904 D43 -1.28924 0.00001 0.00000 0.00018 0.00018 -1.28906 D44 3.09322 0.00000 0.00000 -0.00057 -0.00057 3.09264 D45 0.51291 0.00001 0.00000 -0.00016 -0.00016 0.51276 D46 -0.87969 0.00000 0.00000 -0.00007 -0.00007 -0.87976 D47 1.02256 0.00000 0.00000 -0.00081 -0.00081 1.02174 D48 -2.68109 0.00000 0.00000 -0.00045 -0.00045 -2.68154 D49 1.28918 0.00000 0.00000 -0.00013 -0.00013 1.28905 D50 -3.09176 -0.00001 0.00000 -0.00088 -0.00088 -3.09264 D51 -0.51222 0.00000 0.00000 -0.00051 -0.00051 -0.51273 D52 -3.06217 0.00000 0.00000 -0.00024 -0.00024 -3.06241 D53 -1.15992 -0.00001 0.00000 -0.00099 -0.00099 -1.16091 D54 1.41962 0.00000 0.00000 -0.00062 -0.00062 1.41900 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002278 0.001800 NO RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-7.822828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755432 -0.704781 0.481316 2 6 0 -0.784688 0.752404 0.398328 3 6 0 -1.980540 1.382274 -0.146593 4 6 0 -3.049221 0.647630 -0.539026 5 6 0 -3.020198 -0.797725 -0.456731 6 6 0 -1.923867 -1.439749 0.014066 7 6 0 0.419883 -1.348325 0.786532 8 6 0 0.363277 1.472897 0.625825 9 1 0 -1.984685 2.470339 -0.209537 10 1 0 -3.952320 1.116053 -0.928995 11 1 0 -3.902949 -1.343127 -0.788954 12 1 0 -1.884322 -2.527220 0.074954 13 1 0 0.541463 -2.410396 0.606837 14 1 0 1.112254 1.208571 1.366316 15 16 0 1.622459 0.004573 -0.740161 16 8 0 1.142452 -0.081260 -2.078003 17 8 0 2.971232 0.057746 -0.281187 18 1 0 1.155993 -0.971946 1.490549 19 1 0 0.442711 2.511740 0.326555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500191 1.457304 0.000000 4 C 2.851592 2.453103 1.354911 0.000000 5 C 2.453107 2.851583 2.435050 1.447986 0.000000 6 C 1.457306 2.500184 2.827161 2.435053 1.354912 7 C 1.374290 2.452500 3.753521 4.216115 3.699057 8 C 2.452483 1.374296 2.469478 3.699065 4.216106 9 H 3.474151 2.181924 1.089892 2.136368 3.437096 10 H 3.940115 3.453681 2.137976 1.089534 2.180465 11 H 3.453684 3.940106 3.396482 2.180465 1.089534 12 H 2.181927 3.474147 3.916948 3.437096 2.136366 13 H 2.146349 3.435907 4.616546 4.853610 4.051828 14 H 2.816450 2.177953 3.447381 4.611166 4.942254 15 S 2.765782 2.765821 3.902817 4.720018 4.719987 16 O 3.246669 3.246703 3.952892 4.524362 4.524323 17 O 3.879547 3.879591 5.127625 6.054775 6.054740 18 H 2.177952 2.816483 4.249756 4.942269 4.611163 19 H 3.435914 2.146375 2.715089 4.051879 4.853641 6 7 8 9 10 6 C 0.000000 7 C 2.469459 0.000000 8 C 3.753503 2.826362 0.000000 9 H 3.916948 4.621287 2.684333 0.000000 10 H 3.396485 5.303994 4.600998 2.494654 0.000000 11 H 2.137976 4.600984 5.303986 4.307897 2.463659 12 H 1.089892 2.684306 4.621266 5.006656 4.307896 13 H 2.715029 1.084005 3.887426 5.556029 5.915125 14 H 4.249730 2.711687 1.085892 3.696809 5.561197 15 S 3.902736 2.367976 2.368001 4.401483 5.687636 16 O 3.952792 3.214518 3.214530 4.447562 5.358216 17 O 5.127539 3.102651 3.102701 5.512427 7.033864 18 H 3.447372 1.085890 2.711716 4.960189 6.025678 19 H 4.616558 3.887441 1.084005 2.486234 4.779189 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779130 2.486157 0.000000 14 H 6.025662 4.960163 3.741596 0.000000 15 S 5.687601 4.401352 2.969012 2.479347 0.000000 16 O 5.358174 4.447393 3.604779 3.678031 1.423937 17 O 7.033821 5.512285 3.575485 2.737602 1.425719 18 H 5.561187 3.696796 1.796590 2.184492 2.479364 19 H 5.915160 5.556033 4.931099 1.796563 2.969104 16 17 18 19 16 O 0.000000 17 O 2.567549 0.000000 18 H 3.678053 2.737592 0.000000 19 H 3.604884 3.575592 3.741620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656032 -0.729878 -0.645350 2 6 0 0.656072 0.729961 -0.645287 3 6 0 1.801676 1.413572 -0.058768 4 6 0 2.852811 0.723939 0.446509 5 6 0 2.852766 -0.724048 0.446465 6 6 0 1.801580 -1.413589 -0.058834 7 6 0 -0.485210 -1.413111 -0.990937 8 6 0 -0.485172 1.413251 -0.990781 9 1 0 1.783983 2.503320 -0.058936 10 1 0 3.719550 1.231736 0.868398 11 1 0 3.719484 -1.231923 0.868303 12 1 0 1.783811 -2.503336 -0.059030 13 1 0 -0.601626 -2.465480 -0.758482 14 1 0 -1.177554 1.092354 -1.763304 15 16 0 -1.810737 -0.000008 0.370470 16 8 0 -1.421752 -0.000082 1.740246 17 8 0 -3.125756 0.000007 -0.180347 18 1 0 -1.177571 -1.092138 -1.763447 19 1 0 -0.601560 2.465619 -0.758312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052687 0.7011320 0.6546518 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7124516989 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 -0.000372 -0.000016 0.000018 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173899152E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 0.000000425 -0.000003044 -0.000003738 2 6 0.000011651 0.000005689 -0.000000574 3 6 0.000001397 0.000001302 0.000001089 4 6 -0.000000626 -0.000002085 0.000000743 5 6 0.000000330 0.000001232 -0.000000104 6 6 -0.000001739 0.000000089 0.000002086 7 6 -0.000002912 -0.000000680 0.000000278 8 6 -0.000009658 -0.000000213 0.000006366 9 1 0.000000374 -0.000000345 -0.000000883 10 1 -0.000000205 -0.000000139 0.000000645 11 1 0.000000299 0.000000158 -0.000000631 12 1 0.000000120 0.000000188 0.000000024 13 1 0.000001527 0.000000190 -0.000000246 14 1 0.000000175 -0.000001115 -0.000001481 15 16 0.000002407 0.000001093 -0.000001026 16 8 -0.000001372 -0.000000086 0.000001323 17 8 -0.000001669 0.000000358 0.000001397 18 1 -0.000000209 -0.000000245 -0.000000627 19 1 -0.000000313 -0.000002347 -0.000004640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011651 RMS 0.000002669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010190 RMS 0.000001343 Search for a saddle point. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03801 0.00573 0.00660 0.00705 0.01142 Eigenvalues --- 0.01246 0.01472 0.01712 0.01860 0.02045 Eigenvalues --- 0.02326 0.02640 0.02747 0.02769 0.02994 Eigenvalues --- 0.03514 0.03637 0.03775 0.04488 0.04959 Eigenvalues --- 0.05085 0.05678 0.06037 0.07192 0.10078 Eigenvalues --- 0.10910 0.11047 0.11284 0.11698 0.12180 Eigenvalues --- 0.15096 0.15485 0.16321 0.25611 0.25752 Eigenvalues --- 0.26324 0.26352 0.27007 0.27442 0.27735 Eigenvalues --- 0.28135 0.33878 0.39792 0.45239 0.49010 Eigenvalues --- 0.49392 0.51435 0.53435 0.53689 0.55867 Eigenvalues --- 0.72957 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D11 1 0.60193 0.46838 0.28948 0.23759 -0.23156 D14 A28 D51 A31 D10 1 -0.18392 -0.14306 0.12860 -0.11228 -0.10352 RFO step: Lambda0=3.220118963D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 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 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59704 -0.00001 0.00000 -0.00002 -0.00002 2.59702 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47483 0.00000 0.00000 -0.00002 -0.00002 4.47481 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47487 0.00000 0.00000 -0.00002 -0.00002 4.47485 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69422 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09114 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11852 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 A5 2.09112 0.00000 0.00000 0.00003 0.00003 2.09115 A6 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11519 0.00000 0.00000 0.00001 0.00001 2.11521 A20 1.59439 0.00000 0.00000 0.00000 0.00000 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16690 A22 1.97788 0.00000 0.00000 0.00000 0.00000 1.97788 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95091 A24 1.44618 0.00000 0.00000 -0.00001 -0.00001 1.44617 A25 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A26 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A27 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A28 1.44614 0.00000 0.00000 -0.00002 -0.00002 1.44612 A29 1.95088 0.00000 0.00000 0.00004 0.00004 1.95091 A30 1.97797 0.00000 0.00000 -0.00004 -0.00004 1.97793 A31 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A32 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98241 A33 1.86941 0.00000 0.00000 -0.00001 -0.00001 1.86940 A34 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.86944 0.00000 0.00000 -0.00003 -0.00003 1.86941 A36 2.24415 0.00000 0.00000 0.00003 0.00003 2.24418 D1 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D2 -2.96236 0.00000 0.00000 -0.00005 -0.00005 -2.96242 D3 2.96245 0.00000 0.00000 0.00002 0.00002 2.96246 D4 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D5 -0.02536 0.00000 0.00000 0.00002 0.00002 -0.02534 D6 3.13339 0.00000 0.00000 0.00002 0.00002 3.13342 D7 -2.98481 0.00000 0.00000 -0.00003 -0.00003 -2.98484 D8 0.17395 0.00000 0.00000 -0.00003 -0.00003 0.17391 D9 -2.86161 0.00000 0.00000 0.00001 0.00001 -2.86159 D10 -0.79327 0.00000 0.00000 0.00002 0.00002 -0.79326 D11 0.64288 0.00000 0.00000 0.00001 0.00001 0.64290 D12 0.09455 0.00000 0.00000 0.00007 0.00007 0.09462 D13 2.16288 0.00000 0.00000 0.00008 0.00008 2.16296 D14 -2.68415 0.00000 0.00000 0.00007 0.00007 -2.68407 D15 0.02528 0.00000 0.00000 0.00004 0.00004 0.02533 D16 -3.13346 0.00000 0.00000 0.00005 0.00005 -3.13341 D17 2.98473 0.00000 0.00000 0.00006 0.00006 2.98479 D18 -0.17401 0.00000 0.00000 0.00007 0.00007 -0.17395 D19 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D20 0.79322 0.00000 0.00000 -0.00002 -0.00002 0.79320 D21 2.86168 0.00000 0.00000 -0.00008 -0.00008 2.86159 D22 2.68412 0.00000 0.00000 -0.00001 -0.00001 2.68411 D23 -2.16295 0.00000 0.00000 -0.00004 -0.00004 -2.16298 D24 -0.09449 0.00000 0.00000 -0.00010 -0.00010 -0.09459 D25 -0.02595 0.00000 0.00000 -0.00003 -0.00003 -0.02598 D26 3.12073 0.00000 0.00000 -0.00003 -0.00003 3.12070 D27 3.13353 0.00000 0.00000 -0.00004 -0.00004 3.13349 D28 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00301 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 -3.13672 0.00000 0.00000 0.00001 0.00001 -3.13671 D31 3.13668 0.00000 0.00000 0.00001 0.00001 3.13669 D32 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D33 0.02600 0.00000 0.00000 -0.00001 -0.00001 0.02599 D34 -3.13349 0.00000 0.00000 -0.00001 -0.00001 -3.13350 D35 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 0.87976 0.00000 0.00000 -0.00002 -0.00002 0.87974 D38 -1.02172 0.00000 0.00000 -0.00003 -0.00003 -1.02175 D39 2.68157 0.00000 0.00000 -0.00004 -0.00004 2.68153 D40 3.06234 0.00000 0.00000 0.00000 0.00000 3.06233 D41 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16084 D42 -1.41904 0.00000 0.00000 -0.00002 -0.00002 -1.41906 D43 -1.28906 0.00000 0.00000 -0.00002 -0.00002 -1.28908 D44 3.09264 0.00000 0.00000 -0.00003 -0.00003 3.09262 D45 0.51276 0.00000 0.00000 -0.00004 -0.00004 0.51272 D46 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D47 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -2.68154 0.00000 0.00000 0.00003 0.00003 -2.68151 D49 1.28905 0.00000 0.00000 0.00003 0.00003 1.28909 D50 -3.09264 0.00000 0.00000 0.00002 0.00002 -3.09262 D51 -0.51273 0.00000 0.00000 0.00003 0.00003 -0.51270 D52 -3.06241 0.00000 0.00000 0.00006 0.00006 -3.06234 D53 -1.16091 0.00000 0.00000 0.00005 0.00005 -1.16086 D54 1.41900 0.00000 0.00000 0.00006 0.00006 1.41906 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.042927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9773 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8141 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3815 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8122 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3828 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1428 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1916 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.352 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3243 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7797 -DE/DX = 0.0 ! ! A24 A(15,7,18) 82.8599 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1534 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3527 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1935 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8577 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7771 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3293 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.585 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1094 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5844 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1109 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5805 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0026 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.731 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7356 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.453 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0167 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9665 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.958 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4512 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) 36.8346 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4173 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.924 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) -153.7902 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4485 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5342 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0124 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9703 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8356 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.448 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9619 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7887 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9277 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4138 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.487 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8044 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5379 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1707 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.721 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7186 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5356 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8011 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1735 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4065 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5405 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6428 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) 175.4589 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 66.512 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -81.3047 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) -73.8576 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 177.1955 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 29.3787 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4064 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5414 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6407 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8572 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.195 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3772 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4629 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -66.5151 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 81.3027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755432 -0.704781 0.481316 2 6 0 -0.784688 0.752404 0.398328 3 6 0 -1.980540 1.382274 -0.146593 4 6 0 -3.049221 0.647630 -0.539026 5 6 0 -3.020198 -0.797725 -0.456731 6 6 0 -1.923867 -1.439749 0.014066 7 6 0 0.419883 -1.348325 0.786532 8 6 0 0.363277 1.472897 0.625825 9 1 0 -1.984685 2.470339 -0.209537 10 1 0 -3.952320 1.116053 -0.928995 11 1 0 -3.902949 -1.343127 -0.788954 12 1 0 -1.884322 -2.527220 0.074954 13 1 0 0.541463 -2.410396 0.606837 14 1 0 1.112254 1.208571 1.366316 15 16 0 1.622459 0.004573 -0.740161 16 8 0 1.142452 -0.081260 -2.078003 17 8 0 2.971232 0.057746 -0.281187 18 1 0 1.155993 -0.971946 1.490549 19 1 0 0.442711 2.511740 0.326555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500191 1.457304 0.000000 4 C 2.851592 2.453103 1.354911 0.000000 5 C 2.453107 2.851583 2.435050 1.447986 0.000000 6 C 1.457306 2.500184 2.827161 2.435053 1.354912 7 C 1.374290 2.452500 3.753521 4.216115 3.699057 8 C 2.452483 1.374296 2.469478 3.699065 4.216106 9 H 3.474151 2.181924 1.089892 2.136368 3.437096 10 H 3.940115 3.453681 2.137976 1.089534 2.180465 11 H 3.453684 3.940106 3.396482 2.180465 1.089534 12 H 2.181927 3.474147 3.916948 3.437096 2.136366 13 H 2.146349 3.435907 4.616546 4.853610 4.051828 14 H 2.816450 2.177953 3.447381 4.611166 4.942254 15 S 2.765782 2.765821 3.902817 4.720018 4.719987 16 O 3.246669 3.246703 3.952892 4.524362 4.524323 17 O 3.879547 3.879591 5.127625 6.054775 6.054740 18 H 2.177952 2.816483 4.249756 4.942269 4.611163 19 H 3.435914 2.146375 2.715089 4.051879 4.853641 6 7 8 9 10 6 C 0.000000 7 C 2.469459 0.000000 8 C 3.753503 2.826362 0.000000 9 H 3.916948 4.621287 2.684333 0.000000 10 H 3.396485 5.303994 4.600998 2.494654 0.000000 11 H 2.137976 4.600984 5.303986 4.307897 2.463659 12 H 1.089892 2.684306 4.621266 5.006656 4.307896 13 H 2.715029 1.084005 3.887426 5.556029 5.915125 14 H 4.249730 2.711687 1.085892 3.696809 5.561197 15 S 3.902736 2.367976 2.368001 4.401483 5.687636 16 O 3.952792 3.214518 3.214530 4.447562 5.358216 17 O 5.127539 3.102651 3.102701 5.512427 7.033864 18 H 3.447372 1.085890 2.711716 4.960189 6.025678 19 H 4.616558 3.887441 1.084005 2.486234 4.779189 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779130 2.486157 0.000000 14 H 6.025662 4.960163 3.741596 0.000000 15 S 5.687601 4.401352 2.969012 2.479347 0.000000 16 O 5.358174 4.447393 3.604779 3.678031 1.423937 17 O 7.033821 5.512285 3.575485 2.737602 1.425719 18 H 5.561187 3.696796 1.796590 2.184492 2.479364 19 H 5.915160 5.556033 4.931099 1.796563 2.969104 16 17 18 19 16 O 0.000000 17 O 2.567549 0.000000 18 H 3.678053 2.737592 0.000000 19 H 3.604884 3.575592 3.741620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656032 -0.729878 -0.645350 2 6 0 0.656072 0.729961 -0.645287 3 6 0 1.801676 1.413572 -0.058768 4 6 0 2.852811 0.723939 0.446509 5 6 0 2.852766 -0.724048 0.446465 6 6 0 1.801580 -1.413589 -0.058834 7 6 0 -0.485210 -1.413111 -0.990937 8 6 0 -0.485172 1.413251 -0.990781 9 1 0 1.783983 2.503320 -0.058936 10 1 0 3.719550 1.231736 0.868398 11 1 0 3.719484 -1.231923 0.868303 12 1 0 1.783811 -2.503336 -0.059030 13 1 0 -0.601626 -2.465480 -0.758482 14 1 0 -1.177554 1.092354 -1.763304 15 16 0 -1.810737 -0.000008 0.370470 16 8 0 -1.421752 -0.000082 1.740246 17 8 0 -3.125756 0.000007 -0.180347 18 1 0 -1.177571 -1.092138 -1.763447 19 1 0 -0.601560 2.465619 -0.758312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052687 0.7011320 0.6546518 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948804 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412634 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412644 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824300 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659558 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643920 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672886 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051196 2 C 0.051210 3 C -0.172172 4 C -0.125508 5 C -0.125514 6 C -0.172167 7 C -0.412634 8 C -0.412644 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.165885 14 H 0.175700 15 S 1.340442 16 O -0.643920 17 O -0.672886 18 H 0.175702 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051196 2 C 0.051210 3 C -0.016686 4 C 0.024719 5 C 0.024713 6 C -0.016682 7 C -0.071047 8 C -0.071059 15 S 1.340442 16 O -0.643920 17 O -0.672886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0001 Z= -1.9532 Tot= 3.7680 N-N= 3.377124516989D+02 E-N=-6.035238188926D+02 KE=-3.434125292415D+01 1\1\GINC-CX1-132-1-11\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\22-Feb-2018\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine\\Title Card Required\\0,1\C,-0.7554319957,-0.7047806106,0.4813 159993\C,-0.7846883163,0.75240393,0.3983277391\C,-1.9805395395,1.38227 38377,-0.1465934967\C,-3.0492205404,0.6476297492,-0.539026092\C,-3.020 1977367,-0.7977245198,-0.4567312579\C,-1.9238667633,-1.4397490921,0.01 40664461\C,0.4198833383,-1.3483249309,0.7865321682\C,0.3632774289,1.47 28969695,0.6258245753\H,-1.9846848978,2.4703387645,-0.2095370728\H,-3. 9523195608,1.1160530941,-0.9289953909\H,-3.9029485527,-1.3431268669,-0 .7889536359\H,-1.8843216927,-2.5272199767,0.0749540337\H,0.5414625152, -2.4103963148,0.6068367947\H,1.1122537641,1.2085712974,1.3663155222\S, 1.6224588369,0.004572578,-0.7401605712\O,1.1424522759,-0.0812598023,-2 .0780034059\O,2.9712322862,0.0577460231,-0.2811868792\H,1.1559928607,- 0.9719461439,1.4905490757\H,0.4427112898,2.5117400148,0.3265554482\\Ve rsion=ES64L-G09RevD.01\State=1-A\HF=0.0040017\RMSD=8.786e-09\RMSF=2.66 9e-06\Dipole=-1.2130159,0.0242081,0.8518561\PG=C01 [X(C8H8O2S1)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 1 minutes 16.5 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 22 21:35:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7554319957,-0.7047806106,0.4813159993 C,0,-0.7846883163,0.75240393,0.3983277391 C,0,-1.9805395395,1.3822738377,-0.1465934967 C,0,-3.0492205404,0.6476297492,-0.539026092 C,0,-3.0201977367,-0.7977245198,-0.4567312579 C,0,-1.9238667633,-1.4397490921,0.0140664461 C,0,0.4198833383,-1.3483249309,0.7865321682 C,0,0.3632774289,1.4728969695,0.6258245753 H,0,-1.9846848978,2.4703387645,-0.2095370728 H,0,-3.9523195608,1.1160530941,-0.9289953909 H,0,-3.9029485527,-1.3431268669,-0.7889536359 H,0,-1.8843216927,-2.5272199767,0.0749540337 H,0,0.5414625152,-2.4103963148,0.6068367947 H,0,1.1122537641,1.2085712974,1.3663155222 S,0,1.6224588369,0.004572578,-0.7401605712 O,0,1.1424522759,-0.0812598023,-2.0780034059 O,0,2.9712322862,0.0577460231,-0.2811868792 H,0,1.1559928607,-0.9719461439,1.4905490757 H,0,0.4427112898,2.5117400148,0.3265554482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9773 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8141 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3815 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.978 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8122 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3828 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4378 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1428 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1916 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.352 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.154 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3243 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7797 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 82.8599 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1534 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3527 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 121.1935 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8577 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7771 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 113.3293 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.28 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.585 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 107.1094 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5844 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1109 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5805 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0026 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.731 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7356 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.453 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5302 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0167 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9665 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -163.958 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4512 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) 36.8346 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 5.4173 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.924 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) -153.7902 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4485 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5342 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0124 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9703 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8356 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.448 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9619 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7887 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9277 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4138 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.487 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8044 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5379 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1707 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.721 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7186 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0014 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5356 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8011 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1735 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4065 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -58.5405 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.6428 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) 175.4589 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 66.512 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -81.3047 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) -73.8576 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 177.1955 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 29.3787 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4064 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5414 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6407 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8572 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -177.195 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -29.3772 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -175.4629 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -66.5151 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 81.3027 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755432 -0.704781 0.481316 2 6 0 -0.784688 0.752404 0.398328 3 6 0 -1.980540 1.382274 -0.146593 4 6 0 -3.049221 0.647630 -0.539026 5 6 0 -3.020198 -0.797725 -0.456731 6 6 0 -1.923867 -1.439749 0.014066 7 6 0 0.419883 -1.348325 0.786532 8 6 0 0.363277 1.472897 0.625825 9 1 0 -1.984685 2.470339 -0.209537 10 1 0 -3.952320 1.116053 -0.928995 11 1 0 -3.902949 -1.343127 -0.788954 12 1 0 -1.884322 -2.527220 0.074954 13 1 0 0.541463 -2.410396 0.606837 14 1 0 1.112254 1.208571 1.366316 15 16 0 1.622459 0.004573 -0.740161 16 8 0 1.142452 -0.081260 -2.078003 17 8 0 2.971232 0.057746 -0.281187 18 1 0 1.155993 -0.971946 1.490549 19 1 0 0.442711 2.511740 0.326555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500191 1.457304 0.000000 4 C 2.851592 2.453103 1.354911 0.000000 5 C 2.453107 2.851583 2.435050 1.447986 0.000000 6 C 1.457306 2.500184 2.827161 2.435053 1.354912 7 C 1.374290 2.452500 3.753521 4.216115 3.699057 8 C 2.452483 1.374296 2.469478 3.699065 4.216106 9 H 3.474151 2.181924 1.089892 2.136368 3.437096 10 H 3.940115 3.453681 2.137976 1.089534 2.180465 11 H 3.453684 3.940106 3.396482 2.180465 1.089534 12 H 2.181927 3.474147 3.916948 3.437096 2.136366 13 H 2.146349 3.435907 4.616546 4.853610 4.051828 14 H 2.816450 2.177953 3.447381 4.611166 4.942254 15 S 2.765782 2.765821 3.902817 4.720018 4.719987 16 O 3.246669 3.246703 3.952892 4.524362 4.524323 17 O 3.879547 3.879591 5.127625 6.054775 6.054740 18 H 2.177952 2.816483 4.249756 4.942269 4.611163 19 H 3.435914 2.146375 2.715089 4.051879 4.853641 6 7 8 9 10 6 C 0.000000 7 C 2.469459 0.000000 8 C 3.753503 2.826362 0.000000 9 H 3.916948 4.621287 2.684333 0.000000 10 H 3.396485 5.303994 4.600998 2.494654 0.000000 11 H 2.137976 4.600984 5.303986 4.307897 2.463659 12 H 1.089892 2.684306 4.621266 5.006656 4.307896 13 H 2.715029 1.084005 3.887426 5.556029 5.915125 14 H 4.249730 2.711687 1.085892 3.696809 5.561197 15 S 3.902736 2.367976 2.368001 4.401483 5.687636 16 O 3.952792 3.214518 3.214530 4.447562 5.358216 17 O 5.127539 3.102651 3.102701 5.512427 7.033864 18 H 3.447372 1.085890 2.711716 4.960189 6.025678 19 H 4.616558 3.887441 1.084005 2.486234 4.779189 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.779130 2.486157 0.000000 14 H 6.025662 4.960163 3.741596 0.000000 15 S 5.687601 4.401352 2.969012 2.479347 0.000000 16 O 5.358174 4.447393 3.604779 3.678031 1.423937 17 O 7.033821 5.512285 3.575485 2.737602 1.425719 18 H 5.561187 3.696796 1.796590 2.184492 2.479364 19 H 5.915160 5.556033 4.931099 1.796563 2.969104 16 17 18 19 16 O 0.000000 17 O 2.567549 0.000000 18 H 3.678053 2.737592 0.000000 19 H 3.604884 3.575592 3.741620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656032 -0.729878 -0.645350 2 6 0 0.656072 0.729961 -0.645287 3 6 0 1.801676 1.413572 -0.058768 4 6 0 2.852811 0.723939 0.446509 5 6 0 2.852766 -0.724048 0.446465 6 6 0 1.801580 -1.413589 -0.058834 7 6 0 -0.485210 -1.413111 -0.990937 8 6 0 -0.485172 1.413251 -0.990781 9 1 0 1.783983 2.503320 -0.058936 10 1 0 3.719550 1.231736 0.868398 11 1 0 3.719484 -1.231923 0.868303 12 1 0 1.783811 -2.503336 -0.059030 13 1 0 -0.601626 -2.465480 -0.758482 14 1 0 -1.177554 1.092354 -1.763304 15 16 0 -1.810737 -0.000008 0.370470 16 8 0 -1.421752 -0.000082 1.740246 17 8 0 -3.125756 0.000007 -0.180347 18 1 0 -1.177571 -1.092138 -1.763447 19 1 0 -0.601560 2.465619 -0.758312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052687 0.7011320 0.6546518 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7124516989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173899266E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948804 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412634 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824300 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659558 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643920 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672886 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051196 2 C 0.051210 3 C -0.172172 4 C -0.125508 5 C -0.125514 6 C -0.172167 7 C -0.412634 8 C -0.412643 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.165885 14 H 0.175700 15 S 1.340442 16 O -0.643920 17 O -0.672886 18 H 0.175702 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051196 2 C 0.051210 3 C -0.016686 4 C 0.024719 5 C 0.024713 6 C -0.016682 7 C -0.071047 8 C -0.071059 15 S 1.340442 16 O -0.643920 17 O -0.672886 APT charges: 1 1 C -0.082025 2 C -0.081989 3 C -0.166466 4 C -0.161544 5 C -0.161565 6 C -0.166455 7 C -0.264620 8 C -0.264637 9 H 0.179007 10 H 0.190463 11 H 0.190463 12 H 0.179003 13 H 0.220274 14 H 0.123249 15 S 1.671589 16 O -0.792402 17 O -0.955884 18 H 0.123257 19 H 0.220280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082025 2 C -0.081989 3 C 0.012541 4 C 0.028919 5 C 0.028899 6 C 0.012547 7 C 0.078911 8 C 0.078892 15 S 1.671589 16 O -0.792402 17 O -0.955884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0001 Z= -1.9532 Tot= 3.7680 N-N= 3.377124516989D+02 E-N=-6.035238188806D+02 KE=-3.434125292047D+01 Exact polarizability: 160.785 0.000 107.371 19.754 0.000 61.763 Approx polarizability: 131.070 -0.001 83.335 27.278 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.7127 -1.3826 -1.3387 -0.3148 -0.0181 0.8941 Low frequencies --- 1.6527 73.6369 77.7451 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2120292 77.6543535 29.4635130 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.7127 73.6369 77.7451 Red. masses -- 5.9713 7.6309 6.2052 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2170 3.4693 1.5961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9732 149.9367 165.3765 Red. masses -- 6.5289 10.1522 4.0957 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4853 4.9925 16.4804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 0.05 0.10 -0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 0.15 0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.08 -0.08 -0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 -0.15 0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 0.28 0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 -0.14 -0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 -0.28 0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 14 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 19 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6371 241.4520 287.6835 Red. masses -- 5.2892 13.2227 3.8464 Frc consts -- 0.1615 0.4542 0.1876 IR Inten -- 5.2483 83.8488 24.9314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2291 410.2159 442.5172 Red. masses -- 3.6330 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4911 0.5064 0.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2806 486.3413 558.3641 Red. masses -- 2.9832 4.8320 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1108 0.3611 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2513 729.4366 741.3198 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3436 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0162 820.6279 859.5317 Red. masses -- 1.2593 5.6164 2.7379 Frc consts -- 0.4904 2.2284 1.1918 IR Inten -- 73.9809 2.3849 6.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3113 944.5303 955.8840 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6565 7.1874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 13 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 14 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 19 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6663 976.2052 985.6478 Red. masses -- 1.6689 2.9039 1.6946 Frc consts -- 0.8999 1.6305 0.9700 IR Inten -- 21.3370 194.9166 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 14 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 19 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1352 1049.1269 1103.5098 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3726 2.1937 3.3100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 19 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0152 1193.3601 1223.1810 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6453 IR Inten -- 11.2419 1.5609 220.8388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8133 1304.7039 1314.1180 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4123 56.0369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 0.06 -0.01 0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 0.06 0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 -0.18 -0.02 -0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 -0.05 0.03 -0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 -0.05 -0.03 -0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 -0.18 0.02 -0.09 13 1 -0.07 -0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 19 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7704 1381.9401 1449.3286 Red. masses -- 2.0053 1.9509 6.6480 Frc consts -- 2.1686 2.1952 8.2277 IR Inten -- 0.1100 1.9071 28.9059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.3751 1640.5918 1651.9973 Red. masses -- 7.0140 9.5786 9.8628 Frc consts -- 9.7039 15.1899 15.8588 IR Inten -- 73.3700 3.5666 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2800 2698.7234 2702.1237 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4878 17.2432 90.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 0.01 -0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 14 1 0.01 0.00 -0.02 0.39 0.15 0.42 -0.38 -0.14 -0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 -0.39 0.15 -0.42 -0.38 0.14 -0.42 19 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0345 2748.4184 2753.7095 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4817 53.1449 58.9321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0125 2761.6547 2770.5847 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.0888 249.3945 21.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 19 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.999702574.039142756.79581 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00001 Z -0.02126 -0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00527 0.70113 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55395 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.86 140.96 215.73 237.94 (Kelvin) 327.52 347.40 413.91 526.92 590.21 636.68 646.41 699.74 803.36 1019.01 1049.50 1066.59 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.13 1474.94 1509.46 1587.70 1676.19 1716.98 1759.88 1825.54 1877.18 1890.72 1949.21 1988.30 2085.26 2204.74 2360.44 2376.85 2488.05 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188516D-43 -43.724651 -100.679729 Total V=0 0.613394D+17 16.787740 38.655199 Vib (Bot) 0.243421D-57 -57.613642 -132.660314 Vib (Bot) 1 0.279939D+01 0.447064 1.029402 Vib (Bot) 2 0.264987D+01 0.423225 0.974511 Vib (Bot) 3 0.209555D+01 0.321297 0.739814 Vib (Bot) 4 0.135239D+01 0.131102 0.301873 Vib (Bot) 5 0.122040D+01 0.086504 0.199182 Vib (Bot) 6 0.866120D+00 -0.062422 -0.143731 Vib (Bot) 7 0.811552D+00 -0.090684 -0.208807 Vib (Bot) 8 0.665572D+00 -0.176805 -0.407108 Vib (Bot) 9 0.498393D+00 -0.302428 -0.696366 Vib (Bot) 10 0.431221D+00 -0.365300 -0.841135 Vib (Bot) 11 0.389870D+00 -0.409080 -0.941941 Vib (Bot) 12 0.381916D+00 -0.418032 -0.962555 Vib (Bot) 13 0.342012D+00 -0.465959 -1.072910 Vib (Bot) 14 0.278797D+00 -0.554713 -1.277273 Vib (V=0) 0.792042D+03 2.898748 6.674614 Vib (V=0) 1 0.334369D+01 0.524226 1.207076 Vib (V=0) 2 0.319663D+01 0.504692 1.162097 Vib (V=0) 3 0.265437D+01 0.423962 0.976208 Vib (V=0) 4 0.194186D+01 0.288218 0.663646 Vib (V=0) 5 0.181886D+01 0.259799 0.598209 Vib (V=0) 6 0.150008D+01 0.176115 0.405520 Vib (V=0) 7 0.145321D+01 0.162330 0.373778 Vib (V=0) 8 0.133246D+01 0.124654 0.287025 Vib (V=0) 9 0.120597D+01 0.081337 0.187285 Vib (V=0) 10 0.116027D+01 0.064558 0.148649 Vib (V=0) 11 0.113403D+01 0.054626 0.125781 Vib (V=0) 12 0.112917D+01 0.052761 0.121486 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904644D+06 5.956477 13.715296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000430 -0.000003051 -0.000003737 2 6 0.000011658 0.000005692 -0.000000572 3 6 0.000001392 0.000001302 0.000001088 4 6 -0.000000625 -0.000002080 0.000000742 5 6 0.000000332 0.000001229 -0.000000103 6 6 -0.000001742 0.000000089 0.000002085 7 6 -0.000002918 -0.000000680 0.000000280 8 6 -0.000009666 -0.000000211 0.000006369 9 1 0.000000374 -0.000000344 -0.000000884 10 1 -0.000000205 -0.000000139 0.000000645 11 1 0.000000299 0.000000158 -0.000000631 12 1 0.000000120 0.000000188 0.000000024 13 1 0.000001528 0.000000191 -0.000000245 14 1 0.000000177 -0.000001116 -0.000001482 15 16 0.000002411 0.000001096 -0.000001031 16 8 -0.000001373 -0.000000086 0.000001322 17 8 -0.000001668 0.000000356 0.000001399 18 1 -0.000000209 -0.000000245 -0.000000628 19 1 -0.000000314 -0.000002347 -0.000004641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011658 RMS 0.000002671 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010194 RMS 0.000001344 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04198 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12196 0.12765 Eigenvalues --- 0.14794 0.14944 0.16010 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31690 0.35717 0.39204 0.42878 Eigenvalues --- 0.49758 0.52288 0.57013 0.60770 0.63732 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D11 D22 1 0.56797 0.56794 0.24224 -0.24224 0.19985 D14 A31 A28 A24 R5 1 -0.19984 -0.12036 -0.10382 -0.10380 -0.09791 Angle between quadratic step and forces= 63.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005719 RMS(Int)= 0.00000000 Iteration 2 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 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59704 -0.00001 0.00000 -0.00001 -0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47483 0.00000 0.00000 0.00001 0.00001 4.47484 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47487 0.00000 0.00000 -0.00004 -0.00004 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09112 0.00000 0.00000 0.00003 0.00003 2.09115 A6 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11519 0.00000 0.00000 0.00001 0.00001 2.11521 A20 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97788 0.00000 0.00000 0.00000 0.00000 1.97789 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 1.44618 0.00000 0.00000 -0.00003 -0.00003 1.44614 A25 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A26 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A27 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A28 1.44614 0.00000 0.00000 0.00001 0.00001 1.44614 A29 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A30 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A31 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A32 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98242 A33 1.86941 0.00000 0.00000 -0.00001 -0.00001 1.86940 A34 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A35 1.86944 0.00000 0.00000 -0.00003 -0.00003 1.86940 A36 2.24415 0.00000 0.00000 0.00003 0.00003 2.24419 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 -2.96236 0.00000 0.00000 -0.00008 -0.00008 -2.96244 D3 2.96245 0.00000 0.00000 0.00000 0.00000 2.96244 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.02536 0.00000 0.00000 0.00002 0.00002 -0.02534 D6 3.13339 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98481 0.00000 0.00000 -0.00003 -0.00003 -2.98483 D8 0.17395 0.00000 0.00000 -0.00003 -0.00003 0.17392 D9 -2.86161 0.00000 0.00000 0.00003 0.00003 -2.86157 D10 -0.79327 0.00000 0.00000 0.00005 0.00005 -0.79322 D11 0.64288 0.00000 0.00000 0.00002 0.00002 0.64290 D12 0.09455 0.00000 0.00000 0.00008 0.00008 0.09463 D13 2.16288 0.00000 0.00000 0.00009 0.00009 2.16298 D14 -2.68415 0.00000 0.00000 0.00006 0.00006 -2.68408 D15 0.02528 0.00000 0.00000 0.00006 0.00006 0.02534 D16 -3.13346 0.00000 0.00000 0.00006 0.00006 -3.13341 D17 2.98473 0.00000 0.00000 0.00010 0.00010 2.98483 D18 -0.17401 0.00000 0.00000 0.00010 0.00010 -0.17392 D19 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D20 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D21 2.86168 0.00000 0.00000 -0.00010 -0.00010 2.86157 D22 2.68412 0.00000 0.00000 -0.00004 -0.00004 2.68408 D23 -2.16295 0.00000 0.00000 -0.00003 -0.00003 -2.16298 D24 -0.09449 0.00000 0.00000 -0.00014 -0.00014 -0.09463 D25 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D26 3.12073 0.00000 0.00000 -0.00005 -0.00005 3.12068 D27 3.13353 0.00000 0.00000 -0.00004 -0.00004 3.13348 D28 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13672 0.00000 0.00000 0.00003 0.00003 -3.13670 D31 3.13668 0.00000 0.00000 0.00001 0.00001 3.13670 D32 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D38 -1.02172 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D39 2.68157 0.00000 0.00000 -0.00006 -0.00006 2.68151 D40 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D41 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16084 D42 -1.41904 0.00000 0.00000 -0.00004 -0.00004 -1.41907 D43 -1.28906 0.00000 0.00000 -0.00003 -0.00003 -1.28909 D44 3.09264 0.00000 0.00000 -0.00003 -0.00003 3.09261 D45 0.51276 0.00000 0.00000 -0.00006 -0.00006 0.51270 D46 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D47 1.02174 0.00000 0.00000 0.00001 0.00001 1.02176 D48 -2.68154 0.00000 0.00000 0.00002 0.00002 -2.68151 D49 1.28905 0.00000 0.00000 0.00003 0.00003 1.28909 D50 -3.09264 0.00000 0.00000 0.00002 0.00002 -3.09261 D51 -0.51273 0.00000 0.00000 0.00003 0.00003 -0.51270 D52 -3.06241 0.00000 0.00000 0.00008 0.00008 -3.06233 D53 -1.16091 0.00000 0.00000 0.00006 0.00006 -1.16084 D54 1.41900 0.00000 0.00000 0.00007 0.00007 1.41907 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.236010D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9773 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8141 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3815 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8122 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3828 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1428 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1916 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.352 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3243 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7797 -DE/DX = 0.0 ! ! A24 A(15,7,18) 82.8599 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1534 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3527 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1935 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8577 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7771 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3293 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.585 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1094 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5844 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1109 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5805 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0026 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.731 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7356 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.453 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0167 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9665 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.958 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4512 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) 36.8346 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4173 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.924 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) -153.7902 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4485 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5342 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0124 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9703 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8356 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.448 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9619 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7887 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9277 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4138 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.487 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8044 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5379 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1707 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.721 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7186 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5356 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8011 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1735 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4065 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5405 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6428 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) 175.4589 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 66.512 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -81.3047 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) -73.8576 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 177.1955 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 29.3787 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4064 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5414 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6407 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8572 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.195 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3772 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4629 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -66.5151 -DE/DX = 0.0 ! ! 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