Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043953/Gau-12926.inp" -scrdir="/home/scan-user-1/run/10043953/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12927. 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 20-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1254067.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 -3.16852 0.45606 -0.0873 C -2.0599 1.28448 0.09736 C -0.7591 0.76266 0.22708 C -0.58725 -0.68798 0.16541 C -1.72508 -1.48977 -0.04025 C -2.99817 -0.93092 -0.1622 H -4.16301 0.88894 -0.17841 H -2.19232 2.36503 0.1411 H -1.60216 -2.56977 -0.09548 H -3.86181 -1.57693 -0.31476 C 0.13832 1.7002 0.61989 H 0.83173 1.56592 1.39112 H 0.21244 2.65482 0.09357 C 0.59162 -1.34851 0.429 H 0.77306 -2.30021 -0.02034 H 0.95368 -1.33339 1.43656 S 2.21689 -0.23623 -0.55147 O 1.68487 1.10956 -0.82902 O 3.2873 -0.2365 0.44886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4076 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4621 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.356 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4071 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3768 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3957 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0458 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.2 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.068 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0707 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.2 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4735 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4651 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0382 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.061 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7368 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8189 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.444 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2006 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 112.4576 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 128.3484 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.4565 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 124.6507 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.5523 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4819 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 118.7858 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7301 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2131 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.92 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8669 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.3114 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 120.6276 calculate D2E/DX2 analytically ! ! A21 A(3,11,18) 95.0966 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.9888 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 89.1469 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 82.5086 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 119.5018 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 117.5759 calculate D2E/DX2 analytically ! ! A27 A(4,14,17) 107.7389 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 110.5509 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 97.9044 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 99.3478 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 106.1987 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 103.6129 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 113.1148 calculate D2E/DX2 analytically ! ! A34 A(11,18,17) 112.0221 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7079 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1197 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6332 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.5391 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6068 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4793 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7344 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1795 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0716 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -169.6236 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9015 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) 10.5465 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9376 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -172.1174 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 168.5987 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) -4.4563 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 132.2252 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) -51.0232 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,18) -135.3236 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) -36.0165 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) 140.735 calculate D2E/DX2 analytically ! ! D22 D(4,3,11,18) 56.4346 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.0591 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.4882 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 172.5564 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -6.8962 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) -153.7036 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) 67.6605 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,17) -43.4063 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 33.1216 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) -105.5143 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,17) 143.419 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2932 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6208 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7407 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1732 calculate D2E/DX2 analytically ! ! D37 D(3,11,18,17) -66.2912 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) 58.0877 calculate D2E/DX2 analytically ! ! D39 D(13,11,18,17) 173.4337 calculate D2E/DX2 analytically ! ! D40 D(4,14,17,18) 18.298 calculate D2E/DX2 analytically ! ! D41 D(4,14,17,19) 137.7024 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,18) 142.798 calculate D2E/DX2 analytically ! ! D43 D(15,14,17,19) -97.7976 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,18) -104.7425 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,19) 14.6619 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) 28.5858 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) -84.3987 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. 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 -3.168518 0.456056 -0.087300 2 6 0 -2.059901 1.284478 0.097363 3 6 0 -0.759097 0.762656 0.227077 4 6 0 -0.587251 -0.687980 0.165406 5 6 0 -1.725077 -1.489766 -0.040249 6 6 0 -2.998167 -0.930917 -0.162200 7 1 0 -4.163015 0.888941 -0.178407 8 1 0 -2.192318 2.365030 0.141098 9 1 0 -1.602157 -2.569772 -0.095480 10 1 0 -3.861807 -1.576932 -0.314758 11 6 0 0.138316 1.700198 0.619888 12 1 0 0.831728 1.565920 1.391125 13 1 0 0.212445 2.654817 0.093574 14 6 0 0.591616 -1.348506 0.428999 15 1 0 0.773057 -2.300213 -0.020338 16 1 0 0.953681 -1.333393 1.436562 17 16 0 2.216888 -0.236227 -0.551473 18 8 0 1.684866 1.109563 -0.829019 19 8 0 3.287301 -0.236504 0.448859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396215 0.000000 3 C 2.449111 1.407556 0.000000 4 C 2.834717 2.462503 1.462081 0.000000 5 C 2.423213 2.797762 2.465357 1.407054 0.000000 6 C 1.399401 2.419854 2.834283 2.445170 1.395687 7 H 1.088446 2.157681 3.430310 3.923133 3.408941 8 H 2.156227 1.089513 2.151538 3.449305 3.887242 9 H 3.407226 3.886124 3.452517 2.153888 1.088381 10 H 2.159960 3.406520 3.923528 3.426880 2.156054 11 C 3.603214 2.297392 1.355962 2.537006 3.752850 12 H 4.406757 3.180338 2.128606 2.931886 4.233592 13 H 4.037100 2.653564 2.131195 3.437873 4.577059 14 C 4.202572 3.751417 2.514399 1.376772 2.367955 15 H 4.810148 4.570505 3.433640 2.117601 2.626385 16 H 4.745188 4.210509 2.964774 2.099255 3.062870 17 S 5.449524 4.585243 3.234253 2.929367 4.167949 18 O 4.953035 3.861614 2.684891 3.063097 4.359631 19 O 6.514960 5.570413 4.173828 3.911052 5.189780 6 7 8 9 10 6 C 0.000000 7 H 2.160791 0.000000 8 H 3.406560 2.482855 0.000000 9 H 2.153867 4.304366 4.975593 0.000000 10 H 1.089258 2.487940 4.305121 2.477868 0.000000 11 C 4.167967 4.449366 2.470444 4.666223 5.254914 12 H 4.828572 5.279128 3.368382 5.023718 5.900579 13 H 4.819849 4.726197 2.422627 5.533973 5.888460 14 C 3.662026 5.289766 4.650110 2.564996 4.520877 15 H 4.014627 5.878818 5.530281 2.391642 4.700190 16 H 4.281954 5.807536 5.025323 3.226158 5.129850 17 S 5.275502 6.489094 5.165974 4.498718 6.229290 18 O 5.151603 5.888097 4.189258 4.987997 6.184441 19 O 6.353165 7.560906 6.073625 5.444928 7.313658 11 12 13 14 15 11 C 0.000000 12 H 1.045781 0.000000 13 H 1.092612 1.803565 0.000000 14 C 3.088125 3.078509 4.035205 0.000000 15 H 4.100741 4.116146 4.987945 1.067975 0.000000 16 H 3.245682 2.902233 4.273040 1.070749 1.757818 17 S 3.072831 2.989998 3.576593 2.200000 2.574255 18 O 2.200000 2.421806 2.325298 2.969834 3.621041 19 O 3.700834 3.188485 4.235647 2.916104 3.286405 16 17 18 19 16 H 0.000000 17 S 2.598413 0.000000 18 O 3.411089 1.473510 0.000000 19 O 2.761250 1.465076 2.452074 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191395 0.479949 -0.156133 2 6 0 -2.077901 1.295505 0.054615 3 6 0 -0.787857 0.758232 0.222957 4 6 0 -0.632722 -0.694764 0.173807 5 6 0 -1.774497 -1.483441 -0.058872 6 6 0 -3.036586 -0.909446 -0.218888 7 1 0 -4.177459 0.924689 -0.276956 8 1 0 -2.197807 2.377857 0.088902 9 1 0 -1.663760 -2.565194 -0.104916 10 1 0 -3.903794 -1.545488 -0.391759 11 6 0 0.110180 1.686719 0.635360 12 1 0 0.780353 1.548188 1.426141 13 1 0 0.210823 2.637327 0.106195 14 6 0 0.530004 -1.368444 0.473353 15 1 0 0.711703 -2.324884 0.034288 16 1 0 0.864365 -1.352116 1.490427 17 16 0 2.195568 -0.282140 -0.467838 18 8 0 1.688434 1.068586 -0.767148 19 8 0 3.237957 -0.290085 0.561633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3141360 0.6453748 0.5429930 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 336.3952779011 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) = 0.404246528300E-01 A.U. after 23 cycles NFock= 22 Conv=0.73D-08 -V/T= 1.0012 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=5.01D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.23D-04 Max=1.15D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.07D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.11D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.55D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.81D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.46D-08 Max=5.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.29D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.53D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.15368 -1.12296 -1.04028 -1.02858 -1.01895 Alpha occ. eigenvalues -- -0.91142 -0.86182 -0.79115 -0.75609 -0.71576 Alpha occ. eigenvalues -- -0.64284 -0.61389 -0.60212 -0.57201 -0.54606 Alpha occ. eigenvalues -- -0.54418 -0.53363 -0.52561 -0.51780 -0.49742 Alpha occ. eigenvalues -- -0.47884 -0.47005 -0.45741 -0.42496 -0.40770 Alpha occ. eigenvalues -- -0.38965 -0.37984 -0.35072 -0.29676 Alpha virt. eigenvalues -- -0.06709 -0.01026 0.00623 0.02479 0.05956 Alpha virt. eigenvalues -- 0.07648 0.08143 0.13052 0.13360 0.15506 Alpha virt. eigenvalues -- 0.16224 0.16957 0.17276 0.17669 0.19066 Alpha virt. eigenvalues -- 0.19105 0.19831 0.20124 0.20636 0.21349 Alpha virt. eigenvalues -- 0.21554 0.21737 0.24269 0.25867 0.26786 Alpha virt. eigenvalues -- 0.27348 0.28095 0.31266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.244792 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.046305 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.188094 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.718167 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.297791 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.017186 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839835 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856694 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831276 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858332 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.997522 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851342 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.828610 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.667839 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.820636 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.793531 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.731827 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.700666 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.709555 Mulliken charges: 1 1 C -0.244792 2 C -0.046305 3 C -0.188094 4 C 0.281833 5 C -0.297791 6 C -0.017186 7 H 0.160165 8 H 0.143306 9 H 0.168724 10 H 0.141668 11 C 0.002478 12 H 0.148658 13 H 0.171390 14 C -0.667839 15 H 0.179364 16 H 0.206469 17 S 1.268173 18 O -0.700666 19 O -0.709555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084627 2 C 0.097001 3 C -0.188094 4 C 0.281833 5 C -0.129066 6 C 0.124482 11 C 0.322525 14 C -0.282006 17 S 1.268173 18 O -0.700666 19 O -0.709555 APT charges: 1 1 C -0.244792 2 C -0.046305 3 C -0.188094 4 C 0.281833 5 C -0.297791 6 C -0.017186 7 H 0.160165 8 H 0.143306 9 H 0.168724 10 H 0.141668 11 C 0.002478 12 H 0.148658 13 H 0.171390 14 C -0.667839 15 H 0.179364 16 H 0.206469 17 S 1.268173 18 O -0.700666 19 O -0.709555 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.084627 2 C 0.097001 3 C -0.188094 4 C 0.281833 5 C -0.129066 6 C 0.124482 11 C 0.322525 14 C -0.282006 17 S 1.268173 18 O -0.700666 19 O -0.709555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9689 Y= -0.0372 Z= -0.5134 Tot= 4.9955 N-N= 3.363952779011D+02 E-N=-6.011658323134D+02 KE=-3.423952970030D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 155.259 -10.147 118.811 8.190 1.016 38.385 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 0.012962788 0.029561502 0.002664342 2 6 -0.047989076 -0.006316268 -0.023015146 3 6 -0.019967146 -0.044026546 0.010649952 4 6 -0.016250536 0.031531357 0.013566829 5 6 -0.039149586 0.000232990 -0.019534468 6 6 0.019405075 -0.022723372 -0.000704692 7 1 0.000012338 -0.000048661 0.001203107 8 1 -0.003274883 0.001575574 0.000154453 9 1 -0.000965755 -0.001072922 0.000581302 10 1 -0.000863566 -0.000482154 0.001298825 11 6 0.055505080 0.014878446 -0.030103932 12 1 0.018261379 -0.004144317 0.012216632 13 1 -0.006782260 0.006495799 0.008439149 14 6 0.047032114 0.008657277 -0.007381955 15 1 -0.000747799 -0.012651054 -0.000996251 16 1 0.012141697 0.005806678 0.006996847 17 16 0.009235753 -0.007875900 0.015517455 18 8 -0.029524812 0.010507115 0.013410885 19 8 -0.009040806 -0.009905546 -0.004963332 ------------------------------------------------------------------- Cartesian Forces: Max 0.055505080 RMS 0.018730479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049723018 RMS 0.010858609 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06221 -0.00054 0.00483 0.00867 0.00970 Eigenvalues --- 0.01146 0.01585 0.01721 0.01849 0.02162 Eigenvalues --- 0.02347 0.02474 0.02749 0.02863 0.03046 Eigenvalues --- 0.03913 0.04239 0.04498 0.05730 0.06193 Eigenvalues --- 0.06586 0.07441 0.07525 0.08614 0.09939 Eigenvalues --- 0.10479 0.10929 0.11386 0.11688 0.14051 Eigenvalues --- 0.15021 0.15425 0.17496 0.26144 0.26245 Eigenvalues --- 0.26419 0.26994 0.27447 0.28063 0.28393 Eigenvalues --- 0.29043 0.29872 0.33080 0.40691 0.47754 Eigenvalues --- 0.49012 0.52017 0.52954 0.61311 0.67669 Eigenvalues --- 0.72170 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D28 D17 1 0.72573 0.43717 -0.19917 -0.18761 0.15504 D20 R19 A30 A34 R9 1 0.15373 -0.13478 -0.11338 -0.10663 -0.09900 RFO step: Lambda0=7.798207632D-03 Lambda=-4.24054497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.10421019 RMS(Int)= 0.00946144 Iteration 2 RMS(Cart)= 0.01172560 RMS(Int)= 0.00131245 Iteration 3 RMS(Cart)= 0.00014024 RMS(Int)= 0.00130656 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00130656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63846 -0.02202 0.00000 -0.06615 -0.06600 2.57246 R2 2.64448 0.01521 0.00000 0.06263 0.06289 2.70738 R3 2.05686 -0.00013 0.00000 -0.00019 -0.00019 2.05667 R4 2.65990 0.03780 0.00000 0.06837 0.06828 2.72817 R5 2.05888 0.00197 0.00000 0.00168 0.00168 2.06056 R6 2.76293 -0.01267 0.00000 -0.02331 -0.02263 2.74031 R7 2.56240 0.04972 0.00000 0.01672 0.01748 2.57988 R8 2.65895 0.02792 0.00000 0.07113 0.07097 2.72992 R9 2.60172 0.04480 0.00000 0.00597 0.00624 2.60797 R10 2.63747 -0.01733 0.00000 -0.06355 -0.06343 2.57403 R11 2.05674 0.00093 0.00000 0.00222 0.00222 2.05896 R12 2.05840 0.00079 0.00000 0.00173 0.00173 2.06013 R13 1.97624 0.02165 0.00000 0.03921 0.03921 2.01545 R14 2.06474 0.00115 0.00000 -0.00719 -0.00719 2.05755 R15 4.15740 -0.02314 0.00000 -0.03508 -0.03475 4.12265 R16 2.01818 0.01157 0.00000 0.02282 0.02282 2.04100 R17 2.02342 0.01077 0.00000 0.01332 0.01332 2.03675 R18 4.15740 -0.01857 0.00000 0.08579 0.08479 4.24219 R19 2.78453 0.01133 0.00000 -0.02001 -0.02088 2.76365 R20 2.76859 -0.00999 0.00000 -0.03379 -0.03379 2.73480 A1 2.09265 -0.00015 0.00000 0.00084 0.00089 2.09354 A2 2.09506 -0.00001 0.00000 0.01992 0.01989 2.11496 A3 2.09546 0.00016 0.00000 -0.02075 -0.02078 2.07468 A4 2.12471 0.00125 0.00000 0.00169 0.00137 2.12608 A5 2.09123 -0.00374 0.00000 0.01661 0.01673 2.10796 A6 2.06724 0.00249 0.00000 -0.01826 -0.01816 2.04908 A7 2.06299 -0.00147 0.00000 0.00063 0.00067 2.06366 A8 1.96276 0.01853 0.00000 0.06396 0.06537 2.02813 A9 2.24010 -0.01615 0.00000 -0.05441 -0.05734 2.18276 A10 2.06746 -0.00623 0.00000 -0.01395 -0.01378 2.05367 A11 2.17557 -0.00356 0.00000 0.00190 -0.00113 2.17443 A12 2.03422 0.01038 0.00000 0.01795 0.01932 2.05354 A13 2.12026 0.00424 0.00000 0.00520 0.00474 2.12500 A14 2.07320 -0.00112 0.00000 -0.01978 -0.01960 2.05361 A15 2.08968 -0.00312 0.00000 0.01446 0.01463 2.10432 A16 2.09811 0.00234 0.00000 0.00531 0.00531 2.10343 A17 2.09300 -0.00127 0.00000 -0.02258 -0.02258 2.07041 A18 2.09207 -0.00106 0.00000 0.01728 0.01727 2.10934 A19 2.16964 0.00319 0.00000 0.00538 0.00377 2.17341 A20 2.10535 -0.00147 0.00000 0.00560 0.00624 2.11159 A21 1.65975 0.00807 0.00000 0.02481 0.02457 1.68432 A22 2.00693 -0.00138 0.00000 -0.00938 -0.00893 1.99801 A23 1.55591 -0.00660 0.00000 -0.05816 -0.05759 1.49832 A24 1.44005 0.00425 0.00000 0.06366 0.06297 1.50302 A25 2.08570 -0.00681 0.00000 -0.01344 -0.01338 2.07232 A26 2.05209 0.00713 0.00000 0.07272 0.07000 2.12209 A27 1.88040 0.00808 0.00000 -0.01542 -0.01816 1.86224 A28 1.92948 0.00014 0.00000 0.01100 0.00872 1.93819 A29 1.70875 0.00016 0.00000 0.00574 0.00701 1.71577 A30 1.73395 -0.00999 0.00000 -0.09913 -0.09622 1.63772 A31 1.85352 -0.00302 0.00000 -0.04458 -0.05055 1.80297 A32 1.80839 -0.00875 0.00000 -0.02898 -0.02622 1.78216 A33 1.97423 0.00734 0.00000 0.08564 0.08747 2.06170 A34 1.95515 0.00555 0.00000 0.06777 0.06450 2.01965 D1 -0.01235 -0.00167 0.00000 -0.02214 -0.02249 -0.03484 D2 3.12623 -0.00037 0.00000 -0.00631 -0.00678 3.11945 D3 3.13519 -0.00174 0.00000 -0.02382 -0.02391 3.11129 D4 -0.00941 -0.00044 0.00000 -0.00799 -0.00820 -0.01761 D5 0.01059 -0.00018 0.00000 -0.00452 -0.00435 0.00624 D6 -3.13250 -0.00001 0.00000 -0.00229 -0.00217 -3.13467 D7 -3.13696 -0.00012 0.00000 -0.00270 -0.00283 -3.13978 D8 0.00313 0.00006 0.00000 -0.00047 -0.00064 0.00249 D9 -0.00125 0.00192 0.00000 0.02592 0.02611 0.02486 D10 -2.96049 -0.00105 0.00000 -0.02087 -0.02260 -2.98309 D11 -3.13987 0.00064 0.00000 0.01025 0.01085 -3.12902 D12 0.18407 -0.00232 0.00000 -0.03655 -0.03786 0.14621 D13 0.01636 -0.00050 0.00000 -0.00409 -0.00407 0.01230 D14 -3.00402 -0.00718 0.00000 -0.06517 -0.06428 -3.06829 D15 2.94260 0.00748 0.00000 0.06662 0.06470 3.00731 D16 -0.07778 0.00080 0.00000 0.00553 0.00449 -0.07328 D17 2.30777 0.00454 0.00000 0.13757 0.13762 2.44538 D18 -0.89052 0.01207 0.00000 0.17321 0.17324 -0.71728 D19 -2.36184 0.00244 0.00000 0.08450 0.08481 -2.27703 D20 -0.62861 -0.00130 0.00000 0.07572 0.07631 -0.55230 D21 2.45629 0.00623 0.00000 0.11136 0.11193 2.56822 D22 0.98497 -0.00340 0.00000 0.02265 0.02350 1.00847 D23 -0.01849 -0.00137 0.00000 -0.02203 -0.02213 -0.04062 D24 3.13266 -0.00083 0.00000 -0.00716 -0.00713 3.12553 D25 3.01168 0.00391 0.00000 0.03322 0.03260 3.04428 D26 -0.12036 0.00445 0.00000 0.04810 0.04760 -0.07276 D27 -2.68263 -0.00058 0.00000 -0.08609 -0.08531 -2.76794 D28 1.18090 -0.00141 0.00000 -0.19243 -0.19439 0.98650 D29 -0.75758 0.00170 0.00000 -0.09731 -0.09639 -0.85397 D30 0.57808 -0.00612 0.00000 -0.14414 -0.14343 0.43465 D31 -1.84157 -0.00695 0.00000 -0.25047 -0.25252 -2.09409 D32 2.50313 -0.00384 0.00000 -0.15535 -0.15451 2.34863 D33 0.00512 0.00174 0.00000 0.02683 0.02702 0.03214 D34 -3.13497 0.00156 0.00000 0.02464 0.02482 -3.11015 D35 3.13707 0.00120 0.00000 0.01164 0.01141 -3.13471 D36 -0.00302 0.00103 0.00000 0.00944 0.00921 0.00619 D37 -1.15700 -0.00682 0.00000 0.05061 0.05467 -1.10233 D38 1.01382 -0.00391 0.00000 0.05139 0.05350 1.06732 D39 3.02699 -0.00463 0.00000 0.04576 0.04602 3.07301 D40 0.31936 0.00624 0.00000 0.18442 0.18336 0.50272 D41 2.40336 0.00910 0.00000 0.24798 0.24796 2.65132 D42 2.49230 0.00183 0.00000 0.16616 0.16485 2.65714 D43 -1.70689 0.00469 0.00000 0.22973 0.22944 -1.47745 D44 -1.82810 -0.00017 0.00000 0.15727 0.15573 -1.67237 D45 0.25590 0.00269 0.00000 0.22084 0.22033 0.47623 D46 0.49892 0.00000 0.00000 -0.15269 -0.15371 0.34521 D47 -1.47304 0.00858 0.00000 -0.13442 -0.13246 -1.60550 Item Value Threshold Converged? Maximum Force 0.049723 0.000450 NO RMS Force 0.010859 0.000300 NO Maximum Displacement 0.559901 0.001800 NO RMS Displacement 0.110731 0.001200 NO Predicted change in Energy=-2.369770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.183686 0.467084 -0.153083 2 6 0 -2.123401 1.291386 0.069233 3 6 0 -0.793511 0.776837 0.294761 4 6 0 -0.596515 -0.659101 0.249052 5 6 0 -1.746795 -1.485230 -0.036027 6 6 0 -2.987628 -0.950977 -0.210036 7 1 0 -4.186820 0.864966 -0.294162 8 1 0 -2.253793 2.373661 0.094746 9 1 0 -1.595676 -2.563117 -0.085524 10 1 0 -3.850740 -1.590526 -0.395764 11 6 0 0.144455 1.684824 0.694241 12 1 0 0.893249 1.496521 1.429995 13 1 0 0.187581 2.678238 0.250651 14 6 0 0.596393 -1.295383 0.526051 15 1 0 0.754791 -2.292107 0.141400 16 1 0 1.104233 -1.158217 1.466761 17 16 0 2.182717 -0.235358 -0.656895 18 8 0 1.665503 1.128133 -0.767244 19 8 0 3.362232 -0.454185 0.152572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361287 0.000000 3 C 2.451417 1.443687 0.000000 4 C 2.850168 2.483569 1.450108 0.000000 5 C 2.426908 2.804017 2.476917 1.444612 0.000000 6 C 1.432682 2.419312 2.838012 2.452219 1.362120 7 H 1.088344 2.138127 3.445162 3.938040 3.397614 8 H 2.135687 1.090400 2.173080 3.459484 3.894251 9 H 3.421762 3.893538 3.455919 2.176130 1.089554 10 H 2.176606 3.391952 3.927834 3.445769 2.137073 11 C 3.643812 2.385078 1.365213 2.498242 3.762893 12 H 4.493025 3.315711 2.156818 2.874148 4.243807 13 H 4.051869 2.701279 2.140050 3.428212 4.599833 14 C 4.225696 3.781182 2.505878 1.380077 2.417127 15 H 4.817827 4.596806 3.440811 2.122340 2.634476 16 H 4.863306 4.286171 2.952872 2.150459 3.239394 17 S 5.435580 4.626107 3.284528 2.953714 4.169979 18 O 4.932424 3.883573 2.701483 3.056761 4.359831 19 O 6.617492 5.757268 4.336569 3.965220 5.215437 6 7 8 9 10 6 C 0.000000 7 H 2.177795 0.000000 8 H 3.418278 2.482741 0.000000 9 H 2.133549 4.302245 4.983713 0.000000 10 H 1.090174 2.480467 4.301816 2.475378 0.000000 11 C 4.192268 4.517637 2.566219 4.656296 5.279925 12 H 4.872490 5.401730 3.529326 4.997220 5.947158 13 H 4.844109 4.766567 2.465234 5.546604 5.911703 14 C 3.675003 5.312154 4.665991 2.605060 4.551246 15 H 3.990970 5.880166 5.551860 2.376896 4.689529 16 H 4.426955 5.932062 5.062897 3.416554 5.311088 17 S 5.238727 6.474048 5.201400 4.474503 6.189287 18 O 5.126871 5.877308 4.201815 4.972460 6.161010 19 O 6.379578 7.676452 6.288067 5.393064 7.322493 11 12 13 14 15 11 C 0.000000 12 H 1.066530 0.000000 13 H 1.088808 1.812533 0.000000 14 C 3.018969 2.949571 4.004077 0.000000 15 H 4.061296 4.004167 5.003798 1.080049 0.000000 16 H 3.098523 2.663362 4.127658 1.077800 1.778876 17 S 3.109209 3.002872 3.645991 2.244869 2.628015 18 O 2.181612 2.357953 2.371326 2.947717 3.654185 19 O 3.901648 3.396018 4.460953 2.914956 3.190114 16 17 18 19 16 H 0.000000 17 S 2.554351 0.000000 18 O 3.245488 1.462462 0.000000 19 O 2.705792 1.447196 2.495732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.203256 0.428802 -0.255310 2 6 0 -2.161545 1.267105 0.000006 3 6 0 -0.838367 0.769528 0.293004 4 6 0 -0.626362 -0.664942 0.280225 5 6 0 -1.755161 -1.506992 -0.041750 6 6 0 -2.991852 -0.987988 -0.279662 7 1 0 -4.202712 0.814356 -0.447478 8 1 0 -2.302869 2.348308 0.001514 9 1 0 -1.592102 -2.583994 -0.066367 10 1 0 -3.839922 -1.639018 -0.492776 11 6 0 0.072487 1.693191 0.718444 12 1 0 0.789432 1.524395 1.489796 13 1 0 0.126230 2.679585 0.260578 14 6 0 0.558798 -1.284745 0.620596 15 1 0 0.743326 -2.286016 0.260163 16 1 0 1.022915 -1.127162 1.580499 17 16 0 2.186491 -0.228562 -0.508356 18 8 0 1.662222 1.127745 -0.664467 19 8 0 3.330703 -0.422398 0.356272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2884348 0.6360828 0.5369941 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3383809582 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= 0.999973 -0.002320 -0.001379 -0.006867 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) = 0.176118606470E-01 A.U. after 18 cycles NFock= 17 Conv=0.83D-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 -0.000055170 0.006409195 -0.000429473 2 6 -0.009916727 0.001357528 -0.014596161 3 6 -0.013603494 -0.014348109 0.014656096 4 6 -0.009328457 0.008055070 0.012542486 5 6 -0.006949564 -0.001231225 -0.013227833 6 6 0.001890197 -0.005284340 -0.001078462 7 1 -0.000374078 -0.000541949 0.000652026 8 1 -0.000854142 0.000824183 0.000296223 9 1 0.000097333 -0.000489431 0.000493847 10 1 -0.000828368 0.000225782 0.000864004 11 6 0.028652357 0.004263958 -0.021178369 12 1 0.009337826 -0.003638201 0.002284876 13 1 -0.005580115 0.004301103 0.008188822 14 6 0.018846269 0.003050608 -0.007089664 15 1 -0.000930639 -0.006490786 0.003238927 16 1 0.006920546 0.006649864 0.000258146 17 16 0.004745741 -0.003262365 0.006519558 18 8 -0.018526436 0.006354073 0.009051450 19 8 -0.003543078 -0.006204960 -0.001446500 ------------------------------------------------------------------- Cartesian Forces: Max 0.028652357 RMS 0.008579859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019214282 RMS 0.004647774 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.05982 -0.00130 0.00495 0.00870 0.00991 Eigenvalues --- 0.01145 0.01582 0.01744 0.01853 0.02163 Eigenvalues --- 0.02347 0.02473 0.02748 0.02861 0.03049 Eigenvalues --- 0.03911 0.04237 0.04486 0.05736 0.06186 Eigenvalues --- 0.06575 0.07415 0.07504 0.08590 0.09981 Eigenvalues --- 0.10441 0.10929 0.11386 0.11688 0.14002 Eigenvalues --- 0.15019 0.15418 0.17461 0.26143 0.26243 Eigenvalues --- 0.26417 0.26994 0.27447 0.28063 0.28490 Eigenvalues --- 0.29042 0.30038 0.33159 0.40663 0.47750 Eigenvalues --- 0.49000 0.52018 0.52944 0.61385 0.67641 Eigenvalues --- 0.72145 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D28 D20 1 0.74454 0.43562 -0.18728 -0.17758 0.14978 D17 R19 A34 A30 R7 1 0.14914 -0.13185 -0.11161 -0.10983 -0.09714 RFO step: Lambda0=2.953231755D-03 Lambda=-2.14325646D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.12436373 RMS(Int)= 0.02586645 Iteration 2 RMS(Cart)= 0.03455316 RMS(Int)= 0.00255967 Iteration 3 RMS(Cart)= 0.00091712 RMS(Int)= 0.00241067 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00241067 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00241067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57246 -0.00158 0.00000 -0.00714 -0.00672 2.56574 R2 2.70738 0.00427 0.00000 0.02492 0.02564 2.73302 R3 2.05667 0.00006 0.00000 -0.00125 -0.00125 2.05543 R4 2.72817 0.01290 0.00000 0.02711 0.02686 2.75503 R5 2.06056 0.00093 0.00000 -0.00009 -0.00009 2.06047 R6 2.74031 -0.00296 0.00000 0.01075 0.01121 2.75152 R7 2.57988 0.01921 0.00000 0.00449 0.00593 2.58581 R8 2.72992 0.00953 0.00000 0.03063 0.03020 2.76013 R9 2.60797 0.01711 0.00000 -0.01095 -0.01119 2.59678 R10 2.57403 -0.00030 0.00000 -0.00870 -0.00839 2.56564 R11 2.05896 0.00048 0.00000 -0.00066 -0.00066 2.05830 R12 2.06013 0.00038 0.00000 -0.00032 -0.00032 2.05981 R13 2.01545 0.00877 0.00000 0.02173 0.02173 2.03718 R14 2.05755 0.00037 0.00000 -0.00633 -0.00633 2.05122 R15 4.12265 -0.01449 0.00000 -0.10088 -0.09948 4.02317 R16 2.04100 0.00470 0.00000 0.00877 0.00877 2.04977 R17 2.03675 0.00433 0.00000 0.00624 0.00624 2.04298 R18 4.24219 -0.00956 0.00000 0.11576 0.11352 4.35571 R19 2.76365 0.00655 0.00000 -0.01363 -0.01444 2.74921 R20 2.73480 -0.00276 0.00000 -0.02357 -0.02357 2.71123 A1 2.09354 -0.00050 0.00000 0.00158 0.00189 2.09543 A2 2.11496 0.00083 0.00000 0.00918 0.00902 2.12398 A3 2.07468 -0.00033 0.00000 -0.01076 -0.01092 2.06376 A4 2.12608 0.00026 0.00000 -0.00173 -0.00234 2.12374 A5 2.10796 -0.00083 0.00000 0.00805 0.00836 2.11632 A6 2.04908 0.00056 0.00000 -0.00641 -0.00613 2.04295 A7 2.06366 0.00015 0.00000 0.00097 0.00083 2.06448 A8 2.02813 0.00752 0.00000 0.05824 0.06112 2.08925 A9 2.18276 -0.00715 0.00000 -0.04885 -0.05469 2.12807 A10 2.05367 -0.00198 0.00000 -0.00477 -0.00378 2.04989 A11 2.17443 -0.00171 0.00000 -0.01915 -0.02623 2.14820 A12 2.05354 0.00389 0.00000 0.02744 0.03151 2.08506 A13 2.12500 0.00158 0.00000 -0.00047 -0.00149 2.12351 A14 2.05361 -0.00095 0.00000 -0.00830 -0.00781 2.04580 A15 2.10432 -0.00064 0.00000 0.00857 0.00905 2.11337 A16 2.10343 0.00042 0.00000 0.00363 0.00382 2.10725 A17 2.07041 -0.00086 0.00000 -0.01198 -0.01207 2.05834 A18 2.10934 0.00044 0.00000 0.00834 0.00825 2.11759 A19 2.17341 0.00103 0.00000 -0.00182 -0.00479 2.16862 A20 2.11159 -0.00043 0.00000 0.01179 0.01320 2.12479 A21 1.68432 0.00357 0.00000 0.00373 0.00200 1.68632 A22 1.99801 -0.00053 0.00000 -0.00903 -0.00873 1.98928 A23 1.49832 -0.00364 0.00000 -0.04856 -0.04734 1.45098 A24 1.50302 0.00391 0.00000 0.09423 0.09351 1.59653 A25 2.07232 -0.00305 0.00000 0.01236 0.01342 2.08574 A26 2.12209 0.00337 0.00000 0.05055 0.04369 2.16578 A27 1.86224 0.00345 0.00000 -0.05685 -0.06278 1.79946 A28 1.93819 0.00017 0.00000 0.00884 0.00644 1.94464 A29 1.71577 0.00080 0.00000 0.02027 0.02413 1.73990 A30 1.63772 -0.00537 0.00000 -0.08694 -0.08330 1.55443 A31 1.80297 -0.00239 0.00000 -0.06617 -0.07678 1.72619 A32 1.78216 -0.00455 0.00000 -0.01867 -0.01388 1.76828 A33 2.06170 0.00454 0.00000 0.08607 0.08941 2.15111 A34 2.01965 0.00298 0.00000 0.08354 0.07730 2.09695 D1 -0.03484 -0.00125 0.00000 -0.01512 -0.01568 -0.05052 D2 3.11945 -0.00061 0.00000 -0.00677 -0.00773 3.11171 D3 3.11129 -0.00110 0.00000 -0.01387 -0.01387 3.09742 D4 -0.01761 -0.00046 0.00000 -0.00552 -0.00592 -0.02354 D5 0.00624 -0.00009 0.00000 -0.00345 -0.00316 0.00308 D6 -3.13467 0.00010 0.00000 -0.00149 -0.00114 -3.13582 D7 -3.13978 -0.00023 0.00000 -0.00462 -0.00486 3.13854 D8 0.00249 -0.00004 0.00000 -0.00266 -0.00284 -0.00035 D9 0.02486 0.00138 0.00000 0.02032 0.02043 0.04528 D10 -2.98309 -0.00198 0.00000 -0.05541 -0.05785 -3.04094 D11 -3.12902 0.00075 0.00000 0.01234 0.01290 -3.11612 D12 0.14621 -0.00261 0.00000 -0.06339 -0.06537 0.08084 D13 0.01230 -0.00024 0.00000 -0.00760 -0.00706 0.00524 D14 -3.06829 -0.00439 0.00000 -0.07851 -0.07660 3.13830 D15 3.00731 0.00474 0.00000 0.08486 0.08286 3.09017 D16 -0.07328 0.00058 0.00000 0.01395 0.01332 -0.05996 D17 2.44538 0.00502 0.00000 0.19002 0.19050 2.63588 D18 -0.71728 0.00982 0.00000 0.24709 0.24738 -0.46990 D19 -2.27703 0.00315 0.00000 0.13321 0.13392 -2.14312 D20 -0.55230 0.00066 0.00000 0.10335 0.10404 -0.44826 D21 2.56822 0.00547 0.00000 0.16043 0.16092 2.72914 D22 1.00847 -0.00121 0.00000 0.04654 0.04746 1.05593 D23 -0.04062 -0.00110 0.00000 -0.01028 -0.01105 -0.05167 D24 3.12553 -0.00063 0.00000 -0.00115 -0.00156 3.12397 D25 3.04428 0.00258 0.00000 0.05405 0.05386 3.09814 D26 -0.07276 0.00305 0.00000 0.06317 0.06335 -0.00941 D27 -2.76794 -0.00175 0.00000 -0.13007 -0.12848 -2.89642 D28 0.98650 -0.00263 0.00000 -0.26452 -0.26712 0.71939 D29 -0.85397 0.00007 0.00000 -0.13755 -0.13510 -0.98906 D30 0.43465 -0.00572 0.00000 -0.19995 -0.19818 0.23647 D31 -2.09409 -0.00660 0.00000 -0.33439 -0.33682 -2.43091 D32 2.34863 -0.00390 0.00000 -0.20742 -0.20480 2.14383 D33 0.03214 0.00132 0.00000 0.01634 0.01674 0.04887 D34 -3.11015 0.00113 0.00000 0.01432 0.01464 -3.09551 D35 -3.13471 0.00084 0.00000 0.00671 0.00664 -3.12807 D36 0.00619 0.00064 0.00000 0.00470 0.00454 0.01073 D37 -1.10233 -0.00333 0.00000 0.07079 0.07634 -1.02599 D38 1.06732 -0.00264 0.00000 0.06462 0.06795 1.13527 D39 3.07301 -0.00322 0.00000 0.05027 0.05151 3.12451 D40 0.50272 0.00331 0.00000 0.24635 0.24405 0.74677 D41 2.65132 0.00543 0.00000 0.30655 0.30641 2.95772 D42 2.65714 0.00158 0.00000 0.24809 0.24603 2.90317 D43 -1.47745 0.00371 0.00000 0.30828 0.30839 -1.16906 D44 -1.67237 0.00087 0.00000 0.24372 0.23971 -1.43265 D45 0.47623 0.00300 0.00000 0.30392 0.30208 0.77830 D46 0.34521 -0.00013 0.00000 -0.18824 -0.19080 0.15441 D47 -1.60550 0.00493 0.00000 -0.16129 -0.15801 -1.76350 Item Value Threshold Converged? Maximum Force 0.019214 0.000450 NO RMS Force 0.004648 0.000300 NO Maximum Displacement 0.839306 0.001800 NO RMS Displacement 0.151221 0.001200 NO Predicted change in Energy=-1.717272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.172406 0.467801 -0.249257 2 6 0 -2.141451 1.300449 0.046141 3 6 0 -0.820782 0.790330 0.394119 4 6 0 -0.607379 -0.649672 0.364001 5 6 0 -1.737933 -1.489940 -0.022184 6 6 0 -2.961022 -0.962471 -0.285091 7 1 0 -4.167940 0.846668 -0.469325 8 1 0 -2.272186 2.382924 0.051546 9 1 0 -1.569348 -2.565363 -0.059797 10 1 0 -3.811402 -1.598308 -0.531409 11 6 0 0.156269 1.658398 0.799349 12 1 0 0.958211 1.398552 1.471301 13 1 0 0.163649 2.697187 0.484577 14 6 0 0.597218 -1.235989 0.669739 15 1 0 0.765284 -2.276432 0.413258 16 1 0 1.234059 -0.922537 1.485190 17 16 0 2.056249 -0.232218 -0.805532 18 8 0 1.581428 1.138430 -0.694329 19 8 0 3.322070 -0.670359 -0.291569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357731 0.000000 3 C 2.459288 1.457901 0.000000 4 C 2.864296 2.501476 1.456040 0.000000 5 C 2.437627 2.820243 2.492811 1.460596 0.000000 6 C 1.446252 2.429448 2.848555 2.461462 1.357679 7 H 1.087684 2.139692 3.457192 3.951083 3.400677 8 H 2.137423 1.090355 2.181808 3.473593 3.910235 9 H 3.435954 3.909352 3.468007 2.185146 1.089206 10 H 2.180993 3.394863 3.937767 3.459398 2.137833 11 C 3.687435 2.444375 1.368350 2.469793 3.764964 12 H 4.570407 3.413006 2.166811 2.805781 4.224107 13 H 4.078963 2.730675 2.147880 3.436639 4.626538 14 C 4.237632 3.784535 2.488506 1.374154 2.448710 15 H 4.845116 4.623631 3.452681 2.129080 2.659751 16 H 4.935411 4.290291 2.889069 2.173112 3.380363 17 S 5.304555 4.549187 3.280560 2.938876 4.073244 18 O 4.821491 3.799260 2.660171 3.017988 4.286988 19 O 6.593589 5.817920 4.446010 3.983814 5.133021 6 7 8 9 10 6 C 0.000000 7 H 2.182562 0.000000 8 H 3.432126 2.495050 0.000000 9 H 2.134661 4.308405 4.999193 0.000000 10 H 1.090004 2.471615 4.308043 2.486850 0.000000 11 C 4.214555 4.578998 2.642260 4.642849 5.302780 12 H 4.900993 5.508904 3.663353 4.944233 5.978397 13 H 4.873300 4.805935 2.493906 5.567230 5.940079 14 C 3.694264 5.323689 4.659633 2.644517 4.583663 15 H 4.012423 5.905032 5.573747 2.399535 4.722108 16 H 4.553481 6.010974 5.027440 3.597909 5.475401 17 S 5.096777 6.325943 5.129220 4.375459 6.030811 18 O 5.021466 5.761162 4.117698 4.903887 6.049703 19 O 6.289882 7.644162 6.382473 5.250783 7.197572 11 12 13 14 15 11 C 0.000000 12 H 1.078031 0.000000 13 H 1.085457 1.814223 0.000000 14 C 2.930651 2.777342 3.961331 0.000000 15 H 4.000357 3.829123 5.010383 1.084689 0.000000 16 H 2.879798 2.337464 3.905048 1.081100 1.789363 17 S 3.124099 3.008167 3.718565 2.304942 2.707555 18 O 2.128971 2.268484 2.414464 2.909849 3.681593 19 O 4.078665 3.602213 4.681708 2.944294 3.100549 16 17 18 19 16 H 0.000000 17 S 2.529812 0.000000 18 O 3.019694 1.454819 0.000000 19 O 2.753227 1.434722 2.542394 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157413 0.357104 -0.412751 2 6 0 -2.177135 1.238863 -0.088731 3 6 0 -0.870217 0.793070 0.378932 4 6 0 -0.610587 -0.638340 0.439870 5 6 0 -1.683280 -1.535723 0.018715 6 6 0 -2.899680 -1.064950 -0.358162 7 1 0 -4.145491 0.689613 -0.722908 8 1 0 -2.341454 2.315046 -0.149589 9 1 0 -1.479097 -2.605168 0.049821 10 1 0 -3.709647 -1.741524 -0.630758 11 6 0 0.047205 1.713822 0.806643 12 1 0 0.805598 1.516065 1.546835 13 1 0 0.045309 2.735128 0.439021 14 6 0 0.586077 -1.166344 0.861185 15 1 0 0.804645 -2.211879 0.672408 16 1 0 1.151611 -0.790408 1.702386 17 16 0 2.117112 -0.187782 -0.556949 18 8 0 1.593119 1.169386 -0.552128 19 8 0 3.354996 -0.555307 0.068348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1872266 0.6476278 0.5497511 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4718165254 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= 0.999947 0.007495 -0.001928 -0.006816 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263932244286E-02 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 0.002750431 0.001326422 -0.000051367 2 6 -0.000370639 -0.001570286 -0.007379869 3 6 -0.008379017 -0.004768378 0.011251557 4 6 -0.007218914 0.001827238 0.006932619 5 6 -0.000663662 0.002272901 -0.006351397 6 6 0.002424802 -0.000064253 -0.000069993 7 1 -0.000006722 -0.000242876 0.000196129 8 1 -0.000241677 0.000048106 0.000344472 9 1 0.000063231 0.000016872 0.000308647 10 1 -0.000213289 0.000174578 0.000290006 11 6 0.010767010 0.001410503 -0.012647164 12 1 0.003287736 -0.001570785 -0.000572568 13 1 -0.003300232 0.001916192 0.005530912 14 6 0.006201717 -0.002448413 -0.005488682 15 1 -0.000252539 -0.002232765 0.003802313 16 1 0.002005247 0.004291122 -0.001652541 17 16 0.002270478 -0.000934933 0.002011352 18 8 -0.008363793 0.004174445 0.003792147 19 8 -0.000760168 -0.003625689 -0.000246573 ------------------------------------------------------------------- Cartesian Forces: Max 0.012647164 RMS 0.004237096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005944639 RMS 0.001801816 Search for a saddle point. Step number 3 out of a maximum of 111 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 --- -0.05911 0.00036 0.00538 0.00907 0.01129 Eigenvalues --- 0.01172 0.01574 0.01757 0.01825 0.02155 Eigenvalues --- 0.02347 0.02472 0.02745 0.02858 0.03050 Eigenvalues --- 0.03909 0.04228 0.04441 0.05686 0.06166 Eigenvalues --- 0.06544 0.07337 0.07440 0.08520 0.09963 Eigenvalues --- 0.10351 0.10929 0.11380 0.11667 0.13793 Eigenvalues --- 0.15013 0.15400 0.17292 0.26140 0.26235 Eigenvalues --- 0.26406 0.26990 0.27442 0.28062 0.28480 Eigenvalues --- 0.29040 0.29966 0.33133 0.40558 0.47734 Eigenvalues --- 0.48944 0.52007 0.52915 0.61434 0.67465 Eigenvalues --- 0.72104 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D28 D17 1 -0.75467 -0.43234 0.18208 0.17147 -0.14622 D20 R19 A34 A30 R7 1 -0.14572 0.12965 0.11231 0.10746 0.10013 RFO step: Lambda0=4.266712179D-04 Lambda=-8.59193308D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08811193 RMS(Int)= 0.00547445 Iteration 2 RMS(Cart)= 0.00641497 RMS(Int)= 0.00059896 Iteration 3 RMS(Cart)= 0.00004238 RMS(Int)= 0.00059743 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56574 -0.00337 0.00000 -0.01002 -0.01010 2.55564 R2 2.73302 -0.00103 0.00000 0.00600 0.00573 2.73875 R3 2.05543 -0.00012 0.00000 0.00007 0.00007 2.05549 R4 2.75503 -0.00003 0.00000 0.00672 0.00692 2.76195 R5 2.06047 0.00008 0.00000 0.00018 0.00018 2.06065 R6 2.75152 -0.00156 0.00000 0.00219 0.00250 2.75401 R7 2.58581 0.00468 0.00000 0.00029 0.00035 2.58616 R8 2.76013 -0.00053 0.00000 0.00601 0.00606 2.76619 R9 2.59678 0.00549 0.00000 -0.00534 -0.00537 2.59141 R10 2.56564 -0.00244 0.00000 -0.00939 -0.00959 2.55605 R11 2.05830 -0.00002 0.00000 -0.00023 -0.00023 2.05807 R12 2.05981 0.00000 0.00000 0.00023 0.00023 2.06003 R13 2.03718 0.00247 0.00000 0.00854 0.00854 2.04572 R14 2.05122 0.00021 0.00000 -0.00312 -0.00312 2.04810 R15 4.02317 -0.00593 0.00000 -0.08042 -0.07999 3.94318 R16 2.04977 0.00120 0.00000 -0.00121 -0.00121 2.04856 R17 2.04298 0.00118 0.00000 0.00687 0.00687 2.04985 R18 4.35571 -0.00306 0.00000 0.03387 0.03342 4.38913 R19 2.74921 0.00438 0.00000 0.00516 0.00520 2.75441 R20 2.71123 0.00035 0.00000 -0.00529 -0.00529 2.70594 A1 2.09543 0.00010 0.00000 0.00187 0.00184 2.09728 A2 2.12398 0.00016 0.00000 0.00461 0.00462 2.12859 A3 2.06376 -0.00026 0.00000 -0.00650 -0.00650 2.05727 A4 2.12374 -0.00004 0.00000 0.00064 0.00112 2.12486 A5 2.11632 -0.00011 0.00000 0.00184 0.00160 2.11793 A6 2.04295 0.00015 0.00000 -0.00242 -0.00267 2.04027 A7 2.06448 0.00016 0.00000 -0.00371 -0.00440 2.06008 A8 2.08925 0.00068 0.00000 0.01997 0.01789 2.10714 A9 2.12807 -0.00071 0.00000 -0.01107 -0.01318 2.11489 A10 2.04989 -0.00072 0.00000 0.00155 0.00175 2.05164 A11 2.14820 -0.00025 0.00000 -0.01358 -0.01470 2.13350 A12 2.08506 0.00096 0.00000 0.01157 0.01081 2.09587 A13 2.12351 0.00021 0.00000 -0.00171 -0.00154 2.12197 A14 2.04580 -0.00027 0.00000 -0.00325 -0.00334 2.04246 A15 2.11337 0.00006 0.00000 0.00502 0.00493 2.11830 A16 2.10725 0.00024 0.00000 0.00117 0.00103 2.10828 A17 2.05834 -0.00037 0.00000 -0.00578 -0.00571 2.05263 A18 2.11759 0.00012 0.00000 0.00460 0.00467 2.12226 A19 2.16862 0.00001 0.00000 0.00586 0.00513 2.17375 A20 2.12479 0.00006 0.00000 -0.00041 -0.00116 2.12363 A21 1.68632 0.00042 0.00000 -0.02253 -0.02286 1.66347 A22 1.98928 -0.00014 0.00000 -0.00748 -0.00806 1.98122 A23 1.45098 -0.00095 0.00000 -0.01975 -0.01929 1.43170 A24 1.59653 0.00278 0.00000 0.10667 0.10659 1.70311 A25 2.08574 -0.00005 0.00000 0.02553 0.02587 2.11161 A26 2.16578 -0.00003 0.00000 -0.00885 -0.01112 2.15466 A27 1.79946 0.00014 0.00000 -0.05113 -0.05175 1.74772 A28 1.94464 0.00017 0.00000 0.00515 0.00556 1.95019 A29 1.73990 0.00122 0.00000 0.05028 0.05120 1.79110 A30 1.55443 -0.00156 0.00000 -0.04549 -0.04679 1.50764 A31 1.72619 -0.00063 0.00000 -0.01858 -0.01983 1.70636 A32 1.76828 -0.00204 0.00000 -0.02510 -0.02455 1.74374 A33 2.15111 0.00249 0.00000 0.04009 0.04002 2.19113 A34 2.09695 0.00084 0.00000 0.00936 0.00911 2.10606 D1 -0.05052 -0.00049 0.00000 -0.00197 -0.00222 -0.05274 D2 3.11171 -0.00045 0.00000 -0.00501 -0.00545 3.10626 D3 3.09742 -0.00032 0.00000 0.00255 0.00258 3.10000 D4 -0.02354 -0.00028 0.00000 -0.00049 -0.00066 -0.02419 D5 0.00308 -0.00005 0.00000 -0.00043 -0.00028 0.00280 D6 -3.13582 0.00011 0.00000 0.00318 0.00334 -3.13247 D7 3.13854 -0.00021 0.00000 -0.00476 -0.00484 3.13370 D8 -0.00035 -0.00004 0.00000 -0.00116 -0.00122 -0.00157 D9 0.04528 0.00058 0.00000 0.00199 0.00194 0.04723 D10 -3.04094 -0.00198 0.00000 -0.10168 -0.10263 3.13961 D11 -3.11612 0.00054 0.00000 0.00495 0.00509 -3.11103 D12 0.08084 -0.00202 0.00000 -0.09872 -0.09948 -0.01865 D13 0.00524 -0.00015 0.00000 0.00009 0.00047 0.00571 D14 3.13830 -0.00218 0.00000 -0.06270 -0.06180 3.07650 D15 3.09017 0.00252 0.00000 0.10724 0.10657 -3.08645 D16 -0.05996 0.00049 0.00000 0.04444 0.04430 -0.01566 D17 2.63588 0.00323 0.00000 0.17195 0.17234 2.80822 D18 -0.46990 0.00594 0.00000 0.24577 0.24594 -0.22396 D19 -2.14312 0.00237 0.00000 0.13323 0.13368 -2.00944 D20 -0.44826 0.00055 0.00000 0.06409 0.06413 -0.38414 D21 2.72914 0.00326 0.00000 0.13791 0.13773 2.86687 D22 1.05593 -0.00032 0.00000 0.02537 0.02546 1.08139 D23 -0.05167 -0.00037 0.00000 -0.00229 -0.00274 -0.05441 D24 3.12397 -0.00033 0.00000 -0.00424 -0.00450 3.11947 D25 3.09814 0.00159 0.00000 0.05827 0.05825 -3.12679 D26 -0.00941 0.00163 0.00000 0.05631 0.05650 0.04709 D27 -2.89642 -0.00165 0.00000 -0.10496 -0.10470 -3.00112 D28 0.71939 -0.00194 0.00000 -0.16290 -0.16258 0.55681 D29 -0.98906 -0.00008 0.00000 -0.06648 -0.06622 -1.05528 D30 0.23647 -0.00373 0.00000 -0.16901 -0.16855 0.06792 D31 -2.43091 -0.00402 0.00000 -0.22695 -0.22643 -2.65734 D32 2.14383 -0.00216 0.00000 -0.13053 -0.13007 2.01376 D33 0.04887 0.00051 0.00000 0.00254 0.00274 0.05161 D34 -3.09551 0.00034 0.00000 -0.00120 -0.00105 -3.09656 D35 -3.12807 0.00046 0.00000 0.00441 0.00440 -3.12367 D36 0.01073 0.00029 0.00000 0.00067 0.00062 0.01134 D37 -1.02599 -0.00064 0.00000 -0.03692 -0.03693 -1.06291 D38 1.13527 -0.00071 0.00000 -0.03066 -0.03050 1.10477 D39 3.12451 -0.00117 0.00000 -0.05053 -0.05070 3.07381 D40 0.74677 0.00021 0.00000 0.04694 0.04799 0.79476 D41 2.95772 0.00196 0.00000 0.07464 0.07581 3.03353 D42 2.90317 0.00069 0.00000 0.07608 0.07620 2.97937 D43 -1.16906 0.00244 0.00000 0.10378 0.10402 -1.06504 D44 -1.43265 0.00065 0.00000 0.07577 0.07448 -1.35817 D45 0.77830 0.00240 0.00000 0.10347 0.10230 0.88060 D46 0.15441 0.00026 0.00000 -0.00026 -0.00126 0.15315 D47 -1.76350 0.00231 0.00000 0.02924 0.02973 -1.73377 Item Value Threshold Converged? Maximum Force 0.005945 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.347724 0.001800 NO RMS Displacement 0.091270 0.001200 NO Predicted change in Energy=-5.741208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135288 0.471753 -0.300009 2 6 0 -2.127868 1.298839 0.060526 3 6 0 -0.825562 0.786338 0.481834 4 6 0 -0.613164 -0.655068 0.448060 5 6 0 -1.721418 -1.492081 -0.014442 6 6 0 -2.922441 -0.961287 -0.339009 7 1 0 -4.117505 0.847703 -0.577584 8 1 0 -2.256904 2.381616 0.065083 9 1 0 -1.546292 -2.566175 -0.056412 10 1 0 -3.760457 -1.588358 -0.643771 11 6 0 0.180230 1.642409 0.840188 12 1 0 1.044311 1.362109 1.429008 13 1 0 0.124025 2.704815 0.633371 14 6 0 0.597095 -1.223523 0.752412 15 1 0 0.771237 -2.282186 0.597266 16 1 0 1.290567 -0.803701 1.473169 17 16 0 1.929927 -0.245478 -0.879026 18 8 0 1.446828 1.122070 -0.734313 19 8 0 3.215267 -0.722345 -0.465623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352388 0.000000 3 C 2.458674 1.461561 0.000000 4 C 2.861895 2.502452 1.457362 0.000000 5 C 2.436641 2.821358 2.498007 1.463805 0.000000 6 C 1.449286 2.428816 2.850417 2.458863 1.352606 7 H 1.087721 2.137607 3.458760 3.948502 3.396020 8 H 2.133642 1.090447 2.183422 3.474190 3.911342 9 H 3.437042 3.910274 3.471095 2.185760 1.089086 10 H 2.180152 3.390765 3.939515 3.459563 2.136119 11 C 3.696369 2.460331 1.368537 2.462040 3.764530 12 H 4.609911 3.455353 2.173724 2.788994 4.228381 13 H 4.059666 2.715869 2.145981 3.444794 4.630255 14 C 4.232284 3.777094 2.477237 1.371312 2.456764 15 H 4.863149 4.638604 3.461059 2.141575 2.685476 16 H 4.935497 4.254637 2.826476 2.167287 3.429127 17 S 5.148406 4.442226 3.241805 2.897626 3.953966 18 O 4.648367 3.666261 2.599131 2.966445 4.170106 19 O 6.463965 5.736820 4.416117 3.936525 5.016663 6 7 8 9 10 6 C 0.000000 7 H 2.181179 0.000000 8 H 3.432380 2.495545 0.000000 9 H 2.132912 4.305499 5.000036 0.000000 10 H 1.090123 2.462977 4.303933 2.490712 0.000000 11 C 4.218567 4.594797 2.662111 4.636480 5.307448 12 H 4.925361 5.561957 3.714526 4.934482 6.007284 13 H 4.864852 4.786006 2.469055 5.572172 5.928881 14 C 3.694198 5.318488 4.649167 2.655375 4.590282 15 H 4.032945 5.922523 5.586045 2.424641 4.749508 16 H 4.588928 6.014978 4.971267 3.673377 5.532628 17 S 4.934519 6.152832 5.032148 4.259862 5.851422 18 O 4.856660 5.573297 3.992883 4.798069 5.871153 19 O 6.143661 7.499808 6.313546 5.122460 7.031532 11 12 13 14 15 11 C 0.000000 12 H 1.082550 0.000000 13 H 1.083808 1.811856 0.000000 14 C 2.897421 2.709849 3.958511 0.000000 15 H 3.976273 3.747966 5.028953 1.084049 0.000000 16 H 2.759885 2.180212 3.791538 1.084733 1.795224 17 S 3.095360 2.948843 3.775296 2.322629 2.769509 18 O 2.086643 2.213504 2.474965 2.904170 3.717322 19 O 4.063084 3.556350 4.744364 2.930804 3.088060 16 17 18 19 16 H 0.000000 17 S 2.500644 0.000000 18 O 2.933597 1.457571 0.000000 19 O 2.733130 1.431923 2.569326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.082541 0.324592 -0.488528 2 6 0 -2.146071 1.221672 -0.104831 3 6 0 -0.864824 0.802076 0.459530 4 6 0 -0.589638 -0.626420 0.546579 5 6 0 -1.617192 -1.545128 0.053798 6 6 0 -2.806807 -1.095897 -0.407234 7 1 0 -4.051920 0.633219 -0.873485 8 1 0 -2.320608 2.294815 -0.188354 9 1 0 -1.393896 -2.609923 0.103375 10 1 0 -3.587955 -1.781728 -0.735581 11 6 0 0.068992 1.727815 0.838856 12 1 0 0.889707 1.529821 1.516453 13 1 0 -0.013830 2.769904 0.552794 14 6 0 0.612516 -1.114101 0.990979 15 1 0 0.844015 -2.171202 0.926883 16 1 0 1.222403 -0.613696 1.735479 17 16 0 2.039571 -0.185316 -0.588730 18 8 0 1.488428 1.164025 -0.582910 19 8 0 3.303113 -0.570751 -0.036187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1063706 0.6728290 0.5743423 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 336.8552157158 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= 0.999960 0.007574 -0.002921 -0.003812 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273813923752E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000890887 -0.002135086 -0.001113105 2 6 0.004061933 0.001135444 -0.000823643 3 6 -0.005922998 -0.002942328 0.004425394 4 6 -0.005343041 -0.000130733 0.001685625 5 6 0.003297459 0.000715703 -0.000577576 6 6 -0.001660257 0.001781323 -0.000766904 7 1 0.000004434 0.000054643 -0.000052903 8 1 -0.000064716 0.000125590 0.000376048 9 1 0.000055682 -0.000071958 0.000221041 10 1 -0.000042762 -0.000017441 -0.000043539 11 6 0.004001798 0.001608798 -0.005693262 12 1 0.000132034 -0.000361217 0.000257190 13 1 -0.000532552 0.000915497 0.001863609 14 6 0.004307386 -0.001027944 -0.002474460 15 1 0.000045551 -0.000310945 0.001774466 16 1 -0.000009896 0.000740413 -0.000079623 17 16 0.000947308 0.000944189 -0.000065349 18 8 -0.002227024 0.000677325 0.001397113 19 8 -0.000159454 -0.001701272 -0.000310123 ------------------------------------------------------------------- Cartesian Forces: Max 0.005922998 RMS 0.002033891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003644930 RMS 0.000821225 Search for a saddle point. Step number 4 out of a maximum of 111 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 --- -0.05811 0.00022 0.00568 0.00868 0.01140 Eigenvalues --- 0.01302 0.01566 0.01745 0.01818 0.02143 Eigenvalues --- 0.02359 0.02473 0.02745 0.02864 0.03061 Eigenvalues --- 0.03899 0.04210 0.04397 0.05642 0.06156 Eigenvalues --- 0.06531 0.07294 0.07402 0.08462 0.09946 Eigenvalues --- 0.10272 0.10928 0.11372 0.11648 0.13518 Eigenvalues --- 0.15003 0.15369 0.16925 0.26138 0.26232 Eigenvalues --- 0.26384 0.26986 0.27437 0.28062 0.28500 Eigenvalues --- 0.29039 0.29962 0.33165 0.40537 0.47719 Eigenvalues --- 0.48912 0.51975 0.52883 0.61391 0.67294 Eigenvalues --- 0.72050 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D28 D20 1 -0.76724 -0.43052 0.16609 0.15856 -0.14020 D17 R19 A34 A30 R7 1 -0.13441 0.13082 0.11237 0.10184 0.09861 RFO step: Lambda0=1.123329189D-04 Lambda=-2.13645187D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09383744 RMS(Int)= 0.00542532 Iteration 2 RMS(Cart)= 0.00706698 RMS(Int)= 0.00085279 Iteration 3 RMS(Cart)= 0.00001280 RMS(Int)= 0.00085274 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55564 0.00167 0.00000 0.01129 0.01142 2.56706 R2 2.73875 -0.00102 0.00000 -0.00620 -0.00607 2.73268 R3 2.05549 0.00003 0.00000 -0.00031 -0.00031 2.05518 R4 2.76195 -0.00218 0.00000 -0.00748 -0.00748 2.75447 R5 2.06065 0.00013 0.00000 0.00027 0.00027 2.06092 R6 2.75401 -0.00052 0.00000 0.00901 0.00955 2.76357 R7 2.58616 0.00252 0.00000 0.00670 0.00714 2.59330 R8 2.76619 -0.00172 0.00000 -0.00754 -0.00766 2.75853 R9 2.59141 0.00364 0.00000 0.00205 0.00230 2.59370 R10 2.55605 0.00194 0.00000 0.01062 0.01062 2.56667 R11 2.05807 0.00007 0.00000 -0.00003 -0.00003 2.05804 R12 2.06003 0.00006 0.00000 -0.00025 -0.00025 2.05979 R13 2.04572 0.00034 0.00000 0.00197 0.00197 2.04769 R14 2.04810 0.00057 0.00000 0.00034 0.00034 2.04844 R15 3.94318 -0.00147 0.00000 0.00213 0.00227 3.94545 R16 2.04856 0.00006 0.00000 -0.00313 -0.00313 2.04542 R17 2.04985 0.00023 0.00000 -0.00047 -0.00047 2.04938 R18 4.38913 -0.00019 0.00000 0.06747 0.06689 4.45602 R19 2.75441 0.00104 0.00000 -0.01275 -0.01331 2.74110 R20 2.70594 0.00033 0.00000 -0.00963 -0.00963 2.69632 A1 2.09728 -0.00029 0.00000 0.00066 0.00068 2.09795 A2 2.12859 0.00010 0.00000 -0.00386 -0.00387 2.12472 A3 2.05727 0.00019 0.00000 0.00325 0.00323 2.06050 A4 2.12486 -0.00035 0.00000 -0.00214 -0.00223 2.12263 A5 2.11793 0.00025 0.00000 -0.00385 -0.00380 2.11412 A6 2.04027 0.00010 0.00000 0.00605 0.00609 2.04637 A7 2.06008 0.00103 0.00000 0.00372 0.00334 2.06342 A8 2.10714 -0.00109 0.00000 -0.00313 -0.00302 2.10412 A9 2.11489 0.00000 0.00000 -0.00386 -0.00608 2.10882 A10 2.05164 -0.00018 0.00000 -0.00154 -0.00149 2.05015 A11 2.13350 -0.00021 0.00000 -0.01249 -0.01433 2.11918 A12 2.09587 0.00034 0.00000 0.01118 0.01202 2.10789 A13 2.12197 0.00000 0.00000 0.00146 0.00107 2.12303 A14 2.04246 -0.00012 0.00000 0.00120 0.00134 2.04380 A15 2.11830 0.00013 0.00000 -0.00219 -0.00206 2.11624 A16 2.10828 -0.00020 0.00000 0.00037 0.00026 2.10854 A17 2.05263 0.00009 0.00000 0.00252 0.00257 2.05520 A18 2.12226 0.00012 0.00000 -0.00289 -0.00284 2.11943 A19 2.17375 -0.00042 0.00000 -0.01355 -0.01458 2.15917 A20 2.12363 0.00042 0.00000 0.01194 0.01258 2.13621 A21 1.66347 0.00003 0.00000 0.00504 0.00384 1.66731 A22 1.98122 -0.00012 0.00000 -0.00195 -0.00221 1.97902 A23 1.43170 0.00013 0.00000 0.00839 0.00895 1.44064 A24 1.70311 0.00088 0.00000 0.01927 0.01955 1.72266 A25 2.11161 -0.00007 0.00000 0.01783 0.01869 2.13031 A26 2.15466 0.00001 0.00000 -0.00239 -0.00339 2.15127 A27 1.74772 -0.00014 0.00000 -0.03415 -0.03587 1.71185 A28 1.95019 -0.00014 0.00000 -0.00487 -0.00503 1.94517 A29 1.79110 0.00055 0.00000 0.01224 0.01349 1.80458 A30 1.50764 0.00015 0.00000 -0.00465 -0.00445 1.50319 A31 1.70636 -0.00028 0.00000 -0.03711 -0.04129 1.66507 A32 1.74374 -0.00076 0.00000 0.00172 0.00390 1.74764 A33 2.19113 0.00113 0.00000 0.06075 0.06205 2.25318 A34 2.10606 0.00084 0.00000 0.04946 0.04525 2.15131 D1 -0.05274 0.00007 0.00000 0.02643 0.02629 -0.02644 D2 3.10626 -0.00007 0.00000 0.02166 0.02155 3.12781 D3 3.10000 0.00008 0.00000 0.02176 0.02170 3.12170 D4 -0.02419 -0.00006 0.00000 0.01699 0.01695 -0.00724 D5 0.00280 -0.00008 0.00000 -0.00739 -0.00742 -0.00462 D6 -3.13247 0.00002 0.00000 -0.00688 -0.00684 -3.13931 D7 3.13370 -0.00009 0.00000 -0.00295 -0.00304 3.13066 D8 -0.00157 0.00001 0.00000 -0.00244 -0.00246 -0.00403 D9 0.04723 0.00008 0.00000 -0.00880 -0.00871 0.03851 D10 3.13961 -0.00118 0.00000 -0.08357 -0.08382 3.05580 D11 -3.11103 0.00022 0.00000 -0.00432 -0.00423 -3.11527 D12 -0.01865 -0.00104 0.00000 -0.07909 -0.07934 -0.09798 D13 0.00571 -0.00017 0.00000 -0.02598 -0.02594 -0.02023 D14 3.07650 -0.00109 0.00000 -0.07184 -0.07148 3.00501 D15 -3.08645 0.00113 0.00000 0.04911 0.04928 -3.03717 D16 -0.01566 0.00021 0.00000 0.00326 0.00374 -0.01192 D17 2.80822 0.00064 0.00000 0.05579 0.05599 2.86421 D18 -0.22396 0.00198 0.00000 0.09824 0.09813 -0.12583 D19 -2.00944 0.00082 0.00000 0.06914 0.06897 -1.94047 D20 -0.38414 -0.00064 0.00000 -0.02113 -0.02082 -0.40495 D21 2.86687 0.00071 0.00000 0.02132 0.02133 2.88819 D22 1.08139 -0.00046 0.00000 -0.00778 -0.00784 1.07355 D23 -0.05441 0.00014 0.00000 0.04524 0.04506 -0.00935 D24 3.11947 -0.00010 0.00000 0.02921 0.02900 -3.13471 D25 -3.12679 0.00106 0.00000 0.09106 0.09141 -3.03539 D26 0.04709 0.00082 0.00000 0.07503 0.07535 0.12244 D27 -3.00112 -0.00054 0.00000 -0.05239 -0.05191 -3.05303 D28 0.55681 0.00010 0.00000 -0.08296 -0.08307 0.47374 D29 -1.05528 0.00001 0.00000 -0.05397 -0.05331 -1.10859 D30 0.06792 -0.00150 0.00000 -0.09991 -0.09952 -0.03160 D31 -2.65734 -0.00086 0.00000 -0.13048 -0.13068 -2.78802 D32 2.01376 -0.00095 0.00000 -0.10149 -0.10092 1.91284 D33 0.05161 -0.00002 0.00000 -0.02915 -0.02906 0.02255 D34 -3.09656 -0.00013 0.00000 -0.02966 -0.02964 -3.12620 D35 -3.12367 0.00022 0.00000 -0.01236 -0.01227 -3.13594 D36 0.01134 0.00011 0.00000 -0.01287 -0.01286 -0.00151 D37 -1.06291 0.00009 0.00000 0.11540 0.11701 -0.94591 D38 1.10477 -0.00033 0.00000 0.10133 0.10212 1.20688 D39 3.07381 -0.00052 0.00000 0.09822 0.09906 -3.11031 D40 0.79476 0.00022 0.00000 0.13427 0.13314 0.92790 D41 3.03353 0.00110 0.00000 0.18706 0.18651 -3.06315 D42 2.97937 0.00029 0.00000 0.14469 0.14409 3.12346 D43 -1.06504 0.00117 0.00000 0.19748 0.19745 -0.86759 D44 -1.35817 0.00019 0.00000 0.13893 0.13820 -1.21997 D45 0.88060 0.00107 0.00000 0.19172 0.19156 1.07217 D46 0.15315 -0.00018 0.00000 -0.14230 -0.14309 0.01006 D47 -1.73377 0.00059 0.00000 -0.13788 -0.13641 -1.87018 Item Value Threshold Converged? Maximum Force 0.003645 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.561085 0.001800 NO RMS Displacement 0.095000 0.001200 NO Predicted change in Energy=-1.403040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099381 0.467149 -0.365333 2 6 0 -2.118394 1.299386 0.070988 3 6 0 -0.843831 0.788140 0.559587 4 6 0 -0.619294 -0.656535 0.525515 5 6 0 -1.704449 -1.494902 0.025065 6 6 0 -2.884954 -0.962803 -0.384873 7 1 0 -4.057834 0.845491 -0.713191 8 1 0 -2.259170 2.380813 0.080167 9 1 0 -1.533349 -2.570320 0.008462 10 1 0 -3.698155 -1.593141 -0.744681 11 6 0 0.168695 1.649327 0.900748 12 1 0 1.029811 1.361020 1.491957 13 1 0 0.110364 2.716072 0.717214 14 6 0 0.607926 -1.196991 0.818208 15 1 0 0.807817 -2.256083 0.718504 16 1 0 1.328718 -0.717109 1.471111 17 16 0 1.823973 -0.241616 -0.961895 18 8 0 1.422082 1.124197 -0.684289 19 8 0 3.092015 -0.864647 -0.762536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358429 0.000000 3 C 2.458865 1.457605 0.000000 4 C 2.864805 2.505898 1.462418 0.000000 5 C 2.438829 2.825156 2.497731 1.459750 0.000000 6 C 1.446071 2.431650 2.850262 2.460858 1.358224 7 H 1.087557 2.140650 3.457321 3.951459 3.400129 8 H 2.136946 1.090590 2.183950 3.480376 3.915600 9 H 3.437789 3.914181 3.472525 2.182982 1.089070 10 H 2.178813 3.395243 3.939388 3.459771 2.139398 11 C 3.698760 2.457995 1.372313 2.465508 3.763199 12 H 4.615058 3.454584 2.169802 2.779224 4.217137 13 H 4.065959 2.718817 2.156908 3.455955 4.637339 14 C 4.232524 3.771347 2.472899 1.372527 2.462703 15 H 4.884351 4.650091 3.467058 2.152311 2.715094 16 H 4.937919 4.231923 2.795822 2.166234 3.449074 17 S 5.009755 4.357040 3.239210 2.890346 3.872283 18 O 4.580073 3.624377 2.606631 2.966791 4.139814 19 O 6.345457 5.703171 4.468847 3.933980 4.901388 6 7 8 9 10 6 C 0.000000 7 H 2.180221 0.000000 8 H 3.433313 2.494358 0.000000 9 H 2.136740 4.308313 5.004565 0.000000 10 H 1.089992 2.465215 4.306201 2.491684 0.000000 11 C 4.219102 4.595052 2.665137 4.636653 5.307878 12 H 4.924229 5.568894 3.721630 4.921989 6.006936 13 H 4.870384 4.787379 2.476473 5.581223 5.933908 14 C 3.701684 5.318480 4.643881 2.669603 4.598032 15 H 4.065289 5.945088 5.595953 2.466570 4.783742 16 H 4.610865 6.018956 4.940120 3.710143 5.562968 17 S 4.798652 5.986594 4.963375 4.199532 5.689262 18 O 4.795391 5.487075 3.964227 4.781624 5.796930 19 O 5.989693 7.351690 6.314930 4.989764 6.829160 11 12 13 14 15 11 C 0.000000 12 H 1.083591 0.000000 13 H 1.083988 1.811567 0.000000 14 C 2.881192 2.678683 3.945862 0.000000 15 H 3.961555 3.705529 5.020833 1.082392 0.000000 16 H 2.696476 2.099619 3.720144 1.084486 1.790585 17 S 3.128107 3.036532 3.808383 2.358024 2.813253 18 O 2.087842 2.223963 2.493768 2.882405 3.710989 19 O 4.199093 3.780081 4.888910 2.963089 3.057308 16 17 18 19 16 H 0.000000 17 S 2.528021 0.000000 18 O 2.836348 1.450526 0.000000 19 O 2.849590 1.426829 2.598133 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009598 0.246942 -0.611822 2 6 0 -2.134535 1.189249 -0.174039 3 6 0 -0.894930 0.825964 0.501252 4 6 0 -0.583218 -0.594233 0.657907 5 6 0 -1.554052 -1.556978 0.146563 6 6 0 -2.710412 -1.157801 -0.443573 7 1 0 -3.943597 0.516190 -1.099604 8 1 0 -2.338956 2.252527 -0.304568 9 1 0 -1.319074 -2.612943 0.272246 10 1 0 -3.439528 -1.879680 -0.811491 11 6 0 0.020387 1.788913 0.845005 12 1 0 0.825224 1.628372 1.552560 13 1 0 -0.079766 2.822626 0.534461 14 6 0 0.633127 -1.011071 1.138096 15 1 0 0.905026 -2.057801 1.182829 16 1 0 1.246564 -0.413208 1.803200 17 16 0 1.982768 -0.170021 -0.602990 18 8 0 1.472457 1.185734 -0.528586 19 8 0 3.254944 -0.675942 -0.201180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947090 0.6900798 0.5915687 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 337.0708642809 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= 0.999856 0.016138 0.000533 -0.005275 Ang= 1.95 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) = -0.358368481415E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003305015 0.003534367 0.001264277 2 6 -0.003404871 -0.002944816 -0.001861815 3 6 0.002194769 0.000979163 0.000839042 4 6 0.001606185 0.001044799 0.001598604 5 6 -0.003736112 0.001286539 -0.001624396 6 6 0.004164816 -0.002188617 0.001079947 7 1 0.000025604 -0.000028746 0.000132342 8 1 0.000197010 -0.000183689 0.000159901 9 1 -0.000035271 0.000047122 0.000160073 10 1 0.000001865 -0.000027111 0.000217396 11 6 -0.002348252 -0.001866889 -0.000354489 12 1 0.000634077 -0.000170382 -0.000789690 13 1 -0.000476904 -0.000430206 0.000251464 14 6 -0.001802750 -0.000358360 -0.000918368 15 1 -0.000480696 -0.000079741 0.000007180 16 1 -0.000257361 0.000327347 0.000073698 17 16 0.000482702 -0.000466459 0.000460284 18 8 -0.000009917 0.001783766 -0.000825156 19 8 -0.000059909 -0.000258086 0.000129707 ------------------------------------------------------------------- Cartesian Forces: Max 0.004164816 RMS 0.001469610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004619558 RMS 0.000822358 Search for a saddle point. Step number 5 out of a maximum of 111 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 --- -0.05838 0.00235 0.00583 0.00859 0.01140 Eigenvalues --- 0.01364 0.01562 0.01695 0.01810 0.02146 Eigenvalues --- 0.02360 0.02473 0.02745 0.02862 0.03064 Eigenvalues --- 0.03888 0.04186 0.04357 0.05581 0.06150 Eigenvalues --- 0.06515 0.07266 0.07347 0.08401 0.09901 Eigenvalues --- 0.10189 0.10928 0.11357 0.11621 0.13245 Eigenvalues --- 0.14979 0.15332 0.16542 0.26136 0.26221 Eigenvalues --- 0.26364 0.26981 0.27426 0.28063 0.28526 Eigenvalues --- 0.29039 0.29938 0.33174 0.40449 0.47685 Eigenvalues --- 0.48867 0.51931 0.52867 0.61330 0.67120 Eigenvalues --- 0.72071 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D28 D17 1 -0.76530 -0.43291 0.17333 0.16187 -0.13799 D20 R19 A34 A30 R7 1 -0.13775 0.13044 0.10822 0.10324 0.10114 RFO step: Lambda0=3.970209769D-05 Lambda=-3.60484596D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01989509 RMS(Int)= 0.00026554 Iteration 2 RMS(Cart)= 0.00034854 RMS(Int)= 0.00007137 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56706 -0.00462 0.00000 -0.01051 -0.01049 2.55657 R2 2.73268 0.00080 0.00000 0.00361 0.00363 2.73631 R3 2.05518 -0.00007 0.00000 0.00035 0.00035 2.05553 R4 2.75447 -0.00027 0.00000 0.00365 0.00364 2.75811 R5 2.06092 -0.00021 0.00000 0.00008 0.00008 2.06099 R6 2.76357 -0.00133 0.00000 -0.00525 -0.00526 2.75831 R7 2.59330 -0.00283 0.00000 -0.00359 -0.00355 2.58974 R8 2.75853 -0.00008 0.00000 0.00352 0.00351 2.76204 R9 2.59370 -0.00244 0.00000 -0.00162 -0.00164 2.59206 R10 2.56667 -0.00445 0.00000 -0.00997 -0.00996 2.55671 R11 2.05804 -0.00005 0.00000 0.00038 0.00038 2.05843 R12 2.05979 -0.00006 0.00000 0.00042 0.00042 2.06021 R13 2.04769 0.00012 0.00000 0.00047 0.00047 2.04816 R14 2.04844 -0.00044 0.00000 -0.00055 -0.00055 2.04789 R15 3.94545 0.00017 0.00000 -0.02861 -0.02859 3.91686 R16 2.04542 -0.00001 0.00000 0.00014 0.00014 2.04556 R17 2.04938 0.00002 0.00000 0.00197 0.00197 2.05135 R18 4.45602 0.00025 0.00000 -0.01608 -0.01611 4.43991 R19 2.74110 0.00103 0.00000 0.00668 0.00666 2.74776 R20 2.69632 0.00008 0.00000 0.00166 0.00166 2.69797 A1 2.09795 0.00023 0.00000 -0.00018 -0.00017 2.09778 A2 2.12472 -0.00012 0.00000 0.00304 0.00303 2.12775 A3 2.06050 -0.00011 0.00000 -0.00284 -0.00285 2.05765 A4 2.12263 0.00013 0.00000 0.00241 0.00238 2.12500 A5 2.11412 0.00016 0.00000 0.00273 0.00274 2.11687 A6 2.04637 -0.00029 0.00000 -0.00514 -0.00513 2.04124 A7 2.06342 -0.00040 0.00000 -0.00304 -0.00304 2.06038 A8 2.10412 -0.00004 0.00000 -0.00340 -0.00329 2.10083 A9 2.10882 0.00043 0.00000 0.00538 0.00523 2.11405 A10 2.05015 -0.00006 0.00000 0.00102 0.00105 2.05120 A11 2.11918 0.00035 0.00000 0.00535 0.00515 2.12432 A12 2.10789 -0.00028 0.00000 -0.00716 -0.00702 2.10088 A13 2.12303 -0.00021 0.00000 -0.00009 -0.00012 2.12291 A14 2.04380 0.00007 0.00000 -0.00250 -0.00248 2.04131 A15 2.11624 0.00014 0.00000 0.00253 0.00254 2.11879 A16 2.10854 0.00031 0.00000 0.00012 0.00012 2.10866 A17 2.05520 -0.00010 0.00000 -0.00241 -0.00242 2.05278 A18 2.11943 -0.00021 0.00000 0.00232 0.00232 2.12174 A19 2.15917 0.00015 0.00000 0.00859 0.00854 2.16771 A20 2.13621 -0.00031 0.00000 -0.00954 -0.00954 2.12667 A21 1.66731 0.00077 0.00000 0.01139 0.01134 1.67865 A22 1.97902 0.00017 0.00000 -0.00003 0.00000 1.97902 A23 1.44064 -0.00058 0.00000 -0.01831 -0.01829 1.42236 A24 1.72266 -0.00031 0.00000 0.01432 0.01443 1.73709 A25 2.13031 0.00004 0.00000 -0.00199 -0.00197 2.12834 A26 2.15127 -0.00050 0.00000 -0.00628 -0.00636 2.14491 A27 1.71185 0.00021 0.00000 0.00763 0.00742 1.71927 A28 1.94517 0.00035 0.00000 0.00353 0.00350 1.94867 A29 1.80458 0.00021 0.00000 0.00852 0.00863 1.81321 A30 1.50319 -0.00015 0.00000 -0.00384 -0.00376 1.49943 A31 1.66507 0.00053 0.00000 0.02114 0.02085 1.68592 A32 1.74764 -0.00038 0.00000 -0.01214 -0.01202 1.73562 A33 2.25318 0.00043 0.00000 -0.00716 -0.00700 2.24618 A34 2.15131 -0.00156 0.00000 -0.01804 -0.01831 2.13299 D1 -0.02644 0.00005 0.00000 0.00533 0.00534 -0.02111 D2 3.12781 0.00002 0.00000 0.00580 0.00580 3.13361 D3 3.12170 -0.00005 0.00000 0.00225 0.00225 3.12395 D4 -0.00724 -0.00008 0.00000 0.00272 0.00272 -0.00452 D5 -0.00462 0.00005 0.00000 -0.00012 -0.00012 -0.00474 D6 -3.13931 -0.00015 0.00000 -0.00442 -0.00442 3.13945 D7 3.13066 0.00014 0.00000 0.00287 0.00287 3.13353 D8 -0.00403 -0.00006 0.00000 -0.00144 -0.00144 -0.00547 D9 0.03851 -0.00016 0.00000 -0.00822 -0.00823 0.03029 D10 3.05580 -0.00012 0.00000 -0.01739 -0.01739 3.03840 D11 -3.11527 -0.00013 0.00000 -0.00862 -0.00862 -3.12388 D12 -0.09798 -0.00009 0.00000 -0.01779 -0.01778 -0.11577 D13 -0.02023 0.00017 0.00000 0.00586 0.00586 -0.01437 D14 3.00501 0.00020 0.00000 -0.00228 -0.00232 3.00269 D15 -3.03717 0.00016 0.00000 0.01571 0.01574 -3.02143 D16 -0.01192 0.00020 0.00000 0.00757 0.00756 -0.00436 D17 2.86421 0.00063 0.00000 0.02213 0.02216 2.88636 D18 -0.12583 0.00050 0.00000 0.03057 0.03054 -0.09530 D19 -1.94047 0.00044 0.00000 0.00795 0.00797 -1.93250 D20 -0.40495 0.00061 0.00000 0.01210 0.01209 -0.39286 D21 2.88819 0.00048 0.00000 0.02054 0.02047 2.90866 D22 1.07355 0.00042 0.00000 -0.00209 -0.00210 1.07146 D23 -0.00935 -0.00006 0.00000 -0.00089 -0.00090 -0.01025 D24 -3.13471 0.00009 0.00000 0.00280 0.00278 -3.13193 D25 -3.03539 -0.00014 0.00000 0.00632 0.00632 -3.02907 D26 0.12244 0.00001 0.00000 0.01000 0.01000 0.13244 D27 -3.05303 -0.00021 0.00000 0.00583 0.00589 -3.04714 D28 0.47374 0.00009 0.00000 0.02066 0.02063 0.49437 D29 -1.10859 0.00021 0.00000 0.02121 0.02129 -1.08730 D30 -0.03160 -0.00016 0.00000 -0.00199 -0.00196 -0.03356 D31 -2.78802 0.00015 0.00000 0.01283 0.01278 -2.77524 D32 1.91284 0.00027 0.00000 0.01338 0.01344 1.92628 D33 0.02255 -0.00004 0.00000 -0.00208 -0.00209 0.02046 D34 -3.12620 0.00016 0.00000 0.00236 0.00237 -3.12384 D35 -3.13594 -0.00019 0.00000 -0.00597 -0.00598 3.14126 D36 -0.00151 0.00000 0.00000 -0.00152 -0.00152 -0.00304 D37 -0.94591 0.00019 0.00000 -0.02240 -0.02220 -0.96810 D38 1.20688 0.00025 0.00000 -0.01534 -0.01526 1.19163 D39 -3.11031 0.00038 0.00000 -0.01852 -0.01859 -3.12890 D40 0.92790 -0.00075 0.00000 -0.03783 -0.03795 0.88995 D41 -3.06315 -0.00024 0.00000 -0.04202 -0.04213 -3.10528 D42 3.12346 -0.00056 0.00000 -0.03401 -0.03402 3.08943 D43 -0.86759 -0.00004 0.00000 -0.03820 -0.03820 -0.90579 D44 -1.21997 -0.00023 0.00000 -0.03109 -0.03113 -1.25110 D45 1.07217 0.00028 0.00000 -0.03529 -0.03531 1.03686 D46 0.01006 0.00027 0.00000 0.03506 0.03499 0.04505 D47 -1.87018 0.00015 0.00000 0.03520 0.03527 -1.83492 Item Value Threshold Converged? Maximum Force 0.004620 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.117843 0.001800 NO RMS Displacement 0.019844 0.001200 NO Predicted change in Energy=-1.636515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096982 0.469979 -0.359453 2 6 0 -2.118519 1.296013 0.077072 3 6 0 -0.839549 0.784210 0.559280 4 6 0 -0.620471 -0.658475 0.524570 5 6 0 -1.709373 -1.495186 0.024071 6 6 0 -2.884510 -0.962154 -0.382636 7 1 0 -4.057021 0.847661 -0.704211 8 1 0 -2.256646 2.377709 0.095181 9 1 0 -1.539462 -2.571045 0.010887 10 1 0 -3.701905 -1.588588 -0.740428 11 6 0 0.175172 1.647293 0.881022 12 1 0 1.054710 1.368562 1.449735 13 1 0 0.094952 2.714086 0.708054 14 6 0 0.604065 -1.208831 0.805766 15 1 0 0.793830 -2.269073 0.698044 16 1 0 1.323588 -0.738513 1.468680 17 16 0 1.832793 -0.235284 -0.944254 18 8 0 1.413316 1.135438 -0.700478 19 8 0 3.104599 -0.836352 -0.700176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352877 0.000000 3 C 2.457400 1.459531 0.000000 4 C 2.861470 2.502883 1.459637 0.000000 5 C 2.436067 2.821525 2.497737 1.461607 0.000000 6 C 1.447994 2.428455 2.849361 2.457868 1.352952 7 H 1.087740 2.137573 3.457248 3.948193 3.395700 8 H 2.133610 1.090630 2.182382 3.475609 3.912018 9 H 3.436691 3.910733 3.471074 2.183196 1.089273 10 H 2.179168 3.390626 3.938590 3.458405 2.136204 11 C 3.692131 2.455758 1.370433 2.465090 3.763117 12 H 4.617051 3.458157 2.173153 2.787658 4.227733 13 H 4.045248 2.703428 2.149383 3.452487 4.630486 14 C 4.227752 3.770637 2.473255 1.371660 2.458667 15 H 4.874333 4.645129 3.465505 2.150434 2.705396 16 H 4.933960 4.233671 2.797295 2.162664 3.443589 17 S 5.014187 4.358996 3.231315 2.890508 3.882261 18 O 4.571862 3.619976 2.604948 2.975761 4.146848 19 O 6.346826 5.694915 4.446207 3.925276 4.912527 6 7 8 9 10 6 C 0.000000 7 H 2.180281 0.000000 8 H 3.431794 2.494279 0.000000 9 H 2.133669 4.305464 5.001163 0.000000 10 H 1.090215 2.462261 4.303316 2.491155 0.000000 11 C 4.215175 4.589535 2.657968 4.635891 5.303937 12 H 4.930241 5.571411 3.717294 4.931584 6.013895 13 H 4.856083 4.766227 2.453320 5.575838 5.918381 14 C 3.693684 5.313654 4.642399 2.661235 4.590895 15 H 4.050443 5.933895 5.591193 2.451046 4.769056 16 H 4.602768 6.015677 4.941196 3.698702 5.555031 17 S 4.805903 5.993355 4.963031 4.211910 5.701391 18 O 4.792935 5.477903 3.955368 4.791968 5.795464 19 O 5.998840 7.356951 6.301248 5.008201 6.848064 11 12 13 14 15 11 C 0.000000 12 H 1.083842 0.000000 13 H 1.083698 1.811536 0.000000 14 C 2.889127 2.694574 3.957022 0.000000 15 H 3.969149 3.723639 5.031939 1.082464 0.000000 16 H 2.712245 2.124245 3.742798 1.085526 1.793638 17 S 3.102166 2.984781 3.801184 2.349497 2.812984 18 O 2.072713 2.192341 2.492825 2.901596 3.732334 19 O 4.153338 3.699433 4.862787 2.942664 3.057345 16 17 18 19 16 H 0.000000 17 S 2.516899 0.000000 18 O 2.867924 1.454052 0.000000 19 O 2.808115 1.427707 2.597767 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010783 0.271184 -0.593149 2 6 0 -2.130782 1.196321 -0.145941 3 6 0 -0.884808 0.816188 0.512298 4 6 0 -0.585405 -0.606126 0.646156 5 6 0 -1.567635 -1.555071 0.125559 6 6 0 -2.719742 -1.139979 -0.449619 7 1 0 -3.947541 0.551708 -1.069562 8 1 0 -2.328478 2.263676 -0.251501 9 1 0 -1.339228 -2.614111 0.238611 10 1 0 -3.459067 -1.848970 -0.822848 11 6 0 0.041447 1.769555 0.845813 12 1 0 0.868990 1.603426 1.525729 13 1 0 -0.077535 2.807676 0.558498 14 6 0 0.630095 -1.047174 1.103856 15 1 0 0.887469 -2.098407 1.123765 16 1 0 1.248112 -0.470571 1.784996 17 16 0 1.984193 -0.167214 -0.602668 18 8 0 1.467397 1.190570 -0.542560 19 8 0 3.253337 -0.659118 -0.171795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102920 0.6908822 0.5912611 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 337.2905206079 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 -0.006118 -0.000505 0.001512 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) = -0.370532281732E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001005278 -0.000619412 -0.000540586 2 6 0.001146015 0.000818785 0.000740487 3 6 -0.000432611 -0.000495218 -0.000345660 4 6 0.000004618 0.000093755 -0.000189956 5 6 0.001181073 -0.000458275 0.000545578 6 6 -0.001132828 0.000287675 -0.000545238 7 1 -0.000041057 0.000034724 0.000035520 8 1 0.000042515 0.000088891 -0.000030126 9 1 0.000028980 -0.000056679 -0.000014394 10 1 -0.000044299 -0.000034624 0.000052420 11 6 -0.000102049 -0.000255260 0.000449578 12 1 -0.000199813 -0.000078572 0.000294878 13 1 0.000374819 0.000180225 -0.000116856 14 6 0.000353981 0.000729541 0.000216355 15 1 -0.000078890 0.000019160 -0.000005056 16 1 -0.000126818 -0.000216075 0.000067086 17 16 0.000075003 0.000075565 -0.000012481 18 8 -0.000137603 -0.000007263 -0.000601957 19 8 0.000094240 -0.000106943 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181073 RMS 0.000422917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388709 RMS 0.000239699 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05850 -0.00125 0.00566 0.00834 0.01140 Eigenvalues --- 0.01414 0.01566 0.01778 0.01938 0.02220 Eigenvalues --- 0.02412 0.02477 0.02761 0.02982 0.03117 Eigenvalues --- 0.03888 0.04199 0.04406 0.05607 0.06169 Eigenvalues --- 0.06550 0.07247 0.07351 0.08420 0.09991 Eigenvalues --- 0.10193 0.10928 0.11358 0.11630 0.13230 Eigenvalues --- 0.14976 0.15330 0.16491 0.26140 0.26226 Eigenvalues --- 0.26363 0.26983 0.27427 0.28063 0.28578 Eigenvalues --- 0.29039 0.29975 0.33389 0.40560 0.47701 Eigenvalues --- 0.48890 0.51930 0.52868 0.61531 0.67180 Eigenvalues --- 0.72173 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D28 D17 1 -0.76228 -0.43437 0.17512 0.16380 -0.13893 D20 R19 A30 A34 R7 1 -0.13850 0.13114 0.10658 0.10566 0.10091 RFO step: Lambda0=1.334506707D-10 Lambda=-1.33646000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06171890 RMS(Int)= 0.01532769 Iteration 2 RMS(Cart)= 0.01869866 RMS(Int)= 0.00224302 Iteration 3 RMS(Cart)= 0.00034501 RMS(Int)= 0.00222350 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00222350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55657 0.00138 0.00000 0.01886 0.01921 2.57578 R2 2.73631 0.00021 0.00000 -0.00709 -0.00639 2.72992 R3 2.05553 0.00004 0.00000 -0.00067 -0.00067 2.05486 R4 2.75811 -0.00019 0.00000 -0.00948 -0.00982 2.74829 R5 2.06099 0.00008 0.00000 -0.00073 -0.00073 2.06027 R6 2.75831 -0.00039 0.00000 -0.00816 -0.00761 2.75070 R7 2.58974 0.00010 0.00000 -0.00092 -0.00032 2.58942 R8 2.76204 0.00002 0.00000 -0.00892 -0.00924 2.75279 R9 2.59206 0.00000 0.00000 0.00413 0.00476 2.59682 R10 2.55671 0.00139 0.00000 0.01920 0.01957 2.57628 R11 2.05843 0.00006 0.00000 -0.00095 -0.00095 2.05748 R12 2.06021 0.00004 0.00000 -0.00042 -0.00042 2.05979 R13 2.04816 0.00001 0.00000 0.00083 0.00083 2.04899 R14 2.04789 0.00017 0.00000 0.00156 0.00156 2.04945 R15 3.91686 0.00035 0.00000 0.04681 0.04509 3.96195 R16 2.04556 -0.00003 0.00000 0.00359 0.00359 2.04915 R17 2.05135 -0.00014 0.00000 -0.00312 -0.00312 2.04823 R18 4.43991 0.00004 0.00000 -0.06466 -0.06379 4.37612 R19 2.74776 -0.00009 0.00000 0.01362 0.01230 2.76006 R20 2.69797 0.00013 0.00000 0.01008 0.01008 2.70805 A1 2.09778 -0.00021 0.00000 -0.00218 -0.00199 2.09579 A2 2.12775 0.00008 0.00000 -0.00370 -0.00382 2.12394 A3 2.05765 0.00013 0.00000 0.00591 0.00580 2.06345 A4 2.12500 -0.00007 0.00000 -0.00467 -0.00552 2.11948 A5 2.11687 0.00008 0.00000 0.00116 0.00159 2.11845 A6 2.04124 0.00000 0.00000 0.00354 0.00396 2.04520 A7 2.06038 0.00038 0.00000 0.00916 0.00941 2.06979 A8 2.10083 -0.00006 0.00000 0.01527 0.01876 2.11958 A9 2.11405 -0.00031 0.00000 -0.02616 -0.03009 2.08396 A10 2.05120 0.00011 0.00000 0.00073 0.00116 2.05236 A11 2.12432 -0.00009 0.00000 -0.00584 -0.00970 2.11462 A12 2.10088 -0.00001 0.00000 0.00537 0.00875 2.10962 A13 2.12291 -0.00001 0.00000 -0.00189 -0.00271 2.12020 A14 2.04131 -0.00001 0.00000 0.00598 0.00639 2.04770 A15 2.11879 0.00002 0.00000 -0.00408 -0.00366 2.11512 A16 2.10866 -0.00020 0.00000 -0.00012 0.00007 2.10873 A17 2.05278 0.00011 0.00000 0.00474 0.00461 2.05739 A18 2.12174 0.00009 0.00000 -0.00459 -0.00471 2.11703 A19 2.16771 -0.00009 0.00000 -0.00430 -0.00564 2.16207 A20 2.12667 0.00017 0.00000 0.01311 0.01491 2.14158 A21 1.67865 0.00007 0.00000 -0.05480 -0.06148 1.61717 A22 1.97902 -0.00008 0.00000 -0.00829 -0.00849 1.97053 A23 1.42236 0.00025 0.00000 0.06362 0.06507 1.48743 A24 1.73709 -0.00032 0.00000 -0.00853 -0.00440 1.73270 A25 2.12834 -0.00021 0.00000 -0.02461 -0.02270 2.10564 A26 2.14491 0.00019 0.00000 0.01916 0.01669 2.16160 A27 1.71927 0.00009 0.00000 0.00669 0.00440 1.72367 A28 1.94867 -0.00002 0.00000 -0.01210 -0.01259 1.93607 A29 1.81321 -0.00012 0.00000 0.00110 0.00234 1.81555 A30 1.49943 0.00020 0.00000 0.04528 0.04514 1.54457 A31 1.68592 -0.00016 0.00000 0.03127 0.02128 1.70720 A32 1.73562 0.00001 0.00000 -0.00718 -0.00572 1.72990 A33 2.24618 -0.00001 0.00000 -0.04728 -0.04370 2.20248 A34 2.13299 -0.00016 0.00000 -0.06747 -0.07948 2.05351 D1 -0.02111 0.00003 0.00000 0.02730 0.02686 0.00575 D2 3.13361 0.00001 0.00000 0.02463 0.02427 -3.12531 D3 3.12395 -0.00002 0.00000 0.01927 0.01906 -3.14018 D4 -0.00452 -0.00003 0.00000 0.01660 0.01647 0.01195 D5 -0.00474 -0.00001 0.00000 0.00180 0.00169 -0.00305 D6 3.13945 -0.00005 0.00000 -0.00931 -0.00917 3.13028 D7 3.13353 0.00004 0.00000 0.00949 0.00920 -3.14046 D8 -0.00547 -0.00001 0.00000 -0.00161 -0.00166 -0.00713 D9 0.03029 0.00000 0.00000 -0.03534 -0.03487 -0.00458 D10 3.03840 0.00004 0.00000 -0.05187 -0.05270 2.98570 D11 -3.12388 0.00001 0.00000 -0.03280 -0.03240 3.12690 D12 -0.11577 0.00006 0.00000 -0.04933 -0.05023 -0.16600 D13 -0.01437 -0.00003 0.00000 0.01531 0.01509 0.00072 D14 3.00269 0.00001 0.00000 0.01807 0.01765 3.02035 D15 -3.02143 -0.00009 0.00000 0.02863 0.02872 -2.99271 D16 -0.00436 -0.00005 0.00000 0.03138 0.03128 0.02691 D17 2.88636 -0.00022 0.00000 0.03184 0.03280 2.91916 D18 -0.09530 -0.00016 0.00000 0.02827 0.02699 -0.06831 D19 -1.93250 0.00013 0.00000 0.07181 0.06998 -1.86253 D20 -0.39286 -0.00012 0.00000 0.01765 0.01792 -0.37495 D21 2.90866 -0.00006 0.00000 0.01409 0.01210 2.92077 D22 1.07146 0.00023 0.00000 0.05762 0.05509 1.12655 D23 -0.01025 0.00004 0.00000 0.01217 0.01212 0.00187 D24 -3.13193 0.00002 0.00000 0.01144 0.01132 -3.12061 D25 -3.02907 0.00001 0.00000 0.01029 0.01095 -3.01812 D26 0.13244 -0.00001 0.00000 0.00955 0.01015 0.14258 D27 -3.04714 -0.00008 0.00000 -0.02150 -0.02100 -3.06814 D28 0.49437 0.00007 0.00000 0.03624 0.03629 0.53066 D29 -1.08730 -0.00025 0.00000 -0.02548 -0.02429 -1.11159 D30 -0.03356 -0.00003 0.00000 -0.01902 -0.01894 -0.05250 D31 -2.77524 0.00012 0.00000 0.03872 0.03834 -2.73689 D32 1.92628 -0.00020 0.00000 -0.02300 -0.02223 1.90404 D33 0.02046 -0.00003 0.00000 -0.02160 -0.02128 -0.00082 D34 -3.12384 0.00002 0.00000 -0.01004 -0.01003 -3.13387 D35 3.14126 0.00000 0.00000 -0.02072 -0.02034 3.12092 D36 -0.00304 0.00004 0.00000 -0.00916 -0.00909 -0.01213 D37 -0.96810 -0.00023 0.00000 -0.26419 -0.26032 -1.22842 D38 1.19163 -0.00032 0.00000 -0.26072 -0.25958 0.93205 D39 -3.12890 -0.00034 0.00000 -0.26075 -0.25942 2.89486 D40 0.88995 0.00027 0.00000 -0.13974 -0.14279 0.74716 D41 -3.10528 0.00021 0.00000 -0.18179 -0.18393 2.99397 D42 3.08943 0.00003 0.00000 -0.16346 -0.16492 2.92451 D43 -0.90579 -0.00003 0.00000 -0.20551 -0.20606 -1.11186 D44 -1.25110 0.00005 0.00000 -0.16516 -0.16662 -1.41772 D45 1.03686 -0.00001 0.00000 -0.20721 -0.20777 0.82909 D46 0.04505 -0.00007 0.00000 0.23416 0.22855 0.27360 D47 -1.83492 0.00005 0.00000 0.23414 0.23451 -1.60041 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.334748 0.001800 NO RMS Displacement 0.072533 0.001200 NO Predicted change in Energy=-6.428945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096984 0.477683 -0.360985 2 6 0 -2.117131 1.302757 0.104877 3 6 0 -0.839838 0.780006 0.563509 4 6 0 -0.620891 -0.658472 0.522995 5 6 0 -1.704570 -1.491991 0.020093 6 6 0 -2.882704 -0.950390 -0.400944 7 1 0 -4.052986 0.864145 -0.706113 8 1 0 -2.261712 2.382046 0.158426 9 1 0 -1.543709 -2.568769 0.010470 10 1 0 -3.694275 -1.577444 -0.770050 11 6 0 0.207698 1.611798 0.860848 12 1 0 1.100486 1.294637 1.388105 13 1 0 0.163633 2.685327 0.713267 14 6 0 0.610034 -1.198640 0.808318 15 1 0 0.782033 -2.264746 0.709912 16 1 0 1.319804 -0.753820 1.496178 17 16 0 1.815202 -0.272191 -0.938658 18 8 0 1.253963 1.074722 -0.874809 19 8 0 3.134537 -0.659211 -0.534712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363043 0.000000 3 C 2.457803 1.454334 0.000000 4 C 2.864141 2.501994 1.455609 0.000000 5 C 2.442059 2.826306 2.490989 1.456716 0.000000 6 C 1.444613 2.432823 2.845653 2.460625 1.363307 7 H 1.087385 2.144206 3.455913 3.950740 3.404968 8 H 2.143376 1.090246 2.179989 3.474184 3.916338 9 H 3.439697 3.914899 3.466350 2.182547 1.088770 10 H 2.178908 3.398299 3.934941 3.458636 2.142558 11 C 3.701353 2.464108 1.370263 2.440253 3.741275 12 H 4.620117 3.464072 2.170176 2.743391 4.183908 13 H 4.081584 2.735602 2.158618 3.439866 4.628245 14 C 4.233121 3.766861 2.465177 1.374179 2.462670 15 H 4.869755 4.636625 3.452884 2.140852 2.693732 16 H 4.947087 4.240017 2.808300 2.173125 3.445367 17 S 5.002558 4.362644 3.226896 2.867088 3.846545 18 O 4.421675 3.517962 2.557268 2.910825 4.017683 19 O 6.336763 5.642553 4.367276 3.901537 4.941487 6 7 8 9 10 6 C 0.000000 7 H 2.180648 0.000000 8 H 3.435645 2.502021 0.000000 9 H 2.140402 4.312176 5.004797 0.000000 10 H 1.089992 2.468627 4.311828 2.493365 0.000000 11 C 4.208030 4.600845 2.680423 4.611693 5.296838 12 H 4.909852 5.579368 3.741517 4.880119 5.991345 13 H 4.872379 4.807412 2.506417 5.569064 5.937584 14 C 3.704479 5.319054 4.635795 2.674403 4.600198 15 H 4.048683 5.930640 5.582221 2.447597 4.764453 16 H 4.615061 6.027832 4.944744 3.701497 5.563734 17 S 4.776967 5.981719 4.986962 4.178205 5.664490 18 O 4.630080 5.313803 3.890583 4.678218 5.615160 19 O 6.025768 7.349182 6.232912 5.082286 6.894289 11 12 13 14 15 11 C 0.000000 12 H 1.084280 0.000000 13 H 1.084521 1.807518 0.000000 14 C 2.839576 2.606362 3.910691 0.000000 15 H 3.921764 3.637384 4.988552 1.084366 0.000000 16 H 2.690088 2.062997 3.711794 1.083876 1.786143 17 S 3.061324 2.894753 3.768747 2.315743 2.784869 18 O 2.096575 2.278750 2.510947 2.900989 3.726407 19 O 3.958719 3.413519 4.644315 2.909954 3.108232 16 17 18 19 16 H 0.000000 17 S 2.530971 0.000000 18 O 2.994910 1.460562 0.000000 19 O 2.725202 1.433040 2.580456 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004383 0.310693 -0.554874 2 6 0 -2.115158 1.219500 -0.063716 3 6 0 -0.863860 0.801892 0.548611 4 6 0 -0.572209 -0.621502 0.636281 5 6 0 -1.560688 -1.547080 0.099403 6 6 0 -2.717933 -1.102559 -0.467862 7 1 0 -3.940517 0.618348 -1.014664 8 1 0 -2.316627 2.290185 -0.104691 9 1 0 -1.347375 -2.611288 0.185305 10 1 0 -3.458792 -1.798019 -0.862255 11 6 0 0.108509 1.709365 0.878177 12 1 0 0.960932 1.479960 1.507788 13 1 0 0.026565 2.765831 0.647199 14 6 0 0.650482 -1.071154 1.073554 15 1 0 0.882873 -2.130324 1.071531 16 1 0 1.268404 -0.540561 1.788698 17 16 0 1.971248 -0.203633 -0.619268 18 8 0 1.341516 1.111175 -0.708482 19 8 0 3.262983 -0.487541 -0.067525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0542711 0.6956440 0.6027810 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 338.3011634248 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 -0.005016 -0.003957 -0.000021 Ang= -0.73 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) = -0.244292208185E-02 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006245269 0.005270350 0.003268781 2 6 -0.006876616 -0.004558651 -0.002723851 3 6 0.000015674 -0.000280670 0.000784303 4 6 -0.001863986 -0.000581318 0.000676777 5 6 -0.007730380 0.002742610 -0.003089554 6 6 0.007263337 -0.003279441 0.002899869 7 1 0.000150944 -0.000013102 0.000195896 8 1 -0.000047062 -0.000177992 -0.000640432 9 1 -0.000008367 0.000175541 -0.000340742 10 1 0.000175713 0.000044620 0.000070721 11 6 0.001159861 0.004401319 -0.002922104 12 1 0.000048908 0.000400076 -0.000240478 13 1 -0.000757994 -0.000483538 -0.000476550 14 6 0.000888748 -0.004745958 -0.000969492 15 1 0.000950890 0.000064494 -0.000269503 16 1 0.000018899 0.001204926 -0.000028330 17 16 -0.000492461 0.000359268 -0.000559403 18 8 0.001232234 -0.000175417 0.004781877 19 8 -0.000373609 -0.000367117 -0.000417784 ------------------------------------------------------------------- Cartesian Forces: Max 0.007730380 RMS 0.002616085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008676202 RMS 0.001518667 Search for a saddle point. Step number 7 out of a maximum of 111 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 --- -0.05857 0.00194 0.00582 0.00861 0.01140 Eigenvalues --- 0.01449 0.01620 0.01787 0.01969 0.02226 Eigenvalues --- 0.02423 0.02482 0.02765 0.03010 0.03147 Eigenvalues --- 0.03898 0.04215 0.04477 0.05655 0.06178 Eigenvalues --- 0.06590 0.07292 0.07426 0.08457 0.10093 Eigenvalues --- 0.10252 0.10928 0.11363 0.11648 0.13266 Eigenvalues --- 0.14954 0.15325 0.16453 0.26141 0.26243 Eigenvalues --- 0.26362 0.26986 0.27432 0.28063 0.28598 Eigenvalues --- 0.29040 0.30069 0.33563 0.40713 0.47743 Eigenvalues --- 0.48923 0.51962 0.52883 0.61870 0.67190 Eigenvalues --- 0.72211 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D28 D20 1 -0.75795 -0.43770 0.17834 0.16767 -0.13808 D17 R19 A30 A34 R7 1 -0.13720 0.13121 0.10337 0.10229 0.09659 RFO step: Lambda0=2.426504686D-05 Lambda=-2.14875844D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04493937 RMS(Int)= 0.00246841 Iteration 2 RMS(Cart)= 0.00268936 RMS(Int)= 0.00078057 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00078055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57578 -0.00868 0.00000 -0.01926 -0.01911 2.55667 R2 2.72992 0.00050 0.00000 0.00662 0.00691 2.73683 R3 2.05486 -0.00020 0.00000 0.00055 0.00055 2.05541 R4 2.74829 0.00042 0.00000 0.00996 0.00983 2.75813 R5 2.06027 -0.00020 0.00000 0.00080 0.00080 2.06107 R6 2.75070 0.00293 0.00000 0.00758 0.00742 2.75812 R7 2.58942 0.00226 0.00000 0.00084 0.00098 2.59041 R8 2.75279 0.00029 0.00000 0.01061 0.01047 2.76327 R9 2.59682 0.00279 0.00000 -0.00350 -0.00353 2.59329 R10 2.57628 -0.00841 0.00000 -0.01974 -0.01960 2.55667 R11 2.05748 -0.00017 0.00000 0.00105 0.00105 2.05852 R12 2.05979 -0.00018 0.00000 0.00037 0.00037 2.06015 R13 2.04899 -0.00019 0.00000 -0.00069 -0.00069 2.04830 R14 2.04945 -0.00038 0.00000 -0.00189 -0.00189 2.04756 R15 3.96195 -0.00231 0.00000 -0.02026 -0.02084 3.94111 R16 2.04915 0.00011 0.00000 -0.00335 -0.00335 2.04580 R17 2.04823 0.00049 0.00000 0.00197 0.00197 2.05020 R18 4.37612 0.00004 0.00000 0.05074 0.05123 4.42735 R19 2.76006 0.00048 0.00000 -0.01151 -0.01169 2.74837 R20 2.70805 -0.00036 0.00000 -0.00691 -0.00691 2.70114 A1 2.09579 0.00126 0.00000 0.00134 0.00135 2.09714 A2 2.12394 -0.00070 0.00000 0.00381 0.00380 2.12773 A3 2.06345 -0.00055 0.00000 -0.00513 -0.00514 2.05831 A4 2.11948 0.00010 0.00000 0.00596 0.00557 2.12505 A5 2.11845 -0.00036 0.00000 -0.00157 -0.00137 2.11708 A6 2.04520 0.00026 0.00000 -0.00440 -0.00420 2.04100 A7 2.06979 -0.00139 0.00000 -0.00785 -0.00773 2.06206 A8 2.11958 -0.00056 0.00000 -0.02155 -0.02007 2.09951 A9 2.08396 0.00188 0.00000 0.02974 0.02811 2.11207 A10 2.05236 -0.00110 0.00000 -0.00361 -0.00338 2.04898 A11 2.11462 0.00075 0.00000 0.01820 0.01638 2.13101 A12 2.10962 0.00029 0.00000 -0.01530 -0.01375 2.09587 A13 2.12020 -0.00004 0.00000 0.00445 0.00403 2.12423 A14 2.04770 0.00013 0.00000 -0.00683 -0.00663 2.04107 A15 2.11512 -0.00009 0.00000 0.00232 0.00253 2.11765 A16 2.10873 0.00117 0.00000 -0.00016 -0.00017 2.10856 A17 2.05739 -0.00051 0.00000 -0.00436 -0.00437 2.05302 A18 2.11703 -0.00066 0.00000 0.00458 0.00457 2.12160 A19 2.16207 -0.00057 0.00000 0.00026 0.00012 2.16219 A20 2.14158 0.00034 0.00000 -0.00680 -0.00635 2.13523 A21 1.61717 -0.00054 0.00000 0.04616 0.04330 1.66047 A22 1.97053 0.00026 0.00000 0.00624 0.00604 1.97656 A23 1.48743 -0.00105 0.00000 -0.04546 -0.04478 1.44265 A24 1.73270 0.00135 0.00000 -0.00299 -0.00128 1.73142 A25 2.10564 0.00107 0.00000 0.01414 0.01481 2.12044 A26 2.16160 -0.00095 0.00000 -0.01111 -0.01203 2.14957 A27 1.72367 -0.00035 0.00000 0.00882 0.00817 1.73184 A28 1.93607 0.00017 0.00000 0.01192 0.01153 1.94761 A29 1.81555 0.00044 0.00000 -0.00665 -0.00635 1.80921 A30 1.54457 -0.00094 0.00000 -0.04199 -0.04213 1.50244 A31 1.70720 0.00024 0.00000 -0.00674 -0.00943 1.69777 A32 1.72990 -0.00001 0.00000 0.00420 0.00414 1.73404 A33 2.20248 0.00044 0.00000 0.02382 0.02501 2.22749 A34 2.05351 0.00292 0.00000 0.06214 0.05834 2.11185 D1 0.00575 -0.00039 0.00000 -0.02526 -0.02544 -0.01970 D2 -3.12531 -0.00040 0.00000 -0.02460 -0.02477 3.13311 D3 -3.14018 -0.00018 0.00000 -0.01851 -0.01858 3.12443 D4 0.01195 -0.00019 0.00000 -0.01785 -0.01790 -0.00596 D5 -0.00305 0.00002 0.00000 0.00206 0.00202 -0.00103 D6 3.13028 0.00024 0.00000 0.01014 0.01019 3.14047 D7 -3.14046 -0.00019 0.00000 -0.00449 -0.00459 3.13813 D8 -0.00713 0.00003 0.00000 0.00360 0.00357 -0.00356 D9 -0.00458 0.00035 0.00000 0.02388 0.02402 0.01945 D10 2.98570 0.00003 0.00000 0.02913 0.02878 3.01448 D11 3.12690 0.00036 0.00000 0.02326 0.02339 -3.13289 D12 -0.16600 0.00004 0.00000 0.02851 0.02815 -0.13786 D13 0.00072 0.00004 0.00000 -0.00010 -0.00019 0.00053 D14 3.02035 -0.00058 0.00000 -0.00784 -0.00802 3.01233 D15 -2.99271 0.00056 0.00000 -0.00077 -0.00069 -2.99340 D16 0.02691 -0.00005 0.00000 -0.00851 -0.00851 0.01840 D17 2.91916 -0.00003 0.00000 -0.03007 -0.02960 2.88956 D18 -0.06831 -0.00032 0.00000 -0.02795 -0.02846 -0.09677 D19 -1.86253 -0.00165 0.00000 -0.05391 -0.05462 -1.91714 D20 -0.37495 -0.00063 0.00000 -0.02801 -0.02790 -0.40284 D21 2.92077 -0.00093 0.00000 -0.02589 -0.02676 2.89401 D22 1.12655 -0.00225 0.00000 -0.05185 -0.05291 1.07364 D23 0.00187 -0.00040 0.00000 -0.02259 -0.02260 -0.02072 D24 -3.12061 -0.00036 0.00000 -0.01876 -0.01878 -3.13939 D25 -3.01812 0.00018 0.00000 -0.01734 -0.01714 -3.03526 D26 0.14258 0.00022 0.00000 -0.01351 -0.01333 0.12925 D27 -3.06814 0.00112 0.00000 0.02543 0.02555 -3.04259 D28 0.53066 0.00028 0.00000 -0.01831 -0.01826 0.51240 D29 -1.11159 0.00186 0.00000 0.02918 0.02970 -1.08189 D30 -0.05250 0.00039 0.00000 0.01836 0.01832 -0.03419 D31 -2.73689 -0.00045 0.00000 -0.02538 -0.02550 -2.76239 D32 1.90404 0.00113 0.00000 0.02211 0.02247 1.92651 D33 -0.00082 0.00038 0.00000 0.02225 0.02238 0.02156 D34 -3.13387 0.00015 0.00000 0.01393 0.01394 -3.11993 D35 3.12092 0.00033 0.00000 0.01817 0.01831 3.13923 D36 -0.01213 0.00011 0.00000 0.00985 0.00986 -0.00226 D37 -1.22842 0.00219 0.00000 0.14773 0.14867 -1.07975 D38 0.93205 0.00165 0.00000 0.14478 0.14474 1.07678 D39 2.89486 0.00174 0.00000 0.14471 0.14500 3.03986 D40 0.74716 -0.00097 0.00000 0.05244 0.05120 0.79836 D41 2.99397 -0.00044 0.00000 0.07678 0.07592 3.06989 D42 2.92451 0.00021 0.00000 0.06911 0.06844 2.99295 D43 -1.11186 0.00075 0.00000 0.09344 0.09315 -1.01871 D44 -1.41772 0.00017 0.00000 0.07014 0.06968 -1.34804 D45 0.82909 0.00071 0.00000 0.09448 0.09440 0.92349 D46 0.27360 0.00015 0.00000 -0.10688 -0.10906 0.16455 D47 -1.60041 -0.00019 0.00000 -0.11573 -0.11607 -1.71647 Item Value Threshold Converged? Maximum Force 0.008676 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.203635 0.001800 NO RMS Displacement 0.044232 0.001200 NO Predicted change in Energy=-1.234614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.103539 0.474694 -0.344124 2 6 0 -2.123408 1.297695 0.094550 3 6 0 -0.839816 0.783069 0.561239 4 6 0 -0.621052 -0.659449 0.522142 5 6 0 -1.710710 -1.491751 0.014086 6 6 0 -2.888159 -0.956929 -0.383417 7 1 0 -4.066666 0.854372 -0.677688 8 1 0 -2.262679 2.379020 0.124573 9 1 0 -1.540333 -2.567402 -0.009865 10 1 0 -3.706068 -1.581563 -0.743090 11 6 0 0.183978 1.644881 0.858186 12 1 0 1.070560 1.361474 1.413634 13 1 0 0.114792 2.711076 0.678014 14 6 0 0.600965 -1.219411 0.798454 15 1 0 0.776614 -2.280966 0.679052 16 1 0 1.321157 -0.769045 1.473393 17 16 0 1.855905 -0.253323 -0.928036 18 8 0 1.361721 1.106098 -0.776481 19 8 0 3.149324 -0.755092 -0.583896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352930 0.000000 3 C 2.457482 1.459537 0.000000 4 C 2.863466 2.504061 1.459535 0.000000 5 C 2.436225 2.820958 2.496525 1.462259 0.000000 6 C 1.448267 2.428296 2.848803 2.459330 1.352934 7 H 1.087674 2.137554 3.457251 3.950127 3.396083 8 H 2.133818 1.090671 2.182264 3.476391 3.911489 9 H 3.436523 3.910224 3.470236 2.183665 1.089324 10 H 2.179543 3.390660 3.938040 3.459542 2.136080 11 C 3.690887 2.455139 1.370784 2.463926 3.760426 12 H 4.615105 3.456224 2.170407 2.782164 4.223161 13 H 4.050163 2.710649 2.154559 3.453433 4.630012 14 C 4.230700 3.775382 2.478315 1.372309 2.456266 15 H 4.867867 4.643122 3.466270 2.146487 2.692920 16 H 4.942488 4.247076 2.812630 2.165426 3.441526 17 S 5.046488 4.391614 3.249455 2.898839 3.891277 18 O 4.530359 3.597434 2.596268 2.955498 4.100445 19 O 6.377159 5.698765 4.426116 3.930420 4.951785 6 7 8 9 10 6 C 0.000000 7 H 2.180892 0.000000 8 H 3.431886 2.494503 0.000000 9 H 2.133025 4.305448 5.000695 0.000000 10 H 1.090187 2.463349 4.303770 2.489961 0.000000 11 C 4.212958 4.588222 2.657682 4.633582 5.301554 12 H 4.927052 5.569728 3.715852 4.927391 6.010749 13 H 4.857840 4.771778 2.463519 5.574490 5.919903 14 C 3.693196 5.316611 4.647932 2.656241 4.588904 15 H 4.038870 5.926926 5.591083 2.434111 4.754586 16 H 4.604496 6.024224 4.957167 3.690836 5.553916 17 S 4.826781 6.030465 4.999995 4.210990 5.721361 18 O 4.740471 5.435119 3.945695 4.743862 5.736473 19 O 6.044181 7.393895 6.293994 5.060322 6.906866 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083522 1.809987 0.000000 14 C 2.895101 2.694426 3.962271 0.000000 15 H 3.974365 3.727383 5.035721 1.082593 0.000000 16 H 2.738374 2.146038 3.768180 1.084919 1.792599 17 S 3.096628 2.950890 3.794539 2.342855 2.803379 18 O 2.085546 2.224095 2.499269 2.909839 3.732710 19 O 4.078326 3.576484 4.776517 2.936089 3.090806 16 17 18 19 16 H 0.000000 17 S 2.513720 0.000000 18 O 2.929119 1.454377 0.000000 19 O 2.752240 1.429383 2.587786 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024400 0.293707 -0.558880 2 6 0 -2.136956 1.205856 -0.099699 3 6 0 -0.881308 0.807300 0.528593 4 6 0 -0.585128 -0.618129 0.631893 5 6 0 -1.574004 -1.551547 0.094254 6 6 0 -2.732129 -1.121099 -0.457011 7 1 0 -3.967880 0.587631 -1.013291 8 1 0 -2.334486 2.275909 -0.174073 9 1 0 -1.346465 -2.613612 0.177133 10 1 0 -3.476557 -1.819928 -0.839074 11 6 0 0.061638 1.749546 0.848084 12 1 0 0.901936 1.564278 1.507209 13 1 0 -0.044509 2.792220 0.573156 14 6 0 0.630670 -1.080449 1.069302 15 1 0 0.872234 -2.135674 1.056819 16 1 0 1.255617 -0.536109 1.769434 17 16 0 1.999629 -0.179627 -0.605046 18 8 0 1.422877 1.155457 -0.616016 19 8 0 3.276592 -0.574432 -0.098458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410114 0.6868605 0.5899099 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 337.3605227473 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= 0.999995 0.000529 0.003098 -0.000139 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.354966153571E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866786 -0.000825763 -0.000378270 2 6 0.000962251 0.000690858 0.000686298 3 6 0.000482114 0.000035408 -0.000760521 4 6 -0.000560822 0.000016812 -0.000766356 5 6 0.001221532 -0.000373300 0.000887920 6 6 -0.001232829 0.000635777 -0.000372872 7 1 -0.000049560 0.000002535 -0.000024285 8 1 0.000050349 0.000064189 -0.000032454 9 1 0.000055882 -0.000041367 -0.000060173 10 1 -0.000022311 -0.000003540 -0.000066332 11 6 0.000171690 -0.001138290 -0.000154066 12 1 0.000021145 0.000114338 -0.000187658 13 1 -0.000331115 -0.000031683 -0.000025013 14 6 0.000366324 0.000828590 0.000306648 15 1 0.000300994 -0.000119321 0.000126514 16 1 -0.000176480 0.000185708 0.000211078 17 16 -0.000435542 -0.000279458 -0.000546067 18 8 -0.000007885 0.000660862 0.001327084 19 8 0.000051048 -0.000422355 -0.000171475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327084 RMS 0.000518109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405497 RMS 0.000287618 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05663 0.00089 0.00593 0.00852 0.01140 Eigenvalues --- 0.01437 0.01678 0.01848 0.02117 0.02220 Eigenvalues --- 0.02420 0.02494 0.02765 0.03025 0.03177 Eigenvalues --- 0.03897 0.04216 0.04572 0.05639 0.06174 Eigenvalues --- 0.06568 0.07274 0.07394 0.08424 0.10146 Eigenvalues --- 0.10269 0.10928 0.11360 0.11646 0.13224 Eigenvalues --- 0.14970 0.15326 0.16438 0.26141 0.26244 Eigenvalues --- 0.26360 0.26985 0.27430 0.28063 0.28600 Eigenvalues --- 0.29040 0.30032 0.33708 0.40705 0.47731 Eigenvalues --- 0.48916 0.51972 0.52883 0.62013 0.67288 Eigenvalues --- 0.72207 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D31 D20 1 -0.76756 -0.42977 0.15880 0.15867 -0.15087 D17 R19 A34 A30 R7 1 -0.13241 0.13000 0.10839 0.09936 0.09904 RFO step: Lambda0=1.622947895D-05 Lambda=-7.89344148D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07384391 RMS(Int)= 0.00604216 Iteration 2 RMS(Cart)= 0.00731984 RMS(Int)= 0.00152544 Iteration 3 RMS(Cart)= 0.00005095 RMS(Int)= 0.00152497 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00152497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55667 0.00121 0.00000 0.00738 0.00755 2.56422 R2 2.73683 -0.00015 0.00000 -0.00081 -0.00046 2.73637 R3 2.05541 0.00005 0.00000 0.00008 0.00008 2.05549 R4 2.75813 -0.00013 0.00000 -0.00312 -0.00329 2.75484 R5 2.06107 0.00006 0.00000 -0.00009 -0.00009 2.06098 R6 2.75812 -0.00064 0.00000 -0.00263 -0.00217 2.75595 R7 2.59041 -0.00071 0.00000 -0.00517 -0.00499 2.58542 R8 2.76327 -0.00020 0.00000 -0.00599 -0.00616 2.75711 R9 2.59329 0.00023 0.00000 -0.00477 -0.00415 2.58914 R10 2.55667 0.00141 0.00000 0.00870 0.00888 2.56556 R11 2.05852 0.00005 0.00000 -0.00038 -0.00038 2.05814 R12 2.06015 0.00004 0.00000 -0.00007 -0.00007 2.06009 R13 2.04830 -0.00011 0.00000 -0.00070 -0.00070 2.04760 R14 2.04756 -0.00001 0.00000 0.00164 0.00164 2.04920 R15 3.94111 -0.00079 0.00000 -0.02055 -0.02024 3.92087 R16 2.04580 0.00015 0.00000 0.00086 0.00086 2.04667 R17 2.05020 0.00009 0.00000 -0.00039 -0.00039 2.04981 R18 4.42735 -0.00014 0.00000 0.04296 0.04211 4.46947 R19 2.74837 0.00029 0.00000 -0.00039 -0.00103 2.74734 R20 2.70114 0.00015 0.00000 -0.00585 -0.00585 2.69530 A1 2.09714 -0.00020 0.00000 0.00123 0.00135 2.09850 A2 2.12773 0.00012 0.00000 -0.00154 -0.00160 2.12613 A3 2.05831 0.00008 0.00000 0.00031 0.00025 2.05856 A4 2.12505 -0.00005 0.00000 -0.00443 -0.00482 2.12023 A5 2.11708 0.00007 0.00000 0.00177 0.00197 2.11905 A6 2.04100 -0.00002 0.00000 0.00266 0.00285 2.04386 A7 2.06206 0.00029 0.00000 0.00217 0.00230 2.06436 A8 2.09951 -0.00004 0.00000 0.01168 0.01323 2.11274 A9 2.11207 -0.00022 0.00000 -0.00857 -0.01105 2.10102 A10 2.04898 0.00018 0.00000 0.00567 0.00570 2.05468 A11 2.13101 -0.00037 0.00000 -0.02583 -0.02780 2.10321 A12 2.09587 0.00021 0.00000 0.02224 0.02398 2.11985 A13 2.12423 -0.00004 0.00000 -0.00540 -0.00580 2.11843 A14 2.04107 0.00000 0.00000 0.00303 0.00321 2.04428 A15 2.11765 0.00005 0.00000 0.00259 0.00276 2.12041 A16 2.10856 -0.00018 0.00000 0.00100 0.00113 2.10969 A17 2.05302 0.00007 0.00000 0.00071 0.00064 2.05367 A18 2.12160 0.00011 0.00000 -0.00171 -0.00177 2.11983 A19 2.16219 0.00023 0.00000 0.00772 0.00646 2.16865 A20 2.13523 -0.00035 0.00000 -0.01104 -0.00964 2.12559 A21 1.66047 0.00028 0.00000 0.01874 0.01609 1.67656 A22 1.97656 0.00010 0.00000 0.00348 0.00344 1.98000 A23 1.44265 -0.00012 0.00000 -0.02475 -0.02417 1.41848 A24 1.73142 -0.00007 0.00000 0.00464 0.00621 1.73763 A25 2.12044 -0.00013 0.00000 0.01044 0.01128 2.13173 A26 2.14957 0.00012 0.00000 -0.00076 -0.00135 2.14822 A27 1.73184 0.00014 0.00000 -0.02790 -0.03138 1.70046 A28 1.94761 -0.00002 0.00000 -0.00097 -0.00118 1.94643 A29 1.80921 -0.00022 0.00000 -0.00210 0.00052 1.80972 A30 1.50244 0.00018 0.00000 0.00898 0.00918 1.51162 A31 1.69777 -0.00054 0.00000 -0.02949 -0.03733 1.66044 A32 1.73404 -0.00004 0.00000 0.00258 0.00640 1.74045 A33 2.22749 0.00009 0.00000 0.03734 0.03898 2.26647 A34 2.11185 0.00008 0.00000 0.03420 0.02573 2.13757 D1 -0.01970 0.00006 0.00000 0.00501 0.00488 -0.01482 D2 3.13311 0.00005 0.00000 0.00484 0.00456 3.13766 D3 3.12443 0.00004 0.00000 0.00138 0.00141 3.12584 D4 -0.00596 0.00002 0.00000 0.00120 0.00110 -0.00486 D5 -0.00103 0.00000 0.00000 -0.00796 -0.00784 -0.00887 D6 3.14047 0.00000 0.00000 -0.00695 -0.00681 3.13366 D7 3.13813 0.00002 0.00000 -0.00447 -0.00451 3.13362 D8 -0.00356 0.00003 0.00000 -0.00346 -0.00348 -0.00703 D9 0.01945 -0.00005 0.00000 0.01401 0.01392 0.03337 D10 3.01448 0.00018 0.00000 0.05347 0.05289 3.06737 D11 -3.13289 -0.00003 0.00000 0.01418 0.01422 -3.11867 D12 -0.13786 0.00020 0.00000 0.05364 0.05319 -0.08466 D13 0.00053 -0.00002 0.00000 -0.02913 -0.02897 -0.02844 D14 3.01233 0.00017 0.00000 -0.00903 -0.00950 3.00283 D15 -2.99340 -0.00026 0.00000 -0.07067 -0.06979 -3.06320 D16 0.01840 -0.00007 0.00000 -0.05057 -0.05032 -0.03192 D17 2.88956 -0.00007 0.00000 0.00541 0.00597 2.89553 D18 -0.09677 0.00000 0.00000 0.00377 0.00353 -0.09324 D19 -1.91714 -0.00002 0.00000 -0.01172 -0.01226 -1.92940 D20 -0.40284 0.00021 0.00000 0.04699 0.04694 -0.35590 D21 2.89401 0.00028 0.00000 0.04535 0.04450 2.93851 D22 1.07364 0.00026 0.00000 0.02987 0.02872 1.10236 D23 -0.02072 0.00008 0.00000 0.02728 0.02698 0.00626 D24 -3.13939 0.00001 0.00000 0.01617 0.01600 -3.12339 D25 -3.03526 -0.00006 0.00000 0.01133 0.01136 -3.02391 D26 0.12925 -0.00014 0.00000 0.00021 0.00038 0.12963 D27 -3.04259 -0.00012 0.00000 -0.01524 -0.01389 -3.05647 D28 0.51240 -0.00001 0.00000 -0.04136 -0.04119 0.47120 D29 -1.08189 -0.00035 0.00000 -0.03373 -0.03147 -1.11336 D30 -0.03419 0.00007 0.00000 0.00406 0.00481 -0.02938 D31 -2.76239 0.00018 0.00000 -0.02206 -0.02250 -2.78489 D32 1.92651 -0.00016 0.00000 -0.01443 -0.01278 1.91373 D33 0.02156 -0.00007 0.00000 -0.00885 -0.00869 0.01286 D34 -3.11993 -0.00007 0.00000 -0.00990 -0.00977 -3.12970 D35 3.13923 0.00000 0.00000 0.00275 0.00276 -3.14119 D36 -0.00226 0.00000 0.00000 0.00170 0.00169 -0.00057 D37 -1.07975 -0.00008 0.00000 0.16426 0.16665 -0.91310 D38 1.07678 0.00013 0.00000 0.16971 0.17093 1.24771 D39 3.03986 0.00022 0.00000 0.16989 0.17099 -3.07233 D40 0.79836 0.00055 0.00000 0.18490 0.18389 0.98225 D41 3.06989 0.00046 0.00000 0.21569 0.21502 -2.99828 D42 2.99295 0.00038 0.00000 0.18394 0.18365 -3.10658 D43 -1.01871 0.00030 0.00000 0.21472 0.21478 -0.80393 D44 -1.34804 0.00040 0.00000 0.18500 0.18462 -1.16342 D45 0.92349 0.00031 0.00000 0.21578 0.21575 1.13923 D46 0.16455 -0.00042 0.00000 -0.20744 -0.20713 -0.04258 D47 -1.71647 0.00005 0.00000 -0.19999 -0.19728 -1.91376 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.458065 0.001800 NO RMS Displacement 0.077253 0.001200 NO Predicted change in Energy=-5.668947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088131 0.466619 -0.384966 2 6 0 -2.110904 1.297990 0.056735 3 6 0 -0.840560 0.783434 0.553352 4 6 0 -0.621254 -0.658128 0.526942 5 6 0 -1.706496 -1.500922 0.036397 6 6 0 -2.879661 -0.966313 -0.389101 7 1 0 -4.043421 0.843798 -0.743141 8 1 0 -2.245961 2.380188 0.064868 9 1 0 -1.538819 -2.577058 0.037229 10 1 0 -3.695434 -1.595480 -0.745604 11 6 0 0.170750 1.630624 0.915764 12 1 0 1.041006 1.331911 1.488034 13 1 0 0.098426 2.702508 0.768321 14 6 0 0.609231 -1.180055 0.828126 15 1 0 0.822950 -2.238316 0.742081 16 1 0 1.320790 -0.681920 1.477851 17 16 0 1.798657 -0.220240 -0.976842 18 8 0 1.433519 1.150632 -0.659025 19 8 0 3.047900 -0.891825 -0.826294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356927 0.000000 3 C 2.456093 1.457796 0.000000 4 C 2.860440 2.503308 1.458387 0.000000 5 C 2.440836 2.828050 2.497072 1.459002 0.000000 6 C 1.448023 2.432452 2.847413 2.456525 1.357634 7 H 1.087719 2.140261 3.455844 3.947166 3.400972 8 H 2.138538 1.090623 2.182520 3.476284 3.918526 9 H 3.441305 3.917098 3.470857 2.182667 1.089121 10 H 2.179708 3.395092 3.936600 3.456672 2.139238 11 C 3.696906 2.460594 1.368146 2.452925 3.755519 12 H 4.615911 3.461835 2.171347 2.765332 4.204873 13 H 4.059978 2.712962 2.147267 3.445298 4.632740 14 C 4.225354 3.759638 2.456151 1.370114 2.468275 15 H 4.887071 4.645714 3.454541 2.151512 2.727606 16 H 4.922176 4.209054 2.770089 2.162482 3.451524 17 S 4.970190 4.319487 3.211591 2.882548 3.866898 18 O 4.581299 3.618972 2.603099 2.983324 4.168218 19 O 6.300081 5.673472 4.453092 3.917723 4.870269 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.436092 2.498846 0.000000 9 H 2.138717 4.310946 5.007504 0.000000 10 H 1.090152 2.463976 4.308569 2.495457 0.000000 11 C 4.213284 4.596771 2.669525 4.625910 5.302384 12 H 4.917021 5.573849 3.732083 4.903098 5.999385 13 H 4.865067 4.784790 2.468783 5.575741 5.929422 14 C 3.701309 5.311500 4.627095 2.681652 4.602102 15 H 4.075155 5.948687 5.586360 2.487874 4.800233 16 H 4.605451 6.002948 4.908639 3.720794 5.562450 17 S 4.773753 5.942783 4.919992 4.209712 5.668314 18 O 4.812258 5.486173 3.946442 4.818219 5.818486 19 O 5.944128 7.301105 6.286907 4.962225 6.780427 11 12 13 14 15 11 C 0.000000 12 H 1.083544 0.000000 13 H 1.084392 1.812452 0.000000 14 C 2.846025 2.632846 3.916477 0.000000 15 H 3.927369 3.653836 4.993733 1.083050 0.000000 16 H 2.643179 2.033199 3.667692 1.084711 1.792086 17 S 3.107690 3.009787 3.805106 2.365140 2.824772 18 O 2.074835 2.190158 2.495618 2.884990 3.717642 19 O 4.204225 3.785332 4.915427 2.960961 3.036979 16 17 18 19 16 H 0.000000 17 S 2.543034 0.000000 18 O 2.817302 1.453830 0.000000 19 O 2.887222 1.426289 2.608799 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988103 0.249823 -0.636325 2 6 0 -2.116132 1.191104 -0.194841 3 6 0 -0.885287 0.824734 0.495060 4 6 0 -0.584902 -0.592015 0.666767 5 6 0 -1.557707 -1.557583 0.166751 6 6 0 -2.701520 -1.156584 -0.444855 7 1 0 -3.914918 0.517391 -1.138872 8 1 0 -2.310949 2.255375 -0.332073 9 1 0 -1.331915 -2.612588 0.315635 10 1 0 -3.434433 -1.876687 -0.809167 11 6 0 0.028787 1.775019 0.860093 12 1 0 0.842140 1.603728 1.555207 13 1 0 -0.085232 2.815685 0.577393 14 6 0 0.629447 -0.990644 1.160391 15 1 0 0.909967 -2.034651 1.226386 16 1 0 1.232319 -0.374228 1.818551 17 16 0 1.964836 -0.162913 -0.607513 18 8 0 1.490004 1.206894 -0.498957 19 8 0 3.223515 -0.725713 -0.242431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9761857 0.6961018 0.5969264 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 337.3990137213 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= 0.999941 0.010806 0.001295 0.000397 Ang= 1.25 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) = -0.338716660895E-02 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002141589 0.001782618 0.001073820 2 6 -0.002151636 -0.001847070 -0.001346602 3 6 -0.002187057 0.000501354 0.001540052 4 6 0.001029532 -0.000475649 0.001119189 5 6 -0.003102957 0.001076361 -0.002206982 6 6 0.003210758 -0.001442904 0.001128340 7 1 0.000147313 -0.000025254 0.000061567 8 1 -0.000074589 -0.000239535 -0.000075863 9 1 -0.000171436 0.000162001 0.000081790 10 1 0.000088708 0.000041938 0.000169520 11 6 -0.000649157 0.003829539 0.000379648 12 1 0.000068711 0.000025464 0.000625115 13 1 0.000695829 -0.000059198 -0.000228136 14 6 -0.000325057 -0.003984562 -0.000627562 15 1 -0.000362388 0.000210279 -0.000073564 16 1 0.000323096 0.000096485 -0.000414199 17 16 0.000288439 0.001327818 0.001101959 18 8 0.001244012 -0.001419461 -0.002490303 19 8 -0.000213707 0.000439774 0.000182213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984562 RMS 0.001352971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003806017 RMS 0.000845958 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05636 0.00289 0.00581 0.00841 0.01139 Eigenvalues --- 0.01451 0.01678 0.01893 0.02169 0.02307 Eigenvalues --- 0.02422 0.02497 0.02764 0.03035 0.03174 Eigenvalues --- 0.03897 0.04215 0.04622 0.05531 0.06124 Eigenvalues --- 0.06517 0.07225 0.07334 0.08379 0.10147 Eigenvalues --- 0.10406 0.10928 0.11364 0.11643 0.13310 Eigenvalues --- 0.14985 0.15348 0.16609 0.26141 0.26247 Eigenvalues --- 0.26370 0.26981 0.27438 0.28063 0.28608 Eigenvalues --- 0.29039 0.30062 0.33692 0.40564 0.47680 Eigenvalues --- 0.48881 0.52004 0.52913 0.62048 0.67237 Eigenvalues --- 0.72232 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D31 D28 1 -0.76179 -0.43323 -0.16089 0.15848 0.15813 D17 R19 A34 R7 A30 1 -0.13909 0.12771 0.10610 0.10469 0.10040 RFO step: Lambda0=8.390989585D-05 Lambda=-7.37080977D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03671007 RMS(Int)= 0.00097833 Iteration 2 RMS(Cart)= 0.00120685 RMS(Int)= 0.00030666 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00030666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56422 -0.00304 0.00000 -0.00445 -0.00442 2.55980 R2 2.73637 0.00006 0.00000 -0.00108 -0.00101 2.73535 R3 2.05549 -0.00016 0.00000 -0.00009 -0.00009 2.05540 R4 2.75484 -0.00007 0.00000 0.00115 0.00111 2.75595 R5 2.06098 -0.00023 0.00000 0.00001 0.00001 2.06099 R6 2.75595 0.00295 0.00000 0.00339 0.00340 2.75935 R7 2.58542 0.00259 0.00000 0.00534 0.00525 2.59068 R8 2.75711 0.00030 0.00000 0.00314 0.00311 2.76022 R9 2.58914 0.00035 0.00000 0.00361 0.00377 2.59291 R10 2.56556 -0.00381 0.00000 -0.00578 -0.00574 2.55981 R11 2.05814 -0.00019 0.00000 0.00026 0.00026 2.05840 R12 2.06009 -0.00015 0.00000 -0.00001 -0.00001 2.06008 R13 2.04760 0.00038 0.00000 0.00086 0.00086 2.04846 R14 2.04920 -0.00007 0.00000 -0.00122 -0.00122 2.04798 R15 3.92087 0.00204 0.00000 0.00427 0.00445 3.92532 R16 2.04667 -0.00027 0.00000 -0.00093 -0.00093 2.04574 R17 2.04981 0.00001 0.00000 0.00139 0.00139 2.05119 R18 4.46947 0.00048 0.00000 -0.02978 -0.03001 4.43946 R19 2.74734 -0.00059 0.00000 -0.00009 -0.00013 2.74721 R20 2.69530 -0.00038 0.00000 0.00263 0.00263 2.69792 A1 2.09850 0.00062 0.00000 -0.00090 -0.00089 2.09760 A2 2.12613 -0.00034 0.00000 0.00075 0.00074 2.12687 A3 2.05856 -0.00027 0.00000 0.00016 0.00015 2.05871 A4 2.12023 0.00021 0.00000 0.00415 0.00406 2.12429 A5 2.11905 -0.00023 0.00000 -0.00239 -0.00235 2.11670 A6 2.04386 0.00002 0.00000 -0.00177 -0.00172 2.04214 A7 2.06436 -0.00095 0.00000 -0.00283 -0.00275 2.06161 A8 2.11274 0.00001 0.00000 -0.01127 -0.01091 2.10183 A9 2.10102 0.00088 0.00000 0.01183 0.01112 2.11214 A10 2.05468 -0.00064 0.00000 -0.00364 -0.00364 2.05104 A11 2.10321 0.00137 0.00000 0.01967 0.01926 2.12246 A12 2.11985 -0.00078 0.00000 -0.01714 -0.01680 2.10305 A13 2.11843 0.00020 0.00000 0.00442 0.00435 2.12277 A14 2.04428 0.00000 0.00000 -0.00204 -0.00202 2.04227 A15 2.12041 -0.00021 0.00000 -0.00245 -0.00242 2.11799 A16 2.10969 0.00056 0.00000 -0.00107 -0.00104 2.10865 A17 2.05367 -0.00024 0.00000 -0.00001 -0.00002 2.05364 A18 2.11983 -0.00033 0.00000 0.00108 0.00107 2.12090 A19 2.16865 -0.00058 0.00000 -0.00313 -0.00346 2.16519 A20 2.12559 0.00092 0.00000 0.00454 0.00488 2.13047 A21 1.67656 -0.00103 0.00000 -0.00053 -0.00096 1.67560 A22 1.98000 -0.00030 0.00000 -0.00191 -0.00191 1.97809 A23 1.41848 0.00027 0.00000 0.01005 0.01017 1.42865 A24 1.73763 0.00041 0.00000 -0.00679 -0.00656 1.73107 A25 2.13173 0.00065 0.00000 -0.00295 -0.00293 2.12880 A26 2.14822 -0.00058 0.00000 -0.00477 -0.00477 2.14345 A27 1.70046 -0.00087 0.00000 0.01761 0.01676 1.71721 A28 1.94643 0.00008 0.00000 0.00226 0.00219 1.94862 A29 1.80972 0.00092 0.00000 0.00311 0.00374 1.81347 A30 1.51162 -0.00050 0.00000 -0.00745 -0.00736 1.50426 A31 1.66044 0.00200 0.00000 0.02709 0.02571 1.68615 A32 1.74045 -0.00060 0.00000 -0.00800 -0.00707 1.73337 A33 2.26647 0.00013 0.00000 -0.01545 -0.01526 2.25120 A34 2.13757 0.00020 0.00000 -0.00568 -0.00703 2.13054 D1 -0.01482 -0.00024 0.00000 -0.00319 -0.00319 -0.01801 D2 3.13766 -0.00022 0.00000 -0.00258 -0.00262 3.13505 D3 3.12584 -0.00011 0.00000 -0.00089 -0.00086 3.12498 D4 -0.00486 -0.00009 0.00000 -0.00028 -0.00029 -0.00515 D5 -0.00887 0.00000 0.00000 0.00251 0.00254 -0.00633 D6 3.13366 0.00004 0.00000 0.00192 0.00194 3.13560 D7 3.13362 -0.00012 0.00000 0.00029 0.00030 3.13392 D8 -0.00703 -0.00008 0.00000 -0.00030 -0.00030 -0.00734 D9 0.03337 0.00020 0.00000 -0.00330 -0.00336 0.03001 D10 3.06737 -0.00042 0.00000 -0.02655 -0.02661 3.04076 D11 -3.11867 0.00017 0.00000 -0.00389 -0.00392 -3.12258 D12 -0.08466 -0.00044 0.00000 -0.02714 -0.02716 -0.11182 D13 -0.02844 0.00004 0.00000 0.01018 0.01023 -0.01822 D14 3.00283 -0.00046 0.00000 -0.00225 -0.00241 3.00041 D15 -3.06320 0.00070 0.00000 0.03473 0.03503 -3.02817 D16 -0.03192 0.00020 0.00000 0.02231 0.02239 -0.00953 D17 2.89553 0.00008 0.00000 -0.01167 -0.01154 2.88399 D18 -0.09324 -0.00025 0.00000 -0.00726 -0.00725 -0.10049 D19 -1.92940 -0.00031 0.00000 0.00004 -0.00001 -1.92941 D20 -0.35590 -0.00067 0.00000 -0.03634 -0.03637 -0.39227 D21 2.93851 -0.00099 0.00000 -0.03193 -0.03207 2.90644 D22 1.10236 -0.00105 0.00000 -0.02463 -0.02483 1.07752 D23 0.00626 -0.00023 0.00000 -0.01103 -0.01109 -0.00484 D24 -3.12339 -0.00005 0.00000 -0.00451 -0.00454 -3.12793 D25 -3.02391 0.00013 0.00000 -0.00095 -0.00100 -3.02490 D26 0.12963 0.00031 0.00000 0.00557 0.00556 0.13519 D27 -3.05647 0.00047 0.00000 0.00733 0.00769 -3.04878 D28 0.47120 -0.00001 0.00000 0.02473 0.02477 0.49597 D29 -1.11336 0.00124 0.00000 0.02283 0.02342 -1.08994 D30 -0.02938 -0.00003 0.00000 -0.00458 -0.00439 -0.03377 D31 -2.78489 -0.00051 0.00000 0.01281 0.01269 -2.77220 D32 1.91373 0.00074 0.00000 0.01092 0.01134 1.92507 D33 0.01286 0.00022 0.00000 0.00480 0.00481 0.01768 D34 -3.12970 0.00018 0.00000 0.00542 0.00544 -3.12426 D35 -3.14119 0.00003 0.00000 -0.00199 -0.00202 3.13997 D36 -0.00057 -0.00001 0.00000 -0.00138 -0.00139 -0.00197 D37 -0.91310 0.00080 0.00000 -0.05491 -0.05431 -0.96741 D38 1.24771 0.00034 0.00000 -0.05776 -0.05743 1.19029 D39 -3.07233 0.00002 0.00000 -0.05786 -0.05757 -3.12990 D40 0.98225 -0.00145 0.00000 -0.08477 -0.08482 0.89744 D41 -2.99828 -0.00086 0.00000 -0.09478 -0.09481 -3.09309 D42 -3.10658 -0.00078 0.00000 -0.07999 -0.07993 3.09667 D43 -0.80393 -0.00019 0.00000 -0.09000 -0.08992 -0.89385 D44 -1.16342 -0.00079 0.00000 -0.07934 -0.07932 -1.24275 D45 1.13923 -0.00020 0.00000 -0.08935 -0.08932 1.04992 D46 -0.04258 0.00055 0.00000 0.08177 0.08218 0.03959 D47 -1.91376 -0.00049 0.00000 0.07359 0.07430 -1.83946 Item Value Threshold Converged? Maximum Force 0.003806 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.212086 0.001800 NO RMS Displacement 0.036434 0.001200 NO Predicted change in Energy=-3.543843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095563 0.469175 -0.364610 2 6 0 -2.117244 1.296421 0.075236 3 6 0 -0.840469 0.784326 0.559480 4 6 0 -0.620014 -0.658710 0.524984 5 6 0 -1.708325 -1.495892 0.026789 6 6 0 -2.883625 -0.962574 -0.384511 7 1 0 -4.054288 0.847570 -0.712013 8 1 0 -2.255508 2.378114 0.092215 9 1 0 -1.539987 -2.572017 0.016903 10 1 0 -3.700518 -1.590260 -0.741048 11 6 0 0.173916 1.646274 0.887362 12 1 0 1.049741 1.363248 1.459971 13 1 0 0.100274 2.713668 0.714884 14 6 0 0.606369 -1.205769 0.806752 15 1 0 0.799065 -2.265803 0.701281 16 1 0 1.322906 -0.732652 1.470776 17 16 0 1.827240 -0.232659 -0.948684 18 8 0 1.412480 1.138487 -0.700979 19 8 0 3.096137 -0.843498 -0.714063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354588 0.000000 3 C 2.457379 1.458385 0.000000 4 C 2.862140 2.503299 1.460185 0.000000 5 C 2.437029 2.822511 2.497263 1.460648 0.000000 6 C 1.447487 2.429354 2.849081 2.458343 1.354594 7 H 1.087669 2.138544 3.456780 3.948832 3.397232 8 H 2.135048 1.090627 2.181934 3.476267 3.913006 9 H 3.437181 3.911705 3.471131 2.182943 1.089257 10 H 2.179208 3.392050 3.938262 3.458342 2.137127 11 C 3.693574 2.455882 1.370926 2.464669 3.762529 12 H 4.616493 3.457131 2.172310 2.783989 4.223224 13 H 4.051720 2.708344 2.152095 3.453666 4.633023 14 C 4.228691 3.770164 2.472844 1.372109 2.459740 15 H 4.876921 4.646098 3.465756 2.151189 2.708266 16 H 4.933143 4.230756 2.794973 2.162158 3.443253 17 S 5.006766 4.352637 3.228852 2.888298 3.879114 18 O 4.569854 3.617513 2.605756 2.977235 4.148375 19 O 6.338957 5.690481 4.446188 3.921627 4.904827 6 7 8 9 10 6 C 0.000000 7 H 2.180442 0.000000 8 H 3.432491 2.494987 0.000000 9 H 2.134666 4.306576 5.002144 0.000000 10 H 1.090148 2.463536 4.304692 2.491230 0.000000 11 C 4.215721 4.590603 2.658938 4.635638 5.304537 12 H 4.927771 5.570867 3.718251 4.927012 6.011044 13 H 4.860769 4.772708 2.459680 5.578181 5.923644 14 C 3.695715 5.314562 4.641673 2.664084 4.592689 15 H 4.054572 5.936794 5.591722 2.456279 4.773145 16 H 4.603244 6.014639 4.937849 3.700428 5.555397 17 S 4.800345 5.984587 4.956656 4.212265 5.695814 18 O 4.792820 5.474514 3.952210 4.795858 5.795723 19 O 5.990019 7.347672 6.298331 5.001574 6.837609 11 12 13 14 15 11 C 0.000000 12 H 1.084000 0.000000 13 H 1.083744 1.811154 0.000000 14 C 2.885769 2.687586 3.953044 0.000000 15 H 3.966080 3.715974 5.028283 1.082557 0.000000 16 H 2.705521 2.113654 3.734077 1.085445 1.793623 17 S 3.104020 2.992164 3.798778 2.349261 2.813042 18 O 2.077190 2.202681 2.491535 2.901483 3.732533 19 O 4.159676 3.712665 4.865235 2.939909 3.050031 16 17 18 19 16 H 0.000000 17 S 2.521533 0.000000 18 O 2.868049 1.453763 0.000000 19 O 2.816053 1.427680 2.600603 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007043 0.268038 -0.599743 2 6 0 -2.128404 1.195759 -0.150039 3 6 0 -0.885380 0.816950 0.511991 4 6 0 -0.584265 -0.605268 0.648986 5 6 0 -1.565250 -1.555648 0.131360 6 6 0 -2.716571 -1.142112 -0.450339 7 1 0 -3.941841 0.547959 -1.080184 8 1 0 -2.326371 2.262743 -0.258763 9 1 0 -1.338499 -2.614461 0.249595 10 1 0 -3.454823 -1.853087 -0.821718 11 6 0 0.039255 1.770653 0.851016 12 1 0 0.862262 1.601844 1.536011 13 1 0 -0.073337 2.809311 0.562894 14 6 0 0.632493 -1.041659 1.109143 15 1 0 0.892865 -2.092153 1.133627 16 1 0 1.246352 -0.460986 1.790456 17 16 0 1.980906 -0.165615 -0.603561 18 8 0 1.467810 1.193197 -0.541998 19 8 0 3.248427 -0.667148 -0.179150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0040909 0.6918872 0.5922800 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 337.2854206172 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= 0.999983 -0.005836 -0.000465 -0.000318 Ang= -0.67 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) = -0.371761665099E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242280 0.000512007 0.000146401 2 6 -0.000447678 -0.000178867 -0.000239836 3 6 0.000466876 -0.000212349 0.000221431 4 6 0.000403188 0.000366115 0.000143307 5 6 -0.000398369 -0.000004475 -0.000294921 6 6 0.000320199 -0.000371408 0.000114221 7 1 -0.000006730 0.000007153 0.000026362 8 1 -0.000001169 0.000017970 -0.000023045 9 1 0.000023533 -0.000009405 -0.000007923 10 1 -0.000008864 -0.000011770 0.000015810 11 6 -0.000272698 -0.000536610 0.000095656 12 1 -0.000092670 -0.000066290 0.000018769 13 1 0.000066861 0.000002696 -0.000067227 14 6 -0.000356609 0.000625769 0.000269544 15 1 -0.000105394 0.000095503 -0.000086240 16 1 0.000060214 -0.000174661 -0.000116025 17 16 0.000164899 -0.000088451 0.000024773 18 8 -0.000040827 -0.000136847 -0.000230509 19 8 -0.000017040 0.000163920 -0.000010548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625769 RMS 0.000227896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612915 RMS 0.000136654 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05486 0.00224 0.00661 0.00860 0.01137 Eigenvalues --- 0.01420 0.01683 0.01905 0.02133 0.02319 Eigenvalues --- 0.02442 0.02455 0.02765 0.02901 0.03078 Eigenvalues --- 0.03900 0.04242 0.04715 0.05481 0.06099 Eigenvalues --- 0.06518 0.07204 0.07365 0.08251 0.10183 Eigenvalues --- 0.10487 0.10928 0.11367 0.11647 0.13261 Eigenvalues --- 0.14977 0.15340 0.16502 0.26141 0.26251 Eigenvalues --- 0.26364 0.26982 0.27439 0.28063 0.28639 Eigenvalues --- 0.29039 0.30202 0.33794 0.40668 0.47702 Eigenvalues --- 0.48890 0.51994 0.52908 0.62155 0.67290 Eigenvalues --- 0.72285 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D31 D28 1 -0.75818 -0.43562 -0.16550 0.15651 0.15540 D17 R19 A34 A30 R7 1 -0.14406 0.12895 0.10644 0.10296 0.10215 RFO step: Lambda0=1.489763019D-06 Lambda=-3.71160975D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01104560 RMS(Int)= 0.00014711 Iteration 2 RMS(Cart)= 0.00017032 RMS(Int)= 0.00003814 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55980 -0.00040 0.00000 -0.00214 -0.00214 2.55767 R2 2.73535 0.00028 0.00000 0.00202 0.00203 2.73738 R3 2.05540 0.00000 0.00000 0.00003 0.00003 2.05542 R4 2.75595 0.00021 0.00000 0.00108 0.00108 2.75702 R5 2.06099 0.00002 0.00000 0.00000 0.00000 2.06098 R6 2.75935 -0.00061 0.00000 -0.00313 -0.00313 2.75622 R7 2.59068 -0.00053 0.00000 -0.00107 -0.00106 2.58961 R8 2.76022 0.00021 0.00000 0.00183 0.00183 2.76205 R9 2.59291 -0.00044 0.00000 -0.00131 -0.00131 2.59160 R10 2.55981 -0.00031 0.00000 -0.00196 -0.00196 2.55785 R11 2.05840 0.00001 0.00000 0.00001 0.00001 2.05840 R12 2.06008 0.00001 0.00000 0.00006 0.00006 2.06015 R13 2.04846 -0.00005 0.00000 -0.00032 -0.00032 2.04814 R14 2.04798 0.00001 0.00000 0.00015 0.00015 2.04813 R15 3.92532 0.00010 0.00000 -0.00178 -0.00180 3.92352 R16 2.04574 -0.00010 0.00000 0.00011 0.00011 2.04585 R17 2.05119 -0.00011 0.00000 -0.00127 -0.00127 2.04992 R18 4.43946 0.00002 0.00000 0.00123 0.00125 4.44071 R19 2.74721 -0.00023 0.00000 0.00084 0.00083 2.74804 R20 2.69792 -0.00009 0.00000 0.00029 0.00029 2.69821 A1 2.09760 -0.00002 0.00000 0.00011 0.00011 2.09772 A2 2.12687 0.00000 0.00000 0.00063 0.00062 2.12750 A3 2.05871 0.00002 0.00000 -0.00074 -0.00074 2.05797 A4 2.12429 -0.00003 0.00000 -0.00092 -0.00093 2.12337 A5 2.11670 0.00001 0.00000 0.00132 0.00132 2.11802 A6 2.04214 0.00002 0.00000 -0.00039 -0.00039 2.04175 A7 2.06161 0.00007 0.00000 0.00127 0.00126 2.06287 A8 2.10183 0.00010 0.00000 0.00237 0.00240 2.10424 A9 2.11214 -0.00017 0.00000 -0.00410 -0.00413 2.10801 A10 2.05104 0.00004 0.00000 -0.00008 -0.00008 2.05095 A11 2.12246 -0.00006 0.00000 -0.00041 -0.00045 2.12201 A12 2.10305 0.00002 0.00000 0.00045 0.00049 2.10354 A13 2.12277 -0.00004 0.00000 -0.00069 -0.00071 2.12207 A14 2.04227 0.00000 0.00000 -0.00048 -0.00047 2.04179 A15 2.11799 0.00004 0.00000 0.00114 0.00114 2.11914 A16 2.10865 -0.00002 0.00000 0.00036 0.00036 2.10901 A17 2.05364 0.00002 0.00000 -0.00081 -0.00081 2.05283 A18 2.12090 0.00000 0.00000 0.00046 0.00046 2.12135 A19 2.16519 -0.00001 0.00000 -0.00189 -0.00189 2.16330 A20 2.13047 -0.00003 0.00000 0.00134 0.00134 2.13181 A21 1.67560 0.00017 0.00000 -0.00383 -0.00393 1.67167 A22 1.97809 0.00003 0.00000 0.00049 0.00049 1.97858 A23 1.42865 0.00002 0.00000 0.00886 0.00887 1.43752 A24 1.73107 -0.00018 0.00000 -0.00445 -0.00437 1.72670 A25 2.12880 -0.00014 0.00000 -0.00376 -0.00374 2.12506 A26 2.14345 0.00016 0.00000 0.00523 0.00522 2.14867 A27 1.71721 0.00017 0.00000 0.00254 0.00247 1.71969 A28 1.94862 -0.00002 0.00000 -0.00144 -0.00144 1.94718 A29 1.81347 -0.00016 0.00000 -0.00413 -0.00410 1.80937 A30 1.50426 -0.00001 0.00000 0.00221 0.00220 1.50646 A31 1.68615 -0.00025 0.00000 -0.00156 -0.00174 1.68441 A32 1.73337 0.00018 0.00000 0.00322 0.00325 1.73662 A33 2.25120 -0.00005 0.00000 -0.00575 -0.00570 2.24550 A34 2.13054 -0.00010 0.00000 -0.00330 -0.00354 2.12701 D1 -0.01801 -0.00003 0.00000 -0.00190 -0.00191 -0.01992 D2 3.13505 -0.00001 0.00000 -0.00237 -0.00238 3.13267 D3 3.12498 -0.00003 0.00000 -0.00163 -0.00163 3.12335 D4 -0.00515 -0.00001 0.00000 -0.00209 -0.00210 -0.00725 D5 -0.00633 0.00000 0.00000 0.00206 0.00206 -0.00426 D6 3.13560 0.00000 0.00000 0.00167 0.00167 3.13727 D7 3.13392 0.00000 0.00000 0.00180 0.00179 3.13572 D8 -0.00734 0.00000 0.00000 0.00141 0.00140 -0.00593 D9 0.03001 0.00003 0.00000 -0.00273 -0.00272 0.02729 D10 3.04076 0.00003 0.00000 -0.00698 -0.00700 3.03376 D11 -3.12258 0.00001 0.00000 -0.00227 -0.00226 -3.12485 D12 -0.11182 0.00001 0.00000 -0.00653 -0.00655 -0.11837 D13 -0.01822 0.00000 0.00000 0.00701 0.00700 -0.01121 D14 3.00041 0.00002 0.00000 0.00666 0.00664 3.00705 D15 -3.02817 -0.00002 0.00000 0.01078 0.01078 -3.01738 D16 -0.00953 -0.00001 0.00000 0.01043 0.01042 0.00089 D17 2.88399 -0.00004 0.00000 -0.00151 -0.00149 2.88250 D18 -0.10049 -0.00002 0.00000 -0.00104 -0.00107 -0.10156 D19 -1.92941 0.00009 0.00000 0.00656 0.00652 -1.92289 D20 -0.39227 -0.00002 0.00000 -0.00546 -0.00547 -0.39773 D21 2.90644 0.00000 0.00000 -0.00500 -0.00504 2.90140 D22 1.07752 0.00012 0.00000 0.00261 0.00254 1.08006 D23 -0.00484 -0.00003 0.00000 -0.00712 -0.00712 -0.01196 D24 -3.12793 -0.00001 0.00000 -0.00497 -0.00497 -3.13290 D25 -3.02490 -0.00004 0.00000 -0.00671 -0.00669 -3.03160 D26 0.13519 -0.00002 0.00000 -0.00456 -0.00454 0.13065 D27 -3.04878 -0.00004 0.00000 0.00008 0.00010 -3.04868 D28 0.49597 -0.00004 0.00000 0.00033 0.00034 0.49631 D29 -1.08994 -0.00017 0.00000 -0.00479 -0.00475 -1.09469 D30 -0.03377 -0.00002 0.00000 -0.00032 -0.00032 -0.03408 D31 -2.77220 -0.00003 0.00000 -0.00007 -0.00007 -2.77228 D32 1.92507 -0.00015 0.00000 -0.00519 -0.00516 1.91991 D33 0.01768 0.00003 0.00000 0.00261 0.00262 0.02030 D34 -3.12426 0.00003 0.00000 0.00302 0.00302 -3.12123 D35 3.13997 0.00000 0.00000 0.00035 0.00036 3.14033 D36 -0.00197 0.00000 0.00000 0.00076 0.00076 -0.00120 D37 -0.96741 -0.00013 0.00000 -0.03623 -0.03622 -1.00363 D38 1.19029 -0.00015 0.00000 -0.03748 -0.03747 1.15282 D39 -3.12990 -0.00010 0.00000 -0.03556 -0.03558 3.11770 D40 0.89744 0.00009 0.00000 -0.02126 -0.02128 0.87616 D41 -3.09309 0.00001 0.00000 -0.02687 -0.02690 -3.11998 D42 3.09667 -0.00004 0.00000 -0.02582 -0.02583 3.07084 D43 -0.89385 -0.00012 0.00000 -0.03144 -0.03144 -0.92530 D44 -1.24275 -0.00007 0.00000 -0.02689 -0.02689 -1.26964 D45 1.04992 -0.00015 0.00000 -0.03250 -0.03251 1.01741 D46 0.03959 -0.00002 0.00000 0.03398 0.03389 0.07349 D47 -1.83946 -0.00002 0.00000 0.03321 0.03323 -1.80623 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.052450 0.001800 NO RMS Displacement 0.011051 0.001200 NO Predicted change in Energy=-1.802065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097866 0.471106 -0.359153 2 6 0 -2.120009 1.297402 0.080029 3 6 0 -0.841497 0.783741 0.559723 4 6 0 -0.620982 -0.657589 0.524426 5 6 0 -1.708204 -1.494806 0.021103 6 6 0 -2.883834 -0.961311 -0.385583 7 1 0 -4.058548 0.848802 -0.701921 8 1 0 -2.257705 2.379111 0.100273 9 1 0 -1.537495 -2.570505 0.006306 10 1 0 -3.701097 -1.587908 -0.743291 11 6 0 0.177963 1.641496 0.880434 12 1 0 1.053797 1.354316 1.450633 13 1 0 0.110036 2.708930 0.705386 14 6 0 0.604187 -1.203938 0.809452 15 1 0 0.794051 -2.264370 0.702256 16 1 0 1.321362 -0.735768 1.475193 17 16 0 1.832895 -0.239525 -0.946199 18 8 0 1.394513 1.128783 -0.722033 19 8 0 3.111022 -0.820515 -0.686307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353458 0.000000 3 C 2.456273 1.458954 0.000000 4 C 2.861751 2.503310 1.458528 0.000000 5 C 2.437328 2.823027 2.496611 1.461615 0.000000 6 C 1.448561 2.429405 2.847798 2.457817 1.353557 7 H 1.087683 2.137901 3.456212 3.948418 3.396967 8 H 2.134812 1.090625 2.182188 3.475675 3.913496 9 H 3.437981 3.912220 3.470108 2.183504 1.089260 10 H 2.179677 3.391565 3.936989 3.458281 2.136490 11 C 3.692890 2.457585 1.370364 2.459848 3.759317 12 H 4.614291 3.457577 2.170579 2.776780 4.217784 13 H 4.053607 2.712302 2.152437 3.449723 4.630943 14 C 4.228074 3.769616 2.470473 1.371414 2.460336 15 H 4.874057 4.643827 3.462125 2.148414 2.705084 16 H 4.934668 4.233592 2.797311 2.163971 3.445111 17 S 5.016176 4.363570 3.235312 2.891198 3.879534 18 O 4.554744 3.608822 2.600325 2.967660 4.130656 19 O 6.350245 5.695308 4.443943 3.926866 4.917320 6 7 8 9 10 6 C 0.000000 7 H 2.180948 0.000000 8 H 3.433149 2.495675 0.000000 9 H 2.134411 4.306850 5.002622 0.000000 10 H 1.090182 2.463136 4.304907 2.491699 0.000000 11 C 4.213313 4.591321 2.661804 4.631182 5.302136 12 H 4.923287 5.570018 3.720177 4.919867 6.006580 13 H 4.860467 4.776785 2.465996 5.574541 5.923362 14 C 3.695034 5.314047 4.640216 2.664461 4.592812 15 H 4.050703 5.933909 5.589053 2.452381 4.770069 16 H 4.604024 6.016155 4.939899 3.700940 5.556340 17 S 4.804457 5.996102 4.968437 4.207168 5.699507 18 O 4.773463 5.460281 3.946923 4.776178 5.774609 19 O 6.004046 7.361359 6.299170 5.015066 6.855444 11 12 13 14 15 11 C 0.000000 12 H 1.083829 0.000000 13 H 1.083822 1.811369 0.000000 14 C 2.878056 2.675430 3.945320 0.000000 15 H 3.958169 3.704379 5.020119 1.082615 0.000000 16 H 2.704161 2.107284 3.731737 1.084773 1.792237 17 S 3.100586 2.981967 3.793332 2.349920 2.810089 18 O 2.076239 2.210752 2.486820 2.900284 3.728624 19 O 4.137514 3.678121 4.837325 2.944237 3.062872 16 17 18 19 16 H 0.000000 17 S 2.524096 0.000000 18 O 2.882655 1.454200 0.000000 19 O 2.807516 1.427831 2.597584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011159 0.273584 -0.589974 2 6 0 -2.131818 1.198193 -0.138636 3 6 0 -0.885616 0.814490 0.515810 4 6 0 -0.584761 -0.606735 0.645845 5 6 0 -1.565271 -1.555178 0.121083 6 6 0 -2.718168 -1.138379 -0.452697 7 1 0 -3.948995 0.555323 -1.063410 8 1 0 -2.329343 2.266019 -0.239612 9 1 0 -1.335875 -2.614406 0.230179 10 1 0 -3.457559 -1.846685 -0.826998 11 6 0 0.045925 1.762024 0.850935 12 1 0 0.870421 1.585900 1.532016 13 1 0 -0.060784 2.802004 0.565060 14 6 0 0.630958 -1.044426 1.105444 15 1 0 0.888371 -2.095839 1.123482 16 1 0 1.246805 -0.471347 1.790312 17 16 0 1.985311 -0.170370 -0.604491 18 8 0 1.452019 1.181854 -0.562242 19 8 0 3.258161 -0.641415 -0.161013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0152171 0.6905417 0.5921621 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 337.3667350769 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 -0.000766 -0.000215 -0.000232 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372044777436E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549309 -0.000686749 -0.000238766 2 6 0.000720571 0.000398859 0.000261442 3 6 -0.000337364 0.000321846 -0.000186005 4 6 -0.000528051 -0.000354739 -0.000130440 5 6 0.000780878 -0.000146153 0.000395406 6 6 -0.000703802 0.000487043 -0.000179138 7 1 -0.000010031 -0.000007808 -0.000014102 8 1 -0.000009236 0.000007933 0.000006040 9 1 0.000003239 0.000004932 -0.000031530 10 1 0.000000001 0.000009312 -0.000040035 11 6 0.000129209 0.000469459 -0.000053631 12 1 0.000113535 0.000063957 -0.000017884 13 1 -0.000050275 -0.000012132 0.000048696 14 6 0.000459066 -0.000679670 -0.000154019 15 1 0.000064662 -0.000069008 0.000030657 16 1 0.000016166 0.000145362 0.000034516 17 16 -0.000319700 0.000118221 0.000099256 18 8 0.000125763 0.000018831 0.000147875 19 8 0.000094676 -0.000089495 0.000021661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780878 RMS 0.000295546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782071 RMS 0.000166484 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05521 0.00220 0.00678 0.00875 0.01140 Eigenvalues --- 0.01418 0.01679 0.01906 0.02118 0.02324 Eigenvalues --- 0.02452 0.02453 0.02766 0.02949 0.03082 Eigenvalues --- 0.03910 0.04256 0.04761 0.05483 0.06091 Eigenvalues --- 0.06517 0.07224 0.07375 0.08261 0.10193 Eigenvalues --- 0.10577 0.10928 0.11373 0.11649 0.13258 Eigenvalues --- 0.14976 0.15343 0.16488 0.26142 0.26261 Eigenvalues --- 0.26363 0.26983 0.27447 0.28063 0.28668 Eigenvalues --- 0.29039 0.30449 0.33873 0.40696 0.47710 Eigenvalues --- 0.48896 0.51994 0.52910 0.62188 0.67330 Eigenvalues --- 0.72418 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D31 D28 1 -0.75696 -0.43355 -0.16647 0.15508 0.15508 D17 R19 A30 A34 R7 1 -0.14215 0.12895 0.10431 0.10195 0.10177 RFO step: Lambda0=1.470142010D-06 Lambda=-1.67235848D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382410 RMS(Int)= 0.00001549 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55767 0.00078 0.00000 0.00165 0.00165 2.55932 R2 2.73738 -0.00025 0.00000 -0.00122 -0.00122 2.73616 R3 2.05542 0.00001 0.00000 -0.00004 -0.00004 2.05539 R4 2.75702 -0.00012 0.00000 -0.00048 -0.00048 2.75655 R5 2.06098 0.00001 0.00000 0.00003 0.00003 2.06101 R6 2.75622 0.00068 0.00000 0.00182 0.00182 2.75804 R7 2.58961 0.00043 0.00000 0.00030 0.00030 2.58991 R8 2.76205 -0.00019 0.00000 -0.00104 -0.00104 2.76101 R9 2.59160 0.00057 0.00000 0.00092 0.00092 2.59251 R10 2.55785 0.00074 0.00000 0.00167 0.00167 2.55952 R11 2.05840 0.00000 0.00000 -0.00003 -0.00003 2.05837 R12 2.06015 0.00001 0.00000 -0.00005 -0.00005 2.06010 R13 2.04814 0.00007 0.00000 0.00018 0.00018 2.04832 R14 2.04813 -0.00002 0.00000 -0.00009 -0.00009 2.04804 R15 3.92352 -0.00007 0.00000 0.00295 0.00294 3.92647 R16 2.04585 0.00008 0.00000 -0.00004 -0.00004 2.04580 R17 2.04992 0.00009 0.00000 0.00058 0.00058 2.05051 R18 4.44071 -0.00009 0.00000 -0.00178 -0.00178 4.43893 R19 2.74804 0.00009 0.00000 -0.00053 -0.00053 2.74751 R20 2.69821 0.00013 0.00000 0.00020 0.00020 2.69841 A1 2.09772 -0.00002 0.00000 -0.00017 -0.00017 2.09755 A2 2.12750 0.00002 0.00000 -0.00038 -0.00039 2.12711 A3 2.05797 0.00000 0.00000 0.00055 0.00055 2.05852 A4 2.12337 0.00004 0.00000 0.00055 0.00055 2.12392 A5 2.11802 -0.00003 0.00000 -0.00087 -0.00087 2.11715 A6 2.04175 -0.00001 0.00000 0.00031 0.00031 2.04206 A7 2.06287 -0.00005 0.00000 -0.00065 -0.00065 2.06223 A8 2.10424 -0.00011 0.00000 -0.00148 -0.00147 2.10276 A9 2.10801 0.00015 0.00000 0.00240 0.00240 2.11040 A10 2.05095 0.00000 0.00000 -0.00001 -0.00001 2.05095 A11 2.12201 0.00004 0.00000 0.00075 0.00075 2.12276 A12 2.10354 -0.00005 0.00000 -0.00076 -0.00076 2.10278 A13 2.12207 0.00005 0.00000 0.00048 0.00048 2.12254 A14 2.04179 -0.00002 0.00000 0.00034 0.00034 2.04213 A15 2.11914 -0.00003 0.00000 -0.00079 -0.00079 2.11835 A16 2.10901 -0.00002 0.00000 -0.00025 -0.00025 2.10876 A17 2.05283 0.00000 0.00000 0.00057 0.00057 2.05340 A18 2.12135 0.00002 0.00000 -0.00032 -0.00032 2.12103 A19 2.16330 0.00003 0.00000 0.00124 0.00124 2.16454 A20 2.13181 0.00002 0.00000 -0.00064 -0.00064 2.13117 A21 1.67167 -0.00016 0.00000 0.00111 0.00109 1.67276 A22 1.97858 -0.00004 0.00000 -0.00046 -0.00046 1.97813 A23 1.43752 -0.00003 0.00000 -0.00470 -0.00470 1.43283 A24 1.72670 0.00017 0.00000 0.00260 0.00261 1.72931 A25 2.12506 0.00012 0.00000 0.00114 0.00114 2.12620 A26 2.14867 -0.00011 0.00000 -0.00205 -0.00205 2.14661 A27 1.71969 -0.00019 0.00000 -0.00015 -0.00015 1.71953 A28 1.94718 0.00002 0.00000 0.00091 0.00091 1.94809 A29 1.80937 0.00017 0.00000 0.00181 0.00181 1.81118 A30 1.50646 -0.00005 0.00000 -0.00199 -0.00199 1.50446 A31 1.68441 0.00029 0.00000 0.00219 0.00217 1.68658 A32 1.73662 -0.00013 0.00000 -0.00157 -0.00157 1.73505 A33 2.24550 0.00000 0.00000 0.00109 0.00110 2.24659 A34 2.12701 0.00011 0.00000 0.00065 0.00063 2.12763 D1 -0.01992 -0.00001 0.00000 -0.00074 -0.00074 -0.02067 D2 3.13267 0.00000 0.00000 -0.00002 -0.00002 3.13265 D3 3.12335 0.00001 0.00000 -0.00045 -0.00045 3.12289 D4 -0.00725 0.00001 0.00000 0.00027 0.00027 -0.00698 D5 -0.00426 0.00000 0.00000 -0.00057 -0.00057 -0.00483 D6 3.13727 0.00003 0.00000 0.00035 0.00035 3.13762 D7 3.13572 -0.00001 0.00000 -0.00084 -0.00085 3.13487 D8 -0.00593 0.00002 0.00000 0.00007 0.00007 -0.00586 D9 0.02729 0.00001 0.00000 0.00238 0.00239 0.02967 D10 3.03376 0.00000 0.00000 0.00489 0.00488 3.03864 D11 -3.12485 0.00000 0.00000 0.00168 0.00169 -3.12316 D12 -0.11837 0.00000 0.00000 0.00419 0.00418 -0.11419 D13 -0.01121 0.00000 0.00000 -0.00269 -0.00269 -0.01390 D14 3.00705 -0.00004 0.00000 -0.00296 -0.00296 3.00409 D15 -3.01738 0.00003 0.00000 -0.00488 -0.00488 -3.02227 D16 0.00089 -0.00001 0.00000 -0.00515 -0.00516 -0.00427 D17 2.88250 0.00005 0.00000 0.00162 0.00163 2.88412 D18 -0.10156 0.00000 0.00000 0.00046 0.00046 -0.10110 D19 -1.92289 -0.00010 0.00000 -0.00326 -0.00327 -1.92616 D20 -0.39773 0.00002 0.00000 0.00395 0.00395 -0.39379 D21 2.90140 -0.00002 0.00000 0.00279 0.00278 2.90418 D22 1.08006 -0.00012 0.00000 -0.00094 -0.00095 1.07912 D23 -0.01196 0.00000 0.00000 0.00152 0.00152 -0.01044 D24 -3.13290 -0.00003 0.00000 0.00039 0.00039 -3.13251 D25 -3.03160 0.00003 0.00000 0.00167 0.00167 -3.02992 D26 0.13065 0.00000 0.00000 0.00055 0.00055 0.13119 D27 -3.04868 0.00008 0.00000 0.00113 0.00113 -3.04755 D28 0.49631 0.00000 0.00000 0.00091 0.00091 0.49722 D29 -1.09469 0.00020 0.00000 0.00374 0.00375 -1.09094 D30 -0.03408 0.00004 0.00000 0.00091 0.00091 -0.03317 D31 -2.77228 -0.00004 0.00000 0.00069 0.00069 -2.77159 D32 1.91991 0.00016 0.00000 0.00352 0.00353 1.92343 D33 0.02030 0.00000 0.00000 0.00014 0.00014 0.02044 D34 -3.12123 -0.00002 0.00000 -0.00081 -0.00081 -3.12205 D35 3.14033 0.00003 0.00000 0.00133 0.00133 -3.14153 D36 -0.00120 0.00000 0.00000 0.00037 0.00037 -0.00083 D37 -1.00363 0.00010 0.00000 0.01290 0.01290 -0.99074 D38 1.15282 0.00014 0.00000 0.01390 0.01390 1.16671 D39 3.11770 0.00008 0.00000 0.01269 0.01268 3.13038 D40 0.87616 -0.00010 0.00000 0.00548 0.00548 0.88164 D41 -3.11998 -0.00005 0.00000 0.00687 0.00687 -3.11311 D42 3.07084 0.00001 0.00000 0.00732 0.00732 3.07817 D43 -0.92530 0.00006 0.00000 0.00871 0.00871 -0.91659 D44 -1.26964 0.00002 0.00000 0.00783 0.00783 -1.26180 D45 1.01741 0.00007 0.00000 0.00922 0.00922 1.02663 D46 0.07349 0.00002 0.00000 -0.01094 -0.01095 0.06253 D47 -1.80623 -0.00005 0.00000 -0.01118 -0.01118 -1.81741 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.014831 0.001800 NO RMS Displacement 0.003822 0.001200 NO Predicted change in Energy=-7.639049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097875 0.470276 -0.360240 2 6 0 -2.118632 1.297100 0.077552 3 6 0 -0.840762 0.784059 0.558852 4 6 0 -0.620572 -0.658306 0.524077 5 6 0 -1.708420 -1.495194 0.023167 6 6 0 -2.884888 -0.961690 -0.384028 7 1 0 -4.058074 0.848538 -0.703677 8 1 0 -2.256316 2.378866 0.095501 9 1 0 -1.538532 -2.571015 0.008976 10 1 0 -3.702140 -1.588880 -0.740639 11 6 0 0.176078 1.644013 0.882649 12 1 0 1.052743 1.359156 1.452921 13 1 0 0.105071 2.711414 0.708914 14 6 0 0.605018 -1.205942 0.807151 15 1 0 0.795076 -2.266268 0.699493 16 1 0 1.322373 -0.736765 1.472490 17 16 0 1.832470 -0.236977 -0.945612 18 8 0 1.402361 1.132558 -0.714813 19 8 0 3.107611 -0.827492 -0.692007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354333 0.000000 3 C 2.457183 1.458702 0.000000 4 C 2.862297 2.503434 1.459490 0.000000 5 C 2.437346 2.822789 2.496955 1.461063 0.000000 6 C 1.447914 2.429473 2.848704 2.458418 1.354441 7 H 1.087664 2.138448 3.456766 3.948972 3.397389 8 H 2.135096 1.090640 2.182177 3.476169 3.913280 9 H 3.437633 3.911973 3.470702 2.183217 1.089245 10 H 2.179441 3.392022 3.937893 3.458545 2.137076 11 C 3.693399 2.456465 1.370522 2.462499 3.760939 12 H 4.615765 3.457327 2.171510 2.780807 4.220845 13 H 4.052734 2.709937 2.152165 3.451918 4.631906 14 C 4.228938 3.770385 2.472253 1.371899 2.459734 15 H 4.875118 4.644793 3.464137 2.149505 2.705451 16 H 4.935022 4.233554 2.797641 2.163488 3.444047 17 S 5.015094 4.360214 3.232971 2.890488 3.880663 18 O 4.562507 3.612798 2.602937 2.972256 4.138437 19 O 6.348412 5.693833 4.444255 3.925155 4.914414 6 7 8 9 10 6 C 0.000000 7 H 2.180703 0.000000 8 H 3.432836 2.495380 0.000000 9 H 2.134726 4.306891 5.002402 0.000000 10 H 1.090156 2.463547 4.304944 2.491528 0.000000 11 C 4.214697 4.590997 2.660103 4.633536 5.303512 12 H 4.926017 5.570646 3.719176 4.924015 6.009287 13 H 4.860665 4.774672 2.462319 5.576325 5.923562 14 C 3.695674 5.314876 4.641608 2.663703 4.592810 15 H 4.051922 5.934978 5.590444 2.452633 4.770512 16 H 4.604161 6.016485 4.940675 3.700152 5.556058 17 S 4.805627 5.994612 4.964345 4.209825 5.701014 18 O 4.782865 5.467828 3.949154 4.784264 5.784706 19 O 6.001909 7.359093 6.298621 5.011776 6.852357 11 12 13 14 15 11 C 0.000000 12 H 1.083926 0.000000 13 H 1.083776 1.811140 0.000000 14 C 2.883042 2.682760 3.950351 0.000000 15 H 3.963206 3.711838 5.025287 1.082592 0.000000 16 H 2.707399 2.113283 3.735613 1.085082 1.793028 17 S 3.102305 2.984724 3.796627 2.348981 2.810796 18 O 2.077798 2.207408 2.490532 2.901847 3.731095 19 O 4.145090 3.688445 4.847854 2.941713 3.058458 16 17 18 19 16 H 0.000000 17 S 2.521350 0.000000 18 O 2.878378 1.453922 0.000000 19 O 2.807197 1.427939 2.598114 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011130 0.272576 -0.591872 2 6 0 -2.130261 1.197828 -0.142211 3 6 0 -0.885074 0.815084 0.514165 4 6 0 -0.584747 -0.607103 0.645696 5 6 0 -1.566175 -1.555223 0.123610 6 6 0 -2.719688 -1.138713 -0.451227 7 1 0 -3.948320 0.554682 -1.066324 8 1 0 -2.327377 2.265460 -0.246140 9 1 0 -1.337807 -2.614532 0.233913 10 1 0 -3.459172 -1.847634 -0.824099 11 6 0 0.043476 1.765005 0.851470 12 1 0 0.868513 1.591552 1.532737 13 1 0 -0.066242 2.804719 0.565944 14 6 0 0.631524 -1.046107 1.104025 15 1 0 0.889038 -2.097467 1.122293 16 1 0 1.247483 -0.471721 1.788187 17 16 0 1.984512 -0.168536 -0.603899 18 8 0 1.458826 1.186151 -0.555284 19 8 0 3.255439 -0.649720 -0.165473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120774 0.6906968 0.5918058 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 337.3092787948 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 -0.000052 0.000073 0.000166 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) = -0.372750800261E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129159 0.000125024 0.000067822 2 6 -0.000138893 -0.000109311 -0.000041502 3 6 0.000002041 -0.000073930 0.000003296 4 6 0.000034892 0.000059458 -0.000045135 5 6 -0.000189702 0.000077360 -0.000064406 6 6 0.000179824 -0.000096991 0.000061587 7 1 0.000006142 0.000002017 -0.000005700 8 1 -0.000000686 -0.000005820 -0.000000282 9 1 -0.000004814 0.000000670 0.000005440 10 1 0.000006637 -0.000000481 -0.000002495 11 6 0.000027959 -0.000033730 -0.000009076 12 1 -0.000020705 -0.000002744 0.000004600 13 1 0.000004130 0.000003524 -0.000008013 14 6 -0.000027242 0.000081880 0.000010577 15 1 0.000008196 -0.000000203 0.000013316 16 1 -0.000005568 -0.000004871 -0.000000305 17 16 0.000013479 -0.000047107 -0.000017941 18 8 -0.000005674 0.000012049 0.000045083 19 8 -0.000019173 0.000013206 -0.000016866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189702 RMS 0.000057763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207247 RMS 0.000031706 Search for a saddle point. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05436 0.00064 0.00701 0.00870 0.01141 Eigenvalues --- 0.01414 0.01672 0.01917 0.02088 0.02324 Eigenvalues --- 0.02450 0.02458 0.02766 0.02963 0.03092 Eigenvalues --- 0.03915 0.04270 0.04804 0.05505 0.06100 Eigenvalues --- 0.06519 0.07229 0.07372 0.08259 0.10196 Eigenvalues --- 0.10637 0.10928 0.11377 0.11649 0.13264 Eigenvalues --- 0.14978 0.15347 0.16495 0.26144 0.26265 Eigenvalues --- 0.26364 0.26982 0.27453 0.28063 0.28681 Eigenvalues --- 0.29039 0.30613 0.33930 0.40694 0.47710 Eigenvalues --- 0.48897 0.51996 0.52911 0.62243 0.67357 Eigenvalues --- 0.72476 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D28 D31 1 -0.75799 -0.43292 -0.16898 0.15345 0.15185 D17 R19 A30 R7 A34 1 -0.14244 0.12871 0.10684 0.10186 0.10124 RFO step: Lambda0=7.425643433D-12 Lambda=-2.81694774D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00665957 RMS(Int)= 0.00005081 Iteration 2 RMS(Cart)= 0.00006251 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55932 -0.00018 0.00000 -0.00140 -0.00140 2.55792 R2 2.73616 0.00002 0.00000 0.00064 0.00065 2.73681 R3 2.05539 0.00000 0.00000 0.00006 0.00006 2.05544 R4 2.75655 -0.00001 0.00000 0.00007 0.00007 2.75662 R5 2.06101 -0.00001 0.00000 -0.00002 -0.00002 2.06099 R6 2.75804 -0.00010 0.00000 -0.00109 -0.00108 2.75695 R7 2.58991 -0.00001 0.00000 0.00030 0.00031 2.59022 R8 2.76101 0.00001 0.00000 0.00035 0.00034 2.76135 R9 2.59251 -0.00004 0.00000 -0.00031 -0.00030 2.59221 R10 2.55952 -0.00021 0.00000 -0.00161 -0.00161 2.55791 R11 2.05837 0.00000 0.00000 0.00007 0.00007 2.05845 R12 2.06010 0.00000 0.00000 0.00005 0.00005 2.06015 R13 2.04832 -0.00001 0.00000 -0.00007 -0.00007 2.04826 R14 2.04804 0.00000 0.00000 0.00009 0.00009 2.04812 R15 3.92647 -0.00002 0.00000 -0.00399 -0.00400 3.92247 R16 2.04580 0.00000 0.00000 0.00011 0.00011 2.04592 R17 2.05051 -0.00001 0.00000 0.00008 0.00008 2.05059 R18 4.43893 -0.00001 0.00000 -0.00038 -0.00038 4.43855 R19 2.74751 0.00000 0.00000 0.00019 0.00018 2.74770 R20 2.69841 -0.00003 0.00000 -0.00062 -0.00062 2.69779 A1 2.09755 0.00001 0.00000 0.00021 0.00022 2.09777 A2 2.12711 -0.00001 0.00000 0.00021 0.00020 2.12732 A3 2.05852 0.00000 0.00000 -0.00042 -0.00042 2.05810 A4 2.12392 -0.00001 0.00000 -0.00028 -0.00029 2.12363 A5 2.11715 0.00000 0.00000 0.00044 0.00044 2.11759 A6 2.04206 0.00000 0.00000 -0.00015 -0.00015 2.04190 A7 2.06223 0.00000 0.00000 0.00004 0.00004 2.06227 A8 2.10276 0.00002 0.00000 0.00080 0.00082 2.10358 A9 2.11040 -0.00002 0.00000 -0.00063 -0.00065 2.10975 A10 2.05095 -0.00001 0.00000 0.00024 0.00025 2.05119 A11 2.12276 0.00000 0.00000 -0.00116 -0.00118 2.12158 A12 2.10278 0.00001 0.00000 0.00111 0.00113 2.10391 A13 2.12254 0.00000 0.00000 -0.00035 -0.00035 2.12219 A14 2.04213 0.00000 0.00000 -0.00018 -0.00018 2.04195 A15 2.11835 0.00000 0.00000 0.00053 0.00054 2.11888 A16 2.10876 0.00001 0.00000 0.00012 0.00012 2.10888 A17 2.05340 0.00000 0.00000 -0.00038 -0.00038 2.05302 A18 2.12103 -0.00001 0.00000 0.00026 0.00026 2.12129 A19 2.16454 -0.00001 0.00000 -0.00045 -0.00046 2.16408 A20 2.13117 0.00000 0.00000 -0.00018 -0.00017 2.13100 A21 1.67276 0.00001 0.00000 0.00248 0.00245 1.67521 A22 1.97813 0.00000 0.00000 0.00054 0.00054 1.97867 A23 1.43283 0.00001 0.00000 -0.00033 -0.00033 1.43250 A24 1.72931 -0.00001 0.00000 -0.00176 -0.00175 1.72757 A25 2.12620 -0.00001 0.00000 0.00089 0.00090 2.12710 A26 2.14661 0.00001 0.00000 -0.00037 -0.00037 2.14624 A27 1.71953 0.00002 0.00000 -0.00183 -0.00186 1.71768 A28 1.94809 -0.00001 0.00000 -0.00062 -0.00062 1.94748 A29 1.81118 -0.00002 0.00000 0.00056 0.00057 1.81176 A30 1.50446 0.00001 0.00000 0.00162 0.00162 1.50608 A31 1.68658 -0.00005 0.00000 -0.00349 -0.00356 1.68302 A32 1.73505 0.00003 0.00000 0.00144 0.00147 1.73652 A33 2.24659 -0.00001 0.00000 0.00277 0.00279 2.24939 A34 2.12763 0.00001 0.00000 0.00391 0.00383 2.13146 D1 -0.02067 0.00000 0.00000 0.00052 0.00052 -0.02015 D2 3.13265 0.00000 0.00000 0.00028 0.00028 3.13292 D3 3.12289 0.00001 0.00000 0.00080 0.00080 3.12369 D4 -0.00698 0.00000 0.00000 0.00055 0.00055 -0.00643 D5 -0.00483 0.00000 0.00000 -0.00096 -0.00096 -0.00579 D6 3.13762 0.00000 0.00000 -0.00099 -0.00099 3.13664 D7 3.13487 0.00000 0.00000 -0.00122 -0.00122 3.13365 D8 -0.00586 0.00000 0.00000 -0.00125 -0.00125 -0.00711 D9 0.02967 0.00000 0.00000 0.00166 0.00166 0.03134 D10 3.03864 0.00000 0.00000 0.00341 0.00340 3.04205 D11 -3.12316 0.00000 0.00000 0.00190 0.00190 -3.12126 D12 -0.11419 0.00000 0.00000 0.00364 0.00364 -0.11055 D13 -0.01390 0.00000 0.00000 -0.00332 -0.00332 -0.01723 D14 3.00409 0.00001 0.00000 -0.00147 -0.00147 3.00262 D15 -3.02227 -0.00001 0.00000 -0.00519 -0.00519 -3.02745 D16 -0.00427 0.00000 0.00000 -0.00334 -0.00334 -0.00760 D17 2.88412 -0.00001 0.00000 -0.00397 -0.00397 2.88015 D18 -0.10110 -0.00001 0.00000 -0.00325 -0.00325 -0.10435 D19 -1.92616 0.00000 0.00000 -0.00274 -0.00274 -1.92890 D20 -0.39379 -0.00001 0.00000 -0.00212 -0.00212 -0.39591 D21 2.90418 0.00000 0.00000 -0.00140 -0.00141 2.90277 D22 1.07912 0.00001 0.00000 -0.00089 -0.00090 1.07822 D23 -0.01044 0.00001 0.00000 0.00301 0.00301 -0.00743 D24 -3.13251 0.00001 0.00000 0.00296 0.00296 -3.12955 D25 -3.02992 0.00000 0.00000 0.00135 0.00135 -3.02857 D26 0.13119 0.00000 0.00000 0.00130 0.00130 0.13249 D27 -3.04755 -0.00002 0.00000 -0.00211 -0.00210 -3.04965 D28 0.49722 -0.00001 0.00000 -0.00170 -0.00170 0.49553 D29 -1.09094 -0.00003 0.00000 -0.00239 -0.00237 -1.09331 D30 -0.03317 -0.00001 0.00000 -0.00027 -0.00026 -0.03344 D31 -2.77159 0.00000 0.00000 0.00015 0.00014 -2.77144 D32 1.92343 -0.00002 0.00000 -0.00054 -0.00054 1.92290 D33 0.02044 -0.00001 0.00000 -0.00088 -0.00088 0.01956 D34 -3.12205 -0.00001 0.00000 -0.00085 -0.00085 -3.12290 D35 -3.14153 -0.00001 0.00000 -0.00084 -0.00083 3.14082 D36 -0.00083 0.00000 0.00000 -0.00080 -0.00080 -0.00163 D37 -0.99074 0.00000 0.00000 0.01797 0.01799 -0.97275 D38 1.16671 -0.00001 0.00000 0.01726 0.01727 1.18399 D39 3.13038 0.00000 0.00000 0.01792 0.01793 -3.13487 D40 0.88164 0.00003 0.00000 0.01583 0.01582 0.89746 D41 -3.11311 0.00001 0.00000 0.01807 0.01806 -3.09505 D42 3.07817 0.00002 0.00000 0.01625 0.01624 3.09441 D43 -0.91659 0.00000 0.00000 0.01849 0.01849 -0.89810 D44 -1.26180 0.00001 0.00000 0.01601 0.01601 -1.24580 D45 1.02663 0.00000 0.00000 0.01826 0.01825 1.04488 D46 0.06253 -0.00001 0.00000 -0.01987 -0.01988 0.04265 D47 -1.81741 0.00000 0.00000 -0.01978 -0.01977 -1.83718 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.039871 0.001800 NO RMS Displacement 0.006669 0.001200 NO Predicted change in Energy=-1.414897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096294 0.469658 -0.362989 2 6 0 -2.118383 1.296808 0.074874 3 6 0 -0.841193 0.784262 0.558614 4 6 0 -0.620261 -0.657413 0.523960 5 6 0 -1.708179 -1.495492 0.024664 6 6 0 -2.883450 -0.962717 -0.384103 7 1 0 -4.055907 0.847119 -0.709030 8 1 0 -2.255787 2.378626 0.091170 9 1 0 -1.538290 -2.571388 0.013379 10 1 0 -3.700774 -1.590094 -0.740301 11 6 0 0.174650 1.643952 0.886897 12 1 0 1.047987 1.358579 1.461934 13 1 0 0.104796 2.711344 0.712366 14 6 0 0.605941 -1.202815 0.807918 15 1 0 0.798254 -2.263052 0.702805 16 1 0 1.322468 -0.731143 1.472456 17 16 0 1.827934 -0.234649 -0.948825 18 8 0 1.409935 1.135936 -0.701955 19 8 0 3.099143 -0.840073 -0.713106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353592 0.000000 3 C 2.456381 1.458740 0.000000 4 C 2.861417 2.503005 1.458917 0.000000 5 C 2.436997 2.822717 2.496807 1.461245 0.000000 6 C 1.448256 2.429288 2.848063 2.457603 1.353589 7 H 1.087694 2.137925 3.456191 3.948106 3.396757 8 H 2.134682 1.090630 2.182104 3.475599 3.913194 9 H 3.437585 3.911934 3.470390 2.183293 1.089284 10 H 2.179528 3.391560 3.937252 3.458007 2.136482 11 C 3.693272 2.457213 1.370684 2.461685 3.760931 12 H 4.614714 3.457405 2.171365 2.779761 4.219943 13 H 4.053211 2.711058 2.152251 3.451048 4.632201 14 C 4.227852 3.769272 2.470794 1.371738 2.460548 15 H 4.875564 4.644747 3.463336 2.149941 2.707624 16 H 4.933177 4.231463 2.795173 2.163164 3.444583 17 S 5.008719 4.355082 3.230292 2.888162 3.878337 18 O 4.567813 3.616403 2.603898 2.973325 4.144276 19 O 6.342035 5.692956 4.447694 3.923985 4.907567 6 7 8 9 10 6 C 0.000000 7 H 2.180765 0.000000 8 H 3.432843 2.495248 0.000000 9 H 2.134308 4.306559 5.002348 0.000000 10 H 1.090183 2.463149 4.304657 2.491447 0.000000 11 C 4.214516 4.591246 2.660818 4.633173 5.303371 12 H 4.924679 5.569955 3.719463 4.922579 6.007932 13 H 4.861130 4.775683 2.463522 5.576341 5.924102 14 C 3.695188 5.313773 4.640036 2.664960 4.592903 15 H 4.053047 5.935429 5.589851 2.455569 4.772492 16 H 4.603280 6.014708 4.937866 3.701262 5.555812 17 S 4.800638 5.987261 4.958585 4.209233 5.696255 18 O 4.789418 5.473471 3.951055 4.790405 5.792414 19 O 5.992887 7.351283 6.299377 5.003101 6.841209 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083821 1.811473 0.000000 14 C 2.880336 2.680277 3.947267 0.000000 15 H 3.960739 3.708754 5.022509 1.082652 0.000000 16 H 2.702118 2.107698 3.729770 1.085125 1.792737 17 S 3.103605 2.993067 3.795739 2.348777 2.811146 18 O 2.075683 2.205219 2.487087 2.897564 3.728354 19 O 4.157288 3.711080 4.859079 2.942983 3.053484 16 17 18 19 16 H 0.000000 17 S 2.522816 0.000000 18 O 2.867350 1.454019 0.000000 19 O 2.818709 1.427611 2.599646 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008097 0.268009 -0.598084 2 6 0 -2.129762 1.195745 -0.150820 3 6 0 -0.886146 0.816941 0.510882 4 6 0 -0.584381 -0.603805 0.648211 5 6 0 -1.564691 -1.555531 0.130092 6 6 0 -2.716330 -1.142713 -0.449143 7 1 0 -3.943946 0.546726 -1.077230 8 1 0 -2.326983 2.262764 -0.260585 9 1 0 -1.336088 -2.614064 0.247511 10 1 0 -3.454974 -1.853649 -0.819916 11 6 0 0.039888 1.768825 0.850224 12 1 0 0.860361 1.598179 1.537629 13 1 0 -0.068903 2.807389 0.560024 14 6 0 0.631968 -1.037963 1.110452 15 1 0 0.892099 -2.088596 1.135702 16 1 0 1.245792 -0.458289 1.792139 17 16 0 1.981659 -0.167394 -0.603374 18 8 0 1.465259 1.190513 -0.543452 19 8 0 3.251166 -0.662914 -0.178070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0074709 0.6915489 0.5922854 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 337.3284035396 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 0.001159 0.000135 -0.000042 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372192730373E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502766 -0.000445732 -0.000261722 2 6 0.000554789 0.000402847 0.000153492 3 6 -0.000068808 0.000274096 0.000093180 4 6 -0.000128939 -0.000218137 0.000142774 5 6 0.000734748 -0.000263182 0.000193618 6 6 -0.000674528 0.000335613 -0.000233021 7 1 -0.000022574 -0.000006951 0.000016126 8 1 -0.000006008 0.000022556 0.000013111 9 1 0.000019303 -0.000004408 -0.000010831 10 1 -0.000024291 0.000000497 0.000002662 11 6 -0.000020223 0.000076342 -0.000057616 12 1 0.000053221 -0.000015916 0.000003375 13 1 0.000004453 -0.000008304 0.000036529 14 6 0.000100741 -0.000258290 0.000007473 15 1 -0.000047819 0.000024128 -0.000039881 16 1 0.000034661 0.000008533 -0.000054559 17 16 -0.000021654 0.000079549 0.000153035 18 8 -0.000052111 -0.000012609 -0.000201052 19 8 0.000067803 0.000009367 0.000043306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734748 RMS 0.000215116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782152 RMS 0.000116885 Search for a saddle point. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05525 0.00276 0.00705 0.00823 0.01140 Eigenvalues --- 0.01323 0.01687 0.01933 0.02123 0.02292 Eigenvalues --- 0.02432 0.02451 0.02761 0.02885 0.03078 Eigenvalues --- 0.03922 0.04297 0.04917 0.05460 0.06146 Eigenvalues --- 0.06562 0.07217 0.07365 0.08231 0.10201 Eigenvalues --- 0.10750 0.10930 0.11386 0.11660 0.13269 Eigenvalues --- 0.14980 0.15362 0.16505 0.26148 0.26270 Eigenvalues --- 0.26364 0.26982 0.27463 0.28063 0.28741 Eigenvalues --- 0.29039 0.31122 0.34222 0.40682 0.47705 Eigenvalues --- 0.48890 0.51998 0.52916 0.62368 0.67456 Eigenvalues --- 0.72722 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D17 D31 1 -0.75433 -0.43368 -0.17815 -0.15325 0.14945 D28 R19 A30 R7 A34 1 0.14718 0.12890 0.11170 0.10273 0.10028 RFO step: Lambda0=3.622189517D-08 Lambda=-1.17413283D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00568935 RMS(Int)= 0.00003793 Iteration 2 RMS(Cart)= 0.00004586 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55792 0.00070 0.00000 0.00108 0.00108 2.55900 R2 2.73681 -0.00006 0.00000 -0.00047 -0.00047 2.73634 R3 2.05544 0.00001 0.00000 -0.00005 -0.00005 2.05540 R4 2.75662 0.00002 0.00000 -0.00004 -0.00004 2.75658 R5 2.06099 0.00002 0.00000 0.00002 0.00002 2.06101 R6 2.75695 0.00034 0.00000 0.00087 0.00087 2.75783 R7 2.59022 0.00004 0.00000 -0.00027 -0.00027 2.58995 R8 2.76135 -0.00003 0.00000 -0.00024 -0.00025 2.76111 R9 2.59221 0.00012 0.00000 0.00018 0.00019 2.59240 R10 2.55791 0.00078 0.00000 0.00124 0.00124 2.55915 R11 2.05845 0.00001 0.00000 -0.00005 -0.00005 2.05839 R12 2.06015 0.00002 0.00000 -0.00004 -0.00004 2.06011 R13 2.04826 0.00005 0.00000 0.00005 0.00005 2.04830 R14 2.04812 -0.00001 0.00000 -0.00007 -0.00007 2.04805 R15 3.92247 0.00004 0.00000 0.00343 0.00343 3.92590 R16 2.04592 -0.00003 0.00000 -0.00012 -0.00012 2.04580 R17 2.05059 -0.00001 0.00000 -0.00010 -0.00010 2.05049 R18 4.43855 -0.00001 0.00000 0.00062 0.00062 4.43916 R19 2.74770 -0.00001 0.00000 -0.00015 -0.00015 2.74754 R20 2.69779 0.00006 0.00000 0.00048 0.00048 2.69828 A1 2.09777 -0.00005 0.00000 -0.00018 -0.00018 2.09759 A2 2.12732 0.00003 0.00000 -0.00015 -0.00015 2.12717 A3 2.05810 0.00001 0.00000 0.00032 0.00032 2.05842 A4 2.12363 0.00002 0.00000 0.00024 0.00023 2.12387 A5 2.11759 -0.00001 0.00000 -0.00035 -0.00035 2.11725 A6 2.04190 -0.00001 0.00000 0.00011 0.00011 2.04202 A7 2.06227 0.00003 0.00000 -0.00002 -0.00002 2.06225 A8 2.10358 -0.00007 0.00000 -0.00062 -0.00060 2.10298 A9 2.10975 0.00004 0.00000 0.00043 0.00042 2.11017 A10 2.05119 0.00004 0.00000 -0.00022 -0.00022 2.05098 A11 2.12158 0.00000 0.00000 0.00095 0.00094 2.12251 A12 2.10391 -0.00004 0.00000 -0.00089 -0.00087 2.10304 A13 2.12219 0.00001 0.00000 0.00030 0.00030 2.12249 A14 2.04195 -0.00002 0.00000 0.00012 0.00012 2.04207 A15 2.11888 0.00001 0.00000 -0.00042 -0.00042 2.11846 A16 2.10888 -0.00004 0.00000 -0.00009 -0.00009 2.10878 A17 2.05302 0.00001 0.00000 0.00029 0.00029 2.05331 A18 2.12129 0.00004 0.00000 -0.00019 -0.00019 2.12110 A19 2.16408 0.00002 0.00000 0.00033 0.00032 2.16440 A20 2.13100 -0.00001 0.00000 0.00018 0.00019 2.13119 A21 1.67521 -0.00001 0.00000 -0.00212 -0.00214 1.67306 A22 1.97867 -0.00001 0.00000 -0.00044 -0.00044 1.97823 A23 1.43250 -0.00001 0.00000 0.00044 0.00045 1.43295 A24 1.72757 0.00002 0.00000 0.00141 0.00142 1.72899 A25 2.12710 0.00002 0.00000 -0.00072 -0.00071 2.12640 A26 2.14624 -0.00002 0.00000 0.00037 0.00036 2.14660 A27 1.71768 -0.00005 0.00000 0.00141 0.00139 1.71907 A28 1.94748 0.00002 0.00000 0.00052 0.00052 1.94799 A29 1.81176 0.00005 0.00000 -0.00054 -0.00053 1.81123 A30 1.50608 -0.00006 0.00000 -0.00140 -0.00139 1.50469 A31 1.68302 0.00016 0.00000 0.00290 0.00285 1.68587 A32 1.73652 -0.00004 0.00000 -0.00104 -0.00102 1.73550 A33 2.24939 -0.00001 0.00000 -0.00239 -0.00238 2.24701 A34 2.13146 -0.00005 0.00000 -0.00316 -0.00322 2.12824 D1 -0.02015 -0.00002 0.00000 -0.00031 -0.00031 -0.02046 D2 3.13292 -0.00001 0.00000 -0.00016 -0.00016 3.13276 D3 3.12369 -0.00002 0.00000 -0.00051 -0.00051 3.12318 D4 -0.00643 -0.00001 0.00000 -0.00035 -0.00035 -0.00678 D5 -0.00579 0.00000 0.00000 0.00094 0.00094 -0.00485 D6 3.13664 0.00001 0.00000 0.00096 0.00096 3.13760 D7 3.13365 0.00001 0.00000 0.00112 0.00112 3.13478 D8 -0.00711 0.00001 0.00000 0.00115 0.00115 -0.00596 D9 0.03134 0.00000 0.00000 -0.00175 -0.00175 0.02959 D10 3.04205 -0.00003 0.00000 -0.00348 -0.00348 3.03857 D11 -3.12126 0.00000 0.00000 -0.00190 -0.00189 -3.12315 D12 -0.11055 -0.00004 0.00000 -0.00362 -0.00363 -0.11418 D13 -0.01723 0.00002 0.00000 0.00311 0.00311 -0.01412 D14 3.00262 -0.00003 0.00000 0.00162 0.00162 3.00424 D15 -3.02745 0.00007 0.00000 0.00492 0.00493 -3.02253 D16 -0.00760 0.00002 0.00000 0.00344 0.00344 -0.00417 D17 2.88015 0.00004 0.00000 0.00335 0.00335 2.88351 D18 -0.10435 0.00003 0.00000 0.00280 0.00280 -0.10155 D19 -1.92890 0.00002 0.00000 0.00248 0.00247 -1.92643 D20 -0.39591 0.00000 0.00000 0.00154 0.00154 -0.39437 D21 2.90277 -0.00001 0.00000 0.00099 0.00098 2.90375 D22 1.07822 -0.00002 0.00000 0.00067 0.00066 1.07888 D23 -0.00743 -0.00003 0.00000 -0.00260 -0.00260 -0.01003 D24 -3.12955 -0.00003 0.00000 -0.00254 -0.00254 -3.13209 D25 -3.02857 0.00001 0.00000 -0.00126 -0.00126 -3.02983 D26 0.13249 0.00002 0.00000 -0.00120 -0.00120 0.13130 D27 -3.04965 0.00005 0.00000 0.00136 0.00137 -3.04828 D28 0.49553 -0.00001 0.00000 0.00073 0.00072 0.49625 D29 -1.09331 0.00009 0.00000 0.00143 0.00143 -1.09188 D30 -0.03344 0.00001 0.00000 -0.00012 -0.00012 -0.03355 D31 -2.77144 -0.00005 0.00000 -0.00075 -0.00076 -2.77220 D32 1.92290 0.00005 0.00000 -0.00005 -0.00005 1.92285 D33 0.01956 0.00002 0.00000 0.00058 0.00058 0.02014 D34 -3.12290 0.00002 0.00000 0.00056 0.00056 -3.12234 D35 3.14082 0.00001 0.00000 0.00052 0.00052 3.14134 D36 -0.00163 0.00001 0.00000 0.00050 0.00050 -0.00114 D37 -0.97275 -0.00004 0.00000 -0.01576 -0.01574 -0.98849 D38 1.18399 -0.00002 0.00000 -0.01520 -0.01520 1.16879 D39 -3.13487 -0.00004 0.00000 -0.01572 -0.01571 3.13261 D40 0.89746 -0.00009 0.00000 -0.01337 -0.01339 0.88407 D41 -3.09505 -0.00006 0.00000 -0.01528 -0.01529 -3.11034 D42 3.09441 -0.00006 0.00000 -0.01377 -0.01378 3.08064 D43 -0.89810 -0.00004 0.00000 -0.01568 -0.01568 -0.91377 D44 -1.24580 -0.00006 0.00000 -0.01358 -0.01359 -1.25938 D45 1.04488 -0.00003 0.00000 -0.01549 -0.01549 1.02939 D46 0.04265 0.00007 0.00000 0.01720 0.01719 0.05984 D47 -1.83718 -0.00002 0.00000 0.01694 0.01695 -1.82023 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.033208 0.001800 NO RMS Displacement 0.005687 0.001200 NO Predicted change in Energy=-5.868731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097593 0.470226 -0.360618 2 6 0 -2.118732 1.297062 0.077489 3 6 0 -0.840902 0.784107 0.559032 4 6 0 -0.620544 -0.658120 0.524190 5 6 0 -1.708294 -1.495187 0.023214 6 6 0 -2.884472 -0.961815 -0.384337 7 1 0 -4.057700 0.848325 -0.704508 8 1 0 -2.256491 2.378816 0.095517 9 1 0 -1.538330 -2.571011 0.009386 10 1 0 -3.701609 -1.588990 -0.741258 11 6 0 0.175959 1.643924 0.883218 12 1 0 1.052140 1.358877 1.454119 13 1 0 0.105274 2.711317 0.709275 14 6 0 0.605078 -1.205305 0.807698 15 1 0 0.795564 -2.265628 0.700772 16 1 0 1.322347 -0.735460 1.472644 17 16 0 1.831550 -0.236977 -0.946268 18 8 0 1.403062 1.132717 -0.713302 19 8 0 3.106282 -0.829427 -0.695534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354165 0.000000 3 C 2.457016 1.458717 0.000000 4 C 2.862135 2.503367 1.459380 0.000000 5 C 2.437278 2.822775 2.496928 1.461115 0.000000 6 C 1.448007 2.429438 2.848573 2.458256 1.354244 7 H 1.087670 2.138336 3.456652 3.948812 3.397253 8 H 2.135000 1.090639 2.182163 3.476070 3.913265 9 H 3.437634 3.911968 3.470639 2.183233 1.089256 10 H 2.179471 3.391923 3.937764 3.458444 2.136942 11 C 3.693350 2.456647 1.370543 2.462260 3.760855 12 H 4.615544 3.457363 2.171440 2.780453 4.220565 13 H 4.052841 2.710253 2.152200 3.451692 4.631888 14 C 4.228728 3.770171 2.471933 1.371838 2.459907 15 H 4.875256 4.644821 3.463957 2.149564 2.705915 16 H 4.934612 4.233040 2.797037 2.163417 3.444244 17 S 5.013938 4.359597 3.232730 2.890048 3.879883 18 O 4.562803 3.613224 2.603025 2.972115 4.138704 19 O 6.347387 5.693882 4.444962 3.925086 4.913245 6 7 8 9 10 6 C 0.000000 7 H 2.180729 0.000000 8 H 3.432847 2.495355 0.000000 9 H 2.134626 4.306823 5.002395 0.000000 10 H 1.090162 2.463464 4.304886 2.491507 0.000000 11 C 4.214595 4.591047 2.660329 4.633362 5.303412 12 H 4.925693 5.570529 3.719289 4.923597 6.008971 13 H 4.860707 4.774922 2.462761 5.576224 5.923601 14 C 3.695565 5.314665 4.641304 2.663955 4.592824 15 H 4.052167 5.935123 5.590370 2.453230 4.770939 16 H 4.604014 6.016084 4.939967 3.700520 5.556078 17 S 4.804376 5.993296 4.963846 4.209167 5.699634 18 O 4.783119 5.468169 3.949592 4.784524 5.784992 19 O 6.000292 7.357824 6.299041 5.010234 6.850285 11 12 13 14 15 11 C 0.000000 12 H 1.083916 0.000000 13 H 1.083781 1.811200 0.000000 14 C 2.882351 2.681930 3.949610 0.000000 15 H 3.962549 3.710849 5.024595 1.082591 0.000000 16 H 2.706122 2.111777 3.734203 1.085072 1.792958 17 S 3.102546 2.985982 3.796484 2.349105 2.810949 18 O 2.077496 2.207263 2.489972 2.901132 3.730604 19 O 4.146892 3.691772 4.849372 2.942280 3.058064 16 17 18 19 16 H 0.000000 17 S 2.521688 0.000000 18 O 2.876623 1.453938 0.000000 19 O 2.809314 1.427868 2.598323 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010577 0.271626 -0.592886 2 6 0 -2.130417 1.197385 -0.143384 3 6 0 -0.885380 0.815456 0.513782 4 6 0 -0.584629 -0.606435 0.646309 5 6 0 -1.565625 -1.555295 0.124609 6 6 0 -2.718752 -1.139566 -0.451104 7 1 0 -3.947562 0.553012 -1.068181 8 1 0 -2.327809 2.264896 -0.248030 9 1 0 -1.337030 -2.614445 0.236069 10 1 0 -3.457856 -1.848903 -0.823956 11 6 0 0.042882 1.765701 0.851052 12 1 0 0.867253 1.592729 1.533230 13 1 0 -0.066637 2.805190 0.564606 14 6 0 0.631583 -1.044383 1.105622 15 1 0 0.889653 -2.095578 1.125449 16 1 0 1.247181 -0.468776 1.789067 17 16 0 1.983992 -0.168531 -0.603812 18 8 0 1.459387 1.186549 -0.553971 19 8 0 3.254916 -0.651371 -0.167436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113266 0.6908491 0.5919331 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 337.3152741216 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 -0.000901 -0.000116 -0.000001 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778010666E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004957 -0.000007035 -0.000004328 2 6 0.000008685 0.000004492 0.000003247 3 6 -0.000000481 0.000005764 -0.000000680 4 6 -0.000010225 -0.000000840 -0.000001252 5 6 0.000014608 -0.000003416 0.000004994 6 6 -0.000011191 0.000006998 -0.000003944 7 1 -0.000000353 -0.000000057 0.000000459 8 1 -0.000000153 0.000000127 0.000000959 9 1 0.000000471 0.000000105 -0.000000081 10 1 -0.000000447 0.000000053 0.000000223 11 6 -0.000001453 -0.000003108 -0.000006356 12 1 -0.000001240 -0.000001411 -0.000000771 13 1 0.000000815 0.000000405 0.000001298 14 6 0.000007115 0.000000595 -0.000001108 15 1 -0.000000249 -0.000000089 0.000000473 16 1 0.000001992 -0.000002416 0.000002542 17 16 -0.000006003 -0.000002588 0.000002991 18 8 0.000000938 -0.000000791 0.000003126 19 8 0.000002128 0.000003212 -0.000001792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014608 RMS 0.000004167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012813 RMS 0.000002207 Search for a saddle point. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05542 0.00278 0.00697 0.00861 0.01140 Eigenvalues --- 0.01369 0.01679 0.01936 0.02101 0.02310 Eigenvalues --- 0.02440 0.02472 0.02764 0.02922 0.03087 Eigenvalues --- 0.03925 0.04297 0.04893 0.05484 0.06120 Eigenvalues --- 0.06534 0.07225 0.07368 0.08224 0.10243 Eigenvalues --- 0.10772 0.10930 0.11390 0.11670 0.13267 Eigenvalues --- 0.14979 0.15360 0.16497 0.26147 0.26272 Eigenvalues --- 0.26364 0.26982 0.27464 0.28063 0.28765 Eigenvalues --- 0.29039 0.31256 0.34428 0.40720 0.47712 Eigenvalues --- 0.48896 0.51999 0.52920 0.62517 0.67521 Eigenvalues --- 0.72882 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D17 D28 1 -0.75687 -0.43323 -0.17786 -0.14898 0.14716 D31 R19 A30 R7 A34 1 0.14632 0.12889 0.10894 0.10218 0.09845 RFO step: Lambda0=7.358377241D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004450 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 2.55900 0.00001 0.00000 0.00001 0.00001 2.55901 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 0.00000 0.00000 0.00002 0.00002 2.75785 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R9 2.59240 0.00001 0.00000 0.00001 0.00001 2.59240 R10 2.55915 0.00001 0.00000 0.00002 0.00002 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92590 0.00000 0.00000 0.00008 0.00008 3.92597 R16 2.04580 0.00000 0.00000 0.00000 0.00000 2.04581 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R18 4.43916 0.00000 0.00000 0.00005 0.00005 4.43921 R19 2.74754 0.00000 0.00000 -0.00002 -0.00002 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10298 0.00000 0.00000 0.00001 0.00001 2.10299 A9 2.11017 0.00000 0.00000 -0.00002 -0.00002 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A12 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A20 2.13119 0.00000 0.00000 0.00003 0.00003 2.13121 A21 1.67306 0.00000 0.00000 0.00000 0.00000 1.67306 A22 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A23 1.43295 0.00000 0.00000 -0.00005 -0.00005 1.43290 A24 1.72899 0.00000 0.00000 0.00002 0.00002 1.72901 A25 2.12640 0.00000 0.00000 -0.00002 -0.00002 2.12637 A26 2.14660 0.00000 0.00000 0.00005 0.00005 2.14666 A27 1.71907 0.00000 0.00000 -0.00002 -0.00002 1.71904 A28 1.94799 0.00000 0.00000 -0.00003 -0.00003 1.94796 A29 1.81123 0.00000 0.00000 -0.00001 -0.00001 1.81121 A30 1.50469 0.00000 0.00000 0.00004 0.00004 1.50473 A31 1.68587 0.00000 0.00000 -0.00001 -0.00001 1.68586 A32 1.73550 0.00000 0.00000 0.00006 0.00006 1.73556 A33 2.24701 0.00000 0.00000 -0.00001 -0.00001 2.24700 A34 2.12824 0.00000 0.00000 0.00001 0.00001 2.12825 D1 -0.02046 0.00000 0.00000 0.00001 0.00001 -0.02044 D2 3.13276 0.00000 0.00000 0.00003 0.00003 3.13279 D3 3.12318 0.00000 0.00000 -0.00001 -0.00001 3.12317 D4 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D5 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D6 3.13760 0.00000 0.00000 -0.00001 -0.00001 3.13759 D7 3.13478 0.00000 0.00000 0.00002 0.00002 3.13480 D8 -0.00596 0.00000 0.00000 0.00002 0.00002 -0.00595 D9 0.02959 0.00000 0.00000 -0.00003 -0.00003 0.02956 D10 3.03857 0.00000 0.00000 -0.00003 -0.00003 3.03854 D11 -3.12315 0.00000 0.00000 -0.00005 -0.00005 -3.12320 D12 -0.11418 0.00000 0.00000 -0.00004 -0.00004 -0.11422 D13 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01408 D14 3.00424 0.00000 0.00000 0.00000 0.00000 3.00424 D15 -3.02253 0.00000 0.00000 0.00003 0.00003 -3.02250 D16 -0.00417 0.00000 0.00000 -0.00001 -0.00001 -0.00418 D17 2.88351 0.00000 0.00000 0.00007 0.00007 2.88357 D18 -0.10155 0.00000 0.00000 0.00004 0.00004 -0.10152 D19 -1.92643 0.00000 0.00000 0.00000 0.00000 -1.92642 D20 -0.39437 0.00000 0.00000 0.00007 0.00007 -0.39430 D21 2.90375 0.00000 0.00000 0.00004 0.00004 2.90379 D22 1.07888 0.00000 0.00000 0.00001 0.00001 1.07889 D23 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01005 D24 -3.13209 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D25 -3.02983 0.00000 0.00000 0.00001 0.00001 -3.02982 D26 0.13130 0.00000 0.00000 0.00001 0.00001 0.13131 D27 -3.04828 0.00000 0.00000 0.00002 0.00002 -3.04827 D28 0.49625 0.00000 0.00000 0.00002 0.00002 0.49627 D29 -1.09188 0.00000 0.00000 -0.00002 -0.00002 -1.09190 D30 -0.03355 0.00000 0.00000 -0.00002 -0.00002 -0.03357 D31 -2.77220 0.00000 0.00000 -0.00002 -0.00002 -2.77222 D32 1.92285 0.00000 0.00000 -0.00006 -0.00006 1.92279 D33 0.02014 0.00000 0.00000 0.00000 0.00000 0.02014 D34 -3.12234 0.00000 0.00000 0.00001 0.00001 -3.12233 D35 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D36 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D37 -0.98849 0.00000 0.00000 0.00004 0.00004 -0.98845 D38 1.16879 0.00000 0.00000 0.00002 0.00002 1.16881 D39 3.13261 0.00000 0.00000 0.00001 0.00001 3.13262 D40 0.88407 0.00000 0.00000 0.00005 0.00005 0.88412 D41 -3.11034 0.00000 0.00000 0.00005 0.00005 -3.11028 D42 3.08064 0.00000 0.00000 0.00001 0.00001 3.08065 D43 -0.91377 0.00000 0.00000 0.00002 0.00002 -0.91376 D44 -1.25938 0.00000 0.00000 -0.00001 -0.00001 -1.25939 D45 1.02939 0.00000 0.00000 -0.00001 -0.00001 1.02939 D46 0.05984 0.00000 0.00000 -0.00006 -0.00006 0.05978 D47 -1.82023 -0.00001 0.00000 -0.00014 -0.00014 -1.82036 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.016088D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,18) 2.0775 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0826 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0851 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3491 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.183 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8779 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6887 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.158 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.4916 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.9039 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.6109 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4952 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0019 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3789 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6457 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5299 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.0109 -DE/DX = 0.0 ! ! A20 A(3,11,13) 122.1079 -DE/DX = 0.0 ! ! A21 A(3,11,18) 95.8595 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3444 -DE/DX = 0.0 ! ! A23 A(12,11,18) 82.1019 -DE/DX = 0.0 ! ! A24 A(13,11,18) 99.0637 -DE/DX = 0.0 ! ! A25 A(4,14,15) 121.8336 -DE/DX = 0.0 ! ! A26 A(4,14,16) 122.9912 -DE/DX = 0.0 ! ! A27 A(4,14,17) 98.4954 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.6119 -DE/DX = 0.0 ! ! A29 A(15,14,17) 103.7757 -DE/DX = 0.0 ! ! A30 A(16,14,17) 86.2123 -DE/DX = 0.0 ! ! A31 A(14,17,18) 96.5934 -DE/DX = 0.0 ! ! A32 A(14,17,19) 99.4368 -DE/DX = 0.0 ! ! A33 A(18,17,19) 128.7441 -DE/DX = 0.0 ! ! A34 A(11,18,17) 121.9393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1722 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4942 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9452 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.3885 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2778 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7711 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6094 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3417 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6953 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 174.0971 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9436 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -6.5418 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8089 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 172.1304 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -173.1779 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) -0.2387 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 165.2128 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) -5.8185 -DE/DX = 0.0 ! ! D19 D(2,3,11,18) -110.3761 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) -22.5959 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) 166.3728 -DE/DX = 0.0 ! ! D22 D(4,3,11,18) 61.8153 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5748 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4553 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.5967 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 7.5227 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) -174.6538 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) 28.4332 -DE/DX = 0.0 ! ! D29 D(3,4,14,17) -62.5601 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) -1.9225 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) -158.8355 -DE/DX = 0.0 ! ! D32 D(5,4,14,17) 110.1712 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.154 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -178.8968 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.9857 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0651 -DE/DX = 0.0 ! ! D37 D(3,11,18,17) -56.6363 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) 66.9668 -DE/DX = 0.0 ! ! D39 D(13,11,18,17) 179.4852 -DE/DX = 0.0 ! ! D40 D(4,14,17,18) 50.6535 -DE/DX = 0.0 ! ! D41 D(4,14,17,19) -178.2093 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) 176.5074 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) -52.3553 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) -72.1573 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) 58.9799 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) 3.4286 -DE/DX = 0.0 ! ! D47 D(19,17,18,11) -104.2914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097593 0.470226 -0.360618 2 6 0 -2.118732 1.297062 0.077489 3 6 0 -0.840902 0.784107 0.559032 4 6 0 -0.620544 -0.658120 0.524190 5 6 0 -1.708294 -1.495187 0.023214 6 6 0 -2.884472 -0.961815 -0.384337 7 1 0 -4.057700 0.848325 -0.704508 8 1 0 -2.256491 2.378816 0.095517 9 1 0 -1.538330 -2.571011 0.009386 10 1 0 -3.701609 -1.588990 -0.741258 11 6 0 0.175959 1.643924 0.883218 12 1 0 1.052140 1.358877 1.454119 13 1 0 0.105274 2.711317 0.709275 14 6 0 0.605078 -1.205305 0.807698 15 1 0 0.795564 -2.265628 0.700772 16 1 0 1.322347 -0.735460 1.472644 17 16 0 1.831550 -0.236977 -0.946268 18 8 0 1.403062 1.132717 -0.713302 19 8 0 3.106282 -0.829427 -0.695534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354165 0.000000 3 C 2.457016 1.458717 0.000000 4 C 2.862135 2.503367 1.459380 0.000000 5 C 2.437278 2.822775 2.496928 1.461115 0.000000 6 C 1.448007 2.429438 2.848573 2.458256 1.354244 7 H 1.087670 2.138336 3.456652 3.948812 3.397253 8 H 2.135000 1.090639 2.182163 3.476070 3.913265 9 H 3.437634 3.911968 3.470639 2.183233 1.089256 10 H 2.179471 3.391923 3.937764 3.458444 2.136942 11 C 3.693350 2.456647 1.370543 2.462260 3.760855 12 H 4.615544 3.457363 2.171440 2.780453 4.220565 13 H 4.052841 2.710253 2.152200 3.451692 4.631888 14 C 4.228728 3.770171 2.471933 1.371838 2.459907 15 H 4.875256 4.644821 3.463957 2.149564 2.705915 16 H 4.934612 4.233040 2.797037 2.163417 3.444244 17 S 5.013938 4.359597 3.232730 2.890048 3.879883 18 O 4.562803 3.613224 2.603025 2.972115 4.138704 19 O 6.347387 5.693882 4.444962 3.925086 4.913245 6 7 8 9 10 6 C 0.000000 7 H 2.180729 0.000000 8 H 3.432847 2.495355 0.000000 9 H 2.134626 4.306823 5.002395 0.000000 10 H 1.090162 2.463464 4.304886 2.491507 0.000000 11 C 4.214595 4.591047 2.660329 4.633362 5.303412 12 H 4.925693 5.570529 3.719289 4.923597 6.008971 13 H 4.860707 4.774922 2.462761 5.576224 5.923601 14 C 3.695565 5.314665 4.641304 2.663955 4.592824 15 H 4.052167 5.935123 5.590370 2.453230 4.770939 16 H 4.604014 6.016084 4.939967 3.700520 5.556078 17 S 4.804376 5.993296 4.963846 4.209167 5.699634 18 O 4.783119 5.468169 3.949592 4.784524 5.784992 19 O 6.000292 7.357824 6.299041 5.010234 6.850285 11 12 13 14 15 11 C 0.000000 12 H 1.083916 0.000000 13 H 1.083781 1.811200 0.000000 14 C 2.882351 2.681930 3.949610 0.000000 15 H 3.962549 3.710849 5.024595 1.082591 0.000000 16 H 2.706122 2.111777 3.734203 1.085072 1.792958 17 S 3.102546 2.985982 3.796484 2.349105 2.810949 18 O 2.077496 2.207263 2.489972 2.901132 3.730604 19 O 4.146892 3.691772 4.849372 2.942280 3.058064 16 17 18 19 16 H 0.000000 17 S 2.521688 0.000000 18 O 2.876623 1.453938 0.000000 19 O 2.809314 1.427868 2.598323 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010577 0.271626 -0.592886 2 6 0 -2.130417 1.197385 -0.143384 3 6 0 -0.885380 0.815456 0.513782 4 6 0 -0.584629 -0.606435 0.646309 5 6 0 -1.565625 -1.555295 0.124609 6 6 0 -2.718752 -1.139566 -0.451104 7 1 0 -3.947562 0.553012 -1.068181 8 1 0 -2.327809 2.264896 -0.248030 9 1 0 -1.337030 -2.614445 0.236069 10 1 0 -3.457856 -1.848903 -0.823956 11 6 0 0.042882 1.765701 0.851052 12 1 0 0.867253 1.592729 1.533230 13 1 0 -0.066637 2.805190 0.564606 14 6 0 0.631583 -1.044383 1.105622 15 1 0 0.889653 -2.095578 1.125449 16 1 0 1.247181 -0.468776 1.789067 17 16 0 1.983992 -0.168531 -0.603812 18 8 0 1.459387 1.186549 -0.553971 19 8 0 3.254916 -0.651371 -0.167436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113266 0.6908491 0.5919331 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142545 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259785 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055111 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858726 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089169 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852237 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823305 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821418 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801868 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638796 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633169 Mulliken charges: 1 1 C -0.221134 2 C -0.069787 3 C -0.142545 4 C 0.204502 5 C -0.259785 6 C -0.055111 7 H 0.154485 8 H 0.143322 9 H 0.160586 10 H 0.141274 11 C -0.089169 12 H 0.147596 13 H 0.147763 14 C -0.543441 15 H 0.176695 16 H 0.178582 17 S 1.198132 18 O -0.638796 19 O -0.633169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066649 2 C 0.073535 3 C -0.142545 4 C 0.204502 5 C -0.099198 6 C 0.086162 11 C 0.206190 14 C -0.188164 17 S 1.198132 18 O -0.638796 19 O -0.633169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5586 Z= -0.3807 Tot= 2.9000 N-N= 3.373152741216D+02 E-N=-6.031473588678D+02 KE=-3.430471000767D+01 1\1\GINC-CX1-133-1-19\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\20-Feb-2018\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine\\Title Card Required\\0,1\C,-3.0975925519,0.4702259457,-0.3606 179191\C,-2.1187317005,1.2970620047,0.0774888664\C,-0.8409023766,0.784 1065774,0.5590315791\C,-0.6205442738,-0.6581200686,0.5241896778\C,-1.7 082943812,-1.4951866704,0.023213945\C,-2.8844722534,-0.961815269,-0.38 43372921\H,-4.0576998837,0.8483247544,-0.7045079823\H,-2.2564909867,2. 3788156568,0.0955169757\H,-1.5383302095,-2.5710113005,0.0093857764\H,- 3.7016090317,-1.5889900126,-0.7412578782\C,0.1759587259,1.6439236483,0 .8832175734\H,1.0521399305,1.3588766849,1.4541191804\H,0.1052740698,2. 7113174799,0.7092747593\C,0.605078404,-1.2053048815,0.8076983792\H,0.7 955643917,-2.2656280396,0.7007720106\H,1.322346934,-0.7354599454,1.472 6435708\S,1.8315504736,-0.2369768409,-0.946268441\O,1.4030619118,1.132 7166818,-0.7133024859\O,3.1062818176,-0.8294274653,-0.6955336556\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-0.0037278\RMSD=5.852e-09\RMSF=4.167 e-06\Dipole=-1.1024843,0.293586,-0.0090751\PG=C01 [X(C8H8O2S1)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 29.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 16:51:40 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,-3.0975925519,0.4702259457,-0.3606179191 C,0,-2.1187317005,1.2970620047,0.0774888664 C,0,-0.8409023766,0.7841065774,0.5590315791 C,0,-0.6205442738,-0.6581200686,0.5241896778 C,0,-1.7082943812,-1.4951866704,0.023213945 C,0,-2.8844722534,-0.961815269,-0.3843372921 H,0,-4.0576998837,0.8483247544,-0.7045079823 H,0,-2.2564909867,2.3788156568,0.0955169757 H,0,-1.5383302095,-2.5710113005,0.0093857764 H,0,-3.7016090317,-1.5889900126,-0.7412578782 C,0,0.1759587259,1.6439236483,0.8832175734 H,0,1.0521399305,1.3588766849,1.4541191804 H,0,0.1052740698,2.7113174799,0.7092747593 C,0,0.605078404,-1.2053048815,0.8076983792 H,0,0.7955643917,-2.2656280396,0.7007720106 H,0,1.322346934,-0.7354599454,1.4726435708 S,0,1.8315504736,-0.2369768409,-0.946268441 O,0,1.4030619118,1.1327166818,-0.7133024859 O,0,3.1062818176,-0.8294274653,-0.6955336556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.0775 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.3491 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.183 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8779 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.939 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6887 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.999 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.158 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.4916 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.9039 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5122 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.6109 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4952 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6095 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0019 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3789 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6457 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5299 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.0109 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 122.1079 calculate D2E/DX2 analytically ! ! A21 A(3,11,18) 95.8595 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3444 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 82.1019 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 99.0637 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 121.8336 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 122.9912 calculate D2E/DX2 analytically ! ! A27 A(4,14,17) 98.4954 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 111.6119 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 103.7757 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 86.2123 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 96.5934 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 99.4368 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 128.7441 calculate D2E/DX2 analytically ! ! A34 A(11,18,17) 121.9393 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1722 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.4942 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9452 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.3885 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2778 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7711 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6094 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3417 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6953 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 174.0971 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.9436 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -6.5418 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8089 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 172.1304 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -173.1779 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) -0.2387 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 165.2128 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) -5.8185 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,18) -110.3761 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) -22.5959 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) 166.3728 calculate D2E/DX2 analytically ! ! D22 D(4,3,11,18) 61.8153 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5748 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.4553 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -173.5967 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 7.5227 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) -174.6538 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) 28.4332 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,17) -62.5601 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) -1.9225 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) -158.8355 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,17) 110.1712 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.154 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -178.8968 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.9857 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0651 calculate D2E/DX2 analytically ! ! D37 D(3,11,18,17) -56.6363 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) 66.9668 calculate D2E/DX2 analytically ! ! D39 D(13,11,18,17) 179.4852 calculate D2E/DX2 analytically ! ! D40 D(4,14,17,18) 50.6535 calculate D2E/DX2 analytically ! ! D41 D(4,14,17,19) -178.2093 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,18) 176.5074 calculate D2E/DX2 analytically ! ! D43 D(15,14,17,19) -52.3553 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,18) -72.1573 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,19) 58.9799 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) 3.4286 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) -104.2914 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 -3.097593 0.470226 -0.360618 2 6 0 -2.118732 1.297062 0.077489 3 6 0 -0.840902 0.784107 0.559032 4 6 0 -0.620544 -0.658120 0.524190 5 6 0 -1.708294 -1.495187 0.023214 6 6 0 -2.884472 -0.961815 -0.384337 7 1 0 -4.057700 0.848325 -0.704508 8 1 0 -2.256491 2.378816 0.095517 9 1 0 -1.538330 -2.571011 0.009386 10 1 0 -3.701609 -1.588990 -0.741258 11 6 0 0.175959 1.643924 0.883218 12 1 0 1.052140 1.358877 1.454119 13 1 0 0.105274 2.711317 0.709275 14 6 0 0.605078 -1.205305 0.807698 15 1 0 0.795564 -2.265628 0.700772 16 1 0 1.322347 -0.735460 1.472644 17 16 0 1.831550 -0.236977 -0.946268 18 8 0 1.403062 1.132717 -0.713302 19 8 0 3.106282 -0.829427 -0.695534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354165 0.000000 3 C 2.457016 1.458717 0.000000 4 C 2.862135 2.503367 1.459380 0.000000 5 C 2.437278 2.822775 2.496928 1.461115 0.000000 6 C 1.448007 2.429438 2.848573 2.458256 1.354244 7 H 1.087670 2.138336 3.456652 3.948812 3.397253 8 H 2.135000 1.090639 2.182163 3.476070 3.913265 9 H 3.437634 3.911968 3.470639 2.183233 1.089256 10 H 2.179471 3.391923 3.937764 3.458444 2.136942 11 C 3.693350 2.456647 1.370543 2.462260 3.760855 12 H 4.615544 3.457363 2.171440 2.780453 4.220565 13 H 4.052841 2.710253 2.152200 3.451692 4.631888 14 C 4.228728 3.770171 2.471933 1.371838 2.459907 15 H 4.875256 4.644821 3.463957 2.149564 2.705915 16 H 4.934612 4.233040 2.797037 2.163417 3.444244 17 S 5.013938 4.359597 3.232730 2.890048 3.879883 18 O 4.562803 3.613224 2.603025 2.972115 4.138704 19 O 6.347387 5.693882 4.444962 3.925086 4.913245 6 7 8 9 10 6 C 0.000000 7 H 2.180729 0.000000 8 H 3.432847 2.495355 0.000000 9 H 2.134626 4.306823 5.002395 0.000000 10 H 1.090162 2.463464 4.304886 2.491507 0.000000 11 C 4.214595 4.591047 2.660329 4.633362 5.303412 12 H 4.925693 5.570529 3.719289 4.923597 6.008971 13 H 4.860707 4.774922 2.462761 5.576224 5.923601 14 C 3.695565 5.314665 4.641304 2.663955 4.592824 15 H 4.052167 5.935123 5.590370 2.453230 4.770939 16 H 4.604014 6.016084 4.939967 3.700520 5.556078 17 S 4.804376 5.993296 4.963846 4.209167 5.699634 18 O 4.783119 5.468169 3.949592 4.784524 5.784992 19 O 6.000292 7.357824 6.299041 5.010234 6.850285 11 12 13 14 15 11 C 0.000000 12 H 1.083916 0.000000 13 H 1.083781 1.811200 0.000000 14 C 2.882351 2.681930 3.949610 0.000000 15 H 3.962549 3.710849 5.024595 1.082591 0.000000 16 H 2.706122 2.111777 3.734203 1.085072 1.792958 17 S 3.102546 2.985982 3.796484 2.349105 2.810949 18 O 2.077496 2.207263 2.489972 2.901132 3.730604 19 O 4.146892 3.691772 4.849372 2.942280 3.058064 16 17 18 19 16 H 0.000000 17 S 2.521688 0.000000 18 O 2.876623 1.453938 0.000000 19 O 2.809314 1.427868 2.598323 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010577 0.271626 -0.592886 2 6 0 -2.130417 1.197385 -0.143384 3 6 0 -0.885380 0.815456 0.513782 4 6 0 -0.584629 -0.606435 0.646309 5 6 0 -1.565625 -1.555295 0.124609 6 6 0 -2.718752 -1.139566 -0.451104 7 1 0 -3.947562 0.553012 -1.068181 8 1 0 -2.327809 2.264896 -0.248030 9 1 0 -1.337030 -2.614445 0.236069 10 1 0 -3.457856 -1.848903 -0.823956 11 6 0 0.042882 1.765701 0.851052 12 1 0 0.867253 1.592729 1.533230 13 1 0 -0.066637 2.805190 0.564606 14 6 0 0.631583 -1.044383 1.105622 15 1 0 0.889653 -2.095578 1.125449 16 1 0 1.247181 -0.468776 1.789067 17 16 0 1.983992 -0.168531 -0.603812 18 8 0 1.459387 1.186549 -0.553971 19 8 0 3.254916 -0.651371 -0.167436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113266 0.6908491 0.5919331 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 337.3152741216 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) = -0.372778010870E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142545 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259785 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055111 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858726 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089169 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852237 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823305 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821418 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801868 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638796 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633169 Mulliken charges: 1 1 C -0.221134 2 C -0.069787 3 C -0.142545 4 C 0.204502 5 C -0.259785 6 C -0.055111 7 H 0.154485 8 H 0.143322 9 H 0.160586 10 H 0.141274 11 C -0.089169 12 H 0.147596 13 H 0.147763 14 C -0.543441 15 H 0.176695 16 H 0.178582 17 S 1.198132 18 O -0.638796 19 O -0.633169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066649 2 C 0.073535 3 C -0.142545 4 C 0.204502 5 C -0.099198 6 C 0.086162 11 C 0.206190 14 C -0.188164 17 S 1.198132 18 O -0.638796 19 O -0.633169 APT charges: 1 1 C -0.438956 2 C 0.039164 3 C -0.430116 4 C 0.488907 5 C -0.407772 6 C 0.118552 7 H 0.201002 8 H 0.161254 9 H 0.183924 10 H 0.172898 11 C 0.039346 12 H 0.129426 13 H 0.185738 14 C -0.885532 15 H 0.227724 16 H 0.186808 17 S 1.399815 18 O -0.536334 19 O -0.835865 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237954 2 C 0.200419 3 C -0.430116 4 C 0.488907 5 C -0.223848 6 C 0.291450 11 C 0.354509 14 C -0.471001 17 S 1.399815 18 O -0.536334 19 O -0.835865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5586 Z= -0.3807 Tot= 2.9000 N-N= 3.373152741216D+02 E-N=-6.031473588748D+02 KE=-3.430471000883D+01 Exact polarizability: 159.966 -11.122 117.257 17.457 0.060 47.188 Approx polarizability: 127.257 -14.941 106.600 18.813 -1.836 37.925 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 --- -351.6150 -1.5383 -0.6683 -0.4606 0.0703 0.4903 Low frequencies --- 1.1641 66.1092 96.0020 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2690744 37.4077141 41.2778476 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 -- -351.6150 66.1092 96.0020 Red. masses -- 7.2545 7.5114 5.8486 Frc consts -- 0.5284 0.0193 0.0318 IR Inten -- 33.3515 3.0358 0.9195 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 8 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 13 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 14 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 15 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 16 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7687 158.3513 218.2902 Red. masses -- 4.9991 13.1340 5.5482 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9407 6.9534 38.8227 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 7 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 8 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.02 0.06 0.21 10 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 13 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 14 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 15 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 16 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2632 291.8080 303.9828 Red. masses -- 3.7028 10.5498 10.8879 Frc consts -- 0.1249 0.5293 0.5928 IR Inten -- 8.2964 42.1495 109.5396 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 2 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 5 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 6 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 7 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 8 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 9 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 10 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 13 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 14 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 15 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 16 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 17 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 18 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 19 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0441 419.6454 436.5484 Red. masses -- 2.7377 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6036 4.4521 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 8 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 9 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 10 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 11 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 12 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.08 0.06 13 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 14 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 15 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 16 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 17 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 18 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 19 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 448.2591 489.3940 558.2122 Red. masses -- 2.8239 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2447 IR Inten -- 7.6100 0.5118 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 8 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 10 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 12 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 13 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 14 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 15 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 16 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 707.5496 712.6824 747.4989 Red. masses -- 1.4213 1.7275 1.1258 Frc consts -- 0.4192 0.5170 0.3706 IR Inten -- 21.3599 0.7051 7.5402 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 4 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 -0.03 0.00 0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 7 1 -0.02 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 8 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 10 1 -0.08 0.01 0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 13 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 14 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 15 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 16 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7921 822.3749 855.4583 Red. masses -- 1.2854 5.2313 2.8852 Frc consts -- 0.5016 2.0845 1.2440 IR Inten -- 51.7162 5.3820 28.6133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 7 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 8 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 10 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 12 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 13 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 14 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 15 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 16 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 18 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.3541 897.8426 945.4748 Red. masses -- 4.4558 1.6005 1.5382 Frc consts -- 2.0952 0.7602 0.8102 IR Inten -- 84.3043 16.3260 6.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 2 6 0.06 -0.09 0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 3 6 0.04 -0.06 -0.05 -0.03 0.00 0.06 0.02 0.00 0.01 4 6 -0.02 0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 5 6 0.06 0.12 -0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 6 6 0.04 0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 7 1 0.21 0.10 -0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 8 1 0.25 -0.07 -0.09 -0.22 0.00 0.42 -0.10 0.04 0.12 9 1 -0.03 0.13 0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 10 1 0.08 -0.06 0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 11 6 -0.06 -0.11 -0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 12 1 0.05 -0.10 -0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 13 1 0.05 -0.17 -0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 14 6 -0.10 0.07 -0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 15 1 -0.03 0.09 -0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 16 1 0.14 0.12 -0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 17 16 0.01 0.09 0.05 0.00 0.02 0.01 0.00 0.01 0.00 18 8 0.10 -0.29 0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 19 8 -0.19 0.09 -0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6345 962.5805 985.6926 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0092 1.4696 3.7749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 7 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 8 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 13 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 14 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 15 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 16 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5426 1058.0236 1106.3648 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5269 19.8592 4.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 8 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 10 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 12 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 13 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 14 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 15 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 16 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9195 1178.5438 1194.4468 Red. masses -- 1.3700 11.5533 1.0587 Frc consts -- 1.0991 9.4547 0.8900 IR Inten -- 11.9821 266.7515 1.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 8 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 10 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 12 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 13 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 14 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 15 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 16 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 17 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4418 1301.9230 1322.5809 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0061 27.1099 23.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 7 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 8 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 13 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 14 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 15 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 16 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6666 1382.1739 1448.0875 Red. masses -- 1.9047 1.9546 6.5211 Frc consts -- 2.0746 2.2000 8.0568 IR Inten -- 7.2011 14.5264 16.7471 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 8 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 9 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 10 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 11 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 12 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 13 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 14 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 15 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 16 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7247 1651.0850 1658.8434 Red. masses -- 8.3357 9.6260 9.8552 Frc consts -- 12.1479 15.4609 15.9781 IR Inten -- 140.3038 98.4474 18.1264 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 7 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 8 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 10 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 13 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 14 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 15 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 16 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.3093 2707.7533 2709.9367 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0377 4.7355 4.7332 IR Inten -- 48.6636 34.8105 63.6152 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 9 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 10 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 0.01 -0.01 0.01 12 1 -0.01 -0.01 0.01 -0.59 0.08 -0.49 -0.08 0.01 -0.07 13 1 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 0.09 -0.02 14 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 0.07 0.04 15 1 0.00 -0.02 0.00 -0.02 0.07 0.00 0.16 -0.52 0.03 16 1 0.02 -0.01 -0.01 0.07 0.06 0.07 -0.49 -0.40 -0.53 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8981 2746.8375 2756.4948 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5761 50.1842 71.8122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 8 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 16 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2182 2765.5654 2776.0077 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1387 209.4725 111.9954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 8 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 13 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 14 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 15 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 16 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.288982612.352333048.89367 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00494 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01133 0.69085 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.13 155.05 227.83 314.07 (Kelvin) 344.25 419.85 437.36 500.76 603.78 628.09 644.94 704.13 803.14 1018.00 1025.39 1075.48 1170.86 1183.21 1230.81 1285.34 1291.79 1360.33 1374.94 1384.94 1418.19 1497.11 1522.26 1591.81 1678.93 1695.66 1718.54 1829.32 1873.17 1902.90 1956.25 1988.64 2083.47 2262.80 2375.54 2386.70 2495.28 3895.85 3898.99 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856812D-44 -44.067114 -101.468281 Total V=0 0.400056D+17 16.602120 38.227795 Vib (Bot) 0.104586D-57 -57.980528 -133.505100 Vib (Bot) 1 0.312133D+01 0.494340 1.138259 Vib (Bot) 2 0.213937D+01 0.330285 0.760509 Vib (Bot) 3 0.190137D+01 0.279066 0.642574 Vib (Bot) 4 0.127733D+01 0.106305 0.244776 Vib (Bot) 5 0.906798D+00 -0.042490 -0.097836 Vib (Bot) 6 0.819794D+00 -0.086295 -0.198702 Vib (Bot) 7 0.654692D+00 -0.183963 -0.423590 Vib (Bot) 8 0.624207D+00 -0.204671 -0.471272 Vib (Bot) 9 0.530776D+00 -0.275089 -0.633416 Vib (Bot) 10 0.418537D+00 -0.378267 -0.870991 Vib (Bot) 11 0.397081D+00 -0.401121 -0.923615 Vib (Bot) 12 0.383103D+00 -0.416685 -0.959452 Vib (Bot) 13 0.338978D+00 -0.469829 -1.081821 Vib (Bot) 14 0.278914D+00 -0.554530 -1.276853 Vib (V=0) 0.488322D+03 2.688707 6.190976 Vib (V=0) 1 0.366112D+01 0.563614 1.297770 Vib (V=0) 2 0.269702D+01 0.430884 0.992146 Vib (V=0) 3 0.246601D+01 0.391995 0.902602 Vib (V=0) 4 0.187171D+01 0.272238 0.626852 Vib (V=0) 5 0.153551D+01 0.186253 0.428863 Vib (V=0) 6 0.146024D+01 0.164425 0.378601 Vib (V=0) 7 0.132378D+01 0.121817 0.280495 Vib (V=0) 8 0.129977D+01 0.113867 0.262189 Vib (V=0) 9 0.122919D+01 0.089620 0.206358 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113849D+01 0.056330 0.129705 Vib (V=0) 12 0.112990D+01 0.053038 0.122125 Vib (V=0) 13 0.110407D+01 0.042998 0.099007 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956973D+06 5.980900 13.771530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004957 -0.000007037 -0.000004329 2 6 0.000008687 0.000004493 0.000003247 3 6 -0.000000483 0.000005762 -0.000000682 4 6 -0.000010227 -0.000000839 -0.000001252 5 6 0.000014609 -0.000003416 0.000004995 6 6 -0.000011192 0.000007000 -0.000003944 7 1 -0.000000352 -0.000000057 0.000000458 8 1 -0.000000153 0.000000127 0.000000959 9 1 0.000000471 0.000000105 -0.000000081 10 1 -0.000000447 0.000000053 0.000000223 11 6 -0.000001451 -0.000003107 -0.000006356 12 1 -0.000001240 -0.000001411 -0.000000771 13 1 0.000000815 0.000000405 0.000001298 14 6 0.000007117 0.000000595 -0.000001109 15 1 -0.000000249 -0.000000090 0.000000473 16 1 0.000001992 -0.000002416 0.000002542 17 16 -0.000006002 -0.000002590 0.000002993 18 8 0.000000936 -0.000000789 0.000003127 19 8 0.000002128 0.000003213 -0.000001792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014609 RMS 0.000004168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012814 RMS 0.000002207 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 --- -0.02671 0.00293 0.00636 0.00849 0.01084 Eigenvalues --- 0.01255 0.01589 0.01883 0.02046 0.02171 Eigenvalues --- 0.02279 0.02373 0.02423 0.02886 0.03047 Eigenvalues --- 0.03226 0.03927 0.04593 0.04706 0.05516 Eigenvalues --- 0.05718 0.05927 0.06532 0.07017 0.10319 Eigenvalues --- 0.10940 0.11007 0.11114 0.11246 0.14343 Eigenvalues --- 0.14807 0.15019 0.16421 0.25915 0.25979 Eigenvalues --- 0.26167 0.26246 0.27269 0.27555 0.27791 Eigenvalues --- 0.28035 0.32282 0.36419 0.39745 0.42074 Eigenvalues --- 0.44609 0.51094 0.61545 0.63328 0.64083 Eigenvalues --- 0.70800 Eigenvectors required to have negative eigenvalues: R15 R18 D20 D28 D17 1 -0.71396 -0.48724 -0.21613 0.19366 -0.18163 D31 A23 R19 A30 R7 1 0.16437 0.14188 0.10598 0.09741 0.08544 Angle between quadratic step and forces= 73.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006065 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 2.55900 0.00001 0.00000 0.00001 0.00001 2.55901 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 0.00000 0.00000 0.00002 0.00002 2.75785 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R9 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R10 2.55915 0.00001 0.00000 0.00002 0.00002 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92590 0.00000 0.00000 0.00012 0.00012 3.92602 R16 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R18 4.43916 0.00000 0.00000 0.00005 0.00005 4.43921 R19 2.74754 0.00000 0.00000 -0.00002 -0.00002 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10298 0.00000 0.00000 0.00001 0.00001 2.10299 A9 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A12 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A20 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A21 1.67306 0.00000 0.00000 -0.00002 -0.00002 1.67305 A22 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A23 1.43295 0.00000 0.00000 -0.00006 -0.00006 1.43289 A24 1.72899 0.00000 0.00000 0.00004 0.00004 1.72903 A25 2.12640 0.00000 0.00000 -0.00001 -0.00001 2.12638 A26 2.14660 0.00000 0.00000 0.00004 0.00004 2.14664 A27 1.71907 0.00000 0.00000 -0.00004 -0.00004 1.71902 A28 1.94799 0.00000 0.00000 -0.00002 -0.00002 1.94797 A29 1.81123 0.00000 0.00000 0.00000 0.00000 1.81122 A30 1.50469 0.00000 0.00000 0.00004 0.00004 1.50473 A31 1.68587 0.00000 0.00000 0.00000 0.00000 1.68587 A32 1.73550 0.00000 0.00000 0.00010 0.00010 1.73560 A33 2.24701 0.00000 0.00000 -0.00004 -0.00004 2.24697 A34 2.12824 0.00000 0.00000 -0.00001 -0.00001 2.12823 D1 -0.02046 0.00000 0.00000 0.00003 0.00003 -0.02043 D2 3.13276 0.00000 0.00000 0.00004 0.00004 3.13280 D3 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D4 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13760 0.00000 0.00000 -0.00001 -0.00001 3.13759 D7 3.13478 0.00000 0.00000 0.00003 0.00003 3.13481 D8 -0.00596 0.00000 0.00000 0.00002 0.00002 -0.00595 D9 0.02959 0.00000 0.00000 -0.00006 -0.00006 0.02953 D10 3.03857 0.00000 0.00000 -0.00005 -0.00005 3.03852 D11 -3.12315 0.00000 0.00000 -0.00006 -0.00006 -3.12322 D12 -0.11418 0.00000 0.00000 -0.00005 -0.00005 -0.11423 D13 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 3.00424 0.00000 0.00000 0.00002 0.00002 3.00427 D15 -3.02253 0.00000 0.00000 0.00004 0.00004 -3.02249 D16 -0.00417 0.00000 0.00000 0.00001 0.00001 -0.00415 D17 2.88351 0.00000 0.00000 0.00008 0.00008 2.88359 D18 -0.10155 0.00000 0.00000 0.00004 0.00004 -0.10151 D19 -1.92643 0.00000 0.00000 0.00000 0.00000 -1.92643 D20 -0.39437 0.00000 0.00000 0.00009 0.00009 -0.39428 D21 2.90375 0.00000 0.00000 0.00005 0.00005 2.90380 D22 1.07888 0.00000 0.00000 0.00001 0.00001 1.07889 D23 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D24 -3.13209 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D25 -3.02983 0.00000 0.00000 0.00001 0.00001 -3.02983 D26 0.13130 0.00000 0.00000 0.00000 0.00000 0.13130 D27 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D28 0.49625 0.00000 0.00000 -0.00003 -0.00003 0.49622 D29 -1.09188 0.00000 0.00000 -0.00006 -0.00006 -1.09194 D30 -0.03355 0.00000 0.00000 -0.00003 -0.00003 -0.03359 D31 -2.77220 0.00000 0.00000 -0.00005 -0.00005 -2.77225 D32 1.92285 0.00000 0.00000 -0.00008 -0.00008 1.92277 D33 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D34 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D35 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D36 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D37 -0.98849 0.00000 0.00000 0.00004 0.00004 -0.98845 D38 1.16879 0.00000 0.00000 0.00002 0.00002 1.16881 D39 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D40 0.88407 0.00000 0.00000 0.00006 0.00006 0.88413 D41 -3.11034 0.00000 0.00000 0.00005 0.00005 -3.11029 D42 3.08064 0.00000 0.00000 0.00003 0.00003 3.08066 D43 -0.91377 0.00000 0.00000 0.00001 0.00001 -0.91376 D44 -1.25938 0.00000 0.00000 0.00001 0.00001 -1.25937 D45 1.02939 0.00000 0.00000 0.00000 0.00000 1.02939 D46 0.05984 0.00000 0.00000 -0.00007 -0.00007 0.05978 D47 -1.82023 -0.00001 0.00000 -0.00019 -0.00019 -1.82042 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.195022D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,18) 2.0775 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0826 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0851 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3491 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.183 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8779 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6887 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.158 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.4916 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.9039 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.6109 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4952 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0019 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3789 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6457 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5299 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.0109 -DE/DX = 0.0 ! ! A20 A(3,11,13) 122.1079 -DE/DX = 0.0 ! ! A21 A(3,11,18) 95.8595 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3444 -DE/DX = 0.0 ! ! A23 A(12,11,18) 82.1019 -DE/DX = 0.0 ! ! A24 A(13,11,18) 99.0637 -DE/DX = 0.0 ! ! A25 A(4,14,15) 121.8336 -DE/DX = 0.0 ! ! A26 A(4,14,16) 122.9912 -DE/DX = 0.0 ! ! A27 A(4,14,17) 98.4954 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.6119 -DE/DX = 0.0 ! ! A29 A(15,14,17) 103.7757 -DE/DX = 0.0 ! ! A30 A(16,14,17) 86.2123 -DE/DX = 0.0 ! ! A31 A(14,17,18) 96.5934 -DE/DX = 0.0 ! ! A32 A(14,17,19) 99.4368 -DE/DX = 0.0 ! ! A33 A(18,17,19) 128.7441 -DE/DX = 0.0 ! ! A34 A(11,18,17) 121.9393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1722 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4942 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9452 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.3885 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2778 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7711 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6094 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3417 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6953 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 174.0971 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9436 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -6.5418 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8089 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 172.1304 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -173.1779 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) -0.2387 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 165.2128 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) -5.8185 -DE/DX = 0.0 ! ! D19 D(2,3,11,18) -110.3761 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) -22.5959 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) 166.3728 -DE/DX = 0.0 ! ! D22 D(4,3,11,18) 61.8153 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5748 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4553 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.5967 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 7.5227 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) -174.6538 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) 28.4332 -DE/DX = 0.0 ! ! D29 D(3,4,14,17) -62.5601 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) -1.9225 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) -158.8355 -DE/DX = 0.0 ! ! D32 D(5,4,14,17) 110.1712 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.154 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -178.8968 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.9857 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0651 -DE/DX = 0.0 ! ! D37 D(3,11,18,17) -56.6363 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) 66.9668 -DE/DX = 0.0 ! ! D39 D(13,11,18,17) 179.4852 -DE/DX = 0.0 ! ! D40 D(4,14,17,18) 50.6535 -DE/DX = 0.0 ! ! D41 D(4,14,17,19) -178.2093 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) 176.5074 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) -52.3553 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) -72.1573 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) 58.9799 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) 3.4286 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 16:51:43 2018.