Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040006/Gau-36693.inp" -scrdir="/home/scan-user-1/run/10040006/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 36694. 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 2-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.416358.cx1/rwf ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity ----------------------------------------------------- 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=2,116=1,140=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=1,116=1,135=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 3.34939 0.33262 -0.08401 C 2.24094 1.16114 -0.26859 C 0.96013 0.60805 -0.39462 C 0.78609 -0.78846 -0.33466 C 1.9057 -1.61304 -0.13046 C 3.17879 -1.05437 -0.00876 H 0.02869 2.48739 -0.25637 H 4.34403 0.7652 0.00677 H 2.37339 2.24168 -0.31249 C -0.16373 1.43123 -0.53355 C -0.48125 -1.3558 -0.51346 H 1.78248 -2.69298 -0.0748 H 4.04244 -1.70036 0.1439 H -0.5826 -0.69438 -1.40272 H -0.54214 0.75587 -1.32489 H -0.53319 -2.3965 -0.14288 S -2.26218 -0.05104 0.42775 O -1.61328 0.9216 0.85354 O -3.17238 -0.42205 -0.29773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1087 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.107 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.07 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.4 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.2444 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.2217 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8994 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0464 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0533 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2327 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8254 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9418 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0393 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7146 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2079 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3043 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5429 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1287 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2995 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9615 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7372 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.215 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9105 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8745 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.3263 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 89.2337 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.5419 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 145.0 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 100.8672 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 95.1313 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 86.7695 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 112.3999 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 113.6622 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 145.36 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 85.5654 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 110.2013 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 99.9139 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 98.9099 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 146.008 calculate D2E/DX2 analytically ! ! A34 A(10,18,17) 109.1669 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7576 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.1124 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5829 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5471 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6159 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.47 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7246 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1894 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0361 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.7709 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8338 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.0989 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8204 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.3976 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9485 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8334 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -15.8246 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 136.5969 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -128.2102 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 161.9288 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -45.6496 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 49.5432 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9637 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.536 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.2618 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.2384 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 47.2806 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -162.4881 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -36.4453 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -130.9227 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 19.3086 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 145.3513 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2499 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.6641 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.7513 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1627 calculate D2E/DX2 analytically ! ! D37 D(3,10,18,17) -82.0572 calculate D2E/DX2 analytically ! ! D38 D(7,10,18,17) 157.7765 calculate D2E/DX2 analytically ! ! D39 D(15,10,18,17) 9.0492 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,18) 2.1344 calculate D2E/DX2 analytically ! ! D41 D(4,11,17,19) 153.7003 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,18) -82.3744 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,19) 69.1915 calculate D2E/DX2 analytically ! ! D44 D(16,11,17,18) 129.3307 calculate D2E/DX2 analytically ! ! D45 D(16,11,17,19) -79.1034 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,10) 40.7292 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,10) -81.9835 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 3.349388 0.332621 -0.084012 2 6 0 2.240936 1.161143 -0.268587 3 6 0 0.960134 0.608051 -0.394625 4 6 0 0.786094 -0.788456 -0.334661 5 6 0 1.905697 -1.613038 -0.130460 6 6 0 3.178794 -1.054373 -0.008758 7 1 0 0.028693 2.487388 -0.256367 8 1 0 4.344029 0.765205 0.006767 9 1 0 2.373392 2.241678 -0.312492 10 6 0 -0.163733 1.431230 -0.533546 11 6 0 -0.481245 -1.355803 -0.513458 12 1 0 1.782475 -2.692982 -0.074797 13 1 0 4.042442 -1.700356 0.143895 14 1 0 -0.582603 -0.694383 -1.402725 15 1 0 -0.542143 0.755866 -1.324889 16 1 0 -0.533190 -2.396505 -0.142875 17 16 0 -2.262179 -0.051042 0.427751 18 8 0 -1.613276 0.921604 0.853540 19 8 0 -3.172382 -0.422051 -0.297730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396131 0.000000 3 C 2.425052 1.400803 0.000000 4 C 2.808935 2.433489 1.408587 0.000000 5 C 2.423219 2.797775 2.428396 1.405398 0.000000 6 C 1.399471 2.419835 2.799107 2.429390 1.395598 7 H 3.962290 2.579359 2.102048 3.363174 4.511373 8 H 1.088430 2.157681 3.411240 3.897350 3.408861 9 H 2.156217 1.089508 2.161662 3.420777 3.887250 10 C 3.708240 2.434252 1.400000 2.422547 3.703051 11 C 4.208200 3.715541 2.438938 1.400000 2.431122 12 H 3.407283 3.886132 3.416922 2.165069 1.088375 13 H 2.159922 3.406427 3.888363 3.415315 2.156055 14 H 4.272505 3.563933 2.256688 1.738661 2.941806 15 H 4.106449 3.004256 1.773155 2.264883 3.609749 16 H 4.746157 4.513140 3.364632 2.088807 2.561669 17 S 5.647901 4.715117 3.390282 3.227541 4.485825 18 O 5.084677 4.021380 2.877268 3.176965 4.447003 19 O 6.568767 5.640157 4.260070 3.975570 5.218556 6 7 8 9 10 6 C 0.000000 7 H 4.746422 0.000000 8 H 2.160759 4.653738 0.000000 9 H 3.406593 2.358206 2.483004 0.000000 10 C 4.198346 1.108750 4.588621 2.672582 0.000000 11 C 3.706949 3.885389 5.296469 4.596869 2.805132 12 H 2.153859 5.472198 4.304331 4.975596 4.583372 13 H 1.089259 5.814430 2.487720 4.305072 5.287501 14 H 4.027511 3.436784 5.328112 4.306620 2.334342 15 H 4.342182 2.113234 5.064393 3.425336 1.107038 16 H 3.949447 4.917418 5.814299 5.476288 3.865317 17 S 5.549902 3.487082 6.669744 5.224275 2.743119 18 O 5.254710 2.525793 6.019217 4.358411 2.070000 19 O 6.389114 4.325902 7.615690 6.152340 3.541501 11 12 13 14 15 11 C 0.000000 12 H 2.665503 0.000000 13 H 4.584166 2.478020 0.000000 14 H 1.112899 3.369182 4.979464 0.000000 15 H 2.263023 4.342941 5.404514 1.452900 0.000000 16 H 1.105934 2.335560 4.637162 2.118226 3.366701 17 S 2.400000 4.857122 6.522965 2.566224 2.584835 18 O 2.887344 5.045609 6.274187 2.960478 2.433176 19 O 2.856685 5.455038 7.340490 2.828804 3.059527 16 17 18 19 16 H 0.000000 17 S 2.969211 0.000000 18 O 3.628949 1.244353 0.000000 19 O 3.299664 1.221654 2.358314 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 -3.241644 0.554340 -0.167993 2 6 0 -2.110836 1.319739 0.122903 3 6 0 -0.867484 0.700474 0.304117 4 6 0 -0.753843 -0.699073 0.192448 5 6 0 -1.894314 -1.459176 -0.118538 6 6 0 -3.130012 -0.834906 -0.294694 7 1 0 0.155766 2.536649 0.309293 8 1 0 -4.207522 1.038007 -0.301503 9 1 0 -2.196404 2.402624 0.206960 10 6 0 0.281407 1.461711 0.550223 11 6 0 0.472017 -1.334125 0.424777 12 1 0 -1.817161 -2.540531 -0.214871 13 1 0 -4.010525 -1.431334 -0.530180 14 1 0 0.545580 -0.716296 1.347501 15 1 0 0.576486 0.736199 1.332587 16 1 0 0.500329 -2.359650 0.011754 17 16 0 2.367927 -0.078779 -0.343098 18 8 0 1.793071 0.941160 -0.764615 19 8 0 3.211287 -0.523548 0.420685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6078668 0.6111172 0.5250515 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6480043631 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) = 0.199506176082 A.U. after 20 cycles NFock= 19 Conv=0.98D-08 -V/T= 1.0057 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=1.80D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=5.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.55D-03 Max=2.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.14D-04 Max=5.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.14D-04 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.87D-05 Max=4.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.20D-05 Max=1.17D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.18D-06 Max=4.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.09D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=3.01D-07 Max=3.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=7.20D-08 Max=7.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 4 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.87D-09 Max=2.67D-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 -- -1.31531 -1.23068 -1.12523 -1.03283 -0.98769 Alpha occ. eigenvalues -- -0.87706 -0.84881 -0.76485 -0.71019 -0.68395 Alpha occ. eigenvalues -- -0.64547 -0.62082 -0.61324 -0.59459 -0.56521 Alpha occ. eigenvalues -- -0.53411 -0.52149 -0.50631 -0.50266 -0.49483 Alpha occ. eigenvalues -- -0.48376 -0.47642 -0.46181 -0.43856 -0.42629 Alpha occ. eigenvalues -- -0.37700 -0.36774 -0.31274 -0.28386 Alpha virt. eigenvalues -- -0.04323 0.02181 0.02921 0.05333 0.06992 Alpha virt. eigenvalues -- 0.10134 0.13695 0.15249 0.16727 0.17758 Alpha virt. eigenvalues -- 0.18009 0.18063 0.18819 0.19274 0.19803 Alpha virt. eigenvalues -- 0.20487 0.21490 0.21734 0.22524 0.22874 Alpha virt. eigenvalues -- 0.23252 0.23950 0.24287 0.43160 0.43237 Alpha virt. eigenvalues -- 0.45720 0.47173 0.48237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.081685 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.186270 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.868324 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242986 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.076097 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 0.820822 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850166 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861404 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.177618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.585950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844465 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861239 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807519 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818951 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811625 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810477 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.519818 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.560393 Mulliken charges: 1 1 C -0.214190 2 C -0.081685 3 C -0.186270 4 C 0.131676 5 C -0.242986 6 C -0.076097 7 H 0.179178 8 H 0.149834 9 H 0.138596 10 C -0.177618 11 C -0.585950 12 H 0.155535 13 H 0.138761 14 H 0.192481 15 H 0.181049 16 H 0.188375 17 S 1.189523 18 O -0.519818 19 O -0.560393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064356 2 C 0.056911 3 C -0.186270 4 C 0.131676 5 C -0.087451 6 C 0.062664 10 C 0.182609 11 C -0.205094 17 S 1.189523 18 O -0.519818 19 O -0.560393 APT charges: 1 1 C -0.214190 2 C -0.081685 3 C -0.186270 4 C 0.131676 5 C -0.242986 6 C -0.076097 7 H 0.179178 8 H 0.149834 9 H 0.138596 10 C -0.177618 11 C -0.585950 12 H 0.155535 13 H 0.138761 14 H 0.192481 15 H 0.181049 16 H 0.188375 17 S 1.189523 18 O -0.519818 19 O -0.560393 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064356 2 C 0.056911 3 C -0.186270 4 C 0.131676 5 C -0.087451 6 C 0.062664 10 C 0.182609 11 C -0.205094 17 S 1.189523 18 O -0.519818 19 O -0.560393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0509 Y= 0.9966 Z= -0.1666 Tot= 1.4579 N-N= 3.396480043631D+02 E-N=-6.063533444008D+02 KE=-3.493660841152D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 144.192 -12.512 114.008 11.105 -1.320 29.849 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 -0.013881795 0.040967329 -0.004571720 2 6 0.056487749 -0.003436292 0.016266549 3 6 0.006239142 0.030213180 0.022375896 4 6 -0.002040646 -0.032344005 0.022010442 5 6 0.055558615 -0.007695538 0.016789289 6 6 -0.024606036 -0.035515247 -0.000665878 7 1 -0.026356027 -0.011691096 -0.011315207 8 1 -0.000283613 -0.000423724 -0.000861699 9 1 0.000256933 -0.000259770 -0.000426478 10 6 0.041593032 0.002256768 -0.005570812 11 6 0.034908857 0.002541715 0.003075546 12 1 -0.000222521 0.000293805 -0.000226919 13 1 0.000257173 0.000144586 -0.000820110 14 1 -0.057712331 -0.030687007 -0.020316542 15 1 -0.052669327 0.037875098 -0.014769070 16 1 -0.021836172 0.015469484 -0.019818794 17 16 0.067232644 -0.096457842 0.075924951 18 8 0.141263459 0.184321401 0.079634770 19 8 -0.204189136 -0.095572843 -0.156714214 ------------------------------------------------------------------- Cartesian Forces: Max 0.204189136 RMS 0.056672598 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.274222470 RMS 0.041098576 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 --- -0.05267 0.00201 0.00392 0.00658 0.00833 Eigenvalues --- 0.00994 0.01128 0.01358 0.01986 0.02094 Eigenvalues --- 0.02271 0.02392 0.02539 0.02624 0.02826 Eigenvalues --- 0.03078 0.03347 0.03811 0.05117 0.06364 Eigenvalues --- 0.09518 0.10131 0.10441 0.10934 0.11136 Eigenvalues --- 0.11230 0.11441 0.13556 0.15309 0.15903 Eigenvalues --- 0.17022 0.18885 0.19540 0.22774 0.24148 Eigenvalues --- 0.25056 0.25158 0.26431 0.26449 0.27708 Eigenvalues --- 0.28134 0.35191 0.42590 0.48423 0.52770 Eigenvalues --- 0.53848 0.61120 0.62343 0.73240 0.89681 Eigenvalues --- 1.07764 Eigenvectors required to have negative eigenvalues: R15 R18 A29 D30 D27 1 0.66488 0.50830 -0.19148 -0.17753 -0.16696 A34 D40 D18 A24 D21 1 -0.16017 -0.14532 0.13030 -0.12870 0.11381 RFO step: Lambda0=2.061869781D-04 Lambda=-1.81292629D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.04717998 RMS(Int)= 0.00236017 Iteration 2 RMS(Cart)= 0.00185019 RMS(Int)= 0.00121742 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00121741 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63831 -0.02326 0.00000 -0.03453 -0.03454 2.60377 R2 2.64462 0.02776 0.00000 0.03450 0.03451 2.67912 R3 2.05684 -0.00050 0.00000 -0.00024 -0.00024 2.05660 R4 2.64713 0.03953 0.00000 0.04106 0.04105 2.68819 R5 2.05887 -0.00021 0.00000 0.00001 0.00001 2.05889 R6 2.66184 0.06576 0.00000 0.03885 0.03895 2.70080 R7 2.64562 0.04054 0.00000 0.00128 0.00128 2.64690 R8 2.65582 0.03938 0.00000 0.04095 0.04096 2.69678 R9 2.64562 0.05646 0.00000 0.00819 0.00826 2.65388 R10 2.63730 -0.02147 0.00000 -0.03366 -0.03366 2.60364 R11 2.05673 -0.00028 0.00000 0.00035 0.00035 2.05708 R12 2.05840 0.00000 0.00000 0.00057 0.00057 2.05897 R13 2.09523 -0.01854 0.00000 -0.02799 -0.02799 2.06724 R14 2.09200 0.00545 0.00000 -0.00406 -0.00406 2.08794 R15 3.91173 -0.00381 0.00000 0.00910 0.00867 3.92041 R16 2.10307 0.00325 0.00000 -0.00772 -0.00772 2.09535 R17 2.08991 -0.02017 0.00000 -0.02999 -0.02999 2.05992 R18 4.53534 -0.00024 0.00000 0.00828 0.00853 4.54387 R19 2.35149 0.24243 0.00000 0.13437 0.13440 2.48589 R20 2.30859 0.27422 0.00000 0.13741 0.13741 2.44600 A1 2.09264 0.00660 0.00000 0.00312 0.00306 2.09570 A2 2.09521 -0.00311 0.00000 0.00449 0.00452 2.09972 A3 2.09533 -0.00349 0.00000 -0.00760 -0.00757 2.08775 A4 2.09846 0.00509 0.00000 0.00799 0.00792 2.10637 A5 2.09135 -0.00278 0.00000 0.00254 0.00257 2.09392 A6 2.09338 -0.00231 0.00000 -0.01052 -0.01049 2.08289 A7 2.09508 -0.01008 0.00000 -0.01012 -0.01000 2.08508 A8 2.10687 0.00072 0.00000 0.00343 0.00368 2.11055 A9 2.08057 0.00933 0.00000 0.00669 0.00632 2.08689 A10 2.08225 -0.01788 0.00000 -0.01589 -0.01578 2.06648 A11 2.10387 0.02336 0.00000 0.01552 0.01516 2.11903 A12 2.09664 -0.00543 0.00000 0.00053 0.00076 2.09740 A13 2.09962 0.00749 0.00000 0.00960 0.00955 2.10917 A14 2.09372 -0.00404 0.00000 -0.01196 -0.01193 2.08179 A15 2.08981 -0.00346 0.00000 0.00235 0.00237 2.09218 A16 2.09815 0.00874 0.00000 0.00526 0.00521 2.10336 A17 2.09283 -0.00463 0.00000 -0.00865 -0.00863 2.08421 A18 2.09220 -0.00411 0.00000 0.00339 0.00342 2.09562 A19 1.97792 0.02203 0.00000 0.03599 0.03349 2.01141 A20 1.55742 0.05757 0.00000 0.10989 0.10729 1.66471 A21 1.92932 -0.03602 0.00000 -0.04312 -0.04262 1.88670 A22 2.53073 -0.03756 0.00000 -0.06924 -0.07507 2.45565 A23 1.76046 -0.01011 0.00000 -0.02265 -0.02181 1.73865 A24 1.66036 -0.01671 0.00000 -0.03872 -0.03695 1.62341 A25 1.51441 0.05625 0.00000 0.10677 0.10471 1.61912 A26 1.96175 0.00838 0.00000 0.02610 0.02456 1.98631 A27 1.98378 -0.00792 0.00000 -0.01289 -0.01249 1.97129 A28 2.53701 -0.02682 0.00000 -0.05021 -0.05680 2.48021 A29 1.49340 -0.01998 0.00000 -0.04148 -0.04073 1.45267 A30 1.92337 -0.01278 0.00000 -0.03396 -0.03418 1.88920 A31 1.74383 -0.02044 0.00000 -0.02361 -0.02377 1.72006 A32 1.72630 0.01163 0.00000 0.02049 0.02019 1.74649 A33 2.54832 0.01725 0.00000 -0.00816 -0.00772 2.54060 A34 1.90532 0.00978 0.00000 0.02012 0.02018 1.92550 D1 -0.01322 -0.00128 0.00000 -0.00300 -0.00297 -0.01619 D2 3.12610 -0.00055 0.00000 0.00144 0.00156 3.12767 D3 3.13431 -0.00097 0.00000 -0.00427 -0.00432 3.13000 D4 -0.00955 -0.00024 0.00000 0.00017 0.00022 -0.00933 D5 0.01075 0.00055 0.00000 -0.00062 -0.00068 0.01007 D6 -3.13234 0.00038 0.00000 -0.00078 -0.00082 -3.13316 D7 -3.13679 0.00024 0.00000 0.00070 0.00070 -3.13609 D8 0.00331 0.00007 0.00000 0.00054 0.00056 0.00386 D9 0.00063 0.00024 0.00000 0.00370 0.00378 0.00441 D10 3.10269 -0.00042 0.00000 0.00365 0.00387 3.10656 D11 -3.13869 -0.00049 0.00000 -0.00076 -0.00075 -3.13944 D12 -0.03663 -0.00115 0.00000 -0.00082 -0.00065 -0.03729 D13 0.01432 0.00139 0.00000 -0.00095 -0.00114 0.01318 D14 -3.09617 -0.00047 0.00000 -0.00701 -0.00712 -3.10329 D15 -3.08833 0.00222 0.00000 -0.00083 -0.00118 -3.08951 D16 0.08436 0.00036 0.00000 -0.00689 -0.00716 0.07720 D17 -0.27619 -0.00864 0.00000 -0.00606 -0.00794 -0.28413 D18 2.38407 0.01037 0.00000 0.02873 0.03102 2.41509 D19 -2.23769 0.01336 0.00000 0.02771 0.02685 -2.21084 D20 2.82619 -0.00972 0.00000 -0.00649 -0.00821 2.81798 D21 -0.79674 0.00929 0.00000 0.02830 0.03075 -0.76599 D22 0.86469 0.01228 0.00000 0.02728 0.02658 0.89127 D23 -0.01682 -0.00227 0.00000 -0.00278 -0.00259 -0.01941 D24 3.13349 -0.00087 0.00000 -0.00069 -0.00060 3.13290 D25 3.09380 0.00011 0.00000 0.00353 0.00358 3.09738 D26 -0.03907 0.00151 0.00000 0.00561 0.00558 -0.03349 D27 0.82520 -0.00367 0.00000 -0.02688 -0.02901 0.79619 D28 -2.83595 0.00930 0.00000 0.00479 0.00600 -2.82995 D29 -0.63609 -0.00773 0.00000 -0.03047 -0.03065 -0.66674 D30 -2.28503 -0.00533 0.00000 -0.03270 -0.03481 -2.31984 D31 0.33700 0.00764 0.00000 -0.00103 0.00021 0.33720 D32 2.53686 -0.00940 0.00000 -0.03628 -0.03645 2.50041 D33 0.00436 0.00150 0.00000 0.00370 0.00367 0.00803 D34 -3.13573 0.00167 0.00000 0.00387 0.00382 -3.13191 D35 3.13725 0.00010 0.00000 0.00155 0.00159 3.13884 D36 -0.00284 0.00026 0.00000 0.00172 0.00174 -0.00110 D37 -1.43217 0.00083 0.00000 -0.01049 -0.00992 -1.44209 D38 2.75372 -0.00325 0.00000 -0.02075 -0.01916 2.73456 D39 0.15794 0.05278 0.00000 0.08858 0.08704 0.24498 D40 0.03725 0.01245 0.00000 0.04148 0.04084 0.07809 D41 2.68258 0.02757 0.00000 0.02970 0.02924 2.71182 D42 -1.43770 -0.04135 0.00000 -0.05877 -0.05758 -1.49528 D43 1.20762 -0.02622 0.00000 -0.07056 -0.06918 1.13844 D44 2.25725 0.00686 0.00000 0.03832 0.03652 2.29376 D45 -1.38062 0.02199 0.00000 0.02653 0.02492 -1.35570 D46 0.71086 0.01479 0.00000 -0.00159 -0.00198 0.70888 D47 -1.43088 0.00830 0.00000 0.00844 0.00809 -1.42279 Item Value Threshold Converged? Maximum Force 0.274222 0.000450 NO RMS Force 0.041099 0.000300 NO Maximum Displacement 0.213068 0.001800 NO RMS Displacement 0.047374 0.001200 NO Predicted change in Energy=-8.958160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.364858 0.340476 -0.064517 2 6 0 2.279469 1.166474 -0.259818 3 6 0 0.972574 0.624874 -0.409073 4 6 0 0.787341 -0.791031 -0.349799 5 6 0 1.929687 -1.616180 -0.124609 6 6 0 3.184778 -1.063829 0.009360 7 1 0 0.020996 2.507991 -0.290870 8 1 0 4.363434 0.760845 0.038146 9 1 0 2.418055 2.246264 -0.303326 10 6 0 -0.139747 1.461522 -0.566122 11 6 0 -0.477307 -1.372238 -0.537218 12 1 0 1.803734 -2.695982 -0.068706 13 1 0 4.049519 -1.706416 0.171974 14 1 0 -0.695354 -0.741647 -1.422813 15 1 0 -0.621704 0.847450 -1.348052 16 1 0 -0.549201 -2.396779 -0.172004 17 16 0 -2.253808 -0.092422 0.456669 18 8 0 -1.546814 0.938674 0.865910 19 8 0 -3.249184 -0.482251 -0.273159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377855 0.000000 3 C 2.433644 1.422526 0.000000 4 C 2.829363 2.463000 1.429199 0.000000 5 C 2.427310 2.807809 2.453427 1.427073 0.000000 6 C 1.417731 2.422044 2.814365 2.439492 1.377786 7 H 3.991337 2.627039 2.113197 3.387373 4.547475 8 H 1.088303 2.143882 3.422927 3.917559 3.405858 9 H 2.141376 1.089516 2.174742 3.447687 3.897296 10 C 3.713571 2.456315 1.400679 2.445461 3.734935 11 C 4.233093 3.757902 2.471241 1.404372 2.454256 12 H 3.414265 3.896334 3.440169 2.177363 1.088560 13 H 2.171280 3.401914 3.903860 3.428117 2.142380 14 H 4.416026 3.720625 2.382653 1.830896 3.056302 15 H 4.218668 3.114937 1.863584 2.380448 3.751783 16 H 4.777445 4.550369 3.391517 2.096755 2.599320 17 S 5.659368 4.759072 3.416659 3.222891 4.490139 18 O 5.034686 3.994947 2.841015 3.149302 4.426563 19 O 6.668281 5.769270 4.366628 4.049043 5.303637 6 7 8 9 10 6 C 0.000000 7 H 4.780958 0.000000 8 H 2.172440 4.692285 0.000000 9 H 3.412089 2.411338 2.471350 0.000000 10 C 4.214386 1.093937 4.597253 2.688352 0.000000 11 C 3.715472 3.919843 5.321078 4.640192 2.853940 12 H 2.139463 5.505347 4.302690 4.985803 4.616208 13 H 1.089558 5.848457 2.490749 4.302472 5.303826 14 H 4.148536 3.514911 5.475694 4.458046 2.428286 15 H 4.470443 2.070771 5.175002 3.505462 1.104889 16 H 3.968910 4.939233 5.843693 5.511779 3.899932 17 S 5.542737 3.534925 6.685142 5.279522 2.816042 18 O 5.208807 2.501784 5.970583 4.335562 2.074590 19 O 6.466369 4.431245 7.719726 6.289937 3.678679 11 12 13 14 15 11 C 0.000000 12 H 2.678610 0.000000 13 H 4.594212 2.465911 0.000000 14 H 1.108814 3.449416 5.097837 0.000000 15 H 2.367555 4.480556 5.536518 1.592559 0.000000 16 H 1.090062 2.374130 4.662955 2.079747 3.451575 17 S 2.404515 4.849555 6.512907 2.526405 2.608475 18 O 2.907391 5.030944 6.228723 2.964239 2.401203 19 O 2.923201 5.520361 7.414027 2.812657 3.134829 16 17 18 19 16 H 0.000000 17 S 2.934447 0.000000 18 O 3.632870 1.315476 0.000000 19 O 3.311429 1.294369 2.492904 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 -3.254900 0.529454 -0.181363 2 6 0 -2.157749 1.308006 0.116299 3 6 0 -0.881509 0.714947 0.323840 4 6 0 -0.739334 -0.703084 0.216214 5 6 0 -1.891356 -1.477570 -0.114776 6 6 0 -3.116552 -0.876224 -0.303381 7 1 0 0.136838 2.566462 0.345402 8 1 0 -4.230567 0.988674 -0.328317 9 1 0 -2.263397 2.389391 0.196854 10 6 0 0.245298 1.504722 0.585495 11 6 0 0.491032 -1.335736 0.457488 12 1 0 -1.797517 -2.558021 -0.208481 13 1 0 -3.989707 -1.480750 -0.546869 14 1 0 0.672551 -0.749447 1.380950 15 1 0 0.655912 0.842982 1.369254 16 1 0 0.552535 -2.346632 0.054323 17 16 0 2.368394 -0.080549 -0.368168 18 8 0 1.723157 0.990558 -0.776669 19 8 0 3.301776 -0.534429 0.405255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5184358 0.6034152 0.5179073 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 337.0783570458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000794 -0.001942 -0.004788 Ang= 0.60 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) = 0.107594852386 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0031 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 -0.007325394 0.024325192 -0.002629022 2 6 0.031198138 -0.003282514 0.013460309 3 6 0.000412860 0.018447712 0.013798894 4 6 -0.004845059 -0.021387821 0.012201765 5 6 0.031243472 -0.002903217 0.013862136 6 6 -0.014230069 -0.021176225 -0.000418343 7 1 -0.021447387 -0.006271131 -0.008829297 8 1 0.000284386 -0.001083492 -0.000678068 9 1 -0.000889624 0.000055972 -0.000534228 10 6 0.040226253 -0.014818207 -0.008276086 11 6 0.040773279 0.018969078 -0.002051224 12 1 -0.001204112 0.000145486 -0.000393640 13 1 0.000831275 0.000717009 -0.000761732 14 1 -0.043486086 -0.026443014 -0.007998748 15 1 -0.038120535 0.032227406 -0.003578092 16 1 -0.019193024 0.008731605 -0.016183538 17 16 0.038655531 -0.062528638 0.047850708 18 8 0.077612652 0.102634343 0.030444501 19 8 -0.110496554 -0.046359544 -0.079286293 ------------------------------------------------------------------- Cartesian Forces: Max 0.110496554 RMS 0.032716443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143640174 RMS 0.022727252 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 --- -0.05183 0.00203 0.00395 0.00684 0.00857 Eigenvalues --- 0.01016 0.01128 0.01489 0.01987 0.02111 Eigenvalues --- 0.02280 0.02392 0.02539 0.02622 0.02825 Eigenvalues --- 0.03081 0.03370 0.03802 0.05124 0.06494 Eigenvalues --- 0.09440 0.10163 0.10386 0.10933 0.11135 Eigenvalues --- 0.11234 0.11656 0.13587 0.15309 0.15906 Eigenvalues --- 0.17021 0.18659 0.19504 0.22773 0.24146 Eigenvalues --- 0.25123 0.25178 0.26431 0.26450 0.27709 Eigenvalues --- 0.28134 0.35285 0.42582 0.48396 0.52767 Eigenvalues --- 0.53836 0.61044 0.62294 0.72921 0.87279 Eigenvalues --- 1.00959 Eigenvectors required to have negative eigenvalues: R15 R18 A29 D30 D27 1 0.66752 0.50726 -0.19482 -0.17327 -0.16447 A34 D40 A24 D18 D21 1 -0.16439 -0.15463 -0.13054 0.12716 0.11101 RFO step: Lambda0=7.021782554D-04 Lambda=-9.18897957D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.04855391 RMS(Int)= 0.00278198 Iteration 2 RMS(Cart)= 0.00219437 RMS(Int)= 0.00126883 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00126882 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60377 -0.01270 0.00000 -0.02688 -0.02683 2.57694 R2 2.67912 0.01571 0.00000 0.02953 0.02961 2.70874 R3 2.05660 -0.00022 0.00000 -0.00011 -0.00011 2.05649 R4 2.68819 0.02170 0.00000 0.03410 0.03406 2.72225 R5 2.05889 -0.00004 0.00000 0.00048 0.00048 2.05937 R6 2.70080 0.03422 0.00000 0.02782 0.02789 2.72868 R7 2.64690 0.01852 0.00000 -0.02034 -0.02025 2.62665 R8 2.69678 0.02179 0.00000 0.03389 0.03385 2.73063 R9 2.65388 0.02613 0.00000 -0.01741 -0.01738 2.63649 R10 2.60364 -0.01193 0.00000 -0.02661 -0.02657 2.57707 R11 2.05708 -0.00003 0.00000 0.00087 0.00087 2.05795 R12 2.05897 0.00012 0.00000 0.00050 0.00050 2.05946 R13 2.06724 -0.01137 0.00000 -0.01988 -0.01988 2.04736 R14 2.08794 0.00125 0.00000 -0.01359 -0.01359 2.07435 R15 3.92041 -0.00551 0.00000 0.04234 0.04187 3.96228 R16 2.09535 -0.00010 0.00000 -0.01558 -0.01558 2.07977 R17 2.05992 -0.01236 0.00000 -0.02054 -0.02054 2.03938 R18 4.54387 -0.00193 0.00000 0.03275 0.03299 4.57686 R19 2.48589 0.12875 0.00000 0.09590 0.09592 2.58181 R20 2.44600 0.14364 0.00000 0.09717 0.09717 2.54318 A1 2.09570 0.00295 0.00000 0.00134 0.00133 2.09703 A2 2.09972 -0.00042 0.00000 0.00908 0.00908 2.10880 A3 2.08775 -0.00253 0.00000 -0.01040 -0.01040 2.07735 A4 2.10637 0.00333 0.00000 0.00796 0.00782 2.11420 A5 2.09392 -0.00068 0.00000 0.00690 0.00696 2.10088 A6 2.08289 -0.00265 0.00000 -0.01487 -0.01481 2.06808 A7 2.08508 -0.00546 0.00000 -0.00899 -0.00886 2.07622 A8 2.11055 0.00012 0.00000 0.00176 0.00231 2.11287 A9 2.08689 0.00533 0.00000 0.00710 0.00642 2.09331 A10 2.06648 -0.00973 0.00000 -0.01183 -0.01167 2.05481 A11 2.11903 0.01296 0.00000 0.01140 0.01059 2.12962 A12 2.09740 -0.00319 0.00000 0.00069 0.00127 2.09868 A13 2.10917 0.00465 0.00000 0.00872 0.00858 2.11775 A14 2.08179 -0.00363 0.00000 -0.01558 -0.01551 2.06628 A15 2.09218 -0.00103 0.00000 0.00682 0.00689 2.09907 A16 2.10336 0.00423 0.00000 0.00270 0.00268 2.10604 A17 2.08421 -0.00320 0.00000 -0.01102 -0.01101 2.07319 A18 2.09562 -0.00104 0.00000 0.00832 0.00833 2.10395 A19 2.01141 0.01382 0.00000 0.03948 0.03693 2.04834 A20 1.66471 0.04060 0.00000 0.12252 0.11967 1.78438 A21 1.88670 -0.02333 0.00000 -0.04515 -0.04447 1.84223 A22 2.45565 -0.03221 0.00000 -0.09737 -0.10254 2.35311 A23 1.73865 -0.00703 0.00000 -0.02389 -0.02258 1.71607 A24 1.62341 -0.01087 0.00000 -0.04363 -0.04104 1.58237 A25 1.61912 0.03961 0.00000 0.12214 0.11932 1.73845 A26 1.98631 0.00665 0.00000 0.03480 0.03271 2.01902 A27 1.97129 -0.00589 0.00000 -0.01674 -0.01639 1.95490 A28 2.48021 -0.02493 0.00000 -0.08033 -0.08726 2.39296 A29 1.45267 -0.01266 0.00000 -0.04690 -0.04517 1.40749 A30 1.88920 -0.01095 0.00000 -0.04313 -0.04269 1.84651 A31 1.72006 -0.01257 0.00000 -0.02090 -0.02170 1.69836 A32 1.74649 0.00840 0.00000 0.01670 0.01606 1.76256 A33 2.54060 0.00618 0.00000 -0.02531 -0.02466 2.51594 A34 1.92550 0.00838 0.00000 0.01710 0.01727 1.94277 D1 -0.01619 -0.00099 0.00000 -0.00494 -0.00491 -0.02110 D2 3.12767 0.00003 0.00000 0.00140 0.00155 3.12922 D3 3.13000 -0.00106 0.00000 -0.00683 -0.00688 3.12312 D4 -0.00933 -0.00004 0.00000 -0.00048 -0.00042 -0.00975 D5 0.01007 0.00010 0.00000 -0.00127 -0.00134 0.00873 D6 -3.13316 0.00004 0.00000 -0.00144 -0.00150 -3.13466 D7 -3.13609 0.00018 0.00000 0.00065 0.00065 -3.13544 D8 0.00386 0.00012 0.00000 0.00048 0.00049 0.00435 D9 0.00441 0.00072 0.00000 0.00609 0.00615 0.01056 D10 3.10656 0.00059 0.00000 0.00253 0.00278 3.10933 D11 -3.13944 -0.00030 0.00000 -0.00019 -0.00017 -3.13961 D12 -0.03729 -0.00043 0.00000 -0.00374 -0.00354 -0.04083 D13 0.01318 0.00031 0.00000 -0.00129 -0.00149 0.01170 D14 -3.10329 -0.00136 0.00000 -0.01305 -0.01312 -3.11641 D15 -3.08951 0.00055 0.00000 0.00233 0.00194 -3.08757 D16 0.07720 -0.00112 0.00000 -0.00943 -0.00970 0.06750 D17 -0.28413 -0.00656 0.00000 0.00531 0.00374 -0.28040 D18 2.41509 0.01009 0.00000 0.05262 0.05482 2.46991 D19 -2.21084 0.00936 0.00000 0.04206 0.04107 -2.16977 D20 2.81798 -0.00694 0.00000 0.00140 -0.00001 2.81797 D21 -0.76599 0.00972 0.00000 0.04870 0.05107 -0.71492 D22 0.89127 0.00899 0.00000 0.03814 0.03732 0.92860 D23 -0.01941 -0.00124 0.00000 -0.00491 -0.00470 -0.02411 D24 3.13290 -0.00041 0.00000 -0.00132 -0.00121 3.13169 D25 3.09738 0.00064 0.00000 0.00685 0.00687 3.10425 D26 -0.03349 0.00147 0.00000 0.01045 0.01036 -0.02313 D27 0.79619 -0.00577 0.00000 -0.04766 -0.04995 0.74624 D28 -2.82995 0.00567 0.00000 -0.00388 -0.00280 -2.83274 D29 -0.66674 -0.00866 0.00000 -0.04806 -0.04815 -0.71489 D30 -2.31984 -0.00738 0.00000 -0.05944 -0.06170 -2.38154 D31 0.33720 0.00406 0.00000 -0.01567 -0.01454 0.32266 D32 2.50041 -0.01027 0.00000 -0.05984 -0.05990 2.44051 D33 0.00803 0.00117 0.00000 0.00637 0.00632 0.01436 D34 -3.13191 0.00123 0.00000 0.00656 0.00650 -3.12541 D35 3.13884 0.00032 0.00000 0.00262 0.00263 3.14148 D36 -0.00110 0.00038 0.00000 0.00281 0.00281 0.00171 D37 -1.44209 -0.00033 0.00000 -0.00992 -0.00917 -1.45126 D38 2.73456 -0.00334 0.00000 -0.02508 -0.02364 2.71093 D39 0.24498 0.03677 0.00000 0.10072 0.09971 0.34469 D40 0.07809 0.01208 0.00000 0.05886 0.05791 0.13600 D41 2.71182 0.01676 0.00000 0.02585 0.02514 2.73696 D42 -1.49528 -0.02651 0.00000 -0.05668 -0.05558 -1.55086 D43 1.13844 -0.02184 0.00000 -0.08968 -0.08835 1.05009 D44 2.29376 0.00796 0.00000 0.05864 0.05670 2.35046 D45 -1.35570 0.01264 0.00000 0.02564 0.02392 -1.33177 D46 0.70888 0.00634 0.00000 -0.01816 -0.01864 0.69024 D47 -1.42279 0.00494 0.00000 0.01276 0.01211 -1.41068 Item Value Threshold Converged? Maximum Force 0.143640 0.000450 NO RMS Force 0.022727 0.000300 NO Maximum Displacement 0.214704 0.001800 NO RMS Displacement 0.048586 0.001200 NO Predicted change in Energy=-4.700388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.374604 0.348008 -0.036614 2 6 0 2.307487 1.169674 -0.250357 3 6 0 0.982056 0.636431 -0.434954 4 6 0 0.789533 -0.793493 -0.377840 5 6 0 1.947967 -1.618209 -0.121212 6 6 0 3.187606 -1.071396 0.033838 7 1 0 0.014752 2.519793 -0.349586 8 1 0 4.376398 0.755263 0.085181 9 1 0 2.443804 2.250041 -0.293080 10 6 0 -0.110377 1.476815 -0.614783 11 6 0 -0.460559 -1.380106 -0.576990 12 1 0 1.813354 -2.697495 -0.066567 13 1 0 4.054932 -1.706771 0.212034 14 1 0 -0.808971 -0.783554 -1.433722 15 1 0 -0.699989 0.934592 -1.365311 16 1 0 -0.561253 -2.396332 -0.227988 17 16 0 -2.231487 -0.132459 0.506126 18 8 0 -1.480506 0.945600 0.880848 19 8 0 -3.298028 -0.520606 -0.217051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363656 0.000000 3 C 2.442570 1.440553 0.000000 4 C 2.846410 2.484846 1.443957 0.000000 5 C 2.430732 2.813934 2.472816 1.444985 0.000000 6 C 1.433402 2.424412 2.828585 2.448972 1.363726 7 H 4.012879 2.662574 2.118965 3.402785 4.573022 8 H 1.088247 2.136519 3.436018 3.934289 3.401947 9 H 2.133047 1.089771 2.181874 3.465097 3.903684 10 C 3.708581 2.464389 1.389961 2.453626 3.749609 11 C 4.241092 3.777585 2.483492 1.395173 2.462808 12 H 3.422497 3.902940 3.455696 2.184107 1.089020 13 H 2.178713 3.397249 3.918132 3.441636 2.134994 14 H 4.553530 3.863646 2.494328 1.915777 3.165444 15 H 4.325716 3.216100 1.945183 2.485971 3.882814 16 H 4.801978 4.576742 3.409148 2.101469 2.629270 17 S 5.652757 4.782269 3.435648 3.216353 4.479826 18 O 4.977041 3.959637 2.809116 3.124391 4.396779 19 O 6.731349 5.854909 4.439069 4.099814 5.360446 6 7 8 9 10 6 C 0.000000 7 H 4.807354 0.000000 8 H 2.180033 4.725097 0.000000 9 H 3.419366 2.444637 2.472319 0.000000 10 C 4.217912 1.083415 4.598014 2.687976 0.000000 11 C 3.711809 3.935332 5.328642 4.657671 2.878550 12 H 2.131396 5.525863 4.302762 4.992683 4.628839 13 H 1.089821 5.873867 2.486170 4.302003 5.307414 14 H 4.267225 3.572950 5.618102 4.591765 2.503590 15 H 4.592930 2.013805 5.282593 3.572607 1.097698 16 H 3.984715 4.951247 5.866091 5.533840 3.918439 17 S 5.520075 3.579423 6.680522 5.307860 2.888824 18 O 5.155285 2.495566 5.913766 4.298823 2.096749 19 O 6.513813 4.498456 7.785627 6.375806 3.782724 11 12 13 14 15 11 C 0.000000 12 H 2.677075 0.000000 13 H 4.595534 2.466541 0.000000 14 H 1.100570 3.522622 5.217125 0.000000 15 H 2.456950 4.603877 5.663399 1.722958 0.000000 16 H 1.079193 2.399065 4.688100 2.028845 3.522472 17 S 2.421972 4.823705 6.487219 2.492085 2.643173 18 O 2.928223 5.001924 6.174419 2.966170 2.377932 19 O 2.986557 5.557672 7.460370 2.782954 3.191538 16 17 18 19 16 H 0.000000 17 S 2.907530 0.000000 18 O 3.639100 1.366235 0.000000 19 O 3.317891 1.345792 2.580413 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 -3.256028 0.510604 -0.212259 2 6 0 -2.187652 1.297763 0.101606 3 6 0 -0.889629 0.725968 0.353356 4 6 0 -0.725402 -0.705328 0.256241 5 6 0 -1.882073 -1.491776 -0.106520 6 6 0 -3.096189 -0.909575 -0.322649 7 1 0 0.122644 2.586879 0.401630 8 1 0 -4.238197 0.946365 -0.384704 9 1 0 -2.302584 2.378958 0.175155 10 6 0 0.206680 1.532408 0.635765 11 6 0 0.495317 -1.329111 0.515561 12 1 0 -1.768020 -2.571427 -0.192029 13 1 0 -3.963523 -1.516775 -0.581009 14 1 0 0.798849 -0.772000 1.414866 15 1 0 0.732715 0.949647 1.402978 16 1 0 0.596586 -2.334503 0.136631 17 16 0 2.361788 -0.087699 -0.401571 18 8 0 1.661541 1.021048 -0.784885 19 8 0 3.368806 -0.527258 0.375512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4455945 0.5993566 0.5149958 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 335.4214659880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002236 -0.001582 -0.003926 Ang= 0.55 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) = 0.582007401498E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002104853 0.011407675 -0.001025675 2 6 0.013536214 -0.001203326 0.010621542 3 6 0.001076583 0.010690155 0.007533325 4 6 -0.001685208 -0.014903560 0.005836100 5 6 0.013529283 -0.001333366 0.011376081 6 6 -0.005676117 -0.010171192 -0.000041968 7 1 -0.016264434 -0.001928590 -0.006287997 8 1 0.000422730 -0.001151302 -0.000493969 9 1 -0.001159922 0.000192078 -0.000488801 10 6 0.033057375 -0.017977221 -0.010557571 11 6 0.035960730 0.022390358 -0.005326602 12 1 -0.001319100 0.000072769 -0.000460511 13 1 0.000872971 0.000833213 -0.000661350 14 1 -0.031406341 -0.021418911 -0.001481115 15 1 -0.026620059 0.025382027 0.002476839 16 1 -0.015885631 0.003400435 -0.012438213 17 16 0.023292210 -0.039397569 0.032746967 18 8 0.037837011 0.054982799 0.007950473 19 8 -0.057463442 -0.019866472 -0.039277553 ------------------------------------------------------------------- Cartesian Forces: Max 0.057463442 RMS 0.019253146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072375925 RMS 0.012535104 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 --- -0.04966 0.00199 0.00389 0.00701 0.00880 Eigenvalues --- 0.01037 0.01128 0.01699 0.01985 0.02146 Eigenvalues --- 0.02288 0.02392 0.02536 0.02616 0.02824 Eigenvalues --- 0.03083 0.03397 0.03771 0.05101 0.06518 Eigenvalues --- 0.09208 0.10159 0.10247 0.10850 0.10939 Eigenvalues --- 0.11138 0.11234 0.13024 0.15308 0.15910 Eigenvalues --- 0.17016 0.17996 0.19390 0.22768 0.24140 Eigenvalues --- 0.25097 0.25166 0.26430 0.26449 0.27708 Eigenvalues --- 0.28134 0.35314 0.42542 0.48324 0.52761 Eigenvalues --- 0.53797 0.60725 0.62177 0.72093 0.85196 Eigenvalues --- 0.98707 Eigenvectors required to have negative eigenvalues: R15 R18 A29 D40 A34 1 -0.66750 -0.50465 0.19805 0.16982 0.16933 D30 D27 A24 D44 A33 1 0.16172 0.15678 0.13301 0.11964 -0.11931 RFO step: Lambda0=8.119401212D-04 Lambda=-5.33063871D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.05362055 RMS(Int)= 0.00270370 Iteration 2 RMS(Cart)= 0.00234081 RMS(Int)= 0.00100617 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00100617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57694 -0.00428 0.00000 -0.01183 -0.01173 2.56520 R2 2.70874 0.00749 0.00000 0.01863 0.01880 2.72754 R3 2.05649 -0.00010 0.00000 -0.00023 -0.00023 2.05626 R4 2.72225 0.01044 0.00000 0.02320 0.02312 2.74537 R5 2.05937 0.00006 0.00000 0.00038 0.00038 2.05975 R6 2.72868 0.01840 0.00000 0.02273 0.02270 2.75138 R7 2.62665 0.00988 0.00000 -0.02400 -0.02384 2.60281 R8 2.73063 0.01061 0.00000 0.02240 0.02231 2.75293 R9 2.63649 0.01277 0.00000 -0.02341 -0.02344 2.61305 R10 2.57707 -0.00405 0.00000 -0.01180 -0.01172 2.56535 R11 2.05795 0.00007 0.00000 0.00050 0.00050 2.05845 R12 2.05946 0.00010 0.00000 0.00003 0.00003 2.05949 R13 2.04736 -0.00527 0.00000 -0.00755 -0.00755 2.03981 R14 2.07435 0.00007 0.00000 -0.01557 -0.01557 2.05878 R15 3.96228 -0.00355 0.00000 0.07571 0.07538 4.03766 R16 2.07977 -0.00051 0.00000 -0.01514 -0.01514 2.06463 R17 2.03938 -0.00574 0.00000 -0.00650 -0.00650 2.03288 R18 4.57686 -0.00071 0.00000 0.05081 0.05093 4.62780 R19 2.58181 0.06455 0.00000 0.06862 0.06863 2.65044 R20 2.54318 0.07238 0.00000 0.07271 0.07271 2.61589 A1 2.09703 0.00121 0.00000 0.00073 0.00078 2.09781 A2 2.10880 0.00059 0.00000 0.00824 0.00821 2.11702 A3 2.07735 -0.00180 0.00000 -0.00897 -0.00899 2.06836 A4 2.11420 0.00195 0.00000 0.00593 0.00572 2.11992 A5 2.10088 0.00030 0.00000 0.00713 0.00723 2.10811 A6 2.06808 -0.00225 0.00000 -0.01311 -0.01301 2.05507 A7 2.07622 -0.00280 0.00000 -0.00708 -0.00695 2.06927 A8 2.11287 -0.00042 0.00000 -0.00232 -0.00144 2.11143 A9 2.09331 0.00321 0.00000 0.00907 0.00803 2.10134 A10 2.05481 -0.00482 0.00000 -0.00684 -0.00662 2.04818 A11 2.12962 0.00694 0.00000 0.00885 0.00753 2.13716 A12 2.09868 -0.00211 0.00000 -0.00182 -0.00083 2.09784 A13 2.11775 0.00256 0.00000 0.00584 0.00560 2.12335 A14 2.06628 -0.00271 0.00000 -0.01291 -0.01279 2.05349 A15 2.09907 0.00014 0.00000 0.00701 0.00712 2.10619 A16 2.10604 0.00187 0.00000 0.00121 0.00124 2.10728 A17 2.07319 -0.00213 0.00000 -0.00914 -0.00916 2.06404 A18 2.10395 0.00026 0.00000 0.00793 0.00792 2.11187 A19 2.04834 0.00863 0.00000 0.03755 0.03564 2.08399 A20 1.78438 0.02763 0.00000 0.12104 0.11854 1.90292 A21 1.84223 -0.01556 0.00000 -0.05033 -0.04952 1.79271 A22 2.35311 -0.02541 0.00000 -0.11174 -0.11518 2.23794 A23 1.71607 -0.00401 0.00000 -0.01822 -0.01676 1.69931 A24 1.58237 -0.00654 0.00000 -0.04111 -0.03770 1.54467 A25 1.73845 0.02683 0.00000 0.12136 0.11942 1.85787 A26 2.01902 0.00493 0.00000 0.03533 0.03382 2.05284 A27 1.95490 -0.00541 0.00000 -0.02942 -0.02917 1.92573 A28 2.39296 -0.02130 0.00000 -0.10852 -0.11212 2.28084 A29 1.40749 -0.00682 0.00000 -0.02880 -0.02595 1.38154 A30 1.84651 -0.00772 0.00000 -0.03802 -0.03724 1.80928 A31 1.69836 -0.00684 0.00000 -0.00873 -0.01025 1.68811 A32 1.76256 0.00534 0.00000 0.00660 0.00573 1.76828 A33 2.51594 0.00028 0.00000 -0.04247 -0.04168 2.47426 A34 1.94277 0.00677 0.00000 0.00892 0.00918 1.95195 D1 -0.02110 -0.00080 0.00000 -0.00586 -0.00582 -0.02693 D2 3.12922 0.00015 0.00000 -0.00051 -0.00040 3.12881 D3 3.12312 -0.00095 0.00000 -0.00694 -0.00697 3.11615 D4 -0.00975 -0.00001 0.00000 -0.00159 -0.00155 -0.01130 D5 0.00873 -0.00009 0.00000 -0.00112 -0.00116 0.00757 D6 -3.13466 -0.00007 0.00000 -0.00120 -0.00125 -3.13591 D7 -3.13544 0.00007 0.00000 -0.00003 -0.00002 -3.13546 D8 0.00435 0.00009 0.00000 -0.00011 -0.00011 0.00424 D9 0.01056 0.00083 0.00000 0.00600 0.00602 0.01657 D10 3.10933 0.00062 0.00000 -0.00258 -0.00243 3.10691 D11 -3.13961 -0.00008 0.00000 0.00085 0.00085 -3.13875 D12 -0.04083 -0.00029 0.00000 -0.00774 -0.00759 -0.04842 D13 0.01170 -0.00009 0.00000 0.00041 0.00029 0.01199 D14 -3.11641 -0.00173 0.00000 -0.01553 -0.01554 -3.13195 D15 -3.08757 0.00020 0.00000 0.00918 0.00892 -3.07865 D16 0.06750 -0.00144 0.00000 -0.00677 -0.00691 0.06059 D17 -0.28040 -0.00412 0.00000 0.01848 0.01736 -0.26303 D18 2.46991 0.00918 0.00000 0.07536 0.07747 2.54738 D19 -2.16977 0.00667 0.00000 0.05531 0.05427 -2.11550 D20 2.81797 -0.00448 0.00000 0.00941 0.00839 2.82636 D21 -0.71492 0.00883 0.00000 0.06629 0.06850 -0.64641 D22 0.92860 0.00631 0.00000 0.04624 0.04530 0.97389 D23 -0.02411 -0.00078 0.00000 -0.00730 -0.00715 -0.03126 D24 3.13169 -0.00025 0.00000 -0.00238 -0.00230 3.12939 D25 3.10425 0.00091 0.00000 0.00843 0.00837 3.11262 D26 -0.02313 0.00144 0.00000 0.01335 0.01322 -0.00991 D27 0.74624 -0.00571 0.00000 -0.05379 -0.05585 0.69039 D28 -2.83274 0.00297 0.00000 -0.01789 -0.01718 -2.84992 D29 -0.71489 -0.00803 0.00000 -0.06590 -0.06558 -0.78047 D30 -2.38154 -0.00737 0.00000 -0.07009 -0.07208 -2.45362 D31 0.32266 0.00131 0.00000 -0.03419 -0.03341 0.28925 D32 2.44051 -0.00970 0.00000 -0.08220 -0.08181 2.35870 D33 0.01436 0.00096 0.00000 0.00788 0.00783 0.02219 D34 -3.12541 0.00094 0.00000 0.00798 0.00795 -3.11746 D35 3.14148 0.00039 0.00000 0.00271 0.00268 -3.13903 D36 0.00171 0.00037 0.00000 0.00281 0.00279 0.00451 D37 -1.45126 -0.00020 0.00000 -0.00368 -0.00284 -1.45409 D38 2.71093 -0.00264 0.00000 -0.01990 -0.01908 2.69184 D39 0.34469 0.02550 0.00000 0.10664 0.10669 0.45138 D40 0.13600 0.01049 0.00000 0.07310 0.07181 0.20782 D41 2.73696 0.00984 0.00000 0.02210 0.02106 2.75802 D42 -1.55086 -0.01662 0.00000 -0.05091 -0.05084 -1.60171 D43 1.05009 -0.01727 0.00000 -0.10191 -0.10159 0.94850 D44 2.35046 0.00763 0.00000 0.07111 0.07030 2.42075 D45 -1.33177 0.00697 0.00000 0.02011 0.01955 -1.31223 D46 0.69024 0.00200 0.00000 -0.03172 -0.03227 0.65797 D47 -1.41068 0.00276 0.00000 0.01077 0.00993 -1.40075 Item Value Threshold Converged? Maximum Force 0.072376 0.000450 NO RMS Force 0.012535 0.000300 NO Maximum Displacement 0.189700 0.001800 NO RMS Displacement 0.053730 0.001200 NO Predicted change in Energy=-2.770707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377364 0.353294 -0.002231 2 6 0 2.322615 1.173050 -0.243407 3 6 0 0.988609 0.645028 -0.471923 4 6 0 0.791808 -0.796544 -0.417358 5 6 0 1.955786 -1.620173 -0.118984 6 6 0 3.185594 -1.075665 0.065308 7 1 0 0.012194 2.533594 -0.427062 8 1 0 4.379658 0.750338 0.145338 9 1 0 2.454368 2.254245 -0.284655 10 6 0 -0.081950 1.487377 -0.675480 11 6 0 -0.440305 -1.385866 -0.633326 12 1 0 1.811786 -2.698570 -0.065436 13 1 0 4.053270 -1.703840 0.265999 14 1 0 -0.909356 -0.831832 -1.449854 15 1 0 -0.773005 1.020525 -1.376485 16 1 0 -0.569097 -2.404453 -0.312172 17 16 0 -2.188417 -0.171901 0.578129 18 8 0 -1.411899 0.948639 0.907626 19 8 0 -3.317697 -0.541450 -0.132055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357446 0.000000 3 C 2.451911 1.452789 0.000000 4 C 2.859992 2.500585 1.455966 0.000000 5 C 2.434972 2.819954 2.488199 1.456790 0.000000 6 C 1.443351 2.428324 2.841856 2.457862 1.357527 7 H 4.032190 2.687537 2.126518 3.420191 4.596329 8 H 1.088123 2.135704 3.448378 3.947421 3.400638 9 H 2.131970 1.089974 2.184741 3.476928 3.909878 10 C 3.702196 2.463213 1.377346 2.458937 3.757515 11 C 4.242352 3.786002 2.488449 1.382767 2.461849 12 H 3.430584 3.909227 3.467348 2.186757 1.089286 13 H 2.181880 3.395756 3.931140 3.453592 2.134163 14 H 4.677189 3.990075 2.596100 1.990289 3.256030 15 H 4.422594 3.299999 2.015569 2.582694 4.000113 16 H 4.824499 4.600571 3.428018 2.109146 2.650934 17 S 5.620549 4.778413 3.444341 3.203579 4.444984 18 O 4.911141 3.914311 2.785278 3.107663 4.358213 19 O 6.755831 5.896187 4.479678 4.127287 5.382698 6 7 8 9 10 6 C 0.000000 7 H 4.831112 0.000000 8 H 2.183227 4.752092 0.000000 9 H 3.427166 2.462221 2.480599 0.000000 10 C 4.218387 1.079419 4.595966 2.678384 0.000000 11 C 3.705598 3.950881 5.329326 4.663808 2.895810 12 H 2.130319 5.544803 4.305038 4.999134 4.634710 13 H 1.089836 5.896310 2.478725 4.304201 5.307569 14 H 4.373074 3.636131 5.746439 4.711284 2.581276 15 H 4.705666 1.951235 5.379487 3.623547 1.089457 16 H 4.000734 4.973470 5.886611 5.553878 3.938990 17 S 5.473552 3.629435 6.646611 5.309052 2.960058 18 O 5.093549 2.514262 5.844872 4.251371 2.136639 19 O 6.528179 4.542147 7.809925 6.415289 3.857656 11 12 13 14 15 11 C 0.000000 12 H 2.667884 0.000000 13 H 4.593703 2.474588 0.000000 14 H 1.092556 3.578538 5.322801 0.000000 15 H 2.540412 4.715047 5.780386 1.858818 0.000000 16 H 1.075754 2.411636 4.710777 1.970591 3.592327 17 S 2.448925 4.774920 6.434510 2.486810 2.691801 18 O 2.961155 4.963983 6.108633 2.996721 2.372871 19 O 3.040344 5.564997 7.472667 2.760620 3.234784 16 17 18 19 16 H 0.000000 17 S 2.898124 0.000000 18 O 3.666258 1.402554 0.000000 19 O 3.325360 1.384269 2.633129 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 -3.243895 0.494230 -0.258471 2 6 0 -2.198986 1.290270 0.083794 3 6 0 -0.892673 0.735281 0.393845 4 6 0 -0.711650 -0.707011 0.311013 5 6 0 -1.861307 -1.503587 -0.096407 6 6 0 -3.066762 -0.935007 -0.354231 7 1 0 0.109525 2.608984 0.477021 8 1 0 -4.227159 0.910842 -0.467367 9 1 0 -2.318974 2.371750 0.147406 10 6 0 0.171082 1.554736 0.700443 11 6 0 0.493165 -1.321327 0.599250 12 1 0 -1.728161 -2.582108 -0.171297 13 1 0 -3.925558 -1.543631 -0.636701 14 1 0 0.907985 -0.798289 1.464140 15 1 0 0.802178 1.057303 1.436102 16 1 0 0.631711 -2.332156 0.258257 17 16 0 2.342037 -0.100368 -0.443903 18 8 0 1.607010 1.041073 -0.796049 19 8 0 3.410742 -0.507612 0.335984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3663583 0.5996337 0.5165895 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2597007507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003145 -0.001318 -0.003230 Ang= 0.54 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) = 0.294850797826E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317452 0.005197763 -0.000474723 2 6 0.005413656 -0.001249741 0.008308304 3 6 0.002485332 0.005136698 0.003577358 4 6 0.001731094 -0.009757376 0.002123406 5 6 0.005433654 0.000358309 0.009261931 6 6 -0.003013747 -0.004481199 -0.000068263 7 1 -0.010986337 -0.000087901 -0.004145256 8 1 0.000264009 -0.000846703 -0.000325097 9 1 -0.000879317 0.000100704 -0.000367718 10 6 0.024360100 -0.013913641 -0.011291165 11 6 0.026719003 0.018589028 -0.006594142 12 1 -0.000923762 0.000110803 -0.000410830 13 1 0.000585014 0.000641949 -0.000512224 14 1 -0.021481610 -0.015568030 0.001784295 15 1 -0.017837720 0.017670915 0.005073976 16 1 -0.011792351 0.001004360 -0.009198719 17 16 0.013358932 -0.022322643 0.021349966 18 8 0.011358276 0.024007723 -0.002177254 19 8 -0.023476775 -0.004591018 -0.015913845 ------------------------------------------------------------------- Cartesian Forces: Max 0.026719003 RMS 0.010951898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028542293 RMS 0.006476820 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 --- -0.04844 0.00221 0.00395 0.00703 0.00886 Eigenvalues --- 0.01040 0.01127 0.01780 0.01978 0.02163 Eigenvalues --- 0.02291 0.02390 0.02530 0.02604 0.02821 Eigenvalues --- 0.03086 0.03384 0.03753 0.05016 0.06330 Eigenvalues --- 0.08879 0.09588 0.10056 0.10222 0.10934 Eigenvalues --- 0.11132 0.11229 0.12791 0.15307 0.15907 Eigenvalues --- 0.17005 0.17480 0.19248 0.22757 0.24131 Eigenvalues --- 0.25058 0.25153 0.26430 0.26447 0.27706 Eigenvalues --- 0.28134 0.35267 0.42479 0.48223 0.52750 Eigenvalues --- 0.53739 0.60254 0.62009 0.71824 0.85133 Eigenvalues --- 0.98710 Eigenvectors required to have negative eigenvalues: R15 R18 A29 D40 A34 1 -0.66390 -0.50373 0.20560 0.17486 0.16778 D30 D27 A24 D44 A33 1 0.15788 0.15482 0.13713 0.13160 -0.12254 RFO step: Lambda0=3.168556977D-04 Lambda=-3.09545441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.06732194 RMS(Int)= 0.00317160 Iteration 2 RMS(Cart)= 0.00312558 RMS(Int)= 0.00112853 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00112852 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56520 -0.00229 0.00000 -0.00722 -0.00705 2.55815 R2 2.72754 0.00286 0.00000 0.01092 0.01123 2.73876 R3 2.05626 -0.00011 0.00000 -0.00021 -0.00021 2.05605 R4 2.74537 0.00398 0.00000 0.01464 0.01451 2.75989 R5 2.05975 0.00001 0.00000 0.00042 0.00042 2.06017 R6 2.75138 0.00909 0.00000 0.01730 0.01716 2.76853 R7 2.60281 0.00617 0.00000 -0.01953 -0.01919 2.58362 R8 2.75293 0.00409 0.00000 0.01329 0.01313 2.76606 R9 2.61305 0.00683 0.00000 -0.02014 -0.02031 2.59274 R10 2.56535 -0.00222 0.00000 -0.00702 -0.00688 2.55847 R11 2.05845 -0.00001 0.00000 0.00029 0.00029 2.05874 R12 2.05949 0.00000 0.00000 -0.00012 -0.00012 2.05937 R13 2.03981 -0.00200 0.00000 -0.00038 -0.00038 2.03943 R14 2.05878 0.00048 0.00000 -0.01133 -0.01133 2.04745 R15 4.03766 -0.00096 0.00000 0.08550 0.08528 4.12294 R16 2.06463 -0.00001 0.00000 -0.01177 -0.01177 2.05286 R17 2.03288 -0.00229 0.00000 0.00138 0.00138 2.03426 R18 4.62780 0.00049 0.00000 0.04581 0.04580 4.67360 R19 2.65044 0.02462 0.00000 0.04434 0.04438 2.69482 R20 2.61589 0.02854 0.00000 0.05167 0.05167 2.66756 A1 2.09781 0.00059 0.00000 0.00067 0.00078 2.09858 A2 2.11702 0.00057 0.00000 0.00628 0.00623 2.12324 A3 2.06836 -0.00116 0.00000 -0.00695 -0.00701 2.06136 A4 2.11992 0.00101 0.00000 0.00438 0.00405 2.12397 A5 2.10811 0.00046 0.00000 0.00576 0.00592 2.11403 A6 2.05507 -0.00148 0.00000 -0.01017 -0.01001 2.04506 A7 2.06927 -0.00149 0.00000 -0.00587 -0.00572 2.06354 A8 2.11143 -0.00029 0.00000 -0.00529 -0.00387 2.10756 A9 2.10134 0.00176 0.00000 0.01051 0.00885 2.11019 A10 2.04818 -0.00223 0.00000 -0.00388 -0.00351 2.04467 A11 2.13716 0.00314 0.00000 0.00762 0.00535 2.14251 A12 2.09784 -0.00091 0.00000 -0.00378 -0.00208 2.09577 A13 2.12335 0.00121 0.00000 0.00369 0.00328 2.12663 A14 2.05349 -0.00164 0.00000 -0.00934 -0.00914 2.04434 A15 2.10619 0.00043 0.00000 0.00557 0.00577 2.11195 A16 2.10728 0.00089 0.00000 0.00072 0.00079 2.10807 A17 2.06404 -0.00131 0.00000 -0.00690 -0.00694 2.05710 A18 2.11187 0.00042 0.00000 0.00618 0.00615 2.11802 A19 2.08399 0.00504 0.00000 0.03197 0.03061 2.11459 A20 1.90292 0.01781 0.00000 0.11486 0.11227 2.01519 A21 1.79271 -0.01017 0.00000 -0.06439 -0.06341 1.72931 A22 2.23794 -0.01778 0.00000 -0.11226 -0.11455 2.12339 A23 1.69931 -0.00170 0.00000 -0.00446 -0.00284 1.69646 A24 1.54467 -0.00385 0.00000 -0.03825 -0.03360 1.51107 A25 1.85787 0.01753 0.00000 0.12087 0.11996 1.97783 A26 2.05284 0.00354 0.00000 0.03236 0.03151 2.08435 A27 1.92573 -0.00521 0.00000 -0.04917 -0.04911 1.87662 A28 2.28084 -0.01593 0.00000 -0.12502 -0.12654 2.15430 A29 1.38154 -0.00296 0.00000 -0.00118 0.00283 1.38438 A30 1.80928 -0.00461 0.00000 -0.02710 -0.02611 1.78317 A31 1.68811 -0.00292 0.00000 0.00000 -0.00295 1.68516 A32 1.76828 0.00294 0.00000 -0.00100 -0.00264 1.76564 A33 2.47426 -0.00297 0.00000 -0.07060 -0.06948 2.40478 A34 1.95195 0.00548 0.00000 0.01521 0.01543 1.96739 D1 -0.02693 -0.00059 0.00000 -0.00540 -0.00538 -0.03230 D2 3.12881 0.00011 0.00000 -0.00270 -0.00266 3.12616 D3 3.11615 -0.00071 0.00000 -0.00499 -0.00499 3.11115 D4 -0.01130 -0.00001 0.00000 -0.00229 -0.00228 -0.01357 D5 0.00757 -0.00014 0.00000 -0.00089 -0.00090 0.00667 D6 -3.13591 -0.00006 0.00000 -0.00038 -0.00041 -3.13632 D7 -3.13546 -0.00002 0.00000 -0.00128 -0.00126 -3.13672 D8 0.00424 0.00005 0.00000 -0.00077 -0.00077 0.00347 D9 0.01657 0.00071 0.00000 0.00434 0.00433 0.02090 D10 3.10691 0.00036 0.00000 -0.00998 -0.00992 3.09699 D11 -3.13875 0.00005 0.00000 0.00184 0.00183 -3.13692 D12 -0.04842 -0.00029 0.00000 -0.01248 -0.01241 -0.06083 D13 0.01199 -0.00019 0.00000 0.00249 0.00243 0.01442 D14 -3.13195 -0.00173 0.00000 -0.01869 -0.01866 3.13257 D15 -3.07865 0.00022 0.00000 0.01719 0.01708 -3.06157 D16 0.06059 -0.00132 0.00000 -0.00399 -0.00401 0.05658 D17 -0.26303 -0.00214 0.00000 0.03309 0.03220 -0.23083 D18 2.54738 0.00803 0.00000 0.10433 0.10674 2.65411 D19 -2.11550 0.00455 0.00000 0.06776 0.06638 -2.04912 D20 2.82636 -0.00259 0.00000 0.01802 0.01714 2.84350 D21 -0.64641 0.00759 0.00000 0.08926 0.09167 -0.55474 D22 0.97389 0.00410 0.00000 0.05270 0.05132 1.02521 D23 -0.03126 -0.00051 0.00000 -0.00872 -0.00864 -0.03990 D24 3.12939 -0.00019 0.00000 -0.00381 -0.00376 3.12563 D25 3.11262 0.00098 0.00000 0.01194 0.01185 3.12448 D26 -0.00991 0.00130 0.00000 0.01685 0.01673 0.00682 D27 0.69039 -0.00519 0.00000 -0.06276 -0.06491 0.62547 D28 -2.84992 0.00120 0.00000 -0.03772 -0.03713 -2.88706 D29 -0.78047 -0.00660 0.00000 -0.09014 -0.08924 -0.86971 D30 -2.45362 -0.00678 0.00000 -0.08453 -0.08660 -2.54022 D31 0.28925 -0.00039 0.00000 -0.05949 -0.05882 0.23043 D32 2.35870 -0.00818 0.00000 -0.11191 -0.11093 2.24777 D33 0.02219 0.00073 0.00000 0.00815 0.00811 0.03030 D34 -3.11746 0.00066 0.00000 0.00764 0.00762 -3.10984 D35 -3.13903 0.00038 0.00000 0.00293 0.00288 -3.13615 D36 0.00451 0.00031 0.00000 0.00242 0.00239 0.00690 D37 -1.45409 0.00004 0.00000 0.00957 0.01044 -1.44366 D38 2.69184 -0.00172 0.00000 -0.00389 -0.00346 2.68838 D39 0.45138 0.01692 0.00000 0.11540 0.11647 0.56785 D40 0.20782 0.00859 0.00000 0.10243 0.10028 0.30809 D41 2.75802 0.00514 0.00000 0.02144 0.01958 2.77760 D42 -1.60171 -0.00977 0.00000 -0.03199 -0.03240 -1.63410 D43 0.94850 -0.01322 0.00000 -0.11297 -0.11309 0.83541 D44 2.42075 0.00688 0.00000 0.09571 0.09553 2.51628 D45 -1.31223 0.00344 0.00000 0.01472 0.01483 -1.29739 D46 0.65797 -0.00037 0.00000 -0.05029 -0.05120 0.60677 D47 -1.40075 0.00109 0.00000 0.00849 0.00697 -1.39378 Item Value Threshold Converged? Maximum Force 0.028542 0.000450 NO RMS Force 0.006477 0.000300 NO Maximum Displacement 0.246249 0.001800 NO RMS Displacement 0.067741 0.001200 NO Predicted change in Energy=-1.739051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.366800 0.357754 0.041560 2 6 0 2.325784 1.176420 -0.238829 3 6 0 0.992236 0.652525 -0.521944 4 6 0 0.792089 -0.797868 -0.470366 5 6 0 1.950645 -1.619899 -0.117468 6 6 0 3.170272 -1.076658 0.107031 7 1 0 0.014918 2.551360 -0.526070 8 1 0 4.366080 0.747115 0.224902 9 1 0 2.454247 2.258324 -0.277616 10 6 0 -0.056972 1.498447 -0.751717 11 6 0 -0.422883 -1.388585 -0.709799 12 1 0 1.797731 -2.697237 -0.064231 13 1 0 4.033890 -1.698924 0.340602 14 1 0 -1.002592 -0.883952 -1.477515 15 1 0 -0.841980 1.105177 -1.386534 16 1 0 -0.574373 -2.417683 -0.432618 17 16 0 -2.104590 -0.221829 0.678393 18 8 0 -1.323203 0.942940 0.935937 19 8 0 -3.296771 -0.551631 -0.001746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353717 0.000000 3 C 2.458248 1.460469 0.000000 4 C 2.868217 2.510706 1.465045 0.000000 5 C 2.437601 2.823980 2.499212 1.463736 0.000000 6 C 1.449292 2.430873 2.851232 2.463100 1.353884 7 H 4.045891 2.704269 2.135590 3.438667 4.616644 8 H 1.088015 2.135921 3.456812 3.955222 3.399162 9 H 2.132322 1.090194 2.185353 3.484284 3.914062 10 C 3.694954 2.458512 1.367193 2.464371 3.762563 11 C 4.239804 3.788962 2.490779 1.372018 2.457234 12 H 3.436007 3.913381 3.475518 2.187204 1.089437 13 H 2.182741 3.394256 3.940172 3.461046 2.134475 14 H 4.789678 4.105797 2.693180 2.059768 3.333610 15 H 4.506876 3.370020 2.077682 2.670418 4.103088 16 H 4.843629 4.622342 3.447958 2.119539 2.666738 17 S 5.538735 4.735463 3.434477 3.168946 4.362674 18 O 4.810248 3.840533 2.751547 3.079377 4.289043 19 O 6.725477 5.886891 4.485105 4.122986 5.356301 6 7 8 9 10 6 C 0.000000 7 H 4.849701 0.000000 8 H 2.184032 4.769892 0.000000 9 H 3.432602 2.469398 2.488249 0.000000 10 C 4.217075 1.079218 4.591479 2.666160 0.000000 11 C 3.698009 3.968450 5.326260 4.665255 2.910429 12 H 2.130605 5.562328 4.306225 5.003413 4.638569 13 H 1.089774 5.913390 2.471203 4.305495 5.305798 14 H 4.467742 3.707013 5.863552 4.823214 2.663983 15 H 4.805134 1.888417 5.463408 3.663954 1.083463 16 H 4.013967 5.004737 5.903927 5.573294 3.963029 17 S 5.374138 3.692374 6.558512 5.277131 3.032705 18 O 4.995716 2.552459 5.736886 4.179961 2.181766 19 O 6.489232 4.568452 7.775435 6.406727 3.906605 11 12 13 14 15 11 C 0.000000 12 H 2.657151 0.000000 13 H 4.589388 2.482121 0.000000 14 H 1.086326 3.623145 5.416261 0.000000 15 H 2.617721 4.814033 5.883885 1.997676 0.000000 16 H 1.076486 2.416761 4.727639 1.904603 3.659524 17 S 2.473163 4.680517 6.322725 2.510129 2.760264 18 O 2.992496 4.898107 6.002693 3.043859 2.377345 19 O 3.075884 5.528244 7.427791 2.748015 3.269350 16 17 18 19 16 H 0.000000 17 S 2.897876 0.000000 18 O 3.705061 1.426037 0.000000 19 O 3.328551 1.411613 2.647255 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 -3.208456 0.472527 -0.324929 2 6 0 -2.192570 1.281417 0.057459 3 6 0 -0.890105 0.746470 0.445257 4 6 0 -0.691273 -0.703845 0.386836 5 6 0 -1.818042 -1.514340 -0.077934 6 6 0 -3.011980 -0.961564 -0.397234 7 1 0 0.089790 2.640198 0.565017 8 1 0 -4.186931 0.869699 -0.586878 9 1 0 -2.320156 2.363156 0.103139 10 6 0 0.138387 1.583399 0.778382 11 6 0 0.496579 -1.304311 0.719820 12 1 0 -1.664838 -2.591397 -0.135831 13 1 0 -3.854471 -1.575712 -0.714468 14 1 0 1.009900 -0.815127 1.542806 15 1 0 0.864568 1.175983 1.471610 16 1 0 0.667778 -2.329467 0.439520 17 16 0 2.295389 -0.123229 -0.499139 18 8 0 1.543053 1.049389 -0.803341 19 8 0 3.423558 -0.469911 0.275262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2736947 0.6080646 0.5259531 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 333.8063069599 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= 0.999975 0.005925 -0.001517 -0.003554 Ang= 0.81 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) = 0.115924854081E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930563 0.001891636 -0.000178641 2 6 0.001290649 -0.001087875 0.005691387 3 6 0.002380898 0.001620278 0.001176655 4 6 0.002874891 -0.005405407 0.000000863 5 6 0.001314351 0.001029677 0.006792127 6 6 -0.001627805 -0.001452691 -0.000103765 7 1 -0.005780712 0.000422239 -0.002473627 8 1 0.000122654 -0.000485180 -0.000138304 9 1 -0.000490231 0.000030963 -0.000254409 10 6 0.015698937 -0.008109982 -0.009817753 11 6 0.016353809 0.011849692 -0.006263122 12 1 -0.000491249 0.000098632 -0.000305129 13 1 0.000330154 0.000374983 -0.000298805 14 1 -0.012859790 -0.009019787 0.003109452 15 1 -0.010688557 0.010026006 0.005431283 16 1 -0.007176326 0.000137670 -0.006069169 17 16 0.006163862 -0.010171446 0.011642068 18 8 -0.003545906 0.005724462 -0.005028455 19 8 -0.002939065 0.002526129 -0.002912656 ------------------------------------------------------------------- Cartesian Forces: Max 0.016353809 RMS 0.005919618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010173845 RMS 0.003211947 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 --- -0.04827 0.00251 0.00409 0.00703 0.00890 Eigenvalues --- 0.01031 0.01124 0.01799 0.01970 0.02152 Eigenvalues --- 0.02273 0.02383 0.02517 0.02589 0.02817 Eigenvalues --- 0.03090 0.03340 0.03724 0.04897 0.06149 Eigenvalues --- 0.08478 0.09107 0.09909 0.10204 0.10933 Eigenvalues --- 0.11130 0.11226 0.12674 0.15305 0.15902 Eigenvalues --- 0.16958 0.17074 0.19047 0.22745 0.24122 Eigenvalues --- 0.25035 0.25140 0.26429 0.26444 0.27705 Eigenvalues --- 0.28133 0.35246 0.42404 0.48077 0.52732 Eigenvalues --- 0.53700 0.60097 0.61771 0.71755 0.84918 Eigenvalues --- 0.98626 Eigenvectors required to have negative eigenvalues: R15 R18 A29 D40 A34 1 -0.66365 -0.50395 0.21094 0.16866 0.16524 D30 D27 A24 D44 A33 1 0.16042 0.15718 0.14141 0.13136 -0.11858 RFO step: Lambda0=9.500654649D-06 Lambda=-1.66448617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.08992469 RMS(Int)= 0.00475564 Iteration 2 RMS(Cart)= 0.00523259 RMS(Int)= 0.00161034 Iteration 3 RMS(Cart)= 0.00001715 RMS(Int)= 0.00161030 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00161030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55815 -0.00131 0.00000 -0.00358 -0.00326 2.55490 R2 2.73876 0.00056 0.00000 0.00470 0.00523 2.74399 R3 2.05605 -0.00008 0.00000 -0.00018 -0.00018 2.05587 R4 2.75989 0.00078 0.00000 0.00752 0.00732 2.76721 R5 2.06017 -0.00002 0.00000 0.00051 0.00051 2.06068 R6 2.76853 0.00333 0.00000 0.01145 0.01124 2.77978 R7 2.58362 0.00334 0.00000 -0.01151 -0.01065 2.57297 R8 2.76606 0.00087 0.00000 0.00597 0.00567 2.77173 R9 2.59274 0.00330 0.00000 -0.01350 -0.01401 2.57873 R10 2.55847 -0.00132 0.00000 -0.00344 -0.00322 2.55525 R11 2.05874 -0.00004 0.00000 0.00013 0.00013 2.05887 R12 2.05937 -0.00002 0.00000 -0.00002 -0.00002 2.05935 R13 2.03943 -0.00049 0.00000 0.00367 0.00367 2.04309 R14 2.04745 0.00092 0.00000 -0.00500 -0.00500 2.04244 R15 4.12294 0.00088 0.00000 0.07323 0.07303 4.19597 R16 2.05286 0.00048 0.00000 -0.00734 -0.00734 2.04552 R17 2.03426 -0.00068 0.00000 0.00581 0.00581 2.04008 R18 4.67360 0.00090 0.00000 0.01941 0.01918 4.69278 R19 2.69482 0.00254 0.00000 0.02405 0.02410 2.71892 R20 2.66756 0.00330 0.00000 0.03231 0.03231 2.69987 A1 2.09858 0.00024 0.00000 0.00032 0.00055 2.09913 A2 2.12324 0.00037 0.00000 0.00403 0.00391 2.12715 A3 2.06136 -0.00061 0.00000 -0.00435 -0.00446 2.05689 A4 2.12397 0.00041 0.00000 0.00313 0.00263 2.12660 A5 2.11403 0.00035 0.00000 0.00341 0.00367 2.11770 A6 2.04506 -0.00076 0.00000 -0.00651 -0.00626 2.03880 A7 2.06354 -0.00064 0.00000 -0.00452 -0.00439 2.05915 A8 2.10756 -0.00007 0.00000 -0.00766 -0.00541 2.10215 A9 2.11019 0.00068 0.00000 0.01097 0.00839 2.11859 A10 2.04467 -0.00080 0.00000 -0.00159 -0.00089 2.04378 A11 2.14251 0.00086 0.00000 0.00603 0.00196 2.14447 A12 2.09577 -0.00009 0.00000 -0.00503 -0.00203 2.09374 A13 2.12663 0.00040 0.00000 0.00193 0.00122 2.12785 A14 2.04434 -0.00079 0.00000 -0.00537 -0.00501 2.03933 A15 2.11195 0.00038 0.00000 0.00338 0.00373 2.11568 A16 2.10807 0.00037 0.00000 0.00048 0.00061 2.10867 A17 2.05710 -0.00068 0.00000 -0.00442 -0.00448 2.05262 A18 2.11802 0.00031 0.00000 0.00394 0.00387 2.12189 A19 2.11459 0.00239 0.00000 0.02238 0.02171 2.13631 A20 2.01519 0.00978 0.00000 0.10316 0.09969 2.11488 A21 1.72931 -0.00583 0.00000 -0.07944 -0.07847 1.65083 A22 2.12339 -0.01015 0.00000 -0.10046 -0.10203 2.02136 A23 1.69646 -0.00020 0.00000 0.01867 0.02041 1.71688 A24 1.51107 -0.00220 0.00000 -0.04144 -0.03550 1.47556 A25 1.97783 0.01017 0.00000 0.11990 0.11945 2.09727 A26 2.08435 0.00210 0.00000 0.02480 0.02470 2.10905 A27 1.87662 -0.00429 0.00000 -0.07433 -0.07496 1.80166 A28 2.15430 -0.00975 0.00000 -0.12578 -0.12682 2.02748 A29 1.38438 -0.00088 0.00000 0.02786 0.03314 1.41751 A30 1.78317 -0.00206 0.00000 -0.01193 -0.01063 1.77254 A31 1.68516 -0.00066 0.00000 0.00586 -0.00013 1.68503 A32 1.76564 0.00099 0.00000 -0.01676 -0.01996 1.74569 A33 2.40478 -0.00389 0.00000 -0.10442 -0.10280 2.30198 A34 1.96739 0.00390 0.00000 0.03647 0.03586 2.00324 D1 -0.03230 -0.00033 0.00000 -0.00156 -0.00157 -0.03387 D2 3.12616 0.00004 0.00000 -0.00406 -0.00408 3.12207 D3 3.11115 -0.00038 0.00000 0.00086 0.00086 3.11201 D4 -0.01357 -0.00001 0.00000 -0.00164 -0.00165 -0.01523 D5 0.00667 -0.00011 0.00000 -0.00030 -0.00030 0.00637 D6 -3.13632 -0.00003 0.00000 0.00123 0.00123 -3.13510 D7 -3.13672 -0.00006 0.00000 -0.00262 -0.00263 -3.13934 D8 0.00347 0.00002 0.00000 -0.00110 -0.00110 0.00237 D9 0.02090 0.00041 0.00000 -0.00178 -0.00175 0.01915 D10 3.09699 0.00005 0.00000 -0.02226 -0.02232 3.07467 D11 -3.13692 0.00007 0.00000 0.00071 0.00074 -3.13618 D12 -0.06083 -0.00029 0.00000 -0.01977 -0.01983 -0.08066 D13 0.01442 -0.00010 0.00000 0.00650 0.00647 0.02088 D14 3.13257 -0.00134 0.00000 -0.02278 -0.02281 3.10976 D15 -3.06157 0.00029 0.00000 0.02773 0.02779 -3.03378 D16 0.05658 -0.00095 0.00000 -0.00154 -0.00148 0.05510 D17 -0.23083 -0.00062 0.00000 0.05323 0.05253 -0.17830 D18 2.65411 0.00636 0.00000 0.14367 0.14642 2.80053 D19 -2.04912 0.00273 0.00000 0.07627 0.07425 -1.97487 D20 2.84350 -0.00104 0.00000 0.03160 0.03075 2.87424 D21 -0.55474 0.00594 0.00000 0.12204 0.12463 -0.43011 D22 1.02521 0.00231 0.00000 0.05464 0.05246 1.07767 D23 -0.03990 -0.00032 0.00000 -0.00854 -0.00854 -0.04844 D24 3.12563 -0.00018 0.00000 -0.00560 -0.00560 3.12003 D25 3.12448 0.00087 0.00000 0.01976 0.01978 -3.13893 D26 0.00682 0.00102 0.00000 0.02270 0.02272 0.02954 D27 0.62547 -0.00443 0.00000 -0.08462 -0.08704 0.53843 D28 -2.88706 0.00016 0.00000 -0.06176 -0.06117 -2.94823 D29 -0.86971 -0.00457 0.00000 -0.11966 -0.11784 -0.98755 D30 -2.54022 -0.00571 0.00000 -0.11468 -0.11710 -2.65733 D31 0.23043 -0.00113 0.00000 -0.09182 -0.09123 0.13920 D32 2.24777 -0.00586 0.00000 -0.14972 -0.14790 2.09987 D33 0.03030 0.00046 0.00000 0.00555 0.00555 0.03586 D34 -3.10984 0.00037 0.00000 0.00397 0.00397 -3.10587 D35 -3.13615 0.00029 0.00000 0.00237 0.00237 -3.13377 D36 0.00690 0.00021 0.00000 0.00079 0.00079 0.00769 D37 -1.44366 0.00035 0.00000 0.04422 0.04481 -1.39885 D38 2.68838 -0.00060 0.00000 0.03606 0.03661 2.72499 D39 0.56785 0.00988 0.00000 0.14181 0.14394 0.71179 D40 0.30809 0.00625 0.00000 0.15231 0.14842 0.45652 D41 2.77760 0.00207 0.00000 0.03215 0.02905 2.80666 D42 -1.63410 -0.00455 0.00000 0.01292 0.01232 -1.62178 D43 0.83541 -0.00874 0.00000 -0.10724 -0.10705 0.72836 D44 2.51628 0.00540 0.00000 0.13723 0.13664 2.65292 D45 -1.29739 0.00121 0.00000 0.01707 0.01727 -1.28013 D46 0.60677 -0.00168 0.00000 -0.08857 -0.09060 0.51616 D47 -1.39378 0.00001 0.00000 -0.00295 -0.00586 -1.39964 Item Value Threshold Converged? Maximum Force 0.010174 0.000450 NO RMS Force 0.003212 0.000300 NO Maximum Displacement 0.355724 0.001800 NO RMS Displacement 0.090633 0.001200 NO Predicted change in Energy=-1.071705D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.338429 0.360709 0.097530 2 6 0 2.316959 1.180190 -0.238527 3 6 0 0.992656 0.661331 -0.586830 4 6 0 0.787309 -0.794472 -0.538934 5 6 0 1.926441 -1.616405 -0.116886 6 6 0 3.133678 -1.075359 0.162827 7 1 0 0.028252 2.576056 -0.650774 8 1 0 4.329731 0.743857 0.330090 9 1 0 2.446611 2.262293 -0.275341 10 6 0 -0.036509 1.514498 -0.845208 11 6 0 -0.414462 -1.382145 -0.808259 12 1 0 1.763619 -2.692324 -0.062932 13 1 0 3.985143 -1.694584 0.444165 14 1 0 -1.097532 -0.925382 -1.512863 15 1 0 -0.908823 1.188877 -1.394025 16 1 0 -0.579796 -2.427261 -0.594132 17 16 0 -1.954159 -0.293513 0.807616 18 8 0 -1.207483 0.928329 0.947961 19 8 0 -3.208740 -0.578900 0.186495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351993 0.000000 3 C 2.461986 1.464346 0.000000 4 C 2.871888 2.515823 1.470995 0.000000 5 C 2.438989 2.826348 2.506169 1.466737 0.000000 6 C 1.452059 2.432203 2.856930 2.465118 1.352180 7 H 4.052776 2.712299 2.144839 3.456752 4.633021 8 H 1.087918 2.136577 3.461737 3.958587 3.398004 9 H 2.133166 1.090464 2.184969 3.488063 3.916630 10 C 3.689199 2.453291 1.361555 2.470592 3.766454 11 C 4.235821 3.788247 2.490945 1.364606 2.452080 12 H 3.439009 3.915786 3.480784 2.186687 1.089506 13 H 2.182343 3.393115 3.945664 3.464509 2.135215 14 H 4.891334 4.209052 2.782819 2.125630 3.401570 15 H 4.577090 3.426503 2.132016 2.746220 4.188008 16 H 4.858360 4.640188 3.465842 2.130263 2.677027 17 S 5.379937 4.637744 3.397047 3.095126 4.202833 18 O 4.659479 3.727316 2.695827 3.026235 4.175051 19 O 6.614847 5.814498 4.448363 4.067078 5.247717 6 7 8 9 10 6 C 0.000000 7 H 4.861938 0.000000 8 H 2.183590 4.777213 0.000000 9 H 3.435691 2.467358 2.493659 0.000000 10 C 4.215872 1.081158 4.586858 2.655152 0.000000 11 C 3.691398 3.985994 5.321944 4.663868 2.921430 12 H 2.131338 5.577892 4.306592 5.005979 4.642173 13 H 1.089763 5.924039 2.465309 4.306001 5.304184 14 H 4.553412 3.777652 5.969759 4.924803 2.743091 15 H 4.887981 1.831610 5.532907 3.696297 1.080815 16 H 4.023743 5.040447 5.917232 5.590410 3.986936 17 S 5.187785 3.780381 6.386818 5.203049 3.110967 18 O 4.845294 2.607298 5.574633 4.077785 2.220412 19 O 6.361862 4.597052 7.654988 6.345759 3.938245 11 12 13 14 15 11 C 0.000000 12 H 2.648795 0.000000 13 H 4.585052 2.487529 0.000000 14 H 1.082444 3.662044 5.500474 0.000000 15 H 2.682848 4.896680 5.970275 2.125989 0.000000 16 H 1.079561 2.417442 4.738517 1.835145 3.718137 17 S 2.483312 4.509326 6.113134 2.552977 2.852619 18 O 3.008567 4.791501 5.839251 3.082853 2.375285 19 O 3.072902 5.408616 7.284442 2.732227 3.303437 16 17 18 19 16 H 0.000000 17 S 2.899423 0.000000 18 O 3.745934 1.438791 0.000000 19 O 3.307138 1.428709 2.618510 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 -3.140446 0.428757 -0.417058 2 6 0 -2.169531 1.264707 0.014680 3 6 0 -0.882100 0.766643 0.503312 4 6 0 -0.654850 -0.686644 0.491477 5 6 0 -1.733846 -1.527363 -0.037936 6 6 0 -2.912230 -1.004955 -0.446458 7 1 0 0.046660 2.694577 0.647556 8 1 0 -4.107000 0.796584 -0.754761 9 1 0 -2.315715 2.345258 0.027061 10 6 0 0.104097 1.635704 0.858250 11 6 0 0.519753 -1.255835 0.889568 12 1 0 -1.552975 -2.601435 -0.063993 13 1 0 -3.722221 -1.637926 -0.808184 14 1 0 1.120437 -0.783893 1.656467 15 1 0 0.918837 1.326545 1.497609 16 1 0 0.719334 -2.300461 0.704158 17 16 0 2.204934 -0.160740 -0.569120 18 8 0 1.461713 1.049744 -0.798179 19 8 0 3.391865 -0.423932 0.181303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1580972 0.6300663 0.5477517 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3447010384 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= 0.999908 0.012291 -0.002233 -0.005263 Ang= 1.55 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) = 0.699318674208E-03 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 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 -0.000924483 0.000671369 -0.000090009 2 6 0.000128219 -0.000954971 0.002878816 3 6 -0.000027274 0.000557612 -0.000417896 4 6 0.001108072 -0.001741990 -0.001186969 5 6 0.000142727 0.001015417 0.003852391 6 6 -0.001124953 -0.000266197 -0.000177508 7 1 -0.001225384 0.000217523 -0.001295521 8 1 0.000009154 -0.000181217 0.000007169 9 1 -0.000143071 -0.000027641 -0.000187309 10 6 0.008857181 -0.003481365 -0.006031892 11 6 0.007384558 0.004077769 -0.004183126 12 1 -0.000153729 0.000078460 -0.000202795 13 1 0.000123059 0.000144405 -0.000073160 14 1 -0.005223970 -0.002217741 0.002817657 15 1 -0.004588199 0.003175992 0.004001481 16 1 -0.002742137 -0.000105973 -0.003020760 17 16 0.000002069 -0.001373055 0.002995984 18 8 -0.008124668 -0.002525801 -0.002446434 19 8 0.006522830 0.002937404 0.002759880 ------------------------------------------------------------------- Cartesian Forces: Max 0.008857181 RMS 0.002976428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007514429 RMS 0.001670155 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04852 0.00228 0.00393 0.00705 0.00891 Eigenvalues --- 0.01026 0.01125 0.01834 0.01973 0.02127 Eigenvalues --- 0.02243 0.02375 0.02498 0.02577 0.02814 Eigenvalues --- 0.03091 0.03294 0.03678 0.04834 0.06098 Eigenvalues --- 0.08226 0.08873 0.09757 0.10197 0.10933 Eigenvalues --- 0.11129 0.11225 0.12490 0.15303 0.15893 Eigenvalues --- 0.16545 0.16967 0.18725 0.22731 0.24107 Eigenvalues --- 0.25013 0.25119 0.26427 0.26441 0.27702 Eigenvalues --- 0.28133 0.35227 0.42316 0.47855 0.52707 Eigenvalues --- 0.53649 0.59979 0.61435 0.71646 0.84522 Eigenvalues --- 0.98574 Eigenvectors required to have negative eigenvalues: R15 R18 A29 D30 D27 1 0.67216 0.50314 -0.20706 -0.17340 -0.16687 A34 A24 D40 D18 D21 1 -0.16172 -0.14687 -0.14266 0.12824 0.11428 RFO step: Lambda0=1.769878021D-04 Lambda=-6.21302591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09671474 RMS(Int)= 0.00511447 Iteration 2 RMS(Cart)= 0.00618678 RMS(Int)= 0.00158477 Iteration 3 RMS(Cart)= 0.00001615 RMS(Int)= 0.00158472 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00158472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55490 -0.00117 0.00000 -0.00070 -0.00035 2.55454 R2 2.74399 -0.00025 0.00000 -0.00095 -0.00040 2.74360 R3 2.05587 -0.00005 0.00000 -0.00019 -0.00019 2.05567 R4 2.76721 -0.00033 0.00000 -0.00005 -0.00025 2.76697 R5 2.06068 -0.00004 0.00000 0.00043 0.00043 2.06111 R6 2.77978 -0.00025 0.00000 0.00264 0.00284 2.78262 R7 2.57297 -0.00080 0.00000 -0.00035 0.00099 2.57395 R8 2.77173 -0.00019 0.00000 -0.00073 -0.00105 2.77069 R9 2.57873 0.00012 0.00000 -0.00162 -0.00216 2.57658 R10 2.55525 -0.00108 0.00000 -0.00059 -0.00037 2.55488 R11 2.05887 -0.00006 0.00000 -0.00006 -0.00006 2.05880 R12 2.05935 0.00000 0.00000 0.00018 0.00018 2.05954 R13 2.04309 -0.00009 0.00000 0.00351 0.00351 2.04660 R14 2.04244 0.00071 0.00000 0.00117 0.00117 2.04361 R15 4.19597 0.00218 0.00000 -0.00246 -0.00264 4.19333 R16 2.04552 0.00053 0.00000 0.00007 0.00007 2.04559 R17 2.04008 -0.00008 0.00000 0.00564 0.00564 2.04572 R18 4.69278 0.00091 0.00000 -0.04745 -0.04795 4.64483 R19 2.71892 -0.00530 0.00000 0.00003 -0.00036 2.71856 R20 2.69987 -0.00751 0.00000 0.00344 0.00344 2.70331 A1 2.09913 0.00003 0.00000 -0.00024 0.00003 2.09916 A2 2.12715 0.00016 0.00000 0.00116 0.00102 2.12817 A3 2.05689 -0.00019 0.00000 -0.00092 -0.00106 2.05584 A4 2.12660 0.00006 0.00000 0.00147 0.00099 2.12759 A5 2.11770 0.00016 0.00000 0.00019 0.00042 2.11811 A6 2.03880 -0.00022 0.00000 -0.00157 -0.00134 2.03746 A7 2.05915 -0.00004 0.00000 -0.00177 -0.00182 2.05733 A8 2.10215 0.00008 0.00000 -0.00591 -0.00375 2.09839 A9 2.11859 -0.00006 0.00000 0.00649 0.00425 2.12283 A10 2.04378 -0.00021 0.00000 0.00019 0.00094 2.04472 A11 2.14447 -0.00001 0.00000 0.00180 -0.00243 2.14204 A12 2.09374 0.00019 0.00000 -0.00325 -0.00014 2.09360 A13 2.12785 0.00003 0.00000 0.00025 -0.00047 2.12739 A14 2.03933 -0.00024 0.00000 -0.00088 -0.00052 2.03880 A15 2.11568 0.00021 0.00000 0.00068 0.00104 2.11672 A16 2.10867 0.00011 0.00000 0.00035 0.00049 2.10916 A17 2.05262 -0.00024 0.00000 -0.00127 -0.00134 2.05128 A18 2.12189 0.00013 0.00000 0.00092 0.00085 2.12274 A19 2.13631 0.00055 0.00000 0.00793 0.00866 2.14497 A20 2.11488 0.00317 0.00000 0.05148 0.04879 2.16367 A21 1.65083 -0.00185 0.00000 -0.05206 -0.05281 1.59802 A22 2.02136 -0.00325 0.00000 -0.05002 -0.05017 1.97119 A23 1.71688 0.00039 0.00000 0.04307 0.04453 1.76141 A24 1.47556 -0.00145 0.00000 -0.04845 -0.04564 1.42992 A25 2.09727 0.00379 0.00000 0.07088 0.07016 2.16743 A26 2.10905 0.00075 0.00000 0.01013 0.01145 2.12050 A27 1.80166 -0.00225 0.00000 -0.07493 -0.07763 1.72403 A28 2.02748 -0.00355 0.00000 -0.07156 -0.07237 1.95512 A29 1.41751 -0.00035 0.00000 0.04336 0.04674 1.46426 A30 1.77254 -0.00038 0.00000 0.00741 0.00906 1.78160 A31 1.68503 0.00007 0.00000 0.01002 0.00212 1.68714 A32 1.74569 -0.00045 0.00000 -0.02082 -0.02102 1.72466 A33 2.30198 -0.00219 0.00000 -0.05615 -0.05341 2.24857 A34 2.00324 0.00170 0.00000 0.06499 0.06023 2.06347 D1 -0.03387 -0.00004 0.00000 0.00903 0.00892 -0.02496 D2 3.12207 0.00002 0.00000 0.00132 0.00124 3.12331 D3 3.11201 -0.00005 0.00000 0.01093 0.01089 3.12290 D4 -0.01523 0.00001 0.00000 0.00323 0.00320 -0.01202 D5 0.00637 -0.00005 0.00000 0.00084 0.00083 0.00720 D6 -3.13510 0.00000 0.00000 0.00220 0.00228 -3.13282 D7 -3.13934 -0.00004 0.00000 -0.00098 -0.00106 -3.14040 D8 0.00237 0.00001 0.00000 0.00038 0.00039 0.00276 D9 0.01915 0.00003 0.00000 -0.01424 -0.01409 0.00506 D10 3.07467 -0.00016 0.00000 -0.02935 -0.02956 3.04511 D11 -3.13618 -0.00002 0.00000 -0.00685 -0.00673 3.14027 D12 -0.08066 -0.00021 0.00000 -0.02197 -0.02221 -0.10287 D13 0.02088 0.00004 0.00000 0.00967 0.00964 0.03052 D14 3.10976 -0.00067 0.00000 -0.01828 -0.01853 3.09123 D15 -3.03378 0.00023 0.00000 0.02558 0.02576 -3.00802 D16 0.05510 -0.00049 0.00000 -0.00237 -0.00241 0.05269 D17 -0.17830 0.00044 0.00000 0.06154 0.06113 -0.11717 D18 2.80053 0.00376 0.00000 0.12842 0.12968 2.93022 D19 -1.97487 0.00108 0.00000 0.04264 0.04109 -1.93378 D20 2.87424 0.00025 0.00000 0.04546 0.04474 2.91898 D21 -0.43011 0.00356 0.00000 0.11235 0.11329 -0.31681 D22 1.07767 0.00088 0.00000 0.02656 0.02470 1.10238 D23 -0.04844 -0.00013 0.00000 -0.00045 -0.00056 -0.04900 D24 3.12003 -0.00012 0.00000 -0.00253 -0.00266 3.11737 D25 -3.13893 0.00057 0.00000 0.02649 0.02687 -3.11206 D26 0.02954 0.00058 0.00000 0.02441 0.02476 0.05430 D27 0.53843 -0.00306 0.00000 -0.08550 -0.08686 0.45157 D28 -2.94823 -0.00038 0.00000 -0.06735 -0.06666 -3.01489 D29 -0.98755 -0.00216 0.00000 -0.10850 -0.10650 -1.09405 D30 -2.65733 -0.00381 0.00000 -0.11412 -0.11576 -2.77309 D31 0.13920 -0.00113 0.00000 -0.09596 -0.09556 0.04363 D32 2.09987 -0.00291 0.00000 -0.13711 -0.13540 1.96447 D33 0.03586 0.00014 0.00000 -0.00508 -0.00496 0.03090 D34 -3.10587 0.00009 0.00000 -0.00650 -0.00647 -3.11234 D35 -3.13377 0.00012 0.00000 -0.00294 -0.00279 -3.13656 D36 0.00769 0.00007 0.00000 -0.00435 -0.00430 0.00339 D37 -1.39885 0.00062 0.00000 0.11718 0.11745 -1.28140 D38 2.72499 0.00041 0.00000 0.11263 0.11328 2.83827 D39 0.71179 0.00388 0.00000 0.17047 0.17282 0.88461 D40 0.45652 0.00317 0.00000 0.18848 0.18474 0.64126 D41 2.80666 0.00070 0.00000 0.12505 0.12223 2.92889 D42 -1.62178 -0.00077 0.00000 0.10421 0.10359 -1.51820 D43 0.72836 -0.00324 0.00000 0.04078 0.04107 0.76943 D44 2.65292 0.00289 0.00000 0.17135 0.17009 2.82301 D45 -1.28013 0.00042 0.00000 0.10792 0.10758 -1.17255 D46 0.51616 -0.00210 0.00000 -0.14746 -0.15231 0.36385 D47 -1.39964 -0.00056 0.00000 -0.10301 -0.10379 -1.50343 Item Value Threshold Converged? Maximum Force 0.007514 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.453335 0.001800 NO RMS Displacement 0.097170 0.001200 NO Predicted change in Energy=-4.063124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.303133 0.357409 0.151739 2 6 0 2.307551 1.182693 -0.242087 3 6 0 0.993902 0.674534 -0.642121 4 6 0 0.776379 -0.781162 -0.598682 5 6 0 1.886483 -1.609561 -0.117931 6 6 0 3.082297 -1.075993 0.218508 7 1 0 0.059559 2.608841 -0.768909 8 1 0 4.284632 0.732996 0.432695 9 1 0 2.448749 2.263452 -0.282507 10 6 0 -0.019113 1.540018 -0.924956 11 6 0 -0.423978 -1.356318 -0.894275 12 1 0 1.711591 -2.683650 -0.066008 13 1 0 3.913070 -1.698783 0.549786 14 1 0 -1.168496 -0.911427 -1.541983 15 1 0 -0.945540 1.250735 -1.401974 16 1 0 -0.596007 -2.414654 -0.745150 17 16 0 -1.771055 -0.358033 0.903019 18 8 0 -1.130131 0.929887 0.896418 19 8 0 -3.071700 -0.715187 0.426390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351805 0.000000 3 C 2.462384 1.464216 0.000000 4 C 2.871230 2.515626 1.472499 0.000000 5 C 2.438973 2.826552 2.507701 1.466184 0.000000 6 C 1.451850 2.431881 2.857695 2.464139 1.351983 7 H 4.054296 2.713836 2.151886 3.469140 4.642881 8 H 1.087815 2.136916 3.462305 3.957809 3.397335 9 H 2.133434 1.090693 2.184162 3.488046 3.917073 10 C 3.687161 2.450991 1.362078 2.475306 3.768611 11 C 4.233481 3.785918 2.489643 1.363465 2.450525 12 H 3.439253 3.915965 3.482009 2.185823 1.089473 13 H 2.181373 3.392293 3.946494 3.464078 2.135617 14 H 4.947131 4.261217 2.828601 2.165485 3.442122 15 H 4.611213 3.454355 2.161208 2.781886 4.224975 16 H 4.867447 4.650229 3.475846 2.138502 2.684089 17 S 5.179156 4.507785 3.331461 2.987233 3.998280 18 O 4.531679 3.630118 2.635113 2.966107 4.071567 19 O 6.470270 5.743270 4.427433 3.982818 5.067521 6 7 8 9 10 6 C 0.000000 7 H 4.867231 0.000000 8 H 2.182643 4.776389 0.000000 9 H 3.435738 2.462541 2.494850 0.000000 10 C 4.215420 1.083016 4.584400 2.650743 0.000000 11 C 3.689286 3.996500 5.319502 4.661497 2.924657 12 H 2.131747 5.588716 4.306125 5.006405 4.644620 13 H 1.089860 5.928248 2.462786 4.305374 5.303466 14 H 4.603873 3.807631 6.028274 4.974997 2.776938 15 H 4.925759 1.804287 5.566756 3.714835 1.081434 16 H 4.031199 5.066146 5.925847 5.600826 4.000571 17 S 4.953689 3.866372 6.171134 5.107288 3.164394 18 O 4.714622 2.647181 5.438149 3.997079 2.219014 19 O 6.168069 4.720455 7.497527 6.312700 4.028694 11 12 13 14 15 11 C 0.000000 12 H 2.647356 0.000000 13 H 4.583948 2.489111 0.000000 14 H 1.082479 3.689739 5.551372 0.000000 15 H 2.706753 4.931991 6.009585 2.178131 0.000000 16 H 1.082547 2.420455 4.745641 1.795098 3.740143 17 S 2.457937 4.298410 5.850782 2.578247 2.929608 18 O 2.988640 4.696732 5.697713 3.055767 2.328009 19 O 3.027481 5.195881 7.054764 2.745030 3.424664 16 17 18 19 16 H 0.000000 17 S 2.885635 0.000000 18 O 3.763773 1.438598 0.000000 19 O 3.223314 1.430529 2.587834 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 -3.063970 0.339305 -0.513796 2 6 0 -2.156700 1.227111 -0.048997 3 6 0 -0.882945 0.799124 0.532642 4 6 0 -0.605370 -0.645637 0.594869 5 6 0 -1.615490 -1.546008 0.030347 6 6 0 -2.781127 -1.084213 -0.475511 7 1 0 -0.046901 2.777537 0.665032 8 1 0 -4.017691 0.655885 -0.930372 9 1 0 -2.343647 2.301071 -0.084666 10 6 0 0.053596 1.722353 0.887316 11 6 0 0.571372 -1.150737 1.063045 12 1 0 -1.393982 -2.612359 0.058289 13 1 0 -3.540443 -1.759452 -0.869575 14 1 0 1.213439 -0.641286 1.770131 15 1 0 0.925421 1.499067 1.486953 16 1 0 0.801290 -2.206293 0.993430 17 16 0 2.087906 -0.182511 -0.611506 18 8 0 1.401428 1.073918 -0.751862 19 8 0 3.333551 -0.456641 0.036285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0527723 0.6616358 0.5753377 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 335.6711242181 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= 0.999780 0.019179 -0.002391 -0.008102 Ang= 2.40 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) = -0.326265843188E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 -0.000833842 0.000753698 -0.000107031 2 6 0.000656529 -0.000585870 0.001116150 3 6 -0.003149730 0.001553304 -0.001855786 4 6 -0.002177186 0.000184819 -0.001831909 5 6 0.000622430 0.000481496 0.001542756 6 6 -0.000920548 -0.000389600 -0.000161549 7 1 0.000833658 -0.000444799 -0.000457544 8 1 0.000019723 -0.000046986 0.000000481 9 1 -0.000008817 -0.000037035 -0.000147738 10 6 0.006208908 -0.002627061 -0.002512871 11 6 0.004073980 -0.000222676 -0.001962797 12 1 -0.000041549 0.000028713 -0.000139364 13 1 0.000048108 0.000033410 -0.000002300 14 1 -0.000421563 0.001306378 0.001810547 15 1 -0.000882590 -0.000001947 0.001761031 16 1 -0.000433075 0.000083092 -0.001049038 17 16 -0.003430703 -0.000770861 0.000542831 18 8 -0.004972937 -0.000208158 0.001337730 19 8 0.004809203 0.000910082 0.002116399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006208908 RMS 0.001790039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005304922 RMS 0.001007278 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 --- -0.04756 0.00213 0.00367 0.00708 0.00898 Eigenvalues --- 0.01010 0.01124 0.01845 0.01968 0.02117 Eigenvalues --- 0.02217 0.02369 0.02481 0.02572 0.02813 Eigenvalues --- 0.03090 0.03262 0.03621 0.04806 0.06063 Eigenvalues --- 0.08128 0.08738 0.09632 0.10195 0.10933 Eigenvalues --- 0.11129 0.11224 0.12269 0.15302 0.15877 Eigenvalues --- 0.16175 0.16920 0.18351 0.22717 0.24091 Eigenvalues --- 0.24992 0.25099 0.26424 0.26438 0.27700 Eigenvalues --- 0.28133 0.35218 0.42228 0.47623 0.52686 Eigenvalues --- 0.53587 0.59869 0.61117 0.71507 0.83906 Eigenvalues --- 0.98553 Eigenvectors required to have negative eigenvalues: R15 R18 D30 A29 D27 1 -0.67555 -0.49302 0.19962 0.19810 0.18678 A24 D18 A34 D21 A33 1 0.15975 -0.15821 0.15076 -0.13947 -0.09171 RFO step: Lambda0=6.063048000D-04 Lambda=-1.78820276D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06588025 RMS(Int)= 0.00543757 Iteration 2 RMS(Cart)= 0.00677946 RMS(Int)= 0.00156272 Iteration 3 RMS(Cart)= 0.00001989 RMS(Int)= 0.00156264 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00156264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55454 -0.00108 0.00000 0.00269 0.00303 2.55757 R2 2.74360 0.00002 0.00000 -0.00462 -0.00410 2.73950 R3 2.05567 0.00000 0.00000 -0.00034 -0.00034 2.05533 R4 2.76697 0.00007 0.00000 -0.00578 -0.00595 2.76102 R5 2.06111 -0.00003 0.00000 0.00012 0.00012 2.06123 R6 2.78262 -0.00161 0.00000 -0.00505 -0.00455 2.77807 R7 2.57395 -0.00486 0.00000 0.00616 0.00760 2.58156 R8 2.77069 0.00013 0.00000 -0.00436 -0.00468 2.76601 R9 2.57658 -0.00271 0.00000 0.00388 0.00351 2.58008 R10 2.55488 -0.00091 0.00000 0.00228 0.00247 2.55735 R11 2.05880 -0.00003 0.00000 -0.00038 -0.00038 2.05842 R12 2.05954 0.00002 0.00000 0.00036 0.00036 2.05990 R13 2.04660 -0.00044 0.00000 0.00019 0.00019 2.04679 R14 2.04361 -0.00002 0.00000 0.00296 0.00296 2.04657 R15 4.19333 0.00330 0.00000 -0.13866 -0.13930 4.05402 R16 2.04559 -0.00026 0.00000 0.00244 0.00244 2.04803 R17 2.04572 -0.00016 0.00000 -0.00062 -0.00062 2.04509 R18 4.64483 0.00177 0.00000 -0.08016 -0.08028 4.56455 R19 2.71856 -0.00102 0.00000 -0.00214 -0.00302 2.71553 R20 2.70331 -0.00530 0.00000 -0.01085 -0.01085 2.69245 A1 2.09916 -0.00008 0.00000 -0.00072 -0.00043 2.09874 A2 2.12817 0.00009 0.00000 -0.00056 -0.00071 2.12746 A3 2.05584 -0.00001 0.00000 0.00129 0.00114 2.05698 A4 2.12759 -0.00006 0.00000 -0.00081 -0.00121 2.12638 A5 2.11811 0.00008 0.00000 -0.00117 -0.00097 2.11714 A6 2.03746 -0.00003 0.00000 0.00199 0.00219 2.03965 A7 2.05733 0.00024 0.00000 0.00171 0.00158 2.05891 A8 2.09839 0.00010 0.00000 -0.00137 0.00055 2.09895 A9 2.12283 -0.00033 0.00000 0.00040 -0.00144 2.12140 A10 2.04472 -0.00009 0.00000 0.00130 0.00202 2.04674 A11 2.14204 0.00009 0.00000 -0.00467 -0.00837 2.13366 A12 2.09360 -0.00001 0.00000 0.00259 0.00550 2.09910 A13 2.12739 0.00000 0.00000 -0.00140 -0.00209 2.12529 A14 2.03880 -0.00009 0.00000 0.00074 0.00108 2.03989 A15 2.11672 0.00009 0.00000 0.00076 0.00111 2.11783 A16 2.10916 -0.00001 0.00000 0.00049 0.00062 2.10979 A17 2.05128 -0.00005 0.00000 0.00051 0.00044 2.05172 A18 2.12274 0.00006 0.00000 -0.00100 -0.00106 2.12168 A19 2.14497 -0.00033 0.00000 0.00037 0.00097 2.14594 A20 2.16367 0.00016 0.00000 0.00337 0.00256 2.16623 A21 1.59802 0.00107 0.00000 0.02334 0.02023 1.61825 A22 1.97119 0.00020 0.00000 -0.00411 -0.00385 1.96733 A23 1.76141 -0.00020 0.00000 0.03128 0.03290 1.79431 A24 1.42992 -0.00124 0.00000 -0.05266 -0.05197 1.37795 A25 2.16743 -0.00001 0.00000 -0.00150 -0.00340 2.16403 A26 2.12050 0.00017 0.00000 0.01314 0.01534 2.13584 A27 1.72403 0.00051 0.00000 -0.01605 -0.01862 1.70541 A28 1.95512 0.00003 0.00000 -0.01176 -0.01189 1.94323 A29 1.46426 -0.00080 0.00000 0.00631 0.00707 1.47133 A30 1.78160 -0.00045 0.00000 0.00980 0.01103 1.79263 A31 1.68714 -0.00067 0.00000 -0.01649 -0.02420 1.66294 A32 1.72466 -0.00044 0.00000 0.00337 0.00402 1.72869 A33 2.24857 0.00003 0.00000 0.01530 0.01839 2.26696 A34 2.06347 -0.00058 0.00000 0.08957 0.08224 2.14572 D1 -0.02496 0.00010 0.00000 0.00793 0.00780 -0.01715 D2 3.12331 0.00010 0.00000 0.00702 0.00694 3.13025 D3 3.12290 0.00002 0.00000 0.00493 0.00486 3.12776 D4 -0.01202 0.00002 0.00000 0.00401 0.00400 -0.00802 D5 0.00720 -0.00003 0.00000 -0.00252 -0.00256 0.00464 D6 -3.13282 -0.00006 0.00000 -0.00280 -0.00273 -3.13555 D7 -3.14040 0.00005 0.00000 0.00036 0.00026 -3.14015 D8 0.00276 0.00002 0.00000 0.00008 0.00009 0.00285 D9 0.00506 -0.00009 0.00000 -0.00241 -0.00221 0.00286 D10 3.04511 -0.00005 0.00000 0.00578 0.00557 3.05068 D11 3.14027 -0.00009 0.00000 -0.00154 -0.00139 3.13889 D12 -0.10287 -0.00005 0.00000 0.00665 0.00639 -0.09647 D13 0.03052 0.00001 0.00000 -0.00790 -0.00802 0.02251 D14 3.09123 -0.00012 0.00000 -0.01885 -0.01903 3.07220 D15 -3.00802 -0.00006 0.00000 -0.01611 -0.01603 -3.02404 D16 0.05269 -0.00019 0.00000 -0.02706 -0.02704 0.02565 D17 -0.11717 0.00069 0.00000 0.02672 0.02623 -0.09094 D18 2.93022 0.00106 0.00000 0.02126 0.02167 2.95188 D19 -1.93378 0.00027 0.00000 -0.02680 -0.02766 -1.96144 D20 2.91898 0.00077 0.00000 0.03530 0.03448 2.95346 D21 -0.31681 0.00114 0.00000 0.02984 0.02991 -0.28690 D22 1.10238 0.00035 0.00000 -0.01822 -0.01941 1.08297 D23 -0.04900 0.00006 0.00000 0.01352 0.01347 -0.03552 D24 3.11737 0.00003 0.00000 0.00880 0.00870 3.12607 D25 -3.11206 0.00018 0.00000 0.02450 0.02493 -3.08713 D26 0.05430 0.00016 0.00000 0.01978 0.02016 0.07446 D27 0.45157 -0.00141 0.00000 -0.02734 -0.02764 0.42393 D28 -3.01489 -0.00065 0.00000 -0.02981 -0.02946 -3.04435 D29 -1.09405 -0.00078 0.00000 -0.02397 -0.02326 -1.11731 D30 -2.77309 -0.00155 0.00000 -0.03866 -0.03916 -2.81225 D31 0.04363 -0.00079 0.00000 -0.04112 -0.04098 0.00265 D32 1.96447 -0.00092 0.00000 -0.03529 -0.03478 1.92969 D33 0.03090 -0.00005 0.00000 -0.00856 -0.00842 0.02247 D34 -3.11234 -0.00002 0.00000 -0.00826 -0.00825 -3.12058 D35 -3.13656 -0.00003 0.00000 -0.00363 -0.00344 -3.14001 D36 0.00339 0.00000 0.00000 -0.00333 -0.00327 0.00013 D37 -1.28140 0.00078 0.00000 0.17455 0.17612 -1.10527 D38 2.83827 0.00088 0.00000 0.16323 0.16324 3.00151 D39 0.88461 0.00085 0.00000 0.17772 0.17872 1.06334 D40 0.64126 0.00059 0.00000 0.16591 0.16263 0.80389 D41 2.92889 0.00029 0.00000 0.17792 0.17575 3.10464 D42 -1.51820 0.00071 0.00000 0.16629 0.16481 -1.35339 D43 0.76943 0.00040 0.00000 0.17831 0.17793 0.94736 D44 2.82301 0.00082 0.00000 0.17745 0.17589 2.99890 D45 -1.17255 0.00051 0.00000 0.18946 0.18902 -0.98354 D46 0.36385 -0.00175 0.00000 -0.17985 -0.18517 0.17869 D47 -1.50343 -0.00057 0.00000 -0.17551 -0.17561 -1.67905 Item Value Threshold Converged? Maximum Force 0.005305 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.343587 0.001800 NO RMS Displacement 0.066604 0.001200 NO Predicted change in Energy=-9.134366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.291746 0.348916 0.180795 2 6 0 2.306307 1.181499 -0.228386 3 6 0 0.999034 0.681104 -0.647151 4 6 0 0.772514 -0.770962 -0.610240 5 6 0 1.870753 -1.608957 -0.126419 6 6 0 3.063739 -1.081716 0.234408 7 1 0 0.083787 2.625407 -0.823527 8 1 0 4.269402 0.719310 0.480702 9 1 0 2.455662 2.261349 -0.265339 10 6 0 -0.006568 1.553824 -0.952694 11 6 0 -0.438878 -1.327097 -0.905786 12 1 0 1.690787 -2.682559 -0.087659 13 1 0 3.885746 -1.710893 0.575947 14 1 0 -1.187819 -0.852119 -1.528717 15 1 0 -0.936827 1.266659 -1.427078 16 1 0 -0.633013 -2.385937 -0.794602 17 16 0 -1.692487 -0.362395 0.919654 18 8 0 -1.172061 0.966246 0.749856 19 8 0 -2.980499 -0.885885 0.608208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353409 0.000000 3 C 2.460157 1.461069 0.000000 4 C 2.868169 2.512059 1.470091 0.000000 5 C 2.438620 2.826084 2.505081 1.463710 0.000000 6 C 1.449679 2.431054 2.854415 2.461648 1.353290 7 H 4.059812 2.716368 2.156177 3.472054 4.648553 8 H 1.087634 2.137795 3.459598 3.954655 3.397490 9 H 2.134355 1.090755 2.182824 3.485234 3.916718 10 C 3.689915 2.452068 1.366101 2.475656 3.769648 11 C 4.231694 3.779943 2.483416 1.365322 2.453825 12 H 3.438746 3.915305 3.479336 2.184152 1.089271 13 H 2.179861 3.392273 3.943441 3.461607 2.136330 14 H 4.942815 4.246808 2.812517 2.166354 3.448783 15 H 4.616096 3.458617 2.167653 2.782260 4.224143 16 H 4.882064 4.656909 3.477363 2.148869 2.705367 17 S 5.088660 4.437562 3.284518 2.929801 3.917252 18 O 4.542081 3.619715 2.597420 2.940940 4.081451 19 O 6.406909 5.737968 4.457361 3.947522 4.959552 6 7 8 9 10 6 C 0.000000 7 H 4.872586 0.000000 8 H 2.181279 4.780543 0.000000 9 H 3.434470 2.463718 2.494817 0.000000 10 C 4.216878 1.083115 4.586388 2.652475 0.000000 11 C 3.691691 3.987760 5.317709 4.654619 2.913554 12 H 2.133406 5.594502 4.306390 5.005879 4.645023 13 H 1.090050 5.934384 2.462143 4.304835 5.305208 14 H 4.608369 3.769278 6.023986 4.956285 2.741481 15 H 4.927467 1.803364 5.571718 3.721294 1.082999 16 H 4.052879 5.062430 5.941601 5.605113 3.992385 17 S 4.858876 3.888546 6.075104 5.049295 3.165424 18 O 4.733058 2.608736 5.453709 3.983502 2.145298 19 O 6.058952 4.875334 7.426572 6.341925 4.151248 11 12 13 14 15 11 C 0.000000 12 H 2.653693 0.000000 13 H 4.587506 2.490452 0.000000 14 H 1.083771 3.703178 5.559511 0.000000 15 H 2.692075 4.928967 6.011251 2.136012 0.000000 16 H 1.082216 2.446998 4.770039 1.788668 3.719379 17 S 2.415453 4.224261 5.749197 2.547359 2.954994 18 O 2.922008 4.712866 5.725271 2.915235 2.210119 19 O 2.991100 5.053037 6.915707 2.789497 3.598948 16 17 18 19 16 H 0.000000 17 S 2.855850 0.000000 18 O 3.730020 1.436997 0.000000 19 O 3.119090 1.424786 2.592470 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 -3.036481 0.267929 -0.567474 2 6 0 -2.160200 1.195528 -0.116467 3 6 0 -0.893057 0.819987 0.506462 4 6 0 -0.583922 -0.611788 0.631461 5 6 0 -1.561842 -1.558522 0.093118 6 6 0 -2.724879 -1.143837 -0.460755 7 1 0 -0.117237 2.828728 0.616756 8 1 0 -3.985643 0.546084 -1.019876 9 1 0 -2.372424 2.262354 -0.197650 10 6 0 0.014476 1.780137 0.853922 11 6 0 0.607438 -1.059454 1.125791 12 1 0 -1.319424 -2.617254 0.175767 13 1 0 -3.459405 -1.852665 -0.843172 14 1 0 1.241466 -0.485188 1.791211 15 1 0 0.889391 1.596222 1.465137 16 1 0 0.872505 -2.108644 1.137307 17 16 0 2.033114 -0.170147 -0.609431 18 8 0 1.422520 1.130534 -0.628552 19 8 0 3.296449 -0.578931 -0.092814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0190834 0.6780269 0.5844460 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 336.5667811917 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= 0.999909 0.012857 -0.000550 -0.004141 Ang= 1.55 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) = -0.372461862787E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-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 -0.001065163 0.001538525 -0.000420906 2 6 0.001611284 -0.000663020 0.001228134 3 6 -0.003179590 0.001305038 -0.003383313 4 6 -0.001785912 0.001290168 -0.001410749 5 6 0.001231181 0.000359287 0.001106889 6 6 -0.001154411 -0.001138692 -0.000156210 7 1 0.000757924 -0.000689173 0.000590156 8 1 0.000049035 0.000004708 -0.000008686 9 1 0.000000485 -0.000062114 -0.000032149 10 6 0.004830653 -0.003431418 -0.001809970 11 6 0.001667548 -0.000198331 -0.000958117 12 1 0.000028453 -0.000037084 -0.000108811 13 1 0.000005738 -0.000006377 -0.000061394 14 1 0.000499483 0.000845969 0.000356442 15 1 0.000291903 0.000099205 -0.000522780 16 1 0.000708417 -0.000079054 -0.000335980 17 16 -0.001173378 -0.003853344 0.001859834 18 8 -0.003136367 0.004859851 0.003671710 19 8 -0.000187283 -0.000144146 0.000395899 ------------------------------------------------------------------- Cartesian Forces: Max 0.004859851 RMS 0.001655994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004680770 RMS 0.001013725 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04512 0.00056 0.00536 0.00742 0.00900 Eigenvalues --- 0.01004 0.01124 0.01853 0.01967 0.02121 Eigenvalues --- 0.02220 0.02374 0.02478 0.02573 0.02813 Eigenvalues --- 0.03090 0.03256 0.03628 0.04783 0.06068 Eigenvalues --- 0.08147 0.08728 0.09613 0.10195 0.10933 Eigenvalues --- 0.11129 0.11224 0.12236 0.15300 0.15859 Eigenvalues --- 0.16031 0.16914 0.18179 0.22710 0.24088 Eigenvalues --- 0.24991 0.25095 0.26424 0.26436 0.27699 Eigenvalues --- 0.28133 0.35227 0.42134 0.47525 0.52684 Eigenvalues --- 0.53531 0.59795 0.61001 0.71413 0.83302 Eigenvalues --- 0.98539 Eigenvectors required to have negative eigenvalues: R15 R18 D30 A29 D27 1 -0.64447 -0.48089 0.21302 0.20564 0.19648 A24 D18 D21 A34 D39 1 0.17921 -0.16780 -0.15088 0.13481 -0.10273 RFO step: Lambda0=6.662666016D-04 Lambda=-1.08200470D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.04852006 RMS(Int)= 0.00366523 Iteration 2 RMS(Cart)= 0.00436181 RMS(Int)= 0.00102872 Iteration 3 RMS(Cart)= 0.00001387 RMS(Int)= 0.00102866 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00102866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55757 -0.00149 0.00000 0.00176 0.00162 2.55919 R2 2.73950 0.00059 0.00000 -0.00455 -0.00481 2.73469 R3 2.05533 0.00004 0.00000 0.00074 0.00074 2.05607 R4 2.76102 0.00079 0.00000 -0.00249 -0.00238 2.75864 R5 2.06123 -0.00006 0.00000 -0.00054 -0.00054 2.06069 R6 2.77807 -0.00194 0.00000 -0.01345 -0.01473 2.76334 R7 2.58156 -0.00468 0.00000 0.00100 0.00006 2.58162 R8 2.76601 0.00051 0.00000 -0.00732 -0.00719 2.75882 R9 2.58008 -0.00204 0.00000 0.01391 0.01323 2.59332 R10 2.55735 -0.00124 0.00000 0.00349 0.00337 2.56072 R11 2.05842 0.00003 0.00000 0.00023 0.00023 2.05865 R12 2.05990 -0.00001 0.00000 -0.00022 -0.00022 2.05967 R13 2.04679 -0.00055 0.00000 -0.00315 -0.00315 2.04364 R14 2.04657 -0.00005 0.00000 0.00007 0.00007 2.04664 R15 4.05402 0.00459 0.00000 0.05023 0.05089 4.10492 R16 2.04803 -0.00018 0.00000 0.00848 0.00848 2.05651 R17 2.04509 -0.00008 0.00000 0.00322 0.00322 2.04831 R18 4.56455 0.00245 0.00000 -0.22334 -0.22298 4.34156 R19 2.71553 0.00406 0.00000 0.00438 0.00589 2.72143 R20 2.69245 0.00014 0.00000 0.00079 0.00079 2.69324 A1 2.09874 -0.00005 0.00000 0.00049 0.00029 2.09903 A2 2.12746 0.00003 0.00000 -0.00109 -0.00099 2.12648 A3 2.05698 0.00002 0.00000 0.00059 0.00069 2.05767 A4 2.12638 0.00001 0.00000 -0.00219 -0.00203 2.12435 A5 2.11714 0.00000 0.00000 0.00127 0.00119 2.11833 A6 2.03965 -0.00001 0.00000 0.00092 0.00084 2.04049 A7 2.05891 0.00005 0.00000 0.00063 0.00069 2.05960 A8 2.09895 0.00018 0.00000 0.00545 0.00483 2.10378 A9 2.12140 -0.00023 0.00000 -0.00657 -0.00609 2.11531 A10 2.04674 0.00004 0.00000 0.00507 0.00500 2.05174 A11 2.13366 0.00016 0.00000 -0.00456 -0.00363 2.13003 A12 2.09910 -0.00020 0.00000 -0.00017 -0.00109 2.09801 A13 2.12529 0.00005 0.00000 -0.00243 -0.00222 2.12307 A14 2.03989 -0.00003 0.00000 0.00337 0.00327 2.04315 A15 2.11783 -0.00002 0.00000 -0.00097 -0.00107 2.11676 A16 2.10979 -0.00010 0.00000 -0.00151 -0.00169 2.10810 A17 2.05172 0.00006 0.00000 0.00219 0.00228 2.05400 A18 2.12168 0.00004 0.00000 -0.00068 -0.00059 2.12109 A19 2.14594 -0.00073 0.00000 -0.00810 -0.00949 2.13645 A20 2.16623 0.00014 0.00000 0.00833 0.00949 2.17573 A21 1.61825 0.00180 0.00000 -0.01435 -0.01447 1.60378 A22 1.96733 0.00052 0.00000 -0.00109 -0.00091 1.96643 A23 1.79431 -0.00135 0.00000 -0.02317 -0.02217 1.77213 A24 1.37795 0.00017 0.00000 0.05148 0.05030 1.42825 A25 2.16403 -0.00047 0.00000 0.00831 0.00933 2.17336 A26 2.13584 -0.00033 0.00000 -0.00905 -0.01090 2.12494 A27 1.70541 0.00117 0.00000 -0.03588 -0.03777 1.66765 A28 1.94323 0.00062 0.00000 -0.02108 -0.02283 1.92040 A29 1.47133 -0.00013 0.00000 0.11461 0.11412 1.58544 A30 1.79263 -0.00056 0.00000 0.00334 0.00466 1.79729 A31 1.66294 -0.00036 0.00000 0.09099 0.09121 1.75415 A32 1.72869 -0.00005 0.00000 0.02511 0.02405 1.75273 A33 2.26696 0.00025 0.00000 -0.00175 -0.00759 2.25937 A34 2.14572 -0.00267 0.00000 -0.09195 -0.09114 2.05458 D1 -0.01715 0.00001 0.00000 -0.00048 -0.00067 -0.01783 D2 3.13025 0.00005 0.00000 -0.00076 -0.00090 3.12935 D3 3.12776 -0.00004 0.00000 -0.00075 -0.00083 3.12693 D4 -0.00802 -0.00001 0.00000 -0.00102 -0.00106 -0.00908 D5 0.00464 -0.00004 0.00000 -0.00191 -0.00194 0.00270 D6 -3.13555 -0.00008 0.00000 -0.00322 -0.00309 -3.13864 D7 -3.14015 0.00001 0.00000 -0.00166 -0.00179 3.14124 D8 0.00285 -0.00002 0.00000 -0.00296 -0.00295 -0.00009 D9 0.00286 0.00008 0.00000 0.00373 0.00396 0.00682 D10 3.05068 -0.00002 0.00000 -0.00256 -0.00288 3.04780 D11 3.13889 0.00004 0.00000 0.00400 0.00419 -3.14011 D12 -0.09647 -0.00006 0.00000 -0.00229 -0.00266 -0.09913 D13 0.02251 -0.00014 0.00000 -0.00446 -0.00454 0.01797 D14 3.07220 -0.00011 0.00000 -0.00016 -0.00108 3.07112 D15 -3.02404 -0.00006 0.00000 0.00123 0.00173 -3.02231 D16 0.02565 -0.00003 0.00000 0.00553 0.00519 0.03084 D17 -0.09094 0.00042 0.00000 -0.01878 -0.01903 -0.10997 D18 2.95188 -0.00043 0.00000 -0.03042 -0.03060 2.92128 D19 -1.96144 0.00100 0.00000 0.02141 0.01977 -1.94167 D20 2.95346 0.00033 0.00000 -0.02487 -0.02570 2.92776 D21 -0.28690 -0.00052 0.00000 -0.03651 -0.03727 -0.32417 D22 1.08297 0.00091 0.00000 0.01532 0.01310 1.09607 D23 -0.03552 0.00011 0.00000 0.00232 0.00217 -0.03335 D24 3.12607 0.00012 0.00000 0.00347 0.00329 3.12936 D25 -3.08713 0.00006 0.00000 -0.00164 -0.00107 -3.08820 D26 0.07446 0.00006 0.00000 -0.00049 0.00005 0.07451 D27 0.42393 -0.00025 0.00000 0.07260 0.07310 0.49703 D28 -3.04435 -0.00085 0.00000 -0.01778 -0.01649 -3.06084 D29 -1.11731 -0.00082 0.00000 -0.04316 -0.04125 -1.15856 D30 -2.81225 -0.00020 0.00000 0.07729 0.07695 -2.73530 D31 0.00265 -0.00080 0.00000 -0.01310 -0.01264 -0.00999 D32 1.92969 -0.00078 0.00000 -0.03847 -0.03739 1.89230 D33 0.02247 -0.00003 0.00000 0.00083 0.00103 0.02350 D34 -3.12058 0.00001 0.00000 0.00218 0.00223 -3.11835 D35 -3.14001 -0.00003 0.00000 -0.00033 -0.00008 -3.14009 D36 0.00013 0.00000 0.00000 0.00103 0.00112 0.00124 D37 -1.10527 0.00057 0.00000 0.05101 0.04882 -1.05645 D38 3.00151 0.00106 0.00000 0.06893 0.06720 3.06871 D39 1.06334 0.00033 0.00000 0.05856 0.05765 1.12098 D40 0.80389 -0.00018 0.00000 0.06053 0.06184 0.86573 D41 3.10464 -0.00004 0.00000 0.09235 0.09507 -3.08347 D42 -1.35339 0.00034 0.00000 0.04004 0.04070 -1.31268 D43 0.94736 0.00049 0.00000 0.07186 0.07394 1.02130 D44 2.99890 -0.00028 0.00000 0.03841 0.03798 3.03688 D45 -0.98354 -0.00014 0.00000 0.07023 0.07122 -0.91232 D46 0.17869 -0.00108 0.00000 -0.06817 -0.06745 0.11123 D47 -1.67905 -0.00078 0.00000 -0.18317 -0.18214 -1.86119 Item Value Threshold Converged? Maximum Force 0.004681 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.229594 0.001800 NO RMS Displacement 0.049983 0.001200 NO Predicted change in Energy=-2.864040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.273783 0.343601 0.194312 2 6 0 2.298538 1.182874 -0.228243 3 6 0 0.993330 0.688903 -0.656575 4 6 0 0.755985 -0.753260 -0.610353 5 6 0 1.837244 -1.600153 -0.115402 6 6 0 3.034162 -1.082363 0.252705 7 1 0 0.084153 2.628808 -0.828918 8 1 0 4.251779 0.708440 0.501265 9 1 0 2.455715 2.261200 -0.268631 10 6 0 -0.008938 1.561210 -0.974163 11 6 0 -0.464957 -1.300342 -0.915768 12 1 0 1.647632 -2.672093 -0.073341 13 1 0 3.847344 -1.718642 0.601757 14 1 0 -1.184591 -0.858315 -1.602098 15 1 0 -0.926862 1.287186 -1.479426 16 1 0 -0.657111 -2.361757 -0.809195 17 16 0 -1.570991 -0.392755 0.881807 18 8 0 -1.162711 0.984019 0.773475 19 8 0 -2.862176 -0.970766 0.708763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458395 1.459809 0.000000 4 C 2.861799 2.504814 1.462295 0.000000 5 C 2.436749 2.823254 2.498968 1.459906 0.000000 6 C 1.447136 2.429764 2.851170 2.458306 1.355073 7 H 4.054985 2.712017 2.149310 3.455071 4.633200 8 H 1.088028 2.138322 3.458101 3.948776 3.397037 9 H 2.135587 1.090469 2.182014 3.477474 3.913570 10 C 3.691092 2.454380 1.366135 2.464597 3.760330 11 C 4.232375 3.778353 2.480096 1.372325 2.455729 12 H 3.436629 3.912600 3.473409 2.182964 1.089393 13 H 2.178952 3.392123 3.940187 3.457987 2.137489 14 H 4.954673 4.264518 2.833944 2.181841 3.448489 15 H 4.619217 3.461147 2.173054 2.784005 4.223455 16 H 4.876261 4.651642 3.471855 2.150266 2.698740 17 S 4.948404 4.322970 3.179992 2.787710 3.750774 18 O 4.519739 3.608771 2.603969 2.935050 4.058052 19 O 6.296206 5.670018 4.414020 3.857262 4.812476 6 7 8 9 10 6 C 0.000000 7 H 4.862638 0.000000 8 H 2.179759 4.777688 0.000000 9 H 3.433046 2.464419 2.495926 0.000000 10 C 4.213567 1.081447 4.588879 2.657494 0.000000 11 C 3.695494 3.968284 5.318908 4.651203 2.898248 12 H 2.134482 5.578074 4.305782 5.002850 4.634281 13 H 1.089933 5.925265 2.462599 4.305037 5.302063 14 H 4.613932 3.790454 6.035973 4.976076 2.762347 15 H 4.929985 1.801460 5.574621 3.722439 1.083034 16 H 4.048454 5.045354 5.936381 5.599431 3.979575 17 S 4.698804 3.846547 5.938189 4.957958 3.114902 18 O 4.706897 2.612980 5.428328 3.976202 2.172229 19 O 5.915001 4.899209 7.312396 6.299275 4.169425 11 12 13 14 15 11 C 0.000000 12 H 2.656015 0.000000 13 H 4.590621 2.490695 0.000000 14 H 1.088260 3.694370 5.560351 0.000000 15 H 2.688191 4.927574 6.013266 2.164405 0.000000 16 H 1.083921 2.439186 4.763875 1.779682 3.719780 17 S 2.297455 4.057982 5.585227 2.556529 2.968590 18 O 2.925527 4.688527 5.695132 3.006331 2.285410 19 O 2.914512 4.883090 6.751921 2.857799 3.692148 16 17 18 19 16 H 0.000000 17 S 2.751660 0.000000 18 O 3.735599 1.440117 0.000000 19 O 3.016847 1.425201 2.591052 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 -2.998184 0.213391 -0.579037 2 6 0 -2.148801 1.170752 -0.136269 3 6 0 -0.880250 0.835059 0.503362 4 6 0 -0.538122 -0.579091 0.649769 5 6 0 -1.482213 -1.560369 0.123355 6 6 0 -2.653335 -1.185762 -0.446175 7 1 0 -0.140444 2.852024 0.567194 8 1 0 -3.950193 0.461117 -1.043918 9 1 0 -2.385325 2.230438 -0.237481 10 6 0 0.007413 1.816650 0.842269 11 6 0 0.667103 -0.987148 1.163769 12 1 0 -1.213847 -2.611167 0.226216 13 1 0 -3.366469 -1.920731 -0.819288 14 1 0 1.256788 -0.417929 1.879709 15 1 0 0.867417 1.674255 1.484981 16 1 0 0.945775 -2.033930 1.202158 17 16 0 1.934619 -0.179200 -0.573736 18 8 0 1.419866 1.162131 -0.672710 19 8 0 3.228975 -0.625601 -0.178049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9900144 0.7063022 0.6050485 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 337.8679603810 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= 0.999924 0.011214 -0.003352 -0.003917 Ang= 1.41 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) = -0.249966924019E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-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 -0.000463849 0.002101163 -0.000346855 2 6 0.001324175 -0.000304813 0.001429621 3 6 -0.001124650 0.000852103 -0.003162810 4 6 -0.000502495 -0.001195261 -0.005461464 5 6 0.001756672 -0.000022387 0.001662053 6 6 -0.001590225 -0.001626962 -0.000260368 7 1 0.000544815 0.000915561 0.000244731 8 1 0.000000072 0.000063459 -0.000036494 9 1 0.000124134 0.000099873 -0.000027370 10 6 0.001510373 -0.000864279 0.000433174 11 6 0.002460478 -0.000927681 -0.002619407 12 1 0.000044796 -0.000048868 -0.000075283 13 1 0.000089970 -0.000112245 0.000000636 14 1 0.001584905 0.001953063 0.002527238 15 1 0.000099101 -0.000611601 0.001274835 16 1 0.000646408 -0.000777628 0.000122113 17 16 -0.005306069 -0.004162156 0.008887012 18 8 0.001346746 0.005905510 -0.003365303 19 8 -0.002545356 -0.001236851 -0.001226061 ------------------------------------------------------------------- Cartesian Forces: Max 0.008887012 RMS 0.002213307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007200742 RMS 0.001462270 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04346 -0.00159 0.00707 0.00900 0.00989 Eigenvalues --- 0.01120 0.01710 0.01870 0.02076 0.02125 Eigenvalues --- 0.02328 0.02436 0.02560 0.02710 0.02814 Eigenvalues --- 0.03091 0.03282 0.04056 0.04826 0.06143 Eigenvalues --- 0.08393 0.08693 0.09562 0.10196 0.10933 Eigenvalues --- 0.11130 0.11224 0.12259 0.15301 0.15853 Eigenvalues --- 0.16004 0.16910 0.18065 0.22709 0.24086 Eigenvalues --- 0.25001 0.25098 0.26424 0.26436 0.27699 Eigenvalues --- 0.28133 0.35264 0.42108 0.47453 0.52677 Eigenvalues --- 0.53503 0.59752 0.60921 0.71335 0.83695 Eigenvalues --- 0.98617 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 A29 1 -0.67640 -0.42581 0.19847 0.18546 0.17493 A34 D18 A24 D21 D47 1 0.16755 -0.16721 0.16342 -0.14922 0.13943 RFO step: Lambda0=3.391854780D-04 Lambda=-2.78054595D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.06393906 RMS(Int)= 0.00695742 Iteration 2 RMS(Cart)= 0.00830922 RMS(Int)= 0.00199281 Iteration 3 RMS(Cart)= 0.00008239 RMS(Int)= 0.00199176 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00199176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 -0.00111 0.00000 0.00110 0.00165 2.56084 R2 2.73469 0.00156 0.00000 -0.00211 -0.00110 2.73359 R3 2.05607 0.00001 0.00000 -0.00057 -0.00057 2.05551 R4 2.75864 0.00100 0.00000 -0.00470 -0.00515 2.75349 R5 2.06069 0.00012 0.00000 0.00044 0.00044 2.06113 R6 2.76334 0.00025 0.00000 -0.00225 -0.00217 2.76117 R7 2.58162 -0.00150 0.00000 0.01321 0.01432 2.59594 R8 2.75882 0.00111 0.00000 -0.00244 -0.00294 2.75588 R9 2.59332 -0.00129 0.00000 0.00500 0.00506 2.59838 R10 2.56072 -0.00116 0.00000 -0.00003 0.00046 2.56118 R11 2.05865 0.00004 0.00000 -0.00048 -0.00048 2.05817 R12 2.05967 0.00013 0.00000 0.00085 0.00085 2.06052 R13 2.04364 0.00098 0.00000 0.00443 0.00443 2.04807 R14 2.04664 -0.00052 0.00000 0.00169 0.00169 2.04833 R15 4.10492 0.00100 0.00000 -0.20750 -0.20878 3.89614 R16 2.05651 -0.00185 0.00000 -0.00128 -0.00128 2.05523 R17 2.04831 0.00066 0.00000 -0.00052 -0.00052 2.04779 R18 4.34156 0.00609 0.00000 -0.02586 -0.02528 4.31628 R19 2.72143 0.00720 0.00000 0.01651 0.01519 2.73662 R20 2.69324 0.00296 0.00000 0.00000 0.00000 2.69324 A1 2.09903 0.00004 0.00000 -0.00086 -0.00049 2.09854 A2 2.12648 -0.00009 0.00000 -0.00034 -0.00053 2.12595 A3 2.05767 0.00005 0.00000 0.00121 0.00102 2.05870 A4 2.12435 -0.00008 0.00000 -0.00064 -0.00175 2.12260 A5 2.11833 -0.00006 0.00000 -0.00190 -0.00137 2.11696 A6 2.04049 0.00014 0.00000 0.00249 0.00303 2.04352 A7 2.05960 0.00005 0.00000 0.00119 0.00150 2.06110 A8 2.10378 0.00020 0.00000 -0.00468 -0.00019 2.10359 A9 2.11531 -0.00027 0.00000 0.00304 -0.00176 2.11355 A10 2.05174 -0.00013 0.00000 0.00128 0.00206 2.05380 A11 2.13003 -0.00066 0.00000 -0.01239 -0.01829 2.11174 A12 2.09801 0.00073 0.00000 0.00892 0.01372 2.11173 A13 2.12307 -0.00013 0.00000 -0.00204 -0.00325 2.11982 A14 2.04315 0.00008 0.00000 0.00007 0.00068 2.04383 A15 2.11676 0.00005 0.00000 0.00203 0.00264 2.11940 A16 2.10810 0.00025 0.00000 0.00145 0.00174 2.10984 A17 2.05400 -0.00008 0.00000 -0.00034 -0.00049 2.05351 A18 2.12109 -0.00016 0.00000 -0.00110 -0.00125 2.11983 A19 2.13645 -0.00007 0.00000 -0.00949 -0.00738 2.12907 A20 2.17573 -0.00058 0.00000 -0.01163 -0.01310 2.16262 A21 1.60378 0.00343 0.00000 0.09896 0.09445 1.69823 A22 1.96643 0.00060 0.00000 0.01881 0.01802 1.98445 A23 1.77213 -0.00072 0.00000 -0.01825 -0.01652 1.75562 A24 1.42825 -0.00270 0.00000 -0.06979 -0.06729 1.36096 A25 2.17336 -0.00152 0.00000 -0.04263 -0.04449 2.12887 A26 2.12494 -0.00044 0.00000 0.01967 0.02146 2.14640 A27 1.66765 0.00464 0.00000 0.07246 0.07079 1.73843 A28 1.92040 0.00163 0.00000 0.01264 0.01227 1.93267 A29 1.58544 -0.00299 0.00000 -0.06153 -0.05932 1.52612 A30 1.79729 -0.00144 0.00000 0.00321 0.00118 1.79847 A31 1.75415 -0.00446 0.00000 -0.06911 -0.07451 1.67963 A32 1.75273 0.00089 0.00000 0.00681 0.00659 1.75932 A33 2.25937 0.00085 0.00000 -0.00619 -0.00349 2.25588 A34 2.05458 0.00157 0.00000 0.10326 0.09474 2.14932 D1 -0.01783 -0.00013 0.00000 -0.00672 -0.00678 -0.02460 D2 3.12935 0.00003 0.00000 0.00310 0.00312 3.13247 D3 3.12693 -0.00013 0.00000 -0.00844 -0.00851 3.11843 D4 -0.00908 0.00003 0.00000 0.00137 0.00139 -0.00769 D5 0.00270 -0.00009 0.00000 -0.01008 -0.01016 -0.00746 D6 -3.13864 0.00004 0.00000 -0.00812 -0.00811 3.13643 D7 3.14124 -0.00009 0.00000 -0.00842 -0.00850 3.13275 D8 -0.00009 0.00004 0.00000 -0.00647 -0.00644 -0.00654 D9 0.00682 0.00028 0.00000 0.03044 0.03066 0.03748 D10 3.04780 0.00000 0.00000 0.02570 0.02573 3.07353 D11 -3.14011 0.00012 0.00000 0.02103 0.02115 -3.11897 D12 -0.09913 -0.00016 0.00000 0.01629 0.01622 -0.08292 D13 0.01797 -0.00022 0.00000 -0.03694 -0.03724 -0.01927 D14 3.07112 -0.00091 0.00000 -0.06492 -0.06437 3.00675 D15 -3.02231 0.00003 0.00000 -0.03171 -0.03238 -3.05469 D16 0.03084 -0.00066 0.00000 -0.05968 -0.05951 -0.02867 D17 -0.10997 0.00054 0.00000 -0.01540 -0.01593 -0.12589 D18 2.92128 0.00000 0.00000 -0.04199 -0.04097 2.88031 D19 -1.94167 -0.00086 0.00000 -0.05744 -0.05810 -1.99977 D20 2.92776 0.00027 0.00000 -0.02042 -0.02081 2.90695 D21 -0.32417 -0.00027 0.00000 -0.04701 -0.04586 -0.37003 D22 1.09607 -0.00113 0.00000 -0.06245 -0.06299 1.03308 D23 -0.03335 0.00001 0.00000 0.02199 0.02209 -0.01126 D24 3.12936 -0.00009 0.00000 0.01806 0.01806 -3.13577 D25 -3.08820 0.00077 0.00000 0.05055 0.05092 -3.03728 D26 0.07451 0.00066 0.00000 0.04663 0.04690 0.12140 D27 0.49703 0.00003 0.00000 0.03951 0.03817 0.53520 D28 -3.06084 -0.00062 0.00000 0.01086 0.00946 -3.05139 D29 -1.15856 0.00068 0.00000 0.07083 0.07069 -1.08787 D30 -2.73530 -0.00073 0.00000 0.01039 0.00949 -2.72581 D31 -0.00999 -0.00138 0.00000 -0.01826 -0.01923 -0.02922 D32 1.89230 -0.00008 0.00000 0.04171 0.04201 1.93430 D33 0.02350 0.00015 0.00000 0.00182 0.00189 0.02539 D34 -3.11835 0.00002 0.00000 -0.00021 -0.00025 -3.11860 D35 -3.14009 0.00026 0.00000 0.00588 0.00606 -3.13403 D36 0.00124 0.00013 0.00000 0.00385 0.00393 0.00517 D37 -1.05645 0.00113 0.00000 0.20239 0.20740 -0.84905 D38 3.06871 0.00041 0.00000 0.18898 0.19145 -3.02302 D39 1.12098 0.00018 0.00000 0.17975 0.18045 1.30144 D40 0.86573 -0.00041 0.00000 0.11221 0.10542 0.97114 D41 -3.08347 -0.00101 0.00000 0.07847 0.07487 -3.00861 D42 -1.31268 0.00111 0.00000 0.15692 0.15436 -1.15832 D43 1.02130 0.00050 0.00000 0.12317 0.12381 1.14512 D44 3.03688 0.00033 0.00000 0.15905 0.15597 -3.09033 D45 -0.91232 -0.00027 0.00000 0.12531 0.12542 -0.78689 D46 0.11123 -0.00040 0.00000 -0.17905 -0.18124 -0.07000 D47 -1.86119 0.00221 0.00000 -0.11799 -0.11882 -1.98001 Item Value Threshold Converged? Maximum Force 0.007201 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.402176 0.001800 NO RMS Displacement 0.064432 0.001200 NO Predicted change in Energy=-1.629006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.290702 0.338548 0.197303 2 6 0 2.303128 1.177464 -0.199324 3 6 0 1.007273 0.677606 -0.639772 4 6 0 0.776182 -0.764585 -0.599322 5 6 0 1.870490 -1.613332 -0.142263 6 6 0 3.066914 -1.090394 0.221035 7 1 0 0.081810 2.616534 -0.791681 8 1 0 4.266269 0.707079 0.506500 9 1 0 2.450306 2.258066 -0.215808 10 6 0 -0.004428 1.549546 -0.961113 11 6 0 -0.469956 -1.289278 -0.849259 12 1 0 1.690026 -2.687205 -0.121105 13 1 0 3.891975 -1.726646 0.542582 14 1 0 -1.173254 -0.806784 -1.524099 15 1 0 -0.896206 1.265928 -1.508101 16 1 0 -0.696852 -2.344120 -0.748701 17 16 0 -1.633767 -0.345007 0.874374 18 8 0 -1.293711 1.027251 0.560653 19 8 0 -2.885575 -1.014875 0.750073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355136 0.000000 3 C 2.455545 1.457083 0.000000 4 C 2.859077 2.502621 1.461148 0.000000 5 C 2.437651 2.824708 2.498210 1.458350 0.000000 6 C 1.446554 2.429660 2.847619 2.454911 1.355316 7 H 4.057622 2.712207 2.153835 3.457040 4.638199 8 H 1.087727 2.138545 3.454832 3.945801 3.397788 9 H 2.135761 1.090704 2.181730 3.476520 3.915268 10 C 3.696799 2.458370 1.373710 2.468896 3.766913 11 C 4.229380 3.767920 2.468749 1.375002 2.466281 12 H 3.437838 3.913780 3.472336 2.181804 1.089136 13 H 2.178479 3.392449 3.936990 3.455093 2.137347 14 H 4.919544 4.216337 2.782112 2.158077 3.438658 15 H 4.615044 3.457811 2.173327 2.783117 4.220220 16 H 4.898185 4.658674 3.470840 2.164965 2.737345 17 S 5.017576 4.355443 3.211459 2.855815 3.862902 18 O 4.650073 3.679317 2.618740 2.973328 4.180782 19 O 6.346945 5.712297 4.466590 3.910496 4.875917 6 7 8 9 10 6 C 0.000000 7 H 4.865980 0.000000 8 H 2.179646 4.779225 0.000000 9 H 3.432670 2.463717 2.494998 0.000000 10 C 4.218993 1.083793 4.593745 2.661428 0.000000 11 C 3.700613 3.945013 5.315577 4.638193 2.878914 12 H 2.136045 5.582623 4.307213 5.004269 4.639704 13 H 1.090382 5.929656 2.462604 4.304822 5.308153 14 H 4.594013 3.718969 6.000294 4.922918 2.689870 15 H 4.924275 1.814913 5.569746 3.722029 1.083929 16 H 4.083889 5.021579 5.959691 5.600776 3.960456 17 S 4.804046 3.806530 6.004386 4.964287 3.100498 18 O 4.859508 2.499337 5.569454 4.016897 2.061750 19 O 5.976430 4.936548 7.360254 6.333774 4.219647 11 12 13 14 15 11 C 0.000000 12 H 2.673935 0.000000 13 H 4.599451 2.492335 0.000000 14 H 1.087583 3.701722 5.547419 0.000000 15 H 2.672982 4.923374 6.007284 2.091207 0.000000 16 H 1.083645 2.491740 4.806871 1.786506 3.694438 17 S 2.284078 4.186224 5.705509 2.485555 2.969056 18 O 2.834207 4.812969 5.871593 2.779278 2.120075 19 O 2.910047 4.948915 6.817980 2.854331 3.776109 16 17 18 19 16 H 0.000000 17 S 2.740189 0.000000 18 O 3.665624 1.448155 0.000000 19 O 2.967108 1.425200 2.596188 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 -3.026461 0.234353 -0.592042 2 6 0 -2.147661 1.182268 -0.185147 3 6 0 -0.893116 0.831058 0.467433 4 6 0 -0.577033 -0.585791 0.633515 5 6 0 -1.553145 -1.558092 0.155370 6 6 0 -2.720518 -1.167970 -0.412014 7 1 0 -0.106849 2.836120 0.490074 8 1 0 -3.973374 0.493629 -1.060318 9 1 0 -2.356999 2.244159 -0.320056 10 6 0 0.017401 1.804753 0.799028 11 6 0 0.654280 -0.987135 1.095491 12 1 0 -1.310634 -2.611458 0.288881 13 1 0 -3.459647 -1.894752 -0.750258 14 1 0 1.236041 -0.380740 1.785908 15 1 0 0.845854 1.650972 1.480877 16 1 0 0.951917 -2.027456 1.154080 17 16 0 1.975059 -0.166465 -0.577547 18 8 0 1.519829 1.204745 -0.479061 19 8 0 3.236454 -0.725707 -0.220718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0232862 0.6928223 0.5884323 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 337.5093622708 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= 0.999976 -0.002777 0.002180 0.005893 Ang= -0.79 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) = -0.302864332252E-02 A.U. after 17 cycles NFock= 16 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 0.000094962 0.000043274 -0.000030015 2 6 -0.000378547 -0.000184309 0.000135878 3 6 0.000272821 -0.002239682 -0.001396175 4 6 0.001338273 0.003029627 -0.000503805 5 6 -0.000703598 0.000421662 0.000410419 6 6 0.000201463 -0.000075776 0.000220144 7 1 -0.000253277 -0.000178253 0.000013918 8 1 0.000005554 0.000021001 0.000048464 9 1 0.000026118 -0.000040208 0.000040295 10 6 -0.001312936 -0.002145018 0.002041099 11 6 -0.002079255 -0.000755414 -0.000885253 12 1 0.000040508 -0.000050134 -0.000160372 13 1 -0.000023105 -0.000009851 -0.000002783 14 1 -0.000060231 -0.000053083 -0.000603948 15 1 0.000638024 0.000646931 -0.002869269 16 1 0.002204014 -0.000113633 0.000076516 17 16 -0.001024343 -0.005156031 0.003474891 18 8 0.003864791 0.008611916 0.000761562 19 8 -0.002851234 -0.001773020 -0.000771565 ------------------------------------------------------------------- Cartesian Forces: Max 0.008611916 RMS 0.001831852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007888189 RMS 0.001084828 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04365 0.00065 0.00706 0.00906 0.01045 Eigenvalues --- 0.01120 0.01701 0.01869 0.02099 0.02126 Eigenvalues --- 0.02317 0.02435 0.02557 0.02766 0.02816 Eigenvalues --- 0.03092 0.03284 0.04474 0.04821 0.06202 Eigenvalues --- 0.08450 0.08760 0.09613 0.10196 0.10933 Eigenvalues --- 0.11130 0.11224 0.12397 0.15300 0.15845 Eigenvalues --- 0.15973 0.16867 0.18139 0.22707 0.24096 Eigenvalues --- 0.25023 0.25113 0.26421 0.26434 0.27695 Eigenvalues --- 0.28133 0.35269 0.41990 0.47514 0.52674 Eigenvalues --- 0.53435 0.59693 0.60956 0.71299 0.83359 Eigenvalues --- 0.98646 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 A34 1 -0.68594 -0.42734 0.19696 0.18329 0.18125 A29 D18 A24 D21 D47 1 0.17874 -0.17142 0.16668 -0.15244 0.11370 RFO step: Lambda0=3.110892942D-06 Lambda=-1.17457255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03902642 RMS(Int)= 0.00230744 Iteration 2 RMS(Cart)= 0.00282974 RMS(Int)= 0.00064365 Iteration 3 RMS(Cart)= 0.00000777 RMS(Int)= 0.00064361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56084 -0.00005 0.00000 -0.00107 -0.00101 2.55983 R2 2.73359 -0.00025 0.00000 0.00179 0.00189 2.73548 R3 2.05551 0.00003 0.00000 -0.00010 -0.00010 2.05540 R4 2.75349 -0.00007 0.00000 0.00270 0.00266 2.75615 R5 2.06113 -0.00004 0.00000 -0.00012 -0.00012 2.06101 R6 2.76117 -0.00257 0.00000 0.00063 0.00072 2.76189 R7 2.59594 -0.00028 0.00000 -0.00655 -0.00639 2.58954 R8 2.75588 -0.00030 0.00000 0.00413 0.00408 2.75996 R9 2.59838 0.00067 0.00000 -0.00697 -0.00694 2.59144 R10 2.56118 0.00002 0.00000 -0.00127 -0.00123 2.55995 R11 2.05817 0.00004 0.00000 0.00017 0.00017 2.05834 R12 2.06052 -0.00001 0.00000 -0.00036 -0.00036 2.06016 R13 2.04807 -0.00019 0.00000 -0.00051 -0.00051 2.04756 R14 2.04833 0.00075 0.00000 0.00232 0.00232 2.05065 R15 3.89614 0.00033 0.00000 0.04892 0.04849 3.94463 R16 2.05523 0.00039 0.00000 -0.00393 -0.00393 2.05130 R17 2.04779 -0.00034 0.00000 -0.00166 -0.00166 2.04613 R18 4.31628 0.00205 0.00000 0.12091 0.12122 4.43750 R19 2.73662 0.00789 0.00000 0.00026 0.00002 2.73663 R20 2.69324 0.00340 0.00000 0.00275 0.00275 2.69599 A1 2.09854 -0.00036 0.00000 -0.00064 -0.00059 2.09795 A2 2.12595 0.00017 0.00000 0.00081 0.00079 2.12674 A3 2.05870 0.00019 0.00000 -0.00018 -0.00020 2.05850 A4 2.12260 0.00022 0.00000 0.00137 0.00127 2.12387 A5 2.11696 -0.00015 0.00000 -0.00006 -0.00001 2.11695 A6 2.04352 -0.00007 0.00000 -0.00126 -0.00121 2.04231 A7 2.06110 0.00010 0.00000 0.00055 0.00053 2.06163 A8 2.10359 -0.00047 0.00000 -0.00185 -0.00132 2.10227 A9 2.11355 0.00037 0.00000 0.00107 0.00054 2.11409 A10 2.05380 0.00021 0.00000 -0.00296 -0.00287 2.05093 A11 2.11174 0.00081 0.00000 0.01025 0.00959 2.12133 A12 2.11173 -0.00102 0.00000 -0.00630 -0.00582 2.10591 A13 2.11982 0.00025 0.00000 0.00269 0.00256 2.12238 A14 2.04383 -0.00013 0.00000 -0.00162 -0.00156 2.04227 A15 2.11940 -0.00011 0.00000 -0.00110 -0.00103 2.11837 A16 2.10984 -0.00042 0.00000 -0.00068 -0.00066 2.10918 A17 2.05351 0.00023 0.00000 -0.00016 -0.00017 2.05334 A18 2.11983 0.00019 0.00000 0.00084 0.00083 2.12067 A19 2.12907 -0.00013 0.00000 0.00534 0.00528 2.13434 A20 2.16262 0.00026 0.00000 0.00409 0.00430 2.16693 A21 1.69823 0.00019 0.00000 -0.04090 -0.04250 1.65573 A22 1.98445 -0.00031 0.00000 -0.00970 -0.00979 1.97466 A23 1.75562 -0.00103 0.00000 -0.00716 -0.00589 1.74973 A24 1.36096 0.00234 0.00000 0.05449 0.05455 1.41551 A25 2.12887 0.00001 0.00000 0.01765 0.01723 2.14610 A26 2.14640 -0.00105 0.00000 -0.01372 -0.01354 2.13286 A27 1.73843 -0.00027 0.00000 -0.02082 -0.02191 1.71652 A28 1.93267 0.00069 0.00000 0.00884 0.00868 1.94135 A29 1.52612 0.00092 0.00000 -0.01060 -0.01020 1.51593 A30 1.79847 0.00047 0.00000 0.00508 0.00552 1.80400 A31 1.67963 -0.00063 0.00000 0.00101 -0.00193 1.67770 A32 1.75932 -0.00021 0.00000 -0.02189 -0.02140 1.73793 A33 2.25588 0.00089 0.00000 -0.00940 -0.00890 2.24698 A34 2.14932 -0.00155 0.00000 -0.00419 -0.00840 2.14092 D1 -0.02460 0.00004 0.00000 0.00271 0.00259 -0.02201 D2 3.13247 0.00002 0.00000 -0.00160 -0.00165 3.13082 D3 3.11843 0.00003 0.00000 0.00394 0.00387 3.12230 D4 -0.00769 0.00001 0.00000 -0.00037 -0.00037 -0.00806 D5 -0.00746 -0.00002 0.00000 0.00482 0.00476 -0.00270 D6 3.13643 -0.00004 0.00000 0.00367 0.00373 3.14016 D7 3.13275 -0.00001 0.00000 0.00363 0.00354 3.13629 D8 -0.00654 -0.00003 0.00000 0.00248 0.00250 -0.00404 D9 0.03748 0.00004 0.00000 -0.01151 -0.01131 0.02617 D10 3.07353 0.00002 0.00000 -0.01381 -0.01393 3.05961 D11 -3.11897 0.00006 0.00000 -0.00736 -0.00723 -3.12620 D12 -0.08292 0.00003 0.00000 -0.00967 -0.00985 -0.09276 D13 -0.01927 -0.00011 0.00000 0.01285 0.01269 -0.00658 D14 3.00675 -0.00024 0.00000 0.02193 0.02151 3.02826 D15 -3.05469 -0.00004 0.00000 0.01535 0.01544 -3.03925 D16 -0.02867 -0.00017 0.00000 0.02443 0.02426 -0.00441 D17 -0.12589 0.00032 0.00000 0.01232 0.01191 -0.11399 D18 2.88031 -0.00146 0.00000 0.00900 0.00917 2.88948 D19 -1.99977 0.00148 0.00000 0.04773 0.04668 -1.95309 D20 2.90695 0.00027 0.00000 0.00991 0.00921 2.91616 D21 -0.37003 -0.00150 0.00000 0.00659 0.00647 -0.36356 D22 1.03308 0.00144 0.00000 0.04532 0.04398 1.07706 D23 -0.01126 0.00013 0.00000 -0.00596 -0.00597 -0.01723 D24 -3.13577 0.00011 0.00000 -0.00370 -0.00377 -3.13954 D25 -3.03728 0.00013 0.00000 -0.01619 -0.01578 -3.05306 D26 0.12140 0.00011 0.00000 -0.01393 -0.01359 0.10782 D27 0.53520 0.00011 0.00000 -0.03610 -0.03616 0.49905 D28 -3.05139 -0.00073 0.00000 0.00203 0.00236 -3.04903 D29 -1.08787 -0.00082 0.00000 -0.01379 -0.01300 -1.10087 D30 -2.72581 0.00006 0.00000 -0.02645 -0.02682 -2.75264 D31 -0.02922 -0.00078 0.00000 0.01168 0.01169 -0.01752 D32 1.93430 -0.00087 0.00000 -0.00414 -0.00367 1.93064 D33 0.02539 -0.00006 0.00000 -0.00298 -0.00286 0.02253 D34 -3.11860 -0.00004 0.00000 -0.00179 -0.00178 -3.12038 D35 -3.13403 -0.00005 0.00000 -0.00534 -0.00515 -3.13919 D36 0.00517 -0.00003 0.00000 -0.00415 -0.00408 0.00109 D37 -0.84905 -0.00033 0.00000 -0.15141 -0.15089 -0.99994 D38 -3.02302 0.00004 0.00000 -0.14212 -0.14237 3.11780 D39 1.30144 -0.00006 0.00000 -0.13950 -0.13980 1.16164 D40 0.97114 -0.00054 0.00000 -0.08971 -0.08995 0.88120 D41 -3.00861 0.00012 0.00000 -0.10636 -0.10653 -3.11514 D42 -1.15832 -0.00070 0.00000 -0.10471 -0.10491 -1.26323 D43 1.14512 -0.00004 0.00000 -0.12136 -0.12149 1.02362 D44 -3.09033 -0.00163 0.00000 -0.11154 -0.11167 3.08118 D45 -0.78689 -0.00097 0.00000 -0.12819 -0.12825 -0.91515 D46 -0.07000 0.00023 0.00000 0.14170 0.14063 0.07062 D47 -1.98001 0.00072 0.00000 0.17421 0.17450 -1.80551 Item Value Threshold Converged? Maximum Force 0.007888 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.206666 0.001800 NO RMS Displacement 0.039264 0.001200 NO Predicted change in Energy=-7.140649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.286106 0.344385 0.193277 2 6 0 2.297630 1.178100 -0.210181 3 6 0 1.000440 0.673867 -0.646349 4 6 0 0.773863 -0.769469 -0.607540 5 6 0 1.871205 -1.612268 -0.139975 6 6 0 3.064344 -1.085696 0.226446 7 1 0 0.069622 2.610151 -0.796369 8 1 0 4.260357 0.716382 0.502283 9 1 0 2.442047 2.258903 -0.232572 10 6 0 -0.013084 1.541928 -0.957860 11 6 0 -0.457815 -1.309762 -0.875120 12 1 0 1.694275 -2.686763 -0.116194 13 1 0 3.888801 -1.717948 0.556663 14 1 0 -1.179802 -0.836877 -1.533472 15 1 0 -0.913115 1.260217 -1.494653 16 1 0 -0.659267 -2.368212 -0.767953 17 16 0 -1.646537 -0.347955 0.907022 18 8 0 -1.207186 1.011449 0.670016 19 8 0 -2.930560 -0.924637 0.674502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354601 0.000000 3 C 2.457194 1.458490 0.000000 4 C 2.862402 2.504552 1.461527 0.000000 5 C 2.437518 2.823635 2.498211 1.460509 0.000000 6 C 1.447553 2.429663 2.849128 2.458014 1.354667 7 H 4.056953 2.712638 2.153630 3.457375 4.637389 8 H 1.087672 2.138478 3.456620 3.949063 3.397521 9 H 2.135220 1.090639 2.182150 3.477711 3.914128 10 C 3.693762 2.455767 1.370328 2.466691 3.764097 11 C 4.230203 3.771481 2.472575 1.371330 2.460951 12 H 3.437668 3.912804 3.472219 2.182795 1.089225 13 H 2.179107 3.392192 3.938356 3.458008 2.137093 14 H 4.931671 4.231284 2.796925 2.163031 3.442631 15 H 4.617501 3.459118 2.173734 2.784330 4.223596 16 H 4.883453 4.650879 3.467515 2.153039 2.714608 17 S 5.031872 4.374178 3.234743 2.886158 3.881906 18 O 4.567487 3.617493 2.592372 2.954383 4.125102 19 O 6.363091 5.704220 4.444392 3.923067 4.918654 6 7 8 9 10 6 C 0.000000 7 H 4.865572 0.000000 8 H 2.180371 4.778610 0.000000 9 H 3.432826 2.463664 2.495122 0.000000 10 C 4.216343 1.083522 4.590843 2.658526 0.000000 11 C 3.697196 3.956021 5.316356 4.642998 2.887345 12 H 2.134926 5.582064 4.306819 5.003231 4.637381 13 H 1.090191 5.928682 2.463123 4.304804 5.305212 14 H 4.601304 3.739837 6.012673 4.939026 2.711323 15 H 4.928049 1.809887 5.572102 3.721200 1.085156 16 H 4.061891 5.031519 5.943982 5.595978 3.967721 17 S 4.816622 3.820620 6.015648 4.981054 3.117308 18 O 4.779199 2.517216 5.478068 3.960771 2.087408 19 O 6.013781 4.864080 7.377796 6.310516 4.154541 11 12 13 14 15 11 C 0.000000 12 H 2.665256 0.000000 13 H 4.594528 2.491442 0.000000 14 H 1.085502 3.700145 5.552989 0.000000 15 H 2.682520 4.927199 6.011303 2.114340 0.000000 16 H 1.082767 2.462808 4.781462 1.789403 3.709182 17 S 2.348225 4.204523 5.713107 2.532370 2.981974 18 O 2.887390 4.765855 5.782002 2.876181 2.198672 19 O 2.943487 5.011924 6.866361 2.819220 3.680884 16 17 18 19 16 H 0.000000 17 S 2.803869 0.000000 18 O 3.713499 1.448164 0.000000 19 O 3.053417 1.426654 2.592000 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 -3.020956 0.264997 -0.581637 2 6 0 -2.138182 1.194826 -0.144519 3 6 0 -0.884355 0.818350 0.498426 4 6 0 -0.579829 -0.604649 0.634075 5 6 0 -1.561571 -1.556522 0.121041 6 6 0 -2.722621 -1.144616 -0.442361 7 1 0 -0.083067 2.816192 0.566871 8 1 0 -3.964709 0.542822 -1.045507 9 1 0 -2.340351 2.261406 -0.249535 10 6 0 0.033402 1.775322 0.844438 11 6 0 0.632963 -1.036941 1.106097 12 1 0 -1.327358 -2.614867 0.228097 13 1 0 -3.463020 -1.856854 -0.807109 14 1 0 1.237474 -0.458971 1.798072 15 1 0 0.869309 1.603707 1.514791 16 1 0 0.901479 -2.085559 1.132278 17 16 0 1.991925 -0.171281 -0.602123 18 8 0 1.455289 1.173130 -0.560152 19 8 0 3.263004 -0.639627 -0.154516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0210046 0.6888005 0.5900761 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 337.2836068537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007527 0.000080 0.000043 Ang= -0.86 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) = -0.363574080961E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 -0.000407974 0.000762597 -0.000118283 2 6 0.000560433 -0.000289085 0.000733828 3 6 -0.000273312 0.000015690 -0.002072068 4 6 -0.000230425 0.000886116 -0.001080952 5 6 0.000336244 0.000119333 0.000846826 6 6 -0.000506110 -0.000604539 -0.000052006 7 1 0.000216134 -0.000138454 0.000155299 8 1 0.000013038 0.000010907 -0.000005636 9 1 0.000014250 -0.000010522 -0.000017117 10 6 0.000088256 -0.001353830 0.000303485 11 6 0.000001598 -0.000597304 -0.000459328 12 1 0.000028288 -0.000016690 -0.000076930 13 1 0.000002843 -0.000009970 -0.000039473 14 1 -0.000113640 0.000433523 0.000677956 15 1 0.000794622 0.000062298 -0.000035886 16 1 0.000645166 0.000003633 0.000063138 17 16 -0.000360015 -0.002602935 0.000452801 18 8 0.000269361 0.004082129 0.000763429 19 8 -0.001078759 -0.000752898 -0.000039082 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082129 RMS 0.000837924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603150 RMS 0.000507127 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03952 0.00231 0.00665 0.00895 0.01087 Eigenvalues --- 0.01125 0.01693 0.01847 0.02077 0.02124 Eigenvalues --- 0.02161 0.02417 0.02522 0.02723 0.02815 Eigenvalues --- 0.03093 0.03287 0.04648 0.04809 0.06218 Eigenvalues --- 0.08392 0.08771 0.09639 0.10198 0.10933 Eigenvalues --- 0.11130 0.11224 0.12377 0.15301 0.15869 Eigenvalues --- 0.16088 0.16880 0.18173 0.22717 0.24098 Eigenvalues --- 0.25022 0.25114 0.26422 0.26436 0.27697 Eigenvalues --- 0.28133 0.35272 0.42106 0.47528 0.52677 Eigenvalues --- 0.53495 0.59762 0.60978 0.71371 0.83631 Eigenvalues --- 0.98649 Eigenvectors required to have negative eigenvalues: R15 R18 D30 D27 A29 1 0.67565 0.47200 -0.20389 -0.19562 -0.18305 D18 A34 D21 A24 R7 1 0.17271 -0.16310 0.15845 -0.15457 -0.09134 RFO step: Lambda0=5.327970935D-05 Lambda=-1.72155580D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01276223 RMS(Int)= 0.00010220 Iteration 2 RMS(Cart)= 0.00012735 RMS(Int)= 0.00004704 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55983 -0.00060 0.00000 -0.00043 -0.00043 2.55940 R2 2.73548 0.00038 0.00000 -0.00055 -0.00055 2.73493 R3 2.05540 0.00001 0.00000 -0.00001 -0.00001 2.05540 R4 2.75615 0.00033 0.00000 -0.00043 -0.00043 2.75572 R5 2.06101 -0.00001 0.00000 -0.00007 -0.00007 2.06094 R6 2.76189 -0.00069 0.00000 -0.00403 -0.00403 2.75786 R7 2.58954 -0.00104 0.00000 0.00217 0.00218 2.59173 R8 2.75996 0.00022 0.00000 -0.00003 -0.00004 2.75993 R9 2.59144 -0.00025 0.00000 0.00223 0.00222 2.59366 R10 2.55995 -0.00052 0.00000 -0.00031 -0.00032 2.55963 R11 2.05834 0.00001 0.00000 -0.00002 -0.00002 2.05831 R12 2.06016 0.00000 0.00000 -0.00002 -0.00002 2.06014 R13 2.04756 -0.00010 0.00000 0.00029 0.00029 2.04785 R14 2.05065 -0.00066 0.00000 -0.00135 -0.00135 2.04930 R15 3.94463 0.00092 0.00000 -0.03514 -0.03512 3.90951 R16 2.05130 -0.00015 0.00000 -0.00055 -0.00055 2.05075 R17 2.04613 -0.00012 0.00000 -0.00052 -0.00052 2.04562 R18 4.43750 0.00054 0.00000 -0.02046 -0.02049 4.41701 R19 2.73663 0.00360 0.00000 0.00793 0.00793 2.74457 R20 2.69599 0.00128 0.00000 0.00204 0.00204 2.69803 A1 2.09795 -0.00003 0.00000 -0.00046 -0.00046 2.09749 A2 2.12674 0.00001 0.00000 0.00024 0.00024 2.12698 A3 2.05850 0.00002 0.00000 0.00022 0.00022 2.05871 A4 2.12387 0.00001 0.00000 -0.00006 -0.00007 2.12380 A5 2.11695 -0.00001 0.00000 -0.00001 -0.00001 2.11694 A6 2.04231 0.00000 0.00000 0.00006 0.00006 2.04237 A7 2.06163 0.00003 0.00000 0.00074 0.00071 2.06233 A8 2.10227 0.00010 0.00000 -0.00111 -0.00114 2.10113 A9 2.11409 -0.00015 0.00000 -0.00148 -0.00158 2.11251 A10 2.05093 0.00000 0.00000 -0.00018 -0.00020 2.05074 A11 2.12133 0.00036 0.00000 0.00103 0.00093 2.12226 A12 2.10591 -0.00038 0.00000 -0.00236 -0.00236 2.10355 A13 2.12238 0.00003 0.00000 0.00030 0.00029 2.12267 A14 2.04227 -0.00001 0.00000 -0.00016 -0.00016 2.04211 A15 2.11837 -0.00002 0.00000 -0.00015 -0.00015 2.11822 A16 2.10918 -0.00004 0.00000 -0.00039 -0.00040 2.10878 A17 2.05334 0.00003 0.00000 0.00020 0.00020 2.05354 A18 2.12067 0.00001 0.00000 0.00019 0.00020 2.12086 A19 2.13434 -0.00015 0.00000 -0.00257 -0.00254 2.13181 A20 2.16693 -0.00017 0.00000 -0.00098 -0.00121 2.16571 A21 1.65573 0.00099 0.00000 0.01811 0.01817 1.67390 A22 1.97466 0.00025 0.00000 0.00138 0.00142 1.97608 A23 1.74973 -0.00066 0.00000 -0.02217 -0.02218 1.72755 A24 1.41551 0.00007 0.00000 0.01941 0.01943 1.43494 A25 2.14610 -0.00005 0.00000 -0.00474 -0.00473 2.14137 A26 2.13286 -0.00035 0.00000 -0.00661 -0.00663 2.12623 A27 1.71652 0.00061 0.00000 0.01059 0.01052 1.72704 A28 1.94135 0.00040 0.00000 0.00950 0.00950 1.95085 A29 1.51593 -0.00052 0.00000 -0.01285 -0.01280 1.50313 A30 1.80400 -0.00013 0.00000 0.00632 0.00639 1.81039 A31 1.67770 -0.00003 0.00000 0.01125 0.01117 1.68887 A32 1.73793 -0.00014 0.00000 -0.00146 -0.00141 1.73652 A33 2.24698 0.00050 0.00000 -0.00387 -0.00386 2.24312 A34 2.14092 -0.00129 0.00000 -0.01031 -0.01034 2.13058 D1 -0.02201 -0.00003 0.00000 -0.00036 -0.00036 -0.02237 D2 3.13082 -0.00003 0.00000 0.00114 0.00114 3.13196 D3 3.12230 -0.00003 0.00000 -0.00052 -0.00052 3.12178 D4 -0.00806 -0.00003 0.00000 0.00098 0.00098 -0.00708 D5 -0.00270 -0.00002 0.00000 -0.00376 -0.00375 -0.00645 D6 3.14016 -0.00001 0.00000 -0.00382 -0.00382 3.13634 D7 3.13629 -0.00003 0.00000 -0.00360 -0.00360 3.13268 D8 -0.00404 -0.00002 0.00000 -0.00367 -0.00367 -0.00771 D9 0.02617 0.00006 0.00000 0.00900 0.00900 0.03517 D10 3.05961 -0.00018 0.00000 -0.01029 -0.01030 3.04931 D11 -3.12620 0.00007 0.00000 0.00755 0.00756 -3.11864 D12 -0.09276 -0.00017 0.00000 -0.01173 -0.01174 -0.10450 D13 -0.00658 -0.00004 0.00000 -0.01325 -0.01324 -0.01982 D14 3.02826 -0.00025 0.00000 -0.02942 -0.02944 2.99882 D15 -3.03925 0.00018 0.00000 0.00615 0.00616 -3.03309 D16 -0.00441 -0.00002 0.00000 -0.01002 -0.01004 -0.01445 D17 -0.11399 0.00037 0.00000 0.00526 0.00525 -0.10873 D18 2.88948 -0.00021 0.00000 -0.01515 -0.01515 2.87433 D19 -1.95309 0.00054 0.00000 0.02050 0.02050 -1.93259 D20 2.91616 0.00013 0.00000 -0.01448 -0.01446 2.90170 D21 -0.36356 -0.00045 0.00000 -0.03488 -0.03486 -0.39842 D22 1.07706 0.00030 0.00000 0.00077 0.00078 1.07784 D23 -0.01723 0.00000 0.00000 0.00968 0.00967 -0.00756 D24 -3.13954 0.00002 0.00000 0.01075 0.01075 -3.12879 D25 -3.05306 0.00015 0.00000 0.02548 0.02547 -3.02758 D26 0.10782 0.00017 0.00000 0.02655 0.02655 0.13437 D27 0.49905 -0.00031 0.00000 0.01344 0.01342 0.51246 D28 -3.04903 -0.00021 0.00000 0.00976 0.00980 -3.03923 D29 -1.10087 -0.00007 0.00000 0.02277 0.02277 -1.07810 D30 -2.75264 -0.00049 0.00000 -0.00310 -0.00312 -2.75576 D31 -0.01752 -0.00039 0.00000 -0.00678 -0.00674 -0.02426 D32 1.93064 -0.00025 0.00000 0.00623 0.00623 1.93687 D33 0.02253 0.00004 0.00000 -0.00114 -0.00114 0.02139 D34 -3.12038 0.00003 0.00000 -0.00107 -0.00107 -3.12145 D35 -3.13919 0.00002 0.00000 -0.00226 -0.00226 -3.14144 D36 0.00109 0.00001 0.00000 -0.00219 -0.00219 -0.00110 D37 -0.99994 0.00029 0.00000 0.01201 0.01184 -0.98810 D38 3.11780 0.00031 0.00000 0.01467 0.01467 3.13247 D39 1.16164 -0.00001 0.00000 0.00859 0.00886 1.17049 D40 0.88120 -0.00037 0.00000 -0.00517 -0.00525 0.87595 D41 -3.11514 0.00011 0.00000 -0.00611 -0.00616 -3.12129 D42 -1.26323 -0.00026 0.00000 0.00110 0.00109 -1.26214 D43 1.02362 0.00021 0.00000 0.00016 0.00018 1.02380 D44 3.08118 -0.00055 0.00000 -0.00587 -0.00586 3.07532 D45 -0.91515 -0.00007 0.00000 -0.00681 -0.00677 -0.92192 D46 0.07062 -0.00025 0.00000 -0.00631 -0.00629 0.06433 D47 -1.80551 -0.00021 0.00000 -0.01279 -0.01275 -1.81826 Item Value Threshold Converged? Maximum Force 0.003603 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.045022 0.001800 NO RMS Displacement 0.012734 0.001200 NO Predicted change in Energy=-6.005309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.282925 0.344021 0.198672 2 6 0 2.293782 1.175894 -0.206188 3 6 0 1.002124 0.668855 -0.654592 4 6 0 0.777011 -0.772567 -0.616327 5 6 0 1.876462 -1.614716 -0.152621 6 6 0 3.066516 -1.086792 0.221192 7 1 0 0.062722 2.602371 -0.780489 8 1 0 4.253590 0.717960 0.516484 9 1 0 2.434063 2.257321 -0.221857 10 6 0 -0.016855 1.535953 -0.955910 11 6 0 -0.459961 -1.313989 -0.862367 12 1 0 1.703953 -2.690095 -0.138943 13 1 0 3.892231 -1.718403 0.549444 14 1 0 -1.186819 -0.842311 -1.515723 15 1 0 -0.906024 1.259225 -1.511625 16 1 0 -0.653551 -2.372449 -0.744128 17 16 0 -1.643006 -0.333582 0.899043 18 8 0 -1.209794 1.031420 0.657276 19 8 0 -2.928043 -0.912320 0.670629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354374 0.000000 3 C 2.456752 1.458264 0.000000 4 C 2.861922 2.503059 1.459397 0.000000 5 C 2.436842 2.822150 2.496225 1.460490 0.000000 6 C 1.447261 2.428892 2.847984 2.458050 1.354500 7 H 4.053222 2.709666 2.153325 3.453602 4.633325 8 H 1.087669 2.138412 3.456279 3.948611 3.397030 9 H 2.134977 1.090601 2.181956 3.475867 3.912593 10 C 3.693550 2.455762 1.371484 2.464712 3.762531 11 C 4.228948 3.770038 2.472354 1.372506 2.460294 12 H 3.437004 3.911302 3.470015 2.182665 1.089213 13 H 2.178965 3.391604 3.937185 3.458067 2.137048 14 H 4.932053 4.231148 2.795826 2.161112 3.440690 15 H 4.616276 3.456858 2.173492 2.786098 4.224767 16 H 4.874826 4.644016 3.463930 2.149991 2.706474 17 S 5.021400 4.358709 3.227286 2.888864 3.890238 18 O 4.568080 3.611299 2.597120 2.970493 4.145231 19 O 6.354310 5.691827 4.438754 3.924693 4.924872 6 7 8 9 10 6 C 0.000000 7 H 4.861694 0.000000 8 H 2.180245 4.774570 0.000000 9 H 3.432110 2.460567 2.495087 0.000000 10 C 4.215630 1.083676 4.590616 2.658234 0.000000 11 C 3.696182 3.951934 5.314848 4.641109 2.885700 12 H 2.134680 5.578119 4.306398 5.001686 4.635525 13 H 1.090178 5.924775 2.463236 4.304363 5.304515 14 H 4.600816 3.737346 6.013515 4.938886 2.708938 15 H 4.928237 1.810268 5.570261 3.716972 1.084444 16 H 4.052611 5.026252 5.934627 5.589356 3.965581 17 S 4.817302 3.788160 6.001827 4.959001 3.095218 18 O 4.792058 2.480797 5.474180 3.943780 2.068822 19 O 6.013915 4.837713 7.365964 6.292483 4.136989 11 12 13 14 15 11 C 0.000000 12 H 2.664494 0.000000 13 H 4.593292 2.491310 0.000000 14 H 1.085209 3.696808 5.552405 0.000000 15 H 2.691085 4.928829 6.011450 2.120216 0.000000 16 H 1.082494 2.454582 4.771293 1.794730 3.720463 17 S 2.337382 4.222877 5.716537 2.509582 2.981861 18 O 2.893529 4.793073 5.796880 2.869376 2.201886 19 O 2.933060 5.027054 6.868813 2.795871 3.683259 16 17 18 19 16 H 0.000000 17 S 2.799287 0.000000 18 O 3.722857 1.452362 0.000000 19 O 3.050709 1.427736 2.594356 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 -3.014872 0.280829 -0.585322 2 6 0 -2.126029 1.201378 -0.141614 3 6 0 -0.880750 0.811982 0.509681 4 6 0 -0.585661 -0.611624 0.636585 5 6 0 -1.575704 -1.554009 0.122040 6 6 0 -2.730929 -1.131346 -0.444953 7 1 0 -0.056549 2.800499 0.567152 8 1 0 -3.952824 0.568090 -1.055166 9 1 0 -2.317400 2.269956 -0.246153 10 6 0 0.049355 1.760164 0.851478 11 6 0 0.633141 -1.056246 1.084475 12 1 0 -1.352948 -2.614518 0.231970 13 1 0 -3.477095 -1.836477 -0.811714 14 1 0 1.246922 -0.487236 1.775256 15 1 0 0.871377 1.585805 1.536967 16 1 0 0.889471 -2.107926 1.092140 17 16 0 1.986423 -0.167770 -0.601524 18 8 0 1.462523 1.185671 -0.545997 19 8 0 3.256848 -0.648252 -0.161537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0230941 0.6902006 0.5906040 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 337.3965351452 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= 0.999990 -0.004002 -0.000228 0.001855 Ang= -0.51 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) = -0.371836833466E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124587 0.000081472 0.000106659 2 6 -0.000144330 -0.000000776 -0.000017423 3 6 0.000311191 -0.000645904 -0.000463681 4 6 0.000829647 0.001047518 0.000218593 5 6 -0.000165857 -0.000044210 0.000083749 6 6 0.000076058 -0.000125747 0.000051889 7 1 0.000175682 0.000077593 0.000024471 8 1 0.000012517 0.000018711 -0.000001480 9 1 0.000014109 0.000030110 -0.000011791 10 6 -0.001136745 -0.000462472 0.000645311 11 6 -0.000704075 0.000459958 0.000197119 12 1 -0.000004364 -0.000037041 0.000027011 13 1 0.000005644 -0.000025260 -0.000005933 14 1 -0.000207168 -0.000251423 -0.000289802 15 1 0.000330059 -0.000124385 -0.000091672 16 1 0.000048616 -0.000085363 -0.000255848 17 16 -0.000219083 -0.002139557 0.000570568 18 8 0.001313107 0.002671488 -0.000718669 19 8 -0.000659595 -0.000444712 -0.000069070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671488 RMS 0.000603397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499035 RMS 0.000316075 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04455 0.00200 0.00804 0.00851 0.01119 Eigenvalues --- 0.01147 0.01599 0.01910 0.02095 0.02126 Eigenvalues --- 0.02260 0.02444 0.02548 0.02771 0.02825 Eigenvalues --- 0.03095 0.03357 0.04574 0.04830 0.06215 Eigenvalues --- 0.08427 0.08792 0.09648 0.10199 0.10933 Eigenvalues --- 0.11130 0.11224 0.12433 0.15300 0.15868 Eigenvalues --- 0.16098 0.16833 0.18184 0.22719 0.24100 Eigenvalues --- 0.25027 0.25116 0.26419 0.26436 0.27696 Eigenvalues --- 0.28133 0.35271 0.42050 0.47552 0.52671 Eigenvalues --- 0.53479 0.59760 0.60977 0.71373 0.83323 Eigenvalues --- 0.98618 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D21 D30 1 0.70521 0.44086 -0.19221 0.18634 -0.18194 A24 D18 A29 A34 R7 1 -0.17146 0.17079 -0.16252 -0.15088 -0.09280 RFO step: Lambda0=1.685202753D-05 Lambda=-5.45548091D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01591731 RMS(Int)= 0.00017464 Iteration 2 RMS(Cart)= 0.00021804 RMS(Int)= 0.00002246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55940 0.00014 0.00000 -0.00064 -0.00064 2.55875 R2 2.73493 0.00013 0.00000 0.00161 0.00161 2.73654 R3 2.05540 0.00002 0.00000 -0.00003 -0.00003 2.05537 R4 2.75572 0.00001 0.00000 0.00070 0.00070 2.75642 R5 2.06094 0.00003 0.00000 0.00009 0.00009 2.06103 R6 2.75786 -0.00075 0.00000 -0.00174 -0.00173 2.75613 R7 2.59173 0.00008 0.00000 -0.00054 -0.00055 2.59118 R8 2.75993 0.00005 0.00000 0.00119 0.00118 2.76111 R9 2.59366 0.00081 0.00000 -0.00058 -0.00057 2.59309 R10 2.55963 0.00009 0.00000 -0.00086 -0.00086 2.55878 R11 2.05831 0.00004 0.00000 0.00012 0.00012 2.05843 R12 2.06014 0.00002 0.00000 0.00004 0.00004 2.06018 R13 2.04785 0.00009 0.00000 0.00120 0.00120 2.04905 R14 2.04930 -0.00019 0.00000 0.00046 0.00046 2.04976 R15 3.90951 -0.00056 0.00000 -0.00957 -0.00955 3.89996 R16 2.05075 0.00020 0.00000 -0.00070 -0.00070 2.05005 R17 2.04562 0.00005 0.00000 0.00032 0.00032 2.04593 R18 4.41701 -0.00008 0.00000 0.02867 0.02865 4.44566 R19 2.74457 0.00250 0.00000 0.00195 0.00194 2.74651 R20 2.69803 0.00078 0.00000 -0.00157 -0.00157 2.69646 A1 2.09749 -0.00011 0.00000 -0.00008 -0.00008 2.09741 A2 2.12698 0.00004 0.00000 0.00029 0.00029 2.12727 A3 2.05871 0.00007 0.00000 -0.00021 -0.00021 2.05851 A4 2.12380 0.00001 0.00000 -0.00014 -0.00014 2.12366 A5 2.11694 -0.00001 0.00000 0.00021 0.00021 2.11715 A6 2.04237 0.00000 0.00000 -0.00006 -0.00006 2.04231 A7 2.06233 0.00009 0.00000 0.00030 0.00030 2.06263 A8 2.10113 0.00007 0.00000 0.00159 0.00159 2.10272 A9 2.11251 -0.00017 0.00000 -0.00311 -0.00316 2.10935 A10 2.05074 0.00011 0.00000 0.00028 0.00028 2.05101 A11 2.12226 0.00012 0.00000 -0.00198 -0.00200 2.12026 A12 2.10355 -0.00022 0.00000 0.00124 0.00125 2.10480 A13 2.12267 0.00000 0.00000 -0.00026 -0.00026 2.12241 A14 2.04211 0.00001 0.00000 -0.00017 -0.00017 2.04194 A15 2.11822 -0.00001 0.00000 0.00043 0.00043 2.11865 A16 2.10878 -0.00011 0.00000 -0.00001 -0.00002 2.10877 A17 2.05354 0.00007 0.00000 -0.00024 -0.00024 2.05330 A18 2.12086 0.00004 0.00000 0.00025 0.00025 2.12112 A19 2.13181 -0.00013 0.00000 -0.00313 -0.00311 2.12870 A20 2.16571 -0.00010 0.00000 -0.00022 -0.00026 2.16546 A21 1.67390 0.00026 0.00000 0.00618 0.00615 1.68005 A22 1.97608 0.00020 0.00000 0.00344 0.00345 1.97953 A23 1.72755 -0.00019 0.00000 -0.01396 -0.01396 1.71358 A24 1.43494 0.00015 0.00000 0.00699 0.00700 1.44194 A25 2.14137 0.00020 0.00000 0.00468 0.00468 2.14605 A26 2.12623 -0.00013 0.00000 -0.00096 -0.00094 2.12530 A27 1.72704 0.00008 0.00000 -0.01084 -0.01087 1.71617 A28 1.95085 -0.00017 0.00000 -0.00280 -0.00281 1.94804 A29 1.50313 0.00028 0.00000 0.00165 0.00166 1.50479 A30 1.81039 -0.00008 0.00000 0.00834 0.00837 1.81876 A31 1.68887 -0.00042 0.00000 -0.00275 -0.00287 1.68600 A32 1.73652 0.00003 0.00000 0.00219 0.00224 1.73876 A33 2.24312 0.00023 0.00000 0.01347 0.01349 2.25661 A34 2.13058 -0.00023 0.00000 -0.00157 -0.00166 2.12892 D1 -0.02237 0.00003 0.00000 0.00348 0.00348 -0.01889 D2 3.13196 0.00000 0.00000 0.00264 0.00263 3.13459 D3 3.12178 0.00001 0.00000 0.00281 0.00281 3.12459 D4 -0.00708 -0.00001 0.00000 0.00197 0.00196 -0.00511 D5 -0.00645 0.00000 0.00000 -0.00053 -0.00053 -0.00698 D6 3.13634 -0.00001 0.00000 -0.00197 -0.00196 3.13438 D7 3.13268 0.00001 0.00000 0.00011 0.00011 3.13280 D8 -0.00771 0.00000 0.00000 -0.00132 -0.00132 -0.00903 D9 0.03517 -0.00002 0.00000 -0.00136 -0.00136 0.03381 D10 3.04931 -0.00006 0.00000 -0.01231 -0.01234 3.03697 D11 -3.11864 0.00000 0.00000 -0.00055 -0.00054 -3.11918 D12 -0.10450 -0.00004 0.00000 -0.01150 -0.01152 -0.11602 D13 -0.01982 0.00001 0.00000 -0.00345 -0.00344 -0.02326 D14 2.99882 0.00004 0.00000 -0.00761 -0.00760 2.99122 D15 -3.03309 0.00003 0.00000 0.00721 0.00722 -3.02587 D16 -0.01445 0.00006 0.00000 0.00305 0.00306 -0.01139 D17 -0.10873 0.00015 0.00000 0.00418 0.00419 -0.10455 D18 2.87433 -0.00011 0.00000 0.00520 0.00520 2.87954 D19 -1.93259 0.00024 0.00000 0.01777 0.01777 -1.91482 D20 2.90170 0.00013 0.00000 -0.00682 -0.00682 2.89488 D21 -0.39842 -0.00013 0.00000 -0.00581 -0.00580 -0.40422 D22 1.07784 0.00022 0.00000 0.00676 0.00677 1.08461 D23 -0.00756 0.00001 0.00000 0.00643 0.00642 -0.00114 D24 -3.12879 0.00001 0.00000 0.00648 0.00647 -3.12232 D25 -3.02758 -0.00005 0.00000 0.01079 0.01078 -3.01680 D26 0.13437 -0.00006 0.00000 0.01083 0.01083 0.14520 D27 0.51246 0.00005 0.00000 -0.01083 -0.01083 0.50163 D28 -3.03923 -0.00028 0.00000 -0.00866 -0.00865 -3.04788 D29 -1.07810 -0.00037 0.00000 -0.00661 -0.00655 -1.08465 D30 -2.75576 0.00011 0.00000 -0.01519 -0.01520 -2.77096 D31 -0.02426 -0.00021 0.00000 -0.01302 -0.01301 -0.03728 D32 1.93687 -0.00031 0.00000 -0.01097 -0.01092 1.92595 D33 0.02139 -0.00002 0.00000 -0.00454 -0.00454 0.01685 D34 -3.12145 0.00000 0.00000 -0.00305 -0.00305 -3.12450 D35 -3.14144 -0.00001 0.00000 -0.00460 -0.00460 3.13714 D36 -0.00110 0.00000 0.00000 -0.00311 -0.00311 -0.00421 D37 -0.98810 -0.00006 0.00000 0.01528 0.01529 -0.97281 D38 3.13247 0.00005 0.00000 0.02015 0.02016 -3.13056 D39 1.17049 -0.00018 0.00000 0.01470 0.01476 1.18525 D40 0.87595 0.00006 0.00000 0.02106 0.02108 0.89703 D41 -3.12129 0.00019 0.00000 0.03509 0.03510 -3.08619 D42 -1.26214 -0.00018 0.00000 0.01630 0.01631 -1.24583 D43 1.02380 -0.00006 0.00000 0.03033 0.03033 1.05413 D44 3.07532 -0.00008 0.00000 0.01860 0.01860 3.09392 D45 -0.92192 0.00005 0.00000 0.03263 0.03262 -0.88930 D46 0.06433 -0.00018 0.00000 -0.02238 -0.02234 0.04199 D47 -1.81826 0.00005 0.00000 -0.02804 -0.02800 -1.84626 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.101364 0.001800 NO RMS Displacement 0.015977 0.001200 NO Predicted change in Energy=-1.907188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276129 0.343834 0.209319 2 6 0 2.291601 1.175225 -0.206495 3 6 0 1.003665 0.667679 -0.666102 4 6 0 0.777902 -0.772738 -0.628689 5 6 0 1.874644 -1.615881 -0.158446 6 6 0 3.059899 -1.087916 0.228672 7 1 0 0.060283 2.598092 -0.783077 8 1 0 4.243169 0.717736 0.537988 9 1 0 2.432197 2.256658 -0.222434 10 6 0 -0.017760 1.532094 -0.965519 11 6 0 -0.459729 -1.310809 -0.877080 12 1 0 1.703368 -2.691585 -0.151451 13 1 0 3.882800 -1.719291 0.564437 14 1 0 -1.191073 -0.835877 -1.522410 15 1 0 -0.904917 1.254168 -1.524315 16 1 0 -0.653130 -2.370383 -0.767281 17 16 0 -1.626076 -0.322652 0.911114 18 8 0 -1.206328 1.043986 0.649473 19 8 0 -2.905318 -0.926545 0.724268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354034 0.000000 3 C 2.456691 1.458637 0.000000 4 C 2.861840 2.502817 1.458482 0.000000 5 C 2.437190 2.822488 2.496190 1.461116 0.000000 6 C 1.448116 2.429293 2.847953 2.458031 1.354046 7 H 4.050704 2.708464 2.151778 3.449827 4.630296 8 H 1.087655 2.138264 3.456404 3.948509 3.397161 9 H 2.134836 1.090650 2.182292 3.475482 3.912993 10 C 3.693496 2.456953 1.371194 2.461459 3.760626 11 C 4.227853 3.768271 2.469909 1.372206 2.461463 12 H 3.437659 3.911683 3.469741 2.183167 1.089276 13 H 2.179597 3.391825 3.937165 3.458309 2.136808 14 H 4.934217 4.231451 2.794784 2.163235 3.444912 15 H 4.616854 3.458411 2.173288 2.782512 4.222408 16 H 4.874403 4.642980 3.461940 2.149309 2.707322 17 S 4.996832 4.340608 3.222406 2.890100 3.882195 18 O 4.558111 3.603528 2.599310 2.978482 4.149700 19 O 6.331613 5.682581 4.444640 3.926864 4.909419 6 7 8 9 10 6 C 0.000000 7 H 4.858806 0.000000 8 H 2.180867 4.772577 0.000000 9 H 3.432737 2.461073 2.495224 0.000000 10 C 4.214562 1.084310 4.591212 2.660725 0.000000 11 C 3.695965 3.944460 5.313630 4.638817 2.878413 12 H 2.134578 5.574887 4.306899 5.002133 4.632974 13 H 1.090200 5.921759 2.463669 4.304832 5.303455 14 H 4.604408 3.728894 6.015807 4.937792 2.700755 15 H 4.927280 1.813057 5.571682 3.719705 1.084686 16 H 4.052559 5.019457 5.934135 5.587988 3.958828 17 S 4.796845 3.774233 5.972408 4.940380 3.090067 18 O 4.787774 2.464092 5.460393 3.933150 2.063769 19 O 5.987944 4.846643 7.337522 6.286342 4.151901 11 12 13 14 15 11 C 0.000000 12 H 2.666846 0.000000 13 H 4.593734 2.491541 0.000000 14 H 1.084839 3.701481 5.556936 0.000000 15 H 2.682576 4.925126 6.010538 2.109544 0.000000 16 H 1.082661 2.456726 4.772008 1.792849 3.711315 17 S 2.352542 4.222094 5.693724 2.524810 2.989606 18 O 2.903934 4.802322 5.791559 2.872489 2.204627 19 O 2.948369 5.012208 6.836120 2.827441 3.716617 16 17 18 19 16 H 0.000000 17 S 2.820786 0.000000 18 O 3.737798 1.453390 0.000000 19 O 3.062962 1.426906 2.602912 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 -3.000373 0.277405 -0.605374 2 6 0 -2.119413 1.199763 -0.150870 3 6 0 -0.882311 0.812971 0.518152 4 6 0 -0.587535 -0.609069 0.652603 5 6 0 -1.571785 -1.554689 0.131147 6 6 0 -2.717843 -1.134919 -0.455183 7 1 0 -0.052797 2.797907 0.563842 8 1 0 -3.931105 0.562191 -1.090788 9 1 0 -2.310492 2.267975 -0.260091 10 6 0 0.049182 1.759615 0.859269 11 6 0 0.629343 -1.048575 1.109759 12 1 0 -1.351791 -2.614587 0.252566 13 1 0 -3.458673 -1.841621 -0.829722 14 1 0 1.245440 -0.474279 1.793487 15 1 0 0.865719 1.586713 1.552028 16 1 0 0.884211 -2.100595 1.130979 17 16 0 1.977065 -0.162409 -0.602787 18 8 0 1.463732 1.195546 -0.533577 19 8 0 3.246375 -0.670565 -0.194514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0028811 0.6930243 0.5936525 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 337.3941755197 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 0.000434 0.000214 0.000138 Ang= 0.06 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) = -0.370777098397E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 0.000207806 -0.000423859 0.000182851 2 6 -0.000390478 0.000132156 -0.000294525 3 6 0.000430489 -0.000047954 0.000273091 4 6 0.000052555 0.000071202 0.000139486 5 6 -0.000467358 -0.000154680 -0.000271114 6 6 0.000393431 0.000319875 0.000026932 7 1 0.000012364 -0.000047660 -0.000405534 8 1 0.000003377 -0.000017448 -0.000031093 9 1 -0.000022155 -0.000008693 -0.000005709 10 6 -0.000792829 0.000612253 0.000446710 11 6 0.000058387 -0.000117305 0.000014365 12 1 -0.000052154 0.000020121 0.000112303 13 1 -0.000009850 0.000021950 -0.000011151 14 1 -0.000110159 -0.000001382 0.000103634 15 1 0.000446944 0.000030156 0.000035114 16 1 -0.000126644 0.000127211 0.000197329 17 16 0.000243651 -0.001171302 0.000152488 18 8 0.000379003 0.000575596 -0.000409936 19 8 -0.000256379 0.000079765 -0.000255241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171302 RMS 0.000305288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851704 RMS 0.000166549 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04205 0.00259 0.00808 0.00865 0.01130 Eigenvalues --- 0.01284 0.01550 0.01925 0.02117 0.02144 Eigenvalues --- 0.02372 0.02448 0.02574 0.02766 0.02826 Eigenvalues --- 0.03096 0.03554 0.04548 0.04841 0.06243 Eigenvalues --- 0.08415 0.08796 0.09660 0.10200 0.10933 Eigenvalues --- 0.11130 0.11224 0.12456 0.15300 0.15869 Eigenvalues --- 0.16077 0.16811 0.18154 0.22752 0.24119 Eigenvalues --- 0.25029 0.25118 0.26418 0.26435 0.27696 Eigenvalues --- 0.28133 0.35334 0.42063 0.47537 0.52669 Eigenvalues --- 0.53472 0.59756 0.60952 0.71375 0.83226 Eigenvalues --- 0.98612 Eigenvectors required to have negative eigenvalues: R15 R18 D21 A24 D27 1 0.72598 0.42401 0.21047 -0.18514 -0.17770 D18 D30 A34 A29 R7 1 0.17207 -0.15185 -0.14703 -0.14373 -0.09366 RFO step: Lambda0=6.714231868D-06 Lambda=-4.24762285D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01136672 RMS(Int)= 0.00010211 Iteration 2 RMS(Cart)= 0.00011848 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00038 0.00000 0.00016 0.00017 2.55892 R2 2.73654 -0.00021 0.00000 -0.00038 -0.00038 2.73616 R3 2.05537 -0.00001 0.00000 0.00004 0.00004 2.05541 R4 2.75642 -0.00022 0.00000 0.00011 0.00011 2.75653 R5 2.06103 -0.00001 0.00000 -0.00004 -0.00004 2.06099 R6 2.75613 0.00024 0.00000 0.00134 0.00135 2.75748 R7 2.59118 0.00044 0.00000 -0.00060 -0.00059 2.59059 R8 2.76111 -0.00018 0.00000 -0.00013 -0.00013 2.76098 R9 2.59309 0.00006 0.00000 -0.00024 -0.00023 2.59286 R10 2.55878 0.00035 0.00000 0.00028 0.00029 2.55906 R11 2.05843 -0.00001 0.00000 -0.00003 -0.00003 2.05841 R12 2.06018 -0.00002 0.00000 -0.00006 -0.00006 2.06012 R13 2.04905 -0.00011 0.00000 -0.00062 -0.00062 2.04843 R14 2.04976 -0.00039 0.00000 -0.00124 -0.00124 2.04852 R15 3.89996 -0.00012 0.00000 0.01879 0.01879 3.91875 R16 2.05005 0.00001 0.00000 0.00037 0.00037 2.05042 R17 2.04593 -0.00008 0.00000 -0.00003 -0.00003 2.04590 R18 4.44566 -0.00055 0.00000 -0.00931 -0.00931 4.43635 R19 2.74651 0.00085 0.00000 -0.00049 -0.00050 2.74601 R20 2.69646 0.00023 0.00000 0.00125 0.00125 2.69771 A1 2.09741 0.00001 0.00000 0.00014 0.00014 2.09755 A2 2.12727 0.00001 0.00000 -0.00010 -0.00010 2.12717 A3 2.05851 -0.00002 0.00000 -0.00004 -0.00004 2.05847 A4 2.12366 0.00000 0.00000 0.00017 0.00016 2.12382 A5 2.11715 0.00002 0.00000 0.00005 0.00005 2.11720 A6 2.04231 -0.00002 0.00000 -0.00021 -0.00021 2.04210 A7 2.06263 -0.00003 0.00000 -0.00032 -0.00032 2.06231 A8 2.10272 0.00007 0.00000 -0.00040 -0.00039 2.10233 A9 2.10935 -0.00003 0.00000 0.00133 0.00131 2.11066 A10 2.05101 0.00006 0.00000 -0.00009 -0.00010 2.05092 A11 2.12026 0.00017 0.00000 0.00215 0.00214 2.12240 A12 2.10480 -0.00023 0.00000 -0.00166 -0.00165 2.10316 A13 2.12241 -0.00003 0.00000 0.00014 0.00013 2.12254 A14 2.04194 0.00000 0.00000 0.00010 0.00011 2.04204 A15 2.11865 0.00003 0.00000 -0.00023 -0.00023 2.11842 A16 2.10877 -0.00002 0.00000 0.00001 0.00001 2.10877 A17 2.05330 0.00000 0.00000 0.00004 0.00005 2.05335 A18 2.12112 0.00002 0.00000 -0.00005 -0.00005 2.12107 A19 2.12870 0.00020 0.00000 0.00168 0.00170 2.13040 A20 2.16546 -0.00021 0.00000 0.00062 0.00059 2.16604 A21 1.68005 -0.00016 0.00000 -0.00463 -0.00465 1.67540 A22 1.97953 -0.00003 0.00000 -0.00209 -0.00207 1.97746 A23 1.71358 0.00034 0.00000 0.01073 0.01074 1.72432 A24 1.44194 0.00006 0.00000 -0.00731 -0.00730 1.43464 A25 2.14605 -0.00002 0.00000 0.00027 0.00026 2.14630 A26 2.12530 0.00013 0.00000 0.00041 0.00042 2.12572 A27 1.71617 0.00006 0.00000 0.00458 0.00456 1.72073 A28 1.94804 -0.00003 0.00000 -0.00001 -0.00002 1.94802 A29 1.50479 -0.00006 0.00000 -0.00078 -0.00079 1.50401 A30 1.81876 -0.00022 0.00000 -0.00610 -0.00609 1.81267 A31 1.68600 -0.00009 0.00000 0.00194 0.00186 1.68786 A32 1.73876 -0.00004 0.00000 -0.00308 -0.00307 1.73569 A33 2.25661 -0.00016 0.00000 -0.00937 -0.00936 2.24725 A34 2.12892 0.00016 0.00000 -0.00129 -0.00135 2.12757 D1 -0.01889 0.00001 0.00000 -0.00189 -0.00189 -0.02078 D2 3.13459 0.00002 0.00000 -0.00205 -0.00205 3.13254 D3 3.12459 -0.00002 0.00000 -0.00154 -0.00154 3.12305 D4 -0.00511 0.00000 0.00000 -0.00170 -0.00170 -0.00681 D5 -0.00698 -0.00001 0.00000 0.00155 0.00156 -0.00542 D6 3.13438 0.00000 0.00000 0.00240 0.00241 3.13679 D7 3.13280 0.00001 0.00000 0.00122 0.00122 3.13401 D8 -0.00903 0.00003 0.00000 0.00207 0.00207 -0.00696 D9 0.03381 -0.00001 0.00000 -0.00243 -0.00243 0.03138 D10 3.03697 0.00006 0.00000 0.00268 0.00267 3.03965 D11 -3.11918 -0.00002 0.00000 -0.00228 -0.00228 -3.12146 D12 -0.11602 0.00004 0.00000 0.00283 0.00283 -0.11319 D13 -0.02326 0.00002 0.00000 0.00682 0.00683 -0.01643 D14 2.99122 0.00003 0.00000 0.01026 0.01027 3.00149 D15 -3.02587 -0.00006 0.00000 0.00184 0.00184 -3.02403 D16 -0.01139 -0.00005 0.00000 0.00527 0.00528 -0.00611 D17 -0.10455 0.00013 0.00000 -0.00052 -0.00052 -0.10507 D18 2.87954 -0.00017 0.00000 0.00107 0.00107 2.88061 D19 -1.91482 -0.00022 0.00000 -0.01084 -0.01084 -1.92566 D20 2.89488 0.00020 0.00000 0.00459 0.00459 2.89947 D21 -0.40422 -0.00010 0.00000 0.00618 0.00618 -0.39804 D22 1.08461 -0.00015 0.00000 -0.00573 -0.00573 1.07888 D23 -0.00114 -0.00003 0.00000 -0.00737 -0.00738 -0.00852 D24 -3.12232 -0.00005 0.00000 -0.00773 -0.00773 -3.13005 D25 -3.01680 -0.00006 0.00000 -0.01107 -0.01107 -3.02787 D26 0.14520 -0.00009 0.00000 -0.01142 -0.01142 0.13378 D27 0.50163 -0.00011 0.00000 -0.00026 -0.00026 0.50137 D28 -3.04788 0.00010 0.00000 0.00175 0.00176 -3.04612 D29 -1.08465 -0.00008 0.00000 -0.00234 -0.00233 -1.08698 D30 -2.77096 -0.00008 0.00000 0.00340 0.00340 -2.76755 D31 -0.03728 0.00013 0.00000 0.00542 0.00542 -0.03185 D32 1.92595 -0.00005 0.00000 0.00132 0.00134 1.92728 D33 0.01685 0.00002 0.00000 0.00323 0.00323 0.02008 D34 -3.12450 0.00001 0.00000 0.00235 0.00235 -3.12215 D35 3.13714 0.00005 0.00000 0.00360 0.00360 3.14074 D36 -0.00421 0.00003 0.00000 0.00272 0.00272 -0.00149 D37 -0.97281 0.00012 0.00000 -0.01459 -0.01459 -0.98740 D38 -3.13056 -0.00012 0.00000 -0.01764 -0.01764 3.13499 D39 1.18525 -0.00007 0.00000 -0.01392 -0.01388 1.17138 D40 0.89703 -0.00001 0.00000 -0.01499 -0.01500 0.88203 D41 -3.08619 -0.00022 0.00000 -0.02523 -0.02523 -3.11143 D42 -1.24583 0.00002 0.00000 -0.01523 -0.01523 -1.26106 D43 1.05413 -0.00019 0.00000 -0.02546 -0.02546 1.02867 D44 3.09392 0.00007 0.00000 -0.01485 -0.01486 3.07906 D45 -0.88930 -0.00013 0.00000 -0.02509 -0.02509 -0.91439 D46 0.04199 -0.00003 0.00000 0.01826 0.01826 0.06025 D47 -1.84626 0.00016 0.00000 0.02434 0.02434 -1.82191 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.070319 0.001800 NO RMS Displacement 0.011337 0.001200 NO Predicted change in Energy=-1.799559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.281129 0.344294 0.200850 2 6 0 2.295037 1.176229 -0.210433 3 6 0 1.003438 0.669696 -0.660967 4 6 0 0.777226 -0.771335 -0.622075 5 6 0 1.873986 -1.614147 -0.151497 6 6 0 3.062563 -1.086796 0.226700 7 1 0 0.062921 2.601794 -0.781131 8 1 0 4.251178 0.717574 0.521330 9 1 0 2.436858 2.257432 -0.229284 10 6 0 -0.017041 1.535405 -0.958428 11 6 0 -0.458545 -1.312229 -0.872911 12 1 0 1.700031 -2.689321 -0.136324 13 1 0 3.886023 -1.718358 0.560637 14 1 0 -1.189355 -0.839975 -1.521132 15 1 0 -0.908050 1.258077 -1.510072 16 1 0 -0.651072 -2.371636 -0.760173 17 16 0 -1.637164 -0.334072 0.906234 18 8 0 -1.207235 1.032627 0.663590 19 8 0 -2.920603 -0.919465 0.687057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354122 0.000000 3 C 2.456928 1.458694 0.000000 4 C 2.862056 2.503239 1.459197 0.000000 5 C 2.437148 2.822580 2.496668 1.461047 0.000000 6 C 1.447915 2.429293 2.848371 2.458191 1.354197 7 H 4.051846 2.709294 2.152211 3.451599 4.631475 8 H 1.087676 2.138300 3.456579 3.948742 3.397155 9 H 2.134925 1.090628 2.182190 3.475931 3.913056 10 C 3.693318 2.456463 1.370880 2.462731 3.761224 11 C 4.228735 3.770082 2.471910 1.372084 2.460142 12 H 3.437496 3.911778 3.470373 2.183161 1.089261 13 H 2.179421 3.391816 3.937565 3.458364 2.136887 14 H 4.934870 4.233675 2.797737 2.163436 3.443734 15 H 4.616435 3.457677 2.172776 2.783381 4.223165 16 H 4.874633 4.644257 3.463660 2.149434 2.705586 17 S 5.014714 4.357770 3.230548 2.890710 3.884014 18 O 4.564356 3.612541 2.602546 2.974105 4.142911 19 O 6.347832 5.692129 4.443050 3.925520 4.916690 6 7 8 9 10 6 C 0.000000 7 H 4.859966 0.000000 8 H 2.180679 4.773697 0.000000 9 H 3.432680 2.461442 2.495263 0.000000 10 C 4.214787 1.083980 4.590885 2.659811 0.000000 11 C 3.695696 3.949674 5.314649 4.641131 2.882925 12 H 2.134565 5.576003 4.306715 5.002192 4.633844 13 H 1.090170 5.922851 2.463462 4.304760 5.303626 14 H 4.603765 3.736519 6.016395 4.940873 2.708023 15 H 4.927533 1.810998 5.571030 3.718540 1.084029 16 H 4.051644 5.024463 5.934435 5.589761 3.963114 17 S 4.807888 3.789037 5.993886 4.960136 3.097855 18 O 4.786858 2.482499 5.469348 3.946744 2.073714 19 O 6.003183 4.843167 7.358111 6.295614 4.143028 11 12 13 14 15 11 C 0.000000 12 H 2.664282 0.000000 13 H 4.592960 2.491403 0.000000 14 H 1.085033 3.699504 5.555608 0.000000 15 H 2.685982 4.926584 6.010835 2.116856 0.000000 16 H 1.082645 2.453119 4.770382 1.792984 3.715266 17 S 2.347613 4.215566 5.704496 2.519638 2.984138 18 O 2.901675 4.790090 5.789629 2.877494 2.205708 19 O 2.941002 5.016035 6.854515 2.807069 3.690453 16 17 18 19 16 H 0.000000 17 S 2.810864 0.000000 18 O 3.731679 1.453128 0.000000 19 O 3.058439 1.427565 2.597469 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 -3.010766 0.276235 -0.591773 2 6 0 -2.127942 1.199347 -0.142183 3 6 0 -0.883776 0.813657 0.514385 4 6 0 -0.585818 -0.608887 0.644170 5 6 0 -1.569942 -1.554775 0.123155 6 6 0 -2.722562 -1.135711 -0.451040 7 1 0 -0.060519 2.801567 0.564168 8 1 0 -3.947191 0.560408 -1.066530 9 1 0 -2.322514 2.267422 -0.246244 10 6 0 0.046395 1.762165 0.852657 11 6 0 0.630867 -1.050047 1.099878 12 1 0 -1.344319 -2.614600 0.234310 13 1 0 -3.464050 -1.842927 -0.823211 14 1 0 1.247051 -0.478476 1.786114 15 1 0 0.869685 1.589448 1.536383 16 1 0 0.886906 -2.101864 1.115518 17 16 0 1.984297 -0.167125 -0.603049 18 8 0 1.461473 1.187657 -0.550120 19 8 0 3.254459 -0.652518 -0.168281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0135901 0.6907517 0.5916529 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 337.3313321070 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 0.000458 -0.000050 -0.000580 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372577801988E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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 0.000103156 -0.000098085 0.000077377 2 6 -0.000172028 0.000039359 -0.000065784 3 6 0.000019153 -0.000083302 -0.000009757 4 6 0.000079982 0.000186465 0.000008199 5 6 -0.000174664 -0.000048937 -0.000049613 6 6 0.000143466 0.000063952 0.000020762 7 1 0.000064803 -0.000011655 -0.000137116 8 1 0.000002183 -0.000001591 -0.000007250 9 1 0.000002422 0.000006425 -0.000014797 10 6 -0.000285931 0.000104510 0.000312159 11 6 -0.000068008 0.000076085 0.000024534 12 1 -0.000013189 -0.000000228 0.000024678 13 1 0.000000704 0.000001087 0.000004916 14 1 -0.000018963 0.000001528 -0.000021627 15 1 0.000162736 -0.000102982 -0.000034882 16 1 -0.000023967 0.000022879 -0.000001042 17 16 -0.000001199 -0.000878377 0.000249359 18 8 0.000483301 0.000883616 -0.000319786 19 8 -0.000303958 -0.000160747 -0.000060330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883616 RMS 0.000209790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954686 RMS 0.000116016 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03182 0.00235 0.00640 0.00879 0.01115 Eigenvalues --- 0.01243 0.01596 0.01885 0.02113 0.02156 Eigenvalues --- 0.02406 0.02470 0.02652 0.02811 0.02876 Eigenvalues --- 0.03102 0.03661 0.04565 0.04850 0.06268 Eigenvalues --- 0.08386 0.08802 0.09663 0.10202 0.10933 Eigenvalues --- 0.11130 0.11224 0.12447 0.15300 0.15871 Eigenvalues --- 0.16080 0.16824 0.18151 0.22756 0.24116 Eigenvalues --- 0.25028 0.25111 0.26419 0.26435 0.27697 Eigenvalues --- 0.28133 0.35405 0.42046 0.47544 0.52671 Eigenvalues --- 0.53472 0.59761 0.60974 0.71410 0.82982 Eigenvalues --- 0.98591 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D27 A24 1 0.72158 0.40725 0.22532 -0.18566 -0.18461 D18 D30 A29 A34 D45 1 0.16341 -0.15066 -0.14641 -0.12697 0.08740 RFO step: Lambda0=2.565926020D-06 Lambda=-5.77716260D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00389964 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55892 0.00015 0.00000 0.00011 0.00012 2.55903 R2 2.73616 -0.00003 0.00000 0.00027 0.00027 2.73643 R3 2.05541 0.00000 0.00000 -0.00002 -0.00002 2.05539 R4 2.75653 -0.00006 0.00000 0.00014 0.00014 2.75667 R5 2.06099 0.00001 0.00000 0.00001 0.00001 2.06100 R6 2.75748 -0.00009 0.00000 0.00063 0.00062 2.75811 R7 2.59059 -0.00004 0.00000 -0.00066 -0.00066 2.58992 R8 2.76098 -0.00003 0.00000 0.00030 0.00030 2.76128 R9 2.59286 0.00008 0.00000 -0.00081 -0.00081 2.59205 R10 2.55906 0.00014 0.00000 0.00011 0.00011 2.55917 R11 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06012 0.00000 0.00000 -0.00004 -0.00004 2.06008 R13 2.04843 -0.00003 0.00000 -0.00028 -0.00028 2.04815 R14 2.04852 -0.00009 0.00000 -0.00024 -0.00024 2.04827 R15 3.91875 -0.00015 0.00000 0.00600 0.00600 3.92475 R16 2.05042 0.00003 0.00000 -0.00024 -0.00024 2.05017 R17 2.04590 -0.00002 0.00000 -0.00009 -0.00009 2.04581 R18 4.43635 -0.00013 0.00000 0.00564 0.00564 4.44198 R19 2.74601 0.00095 0.00000 0.00059 0.00059 2.74661 R20 2.69771 0.00035 0.00000 0.00016 0.00016 2.69786 A1 2.09755 -0.00003 0.00000 0.00007 0.00007 2.09762 A2 2.12717 0.00002 0.00000 0.00000 0.00000 2.12717 A3 2.05847 0.00001 0.00000 -0.00006 -0.00006 2.05840 A4 2.12382 0.00001 0.00000 0.00011 0.00010 2.12393 A5 2.11720 0.00000 0.00000 0.00003 0.00004 2.11724 A6 2.04210 -0.00001 0.00000 -0.00014 -0.00014 2.04197 A7 2.06231 0.00002 0.00000 -0.00009 -0.00010 2.06222 A8 2.10233 0.00001 0.00000 0.00065 0.00065 2.10298 A9 2.11066 -0.00002 0.00000 -0.00063 -0.00063 2.11003 A10 2.05092 0.00003 0.00000 -0.00002 -0.00002 2.05090 A11 2.12240 0.00009 0.00000 0.00035 0.00035 2.12275 A12 2.10316 -0.00011 0.00000 -0.00031 -0.00031 2.10285 A13 2.12254 0.00000 0.00000 0.00003 0.00002 2.12256 A14 2.04204 0.00000 0.00000 -0.00001 -0.00001 2.04203 A15 2.11842 0.00000 0.00000 -0.00001 0.00000 2.11842 A16 2.10877 -0.00003 0.00000 -0.00001 -0.00001 2.10876 A17 2.05335 0.00001 0.00000 -0.00004 -0.00004 2.05330 A18 2.12107 0.00002 0.00000 0.00005 0.00005 2.12112 A19 2.13040 0.00004 0.00000 0.00123 0.00123 2.13163 A20 2.16604 -0.00014 0.00000 -0.00028 -0.00029 2.16576 A21 1.67540 -0.00002 0.00000 -0.00366 -0.00366 1.67174 A22 1.97746 0.00008 0.00000 -0.00098 -0.00098 1.97647 A23 1.72432 0.00007 0.00000 0.00451 0.00451 1.72884 A24 1.43464 0.00007 0.00000 -0.00036 -0.00036 1.43428 A25 2.14630 0.00001 0.00000 0.00136 0.00136 2.14766 A26 2.12572 0.00001 0.00000 0.00003 0.00002 2.12574 A27 1.72073 0.00004 0.00000 -0.00290 -0.00291 1.71782 A28 1.94802 -0.00001 0.00000 0.00061 0.00061 1.94862 A29 1.50401 0.00007 0.00000 -0.00004 -0.00003 1.50398 A30 1.81267 -0.00010 0.00000 -0.00198 -0.00198 1.81069 A31 1.68786 -0.00020 0.00000 -0.00320 -0.00320 1.68466 A32 1.73569 0.00003 0.00000 0.00015 0.00015 1.73584 A33 2.24725 0.00005 0.00000 0.00039 0.00039 2.24764 A34 2.12757 0.00002 0.00000 0.00215 0.00215 2.12972 D1 -0.02078 0.00001 0.00000 0.00135 0.00135 -0.01943 D2 3.13254 0.00002 0.00000 0.00132 0.00132 3.13386 D3 3.12305 0.00000 0.00000 0.00082 0.00082 3.12387 D4 -0.00681 0.00001 0.00000 0.00079 0.00079 -0.00602 D5 -0.00542 -0.00001 0.00000 0.00078 0.00078 -0.00464 D6 3.13679 0.00000 0.00000 0.00080 0.00080 3.13759 D7 3.13401 0.00001 0.00000 0.00130 0.00130 3.13531 D8 -0.00696 0.00001 0.00000 0.00131 0.00131 -0.00565 D9 0.03138 -0.00001 0.00000 -0.00333 -0.00333 0.02805 D10 3.03965 0.00002 0.00000 -0.00406 -0.00406 3.03559 D11 -3.12146 -0.00002 0.00000 -0.00331 -0.00331 -3.12477 D12 -0.11319 0.00002 0.00000 -0.00403 -0.00403 -0.11722 D13 -0.01643 0.00000 0.00000 0.00317 0.00317 -0.01327 D14 3.00149 0.00001 0.00000 0.00336 0.00336 3.00485 D15 -3.02403 -0.00004 0.00000 0.00379 0.00379 -3.02024 D16 -0.00611 -0.00003 0.00000 0.00399 0.00398 -0.00213 D17 -0.10507 0.00008 0.00000 0.00384 0.00383 -0.10124 D18 2.88061 -0.00006 0.00000 0.00341 0.00340 2.88401 D19 -1.92566 0.00000 0.00000 0.00051 0.00051 -1.92515 D20 2.89947 0.00012 0.00000 0.00314 0.00314 2.90260 D21 -0.39804 -0.00003 0.00000 0.00271 0.00271 -0.39533 D22 1.07888 0.00004 0.00000 -0.00019 -0.00019 1.07869 D23 -0.00852 0.00001 0.00000 -0.00119 -0.00119 -0.00971 D24 -3.13005 -0.00001 0.00000 -0.00173 -0.00173 -3.13178 D25 -3.02787 -0.00002 0.00000 -0.00144 -0.00144 -3.02930 D26 0.13378 -0.00003 0.00000 -0.00197 -0.00197 0.13181 D27 0.50137 -0.00003 0.00000 -0.00816 -0.00816 0.49321 D28 -3.04612 -0.00004 0.00000 -0.00186 -0.00186 -3.04798 D29 -1.08698 -0.00014 0.00000 -0.00645 -0.00644 -1.09343 D30 -2.76755 -0.00001 0.00000 -0.00793 -0.00794 -2.77549 D31 -0.03185 -0.00002 0.00000 -0.00164 -0.00164 -0.03349 D32 1.92728 -0.00012 0.00000 -0.00622 -0.00622 1.92106 D33 0.02008 -0.00001 0.00000 -0.00083 -0.00083 0.01926 D34 -3.12215 -0.00001 0.00000 -0.00084 -0.00084 -3.12299 D35 3.14074 0.00001 0.00000 -0.00027 -0.00027 3.14047 D36 -0.00149 0.00001 0.00000 -0.00029 -0.00029 -0.00178 D37 -0.98740 0.00003 0.00000 -0.00416 -0.00416 -0.99156 D38 3.13499 -0.00002 0.00000 -0.00553 -0.00553 3.12945 D39 1.17138 -0.00010 0.00000 -0.00412 -0.00411 1.16726 D40 0.88203 0.00001 0.00000 0.00076 0.00075 0.88278 D41 -3.11143 0.00001 0.00000 0.00017 0.00017 -3.11126 D42 -1.26106 0.00000 0.00000 -0.00056 -0.00057 -1.26163 D43 1.02867 0.00000 0.00000 -0.00115 -0.00115 1.02752 D44 3.07906 0.00000 0.00000 -0.00114 -0.00114 3.07792 D45 -0.91439 0.00000 0.00000 -0.00172 -0.00172 -0.91611 D46 0.06025 -0.00007 0.00000 0.00234 0.00234 0.06259 D47 -1.82191 0.00005 0.00000 0.00482 0.00482 -1.81710 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.013006 0.001800 NO RMS Displacement 0.003906 0.001200 NO Predicted change in Energy=-1.606423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.280424 0.344449 0.201518 2 6 0 2.295869 1.176751 -0.212892 3 6 0 1.003711 0.671028 -0.662974 4 6 0 0.776724 -0.770216 -0.624106 5 6 0 1.871976 -1.613382 -0.150173 6 6 0 3.060274 -1.086497 0.229753 7 1 0 0.062989 2.603212 -0.785120 8 1 0 4.250546 0.717205 0.522350 9 1 0 2.439320 2.257688 -0.234724 10 6 0 -0.016900 1.536441 -0.959224 11 6 0 -0.457982 -1.310960 -0.878137 12 1 0 1.696938 -2.688350 -0.133472 13 1 0 3.882294 -1.718190 0.566906 14 1 0 -1.190530 -0.836488 -1.522548 15 1 0 -0.909369 1.258215 -1.507793 16 1 0 -0.650491 -2.370497 -0.767056 17 16 0 -1.634056 -0.339150 0.910085 18 8 0 -1.202060 1.027434 0.668590 19 8 0 -2.918351 -0.922899 0.690990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354183 0.000000 3 C 2.457117 1.458767 0.000000 4 C 2.862280 2.503514 1.459527 0.000000 5 C 2.437316 2.822846 2.497074 1.461205 0.000000 6 C 1.448057 2.429515 2.848738 2.458396 1.354253 7 H 4.053067 2.710717 2.152490 3.451863 4.631982 8 H 1.087666 2.138346 3.456742 3.948952 3.397281 9 H 2.135005 1.090632 2.182169 3.476211 3.913337 10 C 3.693306 2.456683 1.370529 2.462277 3.760825 11 C 4.228677 3.770272 2.472067 1.371653 2.459694 12 H 3.437661 3.912037 3.470786 2.183290 1.089254 13 H 2.179503 3.391977 3.937919 3.458574 2.136952 14 H 4.935225 4.233593 2.797529 2.163718 3.444695 15 H 4.616392 3.457883 2.172184 2.781788 4.221976 16 H 4.874541 4.644470 3.463826 2.149017 2.704923 17 S 5.012134 4.359283 3.233078 2.889883 3.878154 18 O 4.558211 3.610376 2.601060 2.969545 4.134487 19 O 6.345909 5.693297 4.444817 3.925095 4.912388 6 7 8 9 10 6 C 0.000000 7 H 4.860827 0.000000 8 H 2.180758 4.775158 0.000000 9 H 3.432914 2.463589 2.495353 0.000000 10 C 4.214555 1.083834 4.591002 2.660473 0.000000 11 C 3.695393 3.949785 5.314607 4.641506 2.882502 12 H 2.134608 5.576295 4.306835 5.002467 4.633354 13 H 1.090149 5.923645 2.463482 4.304925 5.303339 14 H 4.604606 3.734521 6.016717 4.940468 2.706572 15 H 4.926947 1.810181 5.571256 3.719324 1.083900 16 H 4.051180 5.024655 5.934360 5.590206 3.962642 17 S 4.801887 3.796206 5.991224 4.964529 3.102797 18 O 4.777947 2.489317 5.463382 3.948310 2.076889 19 O 5.998622 4.847757 7.356050 6.299026 4.146080 11 12 13 14 15 11 C 0.000000 12 H 2.663721 0.000000 13 H 4.592600 2.491490 0.000000 14 H 1.084904 3.700864 5.556686 0.000000 15 H 2.683445 4.925136 6.010274 2.113539 0.000000 16 H 1.082598 2.452117 4.769811 1.793208 3.712581 17 S 2.350596 4.207526 5.696459 2.522254 2.987119 18 O 2.900708 4.780643 5.779225 2.876704 2.208069 19 O 2.943836 5.009735 6.848113 2.809375 3.691600 16 17 18 19 16 H 0.000000 17 S 2.811862 0.000000 18 O 3.729778 1.453442 0.000000 19 O 3.060168 1.427648 2.598068 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 -3.009419 0.270810 -0.593830 2 6 0 -2.130563 1.197055 -0.142729 3 6 0 -0.885505 0.815847 0.514929 4 6 0 -0.584174 -0.606027 0.647938 5 6 0 -1.564242 -1.555393 0.125166 6 6 0 -2.716769 -1.140278 -0.452210 7 1 0 -0.066085 2.805681 0.563133 8 1 0 -3.946087 0.551693 -1.070040 9 1 0 -2.329076 2.264454 -0.246323 10 6 0 0.042976 1.766395 0.850683 11 6 0 0.631576 -1.043589 1.108292 12 1 0 -1.335429 -2.614431 0.237228 13 1 0 -3.454840 -1.849982 -0.826369 14 1 0 1.248375 -0.467498 1.789976 15 1 0 0.868065 1.595539 1.532501 16 1 0 0.889357 -2.094866 1.127878 17 16 0 1.983380 -0.168889 -0.604259 18 8 0 1.456083 1.184662 -0.555796 19 8 0 3.254962 -0.649322 -0.167863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104561 0.6911536 0.5923470 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 337.3364392881 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 0.001350 -0.000002 -0.000638 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372655361735E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028626 0.000000863 -0.000024486 2 6 0.000003356 -0.000031087 -0.000015747 3 6 -0.000081062 -0.000002280 0.000021680 4 6 0.000094484 0.000086339 -0.000062217 5 6 0.000036796 0.000023647 -0.000020135 6 6 -0.000038666 0.000016192 -0.000012752 7 1 0.000095560 -0.000015128 0.000011145 8 1 -0.000000163 -0.000001399 -0.000005522 9 1 -0.000008439 0.000000869 0.000021107 10 6 0.000042864 0.000090470 -0.000040642 11 6 -0.000022557 -0.000094407 0.000141920 12 1 -0.000004250 0.000003436 0.000010172 13 1 0.000002195 0.000000160 -0.000004650 14 1 0.000022825 0.000003923 -0.000067075 15 1 0.000047779 -0.000135508 0.000026287 16 1 -0.000048468 -0.000008229 -0.000056792 17 16 0.000060172 -0.000192440 0.000040523 18 8 -0.000050366 0.000321088 0.000049770 19 8 -0.000123435 -0.000066509 -0.000012586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321088 RMS 0.000071064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286376 RMS 0.000047545 Search for a saddle point. Step number 15 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03306 0.00201 0.00805 0.00913 0.01124 Eigenvalues --- 0.01441 0.01657 0.01848 0.02111 0.02157 Eigenvalues --- 0.02430 0.02478 0.02678 0.02825 0.03005 Eigenvalues --- 0.03116 0.03801 0.04562 0.04857 0.06288 Eigenvalues --- 0.08361 0.08823 0.09692 0.10204 0.10933 Eigenvalues --- 0.11130 0.11224 0.12432 0.15300 0.15871 Eigenvalues --- 0.16055 0.16825 0.18137 0.22759 0.24115 Eigenvalues --- 0.25027 0.25109 0.26419 0.26436 0.27697 Eigenvalues --- 0.28133 0.35424 0.42037 0.47535 0.52671 Eigenvalues --- 0.53460 0.59735 0.60976 0.71407 0.82610 Eigenvalues --- 0.98553 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D27 A24 1 0.71856 0.43539 0.22768 -0.19299 -0.17936 D18 D30 A29 A34 R7 1 0.16923 -0.15582 -0.13812 -0.12813 -0.08574 RFO step: Lambda0=2.153198309D-07 Lambda=-1.78495848D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157836 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 -0.00005 0.00000 -0.00002 -0.00002 2.55902 R2 2.73643 -0.00003 0.00000 -0.00015 -0.00015 2.73628 R3 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R4 2.75667 -0.00004 0.00000 -0.00010 -0.00010 2.75657 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75811 -0.00004 0.00000 -0.00029 -0.00029 2.75782 R7 2.58992 -0.00010 0.00000 0.00014 0.00014 2.59007 R8 2.76128 -0.00002 0.00000 -0.00016 -0.00016 2.76112 R9 2.59205 0.00008 0.00000 0.00043 0.00043 2.59248 R10 2.55917 -0.00004 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06008 0.00000 0.00000 0.00003 0.00003 2.06011 R13 2.04815 -0.00001 0.00000 0.00002 0.00002 2.04817 R14 2.04827 -0.00002 0.00000 0.00005 0.00005 2.04832 R15 3.92475 0.00009 0.00000 -0.00023 -0.00023 3.92453 R16 2.05017 0.00003 0.00000 0.00033 0.00033 2.05050 R17 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R18 4.44198 0.00004 0.00000 -0.00218 -0.00218 4.43980 R19 2.74661 0.00029 0.00000 0.00044 0.00044 2.74705 R20 2.69786 0.00014 0.00000 0.00021 0.00021 2.69807 A1 2.09762 0.00000 0.00000 -0.00006 -0.00006 2.09756 A2 2.12717 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05840 0.00000 0.00000 0.00005 0.00005 2.05845 A4 2.12393 0.00000 0.00000 -0.00003 -0.00003 2.12390 A5 2.11724 0.00000 0.00000 -0.00002 -0.00002 2.11722 A6 2.04197 0.00000 0.00000 0.00005 0.00005 2.04201 A7 2.06222 0.00001 0.00000 0.00007 0.00007 2.06228 A8 2.10298 -0.00003 0.00000 -0.00020 -0.00020 2.10278 A9 2.11003 0.00003 0.00000 0.00017 0.00017 2.11020 A10 2.05090 -0.00001 0.00000 0.00000 0.00000 2.05091 A11 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.10285 0.00001 0.00000 -0.00001 0.00000 2.10284 A13 2.12256 0.00000 0.00000 -0.00002 -0.00002 2.12254 A14 2.04203 0.00000 0.00000 0.00003 0.00003 2.04206 A15 2.11842 0.00000 0.00000 0.00000 0.00000 2.11842 A16 2.10876 0.00000 0.00000 0.00002 0.00002 2.10878 A17 2.05330 0.00000 0.00000 0.00002 0.00002 2.05332 A18 2.12112 0.00000 0.00000 -0.00003 -0.00003 2.12109 A19 2.13163 -0.00003 0.00000 -0.00067 -0.00067 2.13096 A20 2.16576 -0.00010 0.00000 -0.00076 -0.00076 2.16500 A21 1.67174 0.00009 0.00000 0.00153 0.00153 1.67327 A22 1.97647 0.00012 0.00000 0.00142 0.00142 1.97789 A23 1.72884 -0.00002 0.00000 -0.00082 -0.00082 1.72802 A24 1.43428 -0.00005 0.00000 -0.00073 -0.00073 1.43355 A25 2.14766 -0.00005 0.00000 -0.00054 -0.00055 2.14711 A26 2.12574 0.00005 0.00000 0.00056 0.00056 2.12630 A27 1.71782 0.00005 0.00000 0.00130 0.00130 1.71912 A28 1.94862 -0.00002 0.00000 -0.00116 -0.00116 1.94746 A29 1.50398 0.00000 0.00000 0.00084 0.00084 1.50482 A30 1.81069 0.00000 0.00000 0.00072 0.00072 1.81141 A31 1.68466 0.00003 0.00000 0.00158 0.00158 1.68624 A32 1.73584 -0.00002 0.00000 -0.00045 -0.00044 1.73539 A33 2.24764 0.00000 0.00000 -0.00106 -0.00106 2.24658 A34 2.12972 -0.00012 0.00000 -0.00166 -0.00166 2.12806 D1 -0.01943 -0.00001 0.00000 -0.00065 -0.00065 -0.02008 D2 3.13386 -0.00001 0.00000 -0.00061 -0.00061 3.13325 D3 3.12387 0.00000 0.00000 -0.00049 -0.00049 3.12338 D4 -0.00602 -0.00001 0.00000 -0.00045 -0.00045 -0.00647 D5 -0.00464 0.00000 0.00000 0.00016 0.00016 -0.00448 D6 3.13759 0.00000 0.00000 0.00024 0.00024 3.13783 D7 3.13531 0.00000 0.00000 0.00000 0.00000 3.13531 D8 -0.00565 0.00000 0.00000 0.00009 0.00009 -0.00556 D9 0.02805 0.00000 0.00000 0.00049 0.00049 0.02854 D10 3.03559 0.00002 0.00000 0.00080 0.00080 3.03639 D11 -3.12477 0.00000 0.00000 0.00046 0.00046 -3.12431 D12 -0.11722 0.00003 0.00000 0.00077 0.00077 -0.11646 D13 -0.01327 0.00001 0.00000 0.00013 0.00013 -0.01313 D14 3.00485 0.00001 0.00000 -0.00002 -0.00002 3.00483 D15 -3.02024 -0.00001 0.00000 -0.00015 -0.00015 -3.02039 D16 -0.00213 0.00000 0.00000 -0.00030 -0.00030 -0.00243 D17 -0.10124 0.00003 0.00000 -0.00089 -0.00089 -0.10212 D18 2.88401 -0.00001 0.00000 -0.00087 -0.00087 2.88314 D19 -1.92515 -0.00001 0.00000 -0.00075 -0.00075 -1.92590 D20 2.90260 0.00005 0.00000 -0.00058 -0.00058 2.90203 D21 -0.39533 0.00001 0.00000 -0.00056 -0.00056 -0.39589 D22 1.07869 0.00001 0.00000 -0.00044 -0.00044 1.07825 D23 -0.00971 -0.00001 0.00000 -0.00062 -0.00062 -0.01033 D24 -3.13178 0.00000 0.00000 -0.00062 -0.00062 -3.13240 D25 -3.02930 -0.00002 0.00000 -0.00046 -0.00046 -3.02977 D26 0.13181 -0.00001 0.00000 -0.00047 -0.00047 0.13134 D27 0.49321 0.00005 0.00000 0.00348 0.00347 0.49668 D28 -3.04798 -0.00003 0.00000 -0.00037 -0.00037 -3.04835 D29 -1.09343 0.00002 0.00000 0.00170 0.00170 -1.09172 D30 -2.77549 0.00005 0.00000 0.00332 0.00332 -2.77217 D31 -0.03349 -0.00002 0.00000 -0.00053 -0.00053 -0.03402 D32 1.92106 0.00003 0.00000 0.00155 0.00155 1.92261 D33 0.01926 0.00000 0.00000 0.00049 0.00049 0.01975 D34 -3.12299 0.00001 0.00000 0.00040 0.00040 -3.12259 D35 3.14047 0.00000 0.00000 0.00050 0.00050 3.14097 D36 -0.00178 0.00000 0.00000 0.00041 0.00041 -0.00137 D37 -0.99156 0.00004 0.00000 0.00042 0.00042 -0.99114 D38 3.12945 0.00005 0.00000 0.00090 0.00091 3.13036 D39 1.16726 -0.00007 0.00000 -0.00052 -0.00052 1.16674 D40 0.88278 -0.00004 0.00000 -0.00125 -0.00125 0.88152 D41 -3.11126 -0.00003 0.00000 -0.00200 -0.00200 -3.11325 D42 -1.26163 0.00001 0.00000 -0.00084 -0.00084 -1.26247 D43 1.02752 0.00002 0.00000 -0.00158 -0.00158 1.02594 D44 3.07792 0.00003 0.00000 0.00014 0.00014 3.07807 D45 -0.91611 0.00004 0.00000 -0.00060 -0.00060 -0.91671 D46 0.06259 -0.00003 0.00000 0.00042 0.00042 0.06301 D47 -1.81710 -0.00002 0.00000 0.00002 0.00002 -1.81708 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007969 0.001800 NO RMS Displacement 0.001578 0.001200 NO Predicted change in Energy=-7.846218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.281167 0.344502 0.200389 2 6 0 2.296018 1.176685 -0.212815 3 6 0 1.003703 0.670750 -0.662033 4 6 0 0.776942 -0.770373 -0.623077 5 6 0 1.872484 -1.613367 -0.149762 6 6 0 3.061148 -1.086380 0.228880 7 1 0 0.063423 2.602870 -0.783034 8 1 0 4.251595 0.717372 0.520165 9 1 0 2.439147 2.257678 -0.234293 10 6 0 -0.017044 1.536256 -0.957894 11 6 0 -0.458082 -1.311326 -0.876342 12 1 0 1.697399 -2.688318 -0.132415 13 1 0 3.883543 -1.718032 0.565238 14 1 0 -1.189668 -0.837928 -1.522925 15 1 0 -0.909234 1.257422 -1.506658 16 1 0 -0.650887 -2.370853 -0.765673 17 16 0 -1.635919 -0.338490 0.908643 18 8 0 -1.204154 1.028709 0.668802 19 8 0 -2.920251 -0.921379 0.686773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354173 0.000000 3 C 2.457041 1.458714 0.000000 4 C 2.862199 2.503386 1.459375 0.000000 5 C 2.437262 2.822720 2.496877 1.461122 0.000000 6 C 1.447979 2.429400 2.848563 2.458310 1.354256 7 H 4.052311 2.709914 2.152174 3.451588 4.631457 8 H 1.087667 2.138343 3.456671 3.948874 3.397252 9 H 2.134991 1.090638 2.182155 3.476086 3.913214 10 C 3.693250 2.456560 1.370605 2.462327 3.760787 11 C 4.228841 3.770349 2.472118 1.371881 2.459814 12 H 3.437597 3.911912 3.470598 2.183232 1.089254 13 H 2.179453 3.391900 3.937760 3.458485 2.136946 14 H 4.935212 4.233800 2.797878 2.163757 3.444366 15 H 4.615939 3.457483 2.171843 2.781341 4.221439 16 H 4.875190 4.644882 3.464067 2.149550 2.705648 17 S 5.014562 4.360453 3.233139 2.890429 3.880002 18 O 4.561321 3.612526 2.602669 2.971597 4.137187 19 O 6.347961 5.693908 4.444273 3.925270 4.914158 6 7 8 9 10 6 C 0.000000 7 H 4.860133 0.000000 8 H 2.180719 4.774329 0.000000 9 H 3.432803 2.462588 2.495339 0.000000 10 C 4.214489 1.083843 4.590916 2.660249 0.000000 11 C 3.695551 3.949886 5.314782 4.641546 2.882688 12 H 2.134608 5.575827 4.306798 5.002344 4.633331 13 H 1.090162 5.922951 2.463470 4.304857 5.303291 14 H 4.604344 3.735875 6.016687 4.940814 2.707592 15 H 4.926402 1.811056 5.570801 3.719016 1.083925 16 H 4.051939 5.024784 5.935052 5.590525 3.962853 17 S 4.804566 3.794882 5.994045 4.965134 3.101513 18 O 4.781207 2.488486 5.466646 3.949632 2.076770 19 O 6.001169 4.845923 7.358576 6.299041 4.144093 11 12 13 14 15 11 C 0.000000 12 H 2.663763 0.000000 13 H 4.592741 2.491465 0.000000 14 H 1.085078 3.700354 5.556300 0.000000 15 H 2.683151 4.924626 6.009724 2.114095 0.000000 16 H 1.082598 2.452804 4.770593 1.792644 3.712166 17 S 2.349442 4.209097 5.699606 2.522122 2.984742 18 O 2.901699 4.783017 5.782730 2.878926 2.207241 19 O 2.942391 5.011570 6.851353 2.807961 3.688156 16 17 18 19 16 H 0.000000 17 S 2.811426 0.000000 18 O 3.731065 1.453677 0.000000 19 O 3.059507 1.427759 2.597721 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 -3.010830 0.272494 -0.591907 2 6 0 -2.130639 1.197733 -0.141370 3 6 0 -0.885247 0.815073 0.514691 4 6 0 -0.584740 -0.606962 0.646167 5 6 0 -1.565802 -1.555192 0.123429 6 6 0 -2.718877 -1.138824 -0.451954 7 1 0 -0.065181 2.804290 0.563248 8 1 0 -3.947982 0.554433 -1.066540 9 1 0 -2.328335 2.265359 -0.244233 10 6 0 0.043969 1.764952 0.850614 11 6 0 0.631396 -1.045760 1.105000 12 1 0 -1.337307 -2.614475 0.233808 13 1 0 -3.457881 -1.847758 -0.825771 14 1 0 1.247512 -0.471504 1.789124 15 1 0 0.868946 1.592491 1.532203 16 1 0 0.888940 -2.097107 1.123979 17 16 0 1.984272 -0.168693 -0.603906 18 8 0 1.458030 1.185531 -0.555685 19 8 0 3.255416 -0.648997 -0.165733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121796 0.6907952 0.5919430 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 337.3223735536 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 -0.000443 0.000005 0.000154 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372736890631E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000008226 -0.000004357 -0.000005149 2 6 -0.000011208 -0.000000788 -0.000016122 3 6 -0.000048397 -0.000025891 0.000046603 4 6 -0.000024266 0.000021487 -0.000017207 5 6 -0.000007348 -0.000001856 -0.000012331 6 6 0.000006864 -0.000000768 -0.000001020 7 1 0.000021460 -0.000005061 -0.000040089 8 1 0.000000303 0.000000313 0.000000001 9 1 -0.000004103 0.000000922 0.000011333 10 6 -0.000028444 0.000035316 0.000044576 11 6 -0.000028666 0.000022712 0.000000189 12 1 -0.000001824 -0.000000342 0.000002800 13 1 0.000000360 -0.000000366 -0.000001909 14 1 0.000037452 0.000030114 0.000016519 15 1 0.000041135 -0.000038698 0.000001362 16 1 0.000005069 0.000002144 0.000021185 17 16 0.000058951 -0.000212084 0.000032283 18 8 0.000092807 0.000251557 -0.000074245 19 8 -0.000118371 -0.000074356 -0.000008780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251557 RMS 0.000054241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257579 RMS 0.000033316 Search for a saddle point. Step number 16 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03372 0.00387 0.00803 0.00844 0.01123 Eigenvalues --- 0.01473 0.01675 0.01810 0.02102 0.02170 Eigenvalues --- 0.02460 0.02495 0.02683 0.02838 0.03091 Eigenvalues --- 0.03397 0.04436 0.04596 0.04881 0.06305 Eigenvalues --- 0.08308 0.08653 0.09658 0.10205 0.10933 Eigenvalues --- 0.11130 0.11224 0.12360 0.15300 0.15870 Eigenvalues --- 0.16025 0.16827 0.18140 0.22763 0.24115 Eigenvalues --- 0.25026 0.25109 0.26419 0.26436 0.27698 Eigenvalues --- 0.28133 0.35445 0.42048 0.47544 0.52672 Eigenvalues --- 0.53448 0.59723 0.61008 0.71383 0.82160 Eigenvalues --- 0.98495 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D27 D30 1 -0.69095 -0.45721 -0.22636 0.22108 0.17890 D18 A24 A29 A34 D45 1 -0.17333 0.16436 0.13389 0.10126 -0.08962 RFO step: Lambda0=7.932787721D-08 Lambda=-3.68331548D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050936 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00001 0.00000 -0.00004 -0.00004 2.55898 R2 2.73628 0.00000 0.00000 0.00005 0.00005 2.73633 R3 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R4 2.75657 -0.00001 0.00000 0.00004 0.00004 2.75661 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75782 -0.00003 0.00000 0.00006 0.00006 2.75787 R7 2.59007 -0.00003 0.00000 -0.00010 -0.00010 2.58997 R8 2.76112 0.00000 0.00000 0.00001 0.00001 2.76113 R9 2.59248 -0.00003 0.00000 -0.00007 -0.00007 2.59241 R10 2.55917 0.00000 0.00000 -0.00003 -0.00003 2.55914 R11 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04817 -0.00001 0.00000 -0.00005 -0.00005 2.04811 R14 2.04832 -0.00002 0.00000 -0.00003 -0.00003 2.04829 R15 3.92453 -0.00003 0.00000 0.00123 0.00123 3.92575 R16 2.05050 -0.00002 0.00000 -0.00003 -0.00003 2.05046 R17 2.04581 0.00000 0.00000 0.00003 0.00003 2.04585 R18 4.43980 -0.00005 0.00000 -0.00060 -0.00060 4.43921 R19 2.74705 0.00026 0.00000 0.00009 0.00009 2.74714 R20 2.69807 0.00014 0.00000 0.00006 0.00006 2.69813 A1 2.09756 0.00000 0.00000 0.00002 0.00002 2.09758 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05845 0.00000 0.00000 -0.00002 -0.00002 2.05843 A4 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A5 2.11722 0.00000 0.00000 0.00001 0.00001 2.11723 A6 2.04201 0.00000 0.00000 -0.00001 -0.00001 2.04200 A7 2.06228 0.00000 0.00000 -0.00005 -0.00005 2.06224 A8 2.10278 0.00000 0.00000 0.00006 0.00006 2.10284 A9 2.11020 0.00000 0.00000 0.00008 0.00008 2.11027 A10 2.05091 0.00001 0.00000 0.00004 0.00004 2.05094 A11 2.12273 0.00002 0.00000 -0.00007 -0.00007 2.12266 A12 2.10284 -0.00002 0.00000 0.00005 0.00005 2.10289 A13 2.12254 0.00000 0.00000 -0.00002 -0.00002 2.12252 A14 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A15 2.11842 0.00000 0.00000 0.00002 0.00002 2.11844 A16 2.10878 -0.00001 0.00000 0.00000 0.00000 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00001 0.00001 2.12110 A19 2.13096 0.00002 0.00000 0.00015 0.00015 2.13111 A20 2.16500 -0.00005 0.00000 -0.00005 -0.00005 2.16494 A21 1.67327 0.00000 0.00000 -0.00011 -0.00011 1.67316 A22 1.97789 0.00003 0.00000 -0.00011 -0.00011 1.97778 A23 1.72802 0.00002 0.00000 0.00059 0.00059 1.72861 A24 1.43355 0.00001 0.00000 -0.00046 -0.00046 1.43310 A25 2.14711 -0.00002 0.00000 -0.00020 -0.00020 2.14692 A26 2.12630 -0.00001 0.00000 -0.00003 -0.00003 2.12627 A27 1.71912 0.00003 0.00000 0.00003 0.00003 1.71915 A28 1.94746 0.00002 0.00000 0.00034 0.00034 1.94780 A29 1.50482 0.00000 0.00000 -0.00005 -0.00005 1.50476 A30 1.81141 -0.00003 0.00000 -0.00029 -0.00029 1.81112 A31 1.68624 -0.00004 0.00000 0.00009 0.00009 1.68633 A32 1.73539 0.00001 0.00000 -0.00002 -0.00002 1.73537 A33 2.24658 0.00002 0.00000 0.00000 0.00000 2.24658 A34 2.12806 -0.00002 0.00000 -0.00014 -0.00014 2.12792 D1 -0.02008 0.00000 0.00000 -0.00039 -0.00039 -0.02047 D2 3.13325 0.00000 0.00000 -0.00043 -0.00043 3.13282 D3 3.12338 0.00000 0.00000 -0.00033 -0.00033 3.12305 D4 -0.00647 0.00000 0.00000 -0.00037 -0.00037 -0.00684 D5 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D6 3.13783 0.00000 0.00000 0.00013 0.00013 3.13795 D7 3.13531 0.00000 0.00000 -0.00005 -0.00005 3.13527 D8 -0.00556 0.00000 0.00000 0.00007 0.00007 -0.00550 D9 0.02854 0.00000 0.00000 0.00035 0.00035 0.02889 D10 3.03639 0.00003 0.00000 0.00112 0.00112 3.03751 D11 -3.12431 0.00000 0.00000 0.00039 0.00039 -3.12392 D12 -0.11646 0.00002 0.00000 0.00116 0.00116 -0.11530 D13 -0.01313 0.00000 0.00000 0.00005 0.00005 -0.01308 D14 3.00483 0.00000 0.00000 0.00023 0.00023 3.00506 D15 -3.02039 -0.00003 0.00000 -0.00072 -0.00072 -3.02111 D16 -0.00243 -0.00002 0.00000 -0.00054 -0.00054 -0.00297 D17 -0.10212 0.00002 0.00000 -0.00002 -0.00002 -0.10214 D18 2.88314 -0.00002 0.00000 -0.00008 -0.00008 2.88306 D19 -1.92590 -0.00001 0.00000 -0.00070 -0.00070 -1.92661 D20 2.90203 0.00004 0.00000 0.00076 0.00076 2.90279 D21 -0.39589 0.00001 0.00000 0.00070 0.00070 -0.39520 D22 1.07825 0.00002 0.00000 0.00007 0.00007 1.07832 D23 -0.01033 0.00000 0.00000 -0.00042 -0.00042 -0.01075 D24 -3.13240 0.00000 0.00000 -0.00046 -0.00046 -3.13287 D25 -3.02977 -0.00001 0.00000 -0.00059 -0.00059 -3.03036 D26 0.13134 -0.00001 0.00000 -0.00063 -0.00063 0.13071 D27 0.49668 -0.00001 0.00000 -0.00022 -0.00022 0.49646 D28 -3.04835 0.00000 0.00000 0.00021 0.00021 -3.04814 D29 -1.09172 -0.00002 0.00000 -0.00014 -0.00014 -1.09186 D30 -2.77217 0.00000 0.00000 -0.00004 -0.00004 -2.77221 D31 -0.03402 0.00000 0.00000 0.00039 0.00039 -0.03362 D32 1.92261 -0.00002 0.00000 0.00004 0.00004 1.92265 D33 0.01975 0.00000 0.00000 0.00040 0.00040 0.02014 D34 -3.12259 0.00000 0.00000 0.00028 0.00028 -3.12231 D35 3.14097 0.00000 0.00000 0.00044 0.00044 3.14141 D36 -0.00137 0.00000 0.00000 0.00033 0.00033 -0.00104 D37 -0.99114 0.00002 0.00000 0.00106 0.00106 -0.99009 D38 3.13036 0.00000 0.00000 0.00079 0.00079 3.13115 D39 1.16674 -0.00003 0.00000 0.00100 0.00100 1.16774 D40 0.88152 0.00000 0.00000 0.00088 0.00088 0.88241 D41 -3.11325 0.00001 0.00000 0.00090 0.00090 -3.11235 D42 -1.26247 0.00002 0.00000 0.00109 0.00109 -1.26138 D43 1.02594 0.00003 0.00000 0.00111 0.00111 1.02705 D44 3.07807 0.00000 0.00000 0.00076 0.00076 3.07882 D45 -0.91671 0.00000 0.00000 0.00078 0.00078 -0.91593 D46 0.06301 -0.00002 0.00000 -0.00115 -0.00115 0.06187 D47 -1.81708 0.00000 0.00000 -0.00119 -0.00119 -1.81827 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002216 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-1.445011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.281296 0.344421 0.200227 2 6 0 2.296036 1.176715 -0.212425 3 6 0 1.003640 0.670891 -0.661606 4 6 0 0.776863 -0.770263 -0.622767 5 6 0 1.872385 -1.613357 -0.149564 6 6 0 3.061222 -1.086482 0.228633 7 1 0 0.063712 2.603116 -0.783960 8 1 0 4.251873 0.717190 0.519684 9 1 0 2.439082 2.257729 -0.233444 10 6 0 -0.016808 1.536426 -0.958158 11 6 0 -0.458126 -1.311095 -0.876250 12 1 0 1.697097 -2.688273 -0.131898 13 1 0 3.883701 -1.718196 0.564665 14 1 0 -1.189510 -0.837346 -1.522774 15 1 0 -0.908893 1.257446 -1.506988 16 1 0 -0.651044 -2.370610 -0.765496 17 16 0 -1.635984 -0.338734 0.908564 18 8 0 -1.205211 1.028770 0.668390 19 8 0 -2.920006 -0.922552 0.687139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354154 0.000000 3 C 2.457042 1.458734 0.000000 4 C 2.862171 2.503395 1.459404 0.000000 5 C 2.437269 2.822753 2.496937 1.461129 0.000000 6 C 1.448006 2.429424 2.848601 2.458287 1.354239 7 H 4.052552 2.710082 2.152193 3.451703 4.631675 8 H 1.087671 2.138328 3.456675 3.948849 3.397250 9 H 2.134981 1.090640 2.182171 3.476101 3.913245 10 C 3.693268 2.456574 1.370551 2.462360 3.760853 11 C 4.228808 3.770314 2.472065 1.371843 2.459821 12 H 3.437619 3.911948 3.470656 2.183242 1.089257 13 H 2.179471 3.391911 3.937794 3.458470 2.136938 14 H 4.934918 4.233495 2.797552 2.163593 3.444286 15 H 4.615829 3.457452 2.171751 2.781226 4.221329 16 H 4.875173 4.644855 3.464030 2.149512 2.705642 17 S 5.014787 4.360502 3.233015 2.890159 3.879814 18 O 4.562484 3.613371 2.603073 2.971905 4.137812 19 O 6.348107 5.694140 4.444454 3.925033 4.913685 6 7 8 9 10 6 C 0.000000 7 H 4.860406 0.000000 8 H 2.180732 4.774610 0.000000 9 H 3.432829 2.462670 2.495331 0.000000 10 C 4.214545 1.083816 4.590948 2.660241 0.000000 11 C 3.695542 3.949922 5.314760 4.641500 2.882681 12 H 2.134609 5.576014 4.306810 5.002378 4.633385 13 H 1.090161 5.923247 2.463469 4.304867 5.303351 14 H 4.604153 3.735397 6.016383 4.940500 2.707178 15 H 4.926275 1.810955 5.570707 3.719061 1.083909 16 H 4.051938 5.024856 5.935048 5.590481 3.962866 17 S 4.804704 3.795799 5.994419 4.965074 3.102033 18 O 4.782272 2.489589 5.467994 3.950255 2.077420 19 O 6.001016 4.847375 7.358848 6.299324 4.145134 11 12 13 14 15 11 C 0.000000 12 H 2.663769 0.000000 13 H 4.592758 2.491482 0.000000 14 H 1.085059 3.700401 5.556147 0.000000 15 H 2.682988 4.924505 6.009588 2.113562 0.000000 16 H 1.082615 2.452778 4.770627 1.792852 3.712019 17 S 2.349127 4.208601 5.699833 2.521777 2.985187 18 O 2.901555 4.783331 5.783909 2.878165 2.207343 19 O 2.942109 5.010612 6.851166 2.808129 3.689330 16 17 18 19 16 H 0.000000 17 S 2.810890 0.000000 18 O 3.730807 1.453725 0.000000 19 O 3.058629 1.427791 2.597794 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 -3.011079 0.272039 -0.591815 2 6 0 -2.130819 1.197546 -0.142024 3 6 0 -0.885305 0.815288 0.514086 4 6 0 -0.584631 -0.606701 0.646001 5 6 0 -1.565573 -1.555249 0.123595 6 6 0 -2.718919 -1.139224 -0.451454 7 1 0 -0.066000 2.804819 0.563483 8 1 0 -3.948448 0.553682 -1.066206 9 1 0 -2.328497 2.265111 -0.245571 10 6 0 0.043413 1.765425 0.850441 11 6 0 0.631486 -1.045118 1.105134 12 1 0 -1.336713 -2.614462 0.233918 13 1 0 -3.457963 -1.848365 -0.824797 14 1 0 1.247325 -0.470307 1.789011 15 1 0 0.868302 1.593065 1.532137 16 1 0 0.889274 -2.096420 1.124276 17 16 0 1.984285 -0.168730 -0.603748 18 8 0 1.458809 1.185838 -0.555406 19 8 0 3.255281 -0.649773 -0.165852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120791 0.6907740 0.5918831 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 337.3173706213 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 0.000114 0.000012 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757821805E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 0.000015788 -0.000014714 -0.000002424 2 6 -0.000021448 0.000006782 -0.000005719 3 6 -0.000025252 -0.000015887 0.000012638 4 6 -0.000003810 0.000026840 -0.000004815 5 6 -0.000016591 -0.000001701 -0.000008447 6 6 0.000013952 0.000009241 0.000003850 7 1 0.000021526 -0.000001587 -0.000016574 8 1 -0.000001556 -0.000000283 0.000004201 9 1 -0.000002020 0.000000507 0.000003052 10 6 -0.000011954 0.000028244 0.000014442 11 6 -0.000015408 0.000000087 0.000007364 12 1 0.000001604 -0.000000074 -0.000005703 13 1 0.000000436 0.000000180 0.000000374 14 1 0.000016421 0.000015309 -0.000001885 15 1 0.000023575 -0.000042015 0.000008145 16 1 0.000000002 0.000005780 -0.000001190 17 16 0.000023606 -0.000133487 0.000048397 18 8 0.000073835 0.000176935 -0.000051625 19 8 -0.000092706 -0.000060157 -0.000004081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176935 RMS 0.000037700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186412 RMS 0.000024309 Search for a saddle point. Step number 17 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02766 0.00274 0.00827 0.00996 0.01131 Eigenvalues --- 0.01493 0.01731 0.01797 0.02092 0.02173 Eigenvalues --- 0.02463 0.02492 0.02679 0.02840 0.03093 Eigenvalues --- 0.03604 0.04541 0.04816 0.04960 0.06319 Eigenvalues --- 0.08095 0.08549 0.09651 0.10208 0.10933 Eigenvalues --- 0.11130 0.11224 0.12224 0.15299 0.15857 Eigenvalues --- 0.15944 0.16829 0.18126 0.22754 0.24109 Eigenvalues --- 0.25022 0.25109 0.26419 0.26436 0.27698 Eigenvalues --- 0.28133 0.35457 0.42027 0.47540 0.52672 Eigenvalues --- 0.53408 0.59627 0.61017 0.71309 0.80743 Eigenvalues --- 0.98256 Eigenvectors required to have negative eigenvalues: R15 R18 D27 D21 D30 1 0.66909 0.48039 -0.24223 0.23282 -0.19289 D18 A29 A24 R7 A34 1 0.18437 -0.14259 -0.14135 -0.08297 -0.08160 RFO step: Lambda0=1.474856366D-08 Lambda=-3.47076678D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095827 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55898 0.00002 0.00000 0.00007 0.00007 2.55905 R2 2.73633 -0.00001 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75661 -0.00001 0.00000 -0.00003 -0.00003 2.75658 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75787 -0.00002 0.00000 -0.00001 -0.00001 2.75786 R7 2.58997 -0.00003 0.00000 -0.00002 -0.00002 2.58994 R8 2.76113 0.00000 0.00000 -0.00004 -0.00004 2.76109 R9 2.59241 0.00000 0.00000 0.00001 0.00001 2.59242 R10 2.55914 0.00001 0.00000 0.00007 0.00007 2.55921 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04811 0.00000 0.00000 -0.00004 -0.00004 2.04808 R14 2.04829 -0.00001 0.00000 -0.00001 -0.00001 2.04829 R15 3.92575 -0.00001 0.00000 0.00047 0.00047 3.92623 R16 2.05046 0.00000 0.00000 0.00005 0.00005 2.05052 R17 2.04585 -0.00001 0.00000 -0.00004 -0.00004 2.04580 R18 4.43921 -0.00001 0.00000 -0.00033 -0.00033 4.43888 R19 2.74714 0.00019 0.00000 0.00026 0.00026 2.74740 R20 2.69813 0.00011 0.00000 0.00008 0.00008 2.69821 A1 2.09758 -0.00001 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12716 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12390 0.00000 0.00000 -0.00003 -0.00003 2.12386 A5 2.11723 0.00000 0.00000 0.00001 0.00001 2.11724 A6 2.04200 0.00000 0.00000 0.00002 0.00002 2.04202 A7 2.06224 0.00001 0.00000 0.00001 0.00001 2.06225 A8 2.10284 0.00000 0.00000 0.00012 0.00012 2.10296 A9 2.11027 0.00000 0.00000 -0.00007 -0.00007 2.11020 A10 2.05094 0.00000 0.00000 0.00004 0.00004 2.05099 A11 2.12266 0.00001 0.00000 -0.00017 -0.00017 2.12250 A12 2.10289 -0.00001 0.00000 0.00014 0.00014 2.10304 A13 2.12252 0.00000 0.00000 -0.00004 -0.00004 2.12248 A14 2.04206 0.00000 0.00000 0.00003 0.00003 2.04209 A15 2.11844 0.00000 0.00000 0.00001 0.00001 2.11845 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00001 0.00001 2.05331 A18 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A19 2.13111 0.00000 0.00000 -0.00004 -0.00004 2.13107 A20 2.16494 -0.00004 0.00000 -0.00031 -0.00031 2.16463 A21 1.67316 0.00001 0.00000 0.00004 0.00004 1.67320 A22 1.97778 0.00003 0.00000 0.00039 0.00039 1.97817 A23 1.72861 0.00001 0.00000 0.00036 0.00036 1.72897 A24 1.43310 0.00000 0.00000 -0.00064 -0.00064 1.43245 A25 2.14692 -0.00001 0.00000 -0.00026 -0.00026 2.14666 A26 2.12627 0.00000 0.00000 0.00020 0.00020 2.12646 A27 1.71915 0.00002 0.00000 -0.00017 -0.00017 1.71898 A28 1.94780 0.00001 0.00000 -0.00002 -0.00002 1.94778 A29 1.50476 0.00001 0.00000 0.00035 0.00035 1.50511 A30 1.81112 -0.00002 0.00000 0.00003 0.00004 1.81116 A31 1.68633 -0.00004 0.00000 -0.00046 -0.00046 1.68586 A32 1.73537 0.00001 0.00000 0.00028 0.00028 1.73565 A33 2.24658 0.00002 0.00000 0.00031 0.00031 2.24689 A34 2.12792 0.00000 0.00000 0.00041 0.00041 2.12833 D1 -0.02047 0.00000 0.00000 -0.00027 -0.00027 -0.02074 D2 3.13282 0.00000 0.00000 -0.00029 -0.00029 3.13252 D3 3.12305 0.00000 0.00000 -0.00016 -0.00016 3.12290 D4 -0.00684 0.00000 0.00000 -0.00018 -0.00018 -0.00702 D5 -0.00447 0.00000 0.00000 -0.00014 -0.00014 -0.00461 D6 3.13795 0.00000 0.00000 -0.00002 -0.00002 3.13793 D7 3.13527 0.00000 0.00000 -0.00025 -0.00025 3.13502 D8 -0.00550 0.00000 0.00000 -0.00013 -0.00013 -0.00563 D9 0.02889 0.00000 0.00000 0.00057 0.00057 0.02945 D10 3.03751 0.00001 0.00000 0.00106 0.00106 3.03857 D11 -3.12392 0.00000 0.00000 0.00059 0.00059 -3.12333 D12 -0.11530 0.00001 0.00000 0.00108 0.00108 -0.11422 D13 -0.01308 -0.00001 0.00000 -0.00046 -0.00046 -0.01354 D14 3.00506 0.00000 0.00000 -0.00029 -0.00029 3.00477 D15 -3.02111 -0.00002 0.00000 -0.00097 -0.00097 -3.02208 D16 -0.00297 -0.00001 0.00000 -0.00080 -0.00080 -0.00377 D17 -0.10214 0.00001 0.00000 0.00001 0.00001 -0.10212 D18 2.88306 0.00000 0.00000 0.00033 0.00033 2.88339 D19 -1.92661 0.00000 0.00000 -0.00043 -0.00043 -1.92704 D20 2.90279 0.00003 0.00000 0.00053 0.00053 2.90332 D21 -0.39520 0.00001 0.00000 0.00085 0.00085 -0.39435 D22 1.07832 0.00001 0.00000 0.00008 0.00008 1.07841 D23 -0.01075 0.00001 0.00000 0.00007 0.00007 -0.01067 D24 -3.13287 0.00001 0.00000 0.00003 0.00003 -3.13284 D25 -3.03036 0.00000 0.00000 -0.00007 -0.00007 -3.03042 D26 0.13071 0.00000 0.00000 -0.00011 -0.00011 0.13060 D27 0.49646 0.00000 0.00000 -0.00013 -0.00013 0.49633 D28 -3.04814 -0.00001 0.00000 -0.00040 -0.00040 -3.04854 D29 -1.09186 -0.00002 0.00000 -0.00040 -0.00040 -1.09227 D30 -2.77221 0.00000 0.00000 0.00003 0.00003 -2.77218 D31 -0.03362 0.00000 0.00000 -0.00024 -0.00024 -0.03387 D32 1.92265 -0.00001 0.00000 -0.00024 -0.00024 1.92241 D33 0.02014 0.00000 0.00000 0.00024 0.00024 0.02038 D34 -3.12231 0.00000 0.00000 0.00011 0.00011 -3.12220 D35 3.14141 0.00000 0.00000 0.00028 0.00028 -3.14149 D36 -0.00104 0.00000 0.00000 0.00016 0.00016 -0.00088 D37 -0.99009 0.00001 0.00000 0.00228 0.00229 -0.98780 D38 3.13115 0.00000 0.00000 0.00224 0.00224 3.13338 D39 1.16774 -0.00003 0.00000 0.00194 0.00194 1.16968 D40 0.88241 0.00000 0.00000 0.00216 0.00216 0.88456 D41 -3.11235 0.00001 0.00000 0.00242 0.00242 -3.10993 D42 -1.26138 0.00001 0.00000 0.00238 0.00238 -1.25900 D43 1.02705 0.00002 0.00000 0.00264 0.00264 1.02969 D44 3.07882 0.00000 0.00000 0.00231 0.00231 3.08114 D45 -0.91593 0.00001 0.00000 0.00258 0.00258 -0.91335 D46 0.06187 -0.00002 0.00000 -0.00265 -0.00265 0.05922 D47 -1.81827 0.00000 0.00000 -0.00273 -0.00273 -1.82100 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005297 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-1.661721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.281242 0.344309 0.200543 2 6 0 2.295958 1.176760 -0.211854 3 6 0 1.003696 0.671029 -0.661473 4 6 0 0.776789 -0.770098 -0.622700 5 6 0 1.872230 -1.613358 -0.149676 6 6 0 3.061159 -1.086599 0.228519 7 1 0 0.064092 2.603265 -0.785264 8 1 0 4.251786 0.716985 0.520198 9 1 0 2.438910 2.257796 -0.232295 10 6 0 -0.016495 1.536521 -0.958982 11 6 0 -0.458323 -1.310604 -0.876313 12 1 0 1.696841 -2.688255 -0.132089 13 1 0 3.883641 -1.718427 0.564328 14 1 0 -1.189426 -0.836337 -1.522822 15 1 0 -0.908337 1.256978 -1.507914 16 1 0 -0.651616 -2.370080 -0.766067 17 16 0 -1.635435 -0.338701 0.909013 18 8 0 -1.206396 1.029146 0.666877 19 8 0 -2.918990 -0.924534 0.689942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354190 0.000000 3 C 2.457038 1.458720 0.000000 4 C 2.862152 2.503383 1.459396 0.000000 5 C 2.437299 2.822796 2.496941 1.461106 0.000000 6 C 1.448004 2.429456 2.848596 2.458270 1.354274 7 H 4.052746 2.710155 2.152142 3.451658 4.631765 8 H 1.087669 2.138354 3.456668 3.948827 3.397281 9 H 2.135019 1.090638 2.182169 3.476090 3.913284 10 C 3.693364 2.456637 1.370539 2.462291 3.760851 11 C 4.228794 3.770219 2.471948 1.371849 2.459907 12 H 3.437647 3.911988 3.470662 2.183237 1.089254 13 H 2.179473 3.391947 3.937788 3.458452 2.136964 14 H 4.934652 4.233096 2.797116 2.163472 3.444275 15 H 4.615665 3.457414 2.171559 2.780700 4.220805 16 H 4.875409 4.644935 3.464007 2.149614 2.705986 17 S 5.014195 4.359910 3.232800 2.889823 3.879342 18 O 4.563481 3.613923 2.603318 2.972089 4.138542 19 O 6.347625 5.694238 4.445178 3.925005 4.912762 6 7 8 9 10 6 C 0.000000 7 H 4.860582 0.000000 8 H 2.180730 4.774837 0.000000 9 H 3.432859 2.462699 2.495369 0.000000 10 C 4.214602 1.083796 4.591060 2.660324 0.000000 11 C 3.695617 3.949630 5.314743 4.641357 2.882389 12 H 2.134644 5.576083 4.306842 5.002413 4.633358 13 H 1.090161 5.923460 2.463476 4.304905 5.303416 14 H 4.604053 3.734457 6.016106 4.940035 2.706315 15 H 4.925896 1.811168 5.570611 3.719261 1.083906 16 H 4.052310 5.024616 5.935301 5.590483 3.962591 17 S 4.804208 3.796595 5.993749 4.964340 3.102714 18 O 4.783362 2.490121 5.469069 3.950487 2.077670 19 O 6.000113 4.849781 7.358222 6.299590 4.147315 11 12 13 14 15 11 C 0.000000 12 H 2.663931 0.000000 13 H 4.592866 2.491516 0.000000 14 H 1.085087 3.700578 5.556103 0.000000 15 H 2.682146 4.923893 6.009182 2.112156 0.000000 16 H 1.082593 2.453246 4.771074 1.792843 3.711037 17 S 2.348952 4.208131 5.699355 2.521981 2.986034 18 O 2.900944 4.783953 5.785166 2.876647 2.206912 19 O 2.942292 5.009226 6.849951 2.809892 3.692193 16 17 18 19 16 H 0.000000 17 S 2.810746 0.000000 18 O 3.730395 1.453861 0.000000 19 O 3.057867 1.427832 2.598148 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 -3.010885 0.271142 -0.592610 2 6 0 -2.130817 1.197191 -0.143451 3 6 0 -0.885544 0.815645 0.513498 4 6 0 -0.584526 -0.606177 0.646343 5 6 0 -1.565144 -1.555334 0.124502 6 6 0 -2.718548 -1.139956 -0.450980 7 1 0 -0.067109 2.805469 0.563296 8 1 0 -3.948158 0.552245 -1.067504 9 1 0 -2.328497 2.264638 -0.248192 10 6 0 0.042568 1.766162 0.850397 11 6 0 0.631678 -1.043778 1.106044 12 1 0 -1.336029 -2.614413 0.235548 13 1 0 -3.457430 -1.849529 -0.823822 14 1 0 1.246994 -0.467979 1.789605 15 1 0 0.867144 1.593766 1.532458 16 1 0 0.889949 -2.094915 1.126367 17 16 0 1.983972 -0.168660 -0.603648 18 8 0 1.459690 1.186470 -0.554037 19 8 0 3.254922 -0.651481 -0.167445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113859 0.6908379 0.5919062 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 337.3135899161 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 0.000206 0.000020 -0.000034 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) = -0.372773570695E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 -0.000016170 0.000008802 -0.000009628 2 6 0.000010222 -0.000015611 0.000008062 3 6 -0.000009491 -0.000000362 -0.000007434 4 6 -0.000009519 0.000003996 -0.000003032 5 6 0.000015870 0.000010387 0.000007556 6 6 -0.000019778 -0.000003287 -0.000003442 7 1 0.000000761 0.000000544 -0.000015040 8 1 -0.000002131 0.000000448 0.000004233 9 1 0.000001382 -0.000000931 -0.000002727 10 6 0.000005327 0.000006555 0.000023898 11 6 0.000002718 -0.000008062 -0.000017057 12 1 0.000003151 -0.000000194 -0.000009542 13 1 -0.000000603 0.000000186 -0.000000236 14 1 0.000004066 0.000009354 0.000012415 15 1 0.000010069 -0.000012628 -0.000006881 16 1 0.000007533 -0.000002464 0.000009786 17 16 0.000000378 -0.000030604 0.000008107 18 8 0.000031337 0.000057301 0.000005268 19 8 -0.000035123 -0.000023427 -0.000004305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057301 RMS 0.000013971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060157 RMS 0.000009423 Search for a saddle point. Step number 18 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02399 0.00301 0.00855 0.01055 0.01138 Eigenvalues --- 0.01463 0.01720 0.02044 0.02123 0.02223 Eigenvalues --- 0.02466 0.02484 0.02674 0.02843 0.03094 Eigenvalues --- 0.03787 0.04560 0.04903 0.05042 0.06333 Eigenvalues --- 0.07798 0.08558 0.09665 0.10209 0.10933 Eigenvalues --- 0.11129 0.11224 0.12096 0.15298 0.15804 Eigenvalues --- 0.15903 0.16830 0.18093 0.22746 0.24107 Eigenvalues --- 0.25017 0.25103 0.26419 0.26436 0.27698 Eigenvalues --- 0.28133 0.35483 0.41979 0.47528 0.52672 Eigenvalues --- 0.53345 0.59483 0.61020 0.71211 0.79021 Eigenvalues --- 0.97969 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D27 D18 1 0.68563 0.44176 0.25598 -0.22586 0.18624 D30 A24 A29 A33 D41 1 -0.15975 -0.14679 -0.12545 0.08680 0.08435 RFO step: Lambda0=3.038204893D-09 Lambda=-3.78808406D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014769 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55905 -0.00002 0.00000 -0.00004 -0.00004 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 -0.00001 0.00000 -0.00001 -0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75786 -0.00001 0.00000 -0.00003 -0.00003 2.75783 R7 2.58994 -0.00002 0.00000 0.00002 0.00002 2.58997 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R9 2.59242 -0.00001 0.00000 0.00001 0.00001 2.59243 R10 2.55921 -0.00002 0.00000 -0.00004 -0.00004 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 2.04808 0.00000 0.00000 -0.00001 -0.00001 2.04807 R14 2.04829 0.00000 0.00000 0.00003 0.00003 2.04832 R15 3.92623 0.00000 0.00000 -0.00043 -0.00043 3.92580 R16 2.05052 -0.00001 0.00000 -0.00002 -0.00002 2.05050 R17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04581 R18 4.43888 0.00000 0.00000 0.00012 0.00012 4.43899 R19 2.74740 0.00006 0.00000 0.00008 0.00008 2.74748 R20 2.69821 0.00004 0.00000 0.00002 0.00002 2.69823 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 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 2.10296 0.00000 0.00000 0.00000 0.00000 2.10296 A9 2.11020 0.00000 0.00000 -0.00002 -0.00002 2.11018 A10 2.05099 0.00000 0.00000 -0.00001 -0.00001 2.05098 A11 2.12250 0.00001 0.00000 0.00002 0.00002 2.12251 A12 2.10304 0.00000 0.00000 -0.00002 -0.00002 2.10301 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11845 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13107 0.00001 0.00000 0.00010 0.00010 2.13117 A20 2.16463 -0.00002 0.00000 -0.00008 -0.00008 2.16455 A21 1.67320 0.00000 0.00000 0.00008 0.00008 1.67328 A22 1.97817 0.00000 0.00000 -0.00008 -0.00008 1.97810 A23 1.72897 0.00000 0.00000 0.00000 0.00000 1.72897 A24 1.43245 0.00001 0.00000 0.00029 0.00029 1.43275 A25 2.14666 0.00000 0.00000 -0.00003 -0.00003 2.14663 A26 2.12646 0.00000 0.00000 -0.00006 -0.00006 2.12640 A27 1.71898 0.00000 0.00000 -0.00001 -0.00001 1.71897 A28 1.94778 0.00001 0.00000 0.00012 0.00012 1.94790 A29 1.50511 -0.00001 0.00000 -0.00018 -0.00018 1.50493 A30 1.81116 0.00000 0.00000 0.00010 0.00010 1.81126 A31 1.68586 -0.00001 0.00000 0.00003 0.00003 1.68590 A32 1.73565 0.00000 0.00000 -0.00007 -0.00007 1.73558 A33 2.24689 0.00001 0.00000 0.00001 0.00001 2.24690 A34 2.12833 -0.00001 0.00000 -0.00004 -0.00004 2.12829 D1 -0.02074 0.00000 0.00000 0.00012 0.00012 -0.02063 D2 3.13252 0.00000 0.00000 0.00012 0.00012 3.13264 D3 3.12290 0.00000 0.00000 0.00009 0.00009 3.12299 D4 -0.00702 0.00000 0.00000 0.00009 0.00009 -0.00693 D5 -0.00461 0.00000 0.00000 -0.00003 -0.00003 -0.00463 D6 3.13793 0.00000 0.00000 -0.00006 -0.00006 3.13788 D7 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D8 -0.00563 0.00000 0.00000 -0.00003 -0.00003 -0.00566 D9 0.02945 0.00000 0.00000 -0.00006 -0.00006 0.02939 D10 3.03857 0.00000 0.00000 -0.00026 -0.00026 3.03831 D11 -3.12333 0.00000 0.00000 -0.00006 -0.00006 -3.12340 D12 -0.11422 0.00000 0.00000 -0.00026 -0.00026 -0.11448 D13 -0.01354 0.00000 0.00000 -0.00008 -0.00008 -0.01361 D14 3.00477 0.00000 0.00000 -0.00021 -0.00021 3.00456 D15 -3.02208 -0.00001 0.00000 0.00012 0.00012 -3.02196 D16 -0.00377 0.00000 0.00000 -0.00001 -0.00001 -0.00378 D17 -0.10212 0.00001 0.00000 0.00037 0.00037 -0.10175 D18 2.88339 -0.00001 0.00000 -0.00012 -0.00012 2.88327 D19 -1.92704 0.00000 0.00000 0.00029 0.00029 -1.92675 D20 2.90332 0.00001 0.00000 0.00017 0.00017 2.90349 D21 -0.39435 0.00000 0.00000 -0.00032 -0.00032 -0.39467 D22 1.07841 0.00001 0.00000 0.00009 0.00009 1.07849 D23 -0.01067 0.00001 0.00000 0.00017 0.00017 -0.01051 D24 -3.13284 0.00001 0.00000 0.00018 0.00018 -3.13266 D25 -3.03042 0.00000 0.00000 0.00029 0.00029 -3.03013 D26 0.13060 0.00000 0.00000 0.00030 0.00030 0.13090 D27 0.49633 -0.00001 0.00000 -0.00009 -0.00009 0.49624 D28 -3.04854 0.00000 0.00000 0.00004 0.00004 -3.04850 D29 -1.09227 0.00000 0.00000 0.00014 0.00014 -1.09213 D30 -2.77218 -0.00001 0.00000 -0.00022 -0.00022 -2.77240 D31 -0.03387 0.00000 0.00000 -0.00009 -0.00009 -0.03396 D32 1.92241 0.00000 0.00000 0.00001 0.00001 1.92242 D33 0.02038 0.00000 0.00000 -0.00012 -0.00012 0.02026 D34 -3.12220 0.00000 0.00000 -0.00009 -0.00009 -3.12228 D35 -3.14149 0.00000 0.00000 -0.00013 -0.00013 3.14156 D36 -0.00088 0.00000 0.00000 -0.00010 -0.00010 -0.00098 D37 -0.98780 0.00000 0.00000 -0.00011 -0.00011 -0.98791 D38 3.13338 -0.00001 0.00000 -0.00024 -0.00024 3.13314 D39 1.16968 -0.00001 0.00000 -0.00020 -0.00020 1.16949 D40 0.88456 -0.00001 0.00000 -0.00012 -0.00012 0.88444 D41 -3.10993 0.00000 0.00000 -0.00013 -0.00013 -3.11005 D42 -1.25900 0.00000 0.00000 -0.00007 -0.00007 -1.25907 D43 1.02969 0.00001 0.00000 -0.00007 -0.00007 1.02962 D44 3.08114 -0.00001 0.00000 -0.00016 -0.00016 3.08098 D45 -0.91335 0.00000 0.00000 -0.00016 -0.00016 -0.91351 D46 0.05922 0.00000 0.00000 0.00012 0.00012 0.05934 D47 -1.82100 0.00000 0.00000 0.00018 0.00018 -1.82082 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.742053D-08 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(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0839 -DE/DX = 0.0 ! ! R15 R(10,18) 2.0777 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,17) 2.349 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.4278 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.183 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8775 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3089 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9994 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1579 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4909 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9056 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5128 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6102 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4951 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6092 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0031 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3781 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6463 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5295 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1014 -DE/DX = 0.0 ! ! A20 A(3,10,15) 124.0241 -DE/DX = 0.0 ! ! A21 A(3,10,18) 95.8673 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3409 -DE/DX = 0.0 ! ! A23 A(7,10,18) 99.0627 -DE/DX = 0.0 ! ! A24 A(15,10,18) 82.0736 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.9944 -DE/DX = 0.0 ! ! A26 A(4,11,16) 121.8373 -DE/DX = 0.0 ! ! A27 A(4,11,17) 98.4904 -DE/DX = 0.0 ! ! A28 A(14,11,16) 111.5997 -DE/DX = 0.0 ! ! A29 A(14,11,17) 86.2365 -DE/DX = 0.0 ! ! A30 A(16,11,17) 103.7716 -DE/DX = 0.0 ! ! A31 A(11,17,18) 96.5929 -DE/DX = 0.0 ! ! A32 A(11,17,19) 99.4454 -DE/DX = 0.0 ! ! A33 A(18,17,19) 128.7374 -DE/DX = 0.0 ! ! A34 A(10,18,17) 121.9443 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1886 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4804 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9289 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4021 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.264 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7903 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6231 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3226 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6876 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0972 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9539 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5443 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7757 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1606 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1524 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2161 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.8513 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 165.2062 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -110.4111 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 166.3479 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -22.5946 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 61.7881 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.6116 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4984 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.6305 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.4827 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 28.4374 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -174.6687 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -62.5823 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -158.8343 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -1.9404 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 110.146 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.1676 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8887 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 180.0058 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0505 -DE/DX = 0.0 ! ! D37 D(3,10,18,17) -56.5968 -DE/DX = 0.0 ! ! D38 D(7,10,18,17) 179.5296 -DE/DX = 0.0 ! ! D39 D(15,10,18,17) 67.018 -DE/DX = 0.0 ! ! D40 D(4,11,17,18) 50.6817 -DE/DX = 0.0 ! ! D41 D(4,11,17,19) -178.1858 -DE/DX = 0.0 ! ! D42 D(14,11,17,18) -72.1356 -DE/DX = 0.0 ! ! D43 D(14,11,17,19) 58.997 -DE/DX = 0.0 ! ! D44 D(16,11,17,18) 176.5361 -DE/DX = 0.0 ! ! D45 D(16,11,17,19) -52.3313 -DE/DX = 0.0 ! ! D46 D(11,17,18,10) 3.3929 -DE/DX = 0.0 ! ! D47 D(19,17,18,10) -104.3358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.281242 0.344309 0.200543 2 6 0 2.295958 1.176760 -0.211854 3 6 0 1.003696 0.671029 -0.661473 4 6 0 0.776789 -0.770098 -0.622700 5 6 0 1.872230 -1.613358 -0.149676 6 6 0 3.061159 -1.086599 0.228519 7 1 0 0.064092 2.603265 -0.785264 8 1 0 4.251786 0.716985 0.520198 9 1 0 2.438910 2.257796 -0.232295 10 6 0 -0.016495 1.536521 -0.958982 11 6 0 -0.458323 -1.310604 -0.876313 12 1 0 1.696841 -2.688255 -0.132089 13 1 0 3.883641 -1.718427 0.564328 14 1 0 -1.189426 -0.836337 -1.522822 15 1 0 -0.908337 1.256978 -1.507914 16 1 0 -0.651616 -2.370080 -0.766067 17 16 0 -1.635435 -0.338701 0.909013 18 8 0 -1.206396 1.029146 0.666877 19 8 0 -2.918990 -0.924534 0.689942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354190 0.000000 3 C 2.457038 1.458720 0.000000 4 C 2.862152 2.503383 1.459396 0.000000 5 C 2.437299 2.822796 2.496941 1.461106 0.000000 6 C 1.448004 2.429456 2.848596 2.458270 1.354274 7 H 4.052746 2.710155 2.152142 3.451658 4.631765 8 H 1.087669 2.138354 3.456668 3.948827 3.397281 9 H 2.135019 1.090638 2.182169 3.476090 3.913284 10 C 3.693364 2.456637 1.370539 2.462291 3.760851 11 C 4.228794 3.770219 2.471948 1.371849 2.459907 12 H 3.437647 3.911988 3.470662 2.183237 1.089254 13 H 2.179473 3.391947 3.937788 3.458452 2.136964 14 H 4.934652 4.233096 2.797116 2.163472 3.444275 15 H 4.615665 3.457414 2.171559 2.780700 4.220805 16 H 4.875409 4.644935 3.464007 2.149614 2.705986 17 S 5.014195 4.359910 3.232800 2.889823 3.879342 18 O 4.563481 3.613923 2.603318 2.972089 4.138542 19 O 6.347625 5.694238 4.445178 3.925005 4.912762 6 7 8 9 10 6 C 0.000000 7 H 4.860582 0.000000 8 H 2.180730 4.774837 0.000000 9 H 3.432859 2.462699 2.495369 0.000000 10 C 4.214602 1.083796 4.591060 2.660324 0.000000 11 C 3.695617 3.949630 5.314743 4.641357 2.882389 12 H 2.134644 5.576083 4.306842 5.002413 4.633358 13 H 1.090161 5.923460 2.463476 4.304905 5.303416 14 H 4.604053 3.734457 6.016106 4.940035 2.706315 15 H 4.925896 1.811168 5.570611 3.719261 1.083906 16 H 4.052310 5.024616 5.935301 5.590483 3.962591 17 S 4.804208 3.796595 5.993749 4.964340 3.102714 18 O 4.783362 2.490121 5.469069 3.950487 2.077670 19 O 6.000113 4.849781 7.358222 6.299590 4.147315 11 12 13 14 15 11 C 0.000000 12 H 2.663931 0.000000 13 H 4.592866 2.491516 0.000000 14 H 1.085087 3.700578 5.556103 0.000000 15 H 2.682146 4.923893 6.009182 2.112156 0.000000 16 H 1.082593 2.453246 4.771074 1.792843 3.711037 17 S 2.348952 4.208131 5.699355 2.521981 2.986034 18 O 2.900944 4.783953 5.785166 2.876647 2.206912 19 O 2.942292 5.009226 6.849951 2.809892 3.692193 16 17 18 19 16 H 0.000000 17 S 2.810746 0.000000 18 O 3.730395 1.453861 0.000000 19 O 3.057867 1.427832 2.598148 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 -3.010885 0.271142 -0.592610 2 6 0 -2.130817 1.197191 -0.143451 3 6 0 -0.885544 0.815645 0.513498 4 6 0 -0.584526 -0.606177 0.646343 5 6 0 -1.565144 -1.555334 0.124502 6 6 0 -2.718548 -1.139956 -0.450980 7 1 0 -0.067109 2.805469 0.563296 8 1 0 -3.948158 0.552245 -1.067504 9 1 0 -2.328497 2.264638 -0.248192 10 6 0 0.042568 1.766162 0.850397 11 6 0 0.631678 -1.043778 1.106044 12 1 0 -1.336029 -2.614413 0.235548 13 1 0 -3.457430 -1.849529 -0.823822 14 1 0 1.246994 -0.467979 1.789605 15 1 0 0.867144 1.593766 1.532458 16 1 0 0.889949 -2.094915 1.126367 17 16 0 1.983972 -0.168660 -0.603648 18 8 0 1.459690 1.186470 -0.554037 19 8 0 3.254922 -0.651481 -0.167445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113859 0.6908379 0.5919062 ********************************************************************** 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 -- -1.16877 -1.10167 -1.08058 -1.01844 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74766 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02283 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23446 0.27926 0.28866 Alpha virt. eigenvalues -- 0.29456 0.29990 0.33111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221132 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142537 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259803 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055093 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 0.852240 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856678 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089198 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543465 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821410 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852372 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823305 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801802 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638858 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633192 Mulliken charges: 1 1 C -0.221132 2 C -0.069795 3 C -0.142537 4 C 0.204533 5 C -0.259803 6 C -0.055093 7 H 0.147760 8 H 0.154487 9 H 0.143322 10 C -0.089198 11 C -0.543465 12 H 0.160588 13 H 0.141274 14 H 0.178590 15 H 0.147628 16 H 0.176695 17 S 1.198198 18 O -0.638858 19 O -0.633192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066645 2 C 0.073527 3 C -0.142537 4 C 0.204533 5 C -0.099215 6 C 0.086181 10 C 0.206190 11 C -0.188180 17 S 1.198198 18 O -0.638858 19 O -0.633192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8215 Y= 0.5585 Z= -0.3804 Tot= 2.9013 N-N= 3.373135899161D+02 E-N=-6.031438762853D+02 KE=-3.430472431221D+01 1\1\GINC-CX1-102-17-2\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\02-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity\\Title Card Req uired\\0,1\C,3.2812416832,0.3443088564,0.2005431284\C,2.2959576781,1.1 767604458,-0.2118535307\C,1.0036957019,0.6710292344,-0.6614732594\C,0. 7767893895,-0.7700977642,-0.6227000713\C,1.8722301196,-1.6133584804,-0 .1496763846\C,3.0611587197,-1.0865989096,0.2285194163\H,0.0640921361,2 .6032650283,-0.7852641068\H,4.2517864078,0.7169848571,0.5201976961\H,2 .4389102617,2.2577959395,-0.2322953635\C,-0.0164947041,1.5365212301,-0 .9589821004\C,-0.4583233423,-1.3106036211,-0.8763129789\H,1.6968411556 ,-2.6882554125,-0.1320885137\H,3.8836405963,-1.7184274043,0.5643279547 \H,-1.1894262528,-0.8363374822,-1.5228222955\H,-0.9083369752,1.2569784 414,-1.507913589\H,-0.6516157865,-2.3700802174,-0.766066661\S,-1.63543 54568,-0.338701439,0.9090129896\O,-1.2063957864,1.0291460312,0.6668771 249\O,-2.9189897655,-0.9245338036,0.6899419649\\Version=ES64L-G09RevD. 01\State=1-A\HF=-0.0037277\RMSD=8.196e-09\RMSF=1.397e-05\Dipole=1.1043 366,0.2880762,-0.0184642\PG=C01 [X(C8H8O2S1)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 39.1 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 21:11:38 2017. 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=2,116=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,0,3.2812416832,0.3443088564,0.2005431284 C,0,2.2959576781,1.1767604458,-0.2118535307 C,0,1.0036957019,0.6710292344,-0.6614732594 C,0,0.7767893895,-0.7700977642,-0.6227000713 C,0,1.8722301196,-1.6133584804,-0.1496763846 C,0,3.0611587197,-1.0865989096,0.2285194163 H,0,0.0640921361,2.6032650283,-0.7852641068 H,0,4.2517864078,0.7169848571,0.5201976961 H,0,2.4389102617,2.2577959395,-0.2322953635 C,0,-0.0164947041,1.5365212301,-0.9589821004 C,0,-0.4583233423,-1.3106036211,-0.8763129789 H,0,1.6968411556,-2.6882554125,-0.1320885137 H,0,3.8836405963,-1.7184274043,0.5643279547 H,0,-1.1894262528,-0.8363374822,-1.5228222955 H,0,-0.9083369752,1.2569784414,-1.507913589 H,0,-0.6516157865,-2.3700802174,-0.766066661 S,0,-1.6354354568,-0.338701439,0.9090129896 O,0,-1.2063957864,1.0291460312,0.6668771249 O,0,-2.9189897655,-0.9245338036,0.6899419649 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(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.0777 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.349 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4278 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.183 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8775 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9394 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3089 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9994 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1579 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4909 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9056 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5128 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6102 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4951 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6092 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0031 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3781 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8243 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6463 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5295 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1014 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 124.0241 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 95.8673 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 113.3409 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 99.0627 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 82.0736 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.9944 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 121.8373 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 98.4904 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 111.5997 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 86.2365 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 103.7716 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 96.5929 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 99.4454 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 128.7374 calculate D2E/DX2 analytically ! ! A34 A(10,18,17) 121.9443 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1886 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4804 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9289 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4021 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.264 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7903 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6231 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3226 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6876 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0972 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9539 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5443 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7757 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1606 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1524 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2161 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.8513 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 165.2062 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -110.4111 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 166.3479 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -22.5946 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 61.7881 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.6116 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4984 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.6305 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.4827 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 28.4374 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -174.6687 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -62.5823 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -158.8343 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -1.9404 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 110.146 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.1676 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.8887 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.9942 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0505 calculate D2E/DX2 analytically ! ! D37 D(3,10,18,17) -56.5968 calculate D2E/DX2 analytically ! ! D38 D(7,10,18,17) 179.5296 calculate D2E/DX2 analytically ! ! D39 D(15,10,18,17) 67.018 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,18) 50.6817 calculate D2E/DX2 analytically ! ! D41 D(4,11,17,19) -178.1858 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,18) -72.1356 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,19) 58.997 calculate D2E/DX2 analytically ! ! D44 D(16,11,17,18) 176.5361 calculate D2E/DX2 analytically ! ! D45 D(16,11,17,19) -52.3313 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,10) 3.3929 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,10) -104.3358 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 3.281242 0.344309 0.200543 2 6 0 2.295958 1.176760 -0.211854 3 6 0 1.003696 0.671029 -0.661473 4 6 0 0.776789 -0.770098 -0.622700 5 6 0 1.872230 -1.613358 -0.149676 6 6 0 3.061159 -1.086599 0.228519 7 1 0 0.064092 2.603265 -0.785264 8 1 0 4.251786 0.716985 0.520198 9 1 0 2.438910 2.257796 -0.232295 10 6 0 -0.016495 1.536521 -0.958982 11 6 0 -0.458323 -1.310604 -0.876313 12 1 0 1.696841 -2.688255 -0.132089 13 1 0 3.883641 -1.718427 0.564328 14 1 0 -1.189426 -0.836337 -1.522822 15 1 0 -0.908337 1.256978 -1.507914 16 1 0 -0.651616 -2.370080 -0.766067 17 16 0 -1.635435 -0.338701 0.909013 18 8 0 -1.206396 1.029146 0.666877 19 8 0 -2.918990 -0.924534 0.689942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354190 0.000000 3 C 2.457038 1.458720 0.000000 4 C 2.862152 2.503383 1.459396 0.000000 5 C 2.437299 2.822796 2.496941 1.461106 0.000000 6 C 1.448004 2.429456 2.848596 2.458270 1.354274 7 H 4.052746 2.710155 2.152142 3.451658 4.631765 8 H 1.087669 2.138354 3.456668 3.948827 3.397281 9 H 2.135019 1.090638 2.182169 3.476090 3.913284 10 C 3.693364 2.456637 1.370539 2.462291 3.760851 11 C 4.228794 3.770219 2.471948 1.371849 2.459907 12 H 3.437647 3.911988 3.470662 2.183237 1.089254 13 H 2.179473 3.391947 3.937788 3.458452 2.136964 14 H 4.934652 4.233096 2.797116 2.163472 3.444275 15 H 4.615665 3.457414 2.171559 2.780700 4.220805 16 H 4.875409 4.644935 3.464007 2.149614 2.705986 17 S 5.014195 4.359910 3.232800 2.889823 3.879342 18 O 4.563481 3.613923 2.603318 2.972089 4.138542 19 O 6.347625 5.694238 4.445178 3.925005 4.912762 6 7 8 9 10 6 C 0.000000 7 H 4.860582 0.000000 8 H 2.180730 4.774837 0.000000 9 H 3.432859 2.462699 2.495369 0.000000 10 C 4.214602 1.083796 4.591060 2.660324 0.000000 11 C 3.695617 3.949630 5.314743 4.641357 2.882389 12 H 2.134644 5.576083 4.306842 5.002413 4.633358 13 H 1.090161 5.923460 2.463476 4.304905 5.303416 14 H 4.604053 3.734457 6.016106 4.940035 2.706315 15 H 4.925896 1.811168 5.570611 3.719261 1.083906 16 H 4.052310 5.024616 5.935301 5.590483 3.962591 17 S 4.804208 3.796595 5.993749 4.964340 3.102714 18 O 4.783362 2.490121 5.469069 3.950487 2.077670 19 O 6.000113 4.849781 7.358222 6.299590 4.147315 11 12 13 14 15 11 C 0.000000 12 H 2.663931 0.000000 13 H 4.592866 2.491516 0.000000 14 H 1.085087 3.700578 5.556103 0.000000 15 H 2.682146 4.923893 6.009182 2.112156 0.000000 16 H 1.082593 2.453246 4.771074 1.792843 3.711037 17 S 2.348952 4.208131 5.699355 2.521981 2.986034 18 O 2.900944 4.783953 5.785166 2.876647 2.206912 19 O 2.942292 5.009226 6.849951 2.809892 3.692193 16 17 18 19 16 H 0.000000 17 S 2.810746 0.000000 18 O 3.730395 1.453861 0.000000 19 O 3.057867 1.427832 2.598148 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 -3.010885 0.271142 -0.592610 2 6 0 -2.130817 1.197191 -0.143451 3 6 0 -0.885544 0.815645 0.513498 4 6 0 -0.584526 -0.606177 0.646343 5 6 0 -1.565144 -1.555334 0.124502 6 6 0 -2.718548 -1.139956 -0.450980 7 1 0 -0.067109 2.805469 0.563296 8 1 0 -3.948158 0.552245 -1.067504 9 1 0 -2.328497 2.264638 -0.248192 10 6 0 0.042568 1.766162 0.850397 11 6 0 0.631678 -1.043778 1.106044 12 1 0 -1.336029 -2.614413 0.235548 13 1 0 -3.457430 -1.849529 -0.823822 14 1 0 1.246994 -0.467979 1.789605 15 1 0 0.867144 1.593766 1.532458 16 1 0 0.889949 -2.094915 1.126367 17 16 0 1.983972 -0.168660 -0.603648 18 8 0 1.459690 1.186470 -0.554037 19 8 0 3.254922 -0.651481 -0.167445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113859 0.6908379 0.5919062 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 337.3135899161 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) = -0.372773570666E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=4.70D+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=4.97D-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=3.48D-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 -- -1.16877 -1.10167 -1.08058 -1.01844 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74766 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02283 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23446 0.27926 0.28866 Alpha virt. eigenvalues -- 0.29456 0.29990 0.33111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221132 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259803 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055093 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 0.852240 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856678 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089198 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821410 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852372 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823305 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801802 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638858 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633192 Mulliken charges: 1 1 C -0.221132 2 C -0.069795 3 C -0.142538 4 C 0.204533 5 C -0.259803 6 C -0.055093 7 H 0.147760 8 H 0.154487 9 H 0.143322 10 C -0.089198 11 C -0.543466 12 H 0.160588 13 H 0.141274 14 H 0.178590 15 H 0.147628 16 H 0.176695 17 S 1.198198 18 O -0.638858 19 O -0.633192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066645 2 C 0.073527 3 C -0.142538 4 C 0.204533 5 C -0.099215 6 C 0.086181 10 C 0.206190 11 C -0.188181 17 S 1.198198 18 O -0.638858 19 O -0.633192 APT charges: 1 1 C -0.438972 2 C 0.039132 3 C -0.430041 4 C 0.488894 5 C -0.407824 6 C 0.118623 7 H 0.185736 8 H 0.201008 9 H 0.161260 10 C 0.039271 11 C -0.885663 12 H 0.183922 13 H 0.172904 14 H 0.186854 15 H 0.129482 16 H 0.227751 17 S 1.399914 18 O -0.536389 19 O -0.835880 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237965 2 C 0.200392 3 C -0.430041 4 C 0.488894 5 C -0.223902 6 C 0.291527 10 C 0.354489 11 C -0.471058 17 S 1.399914 18 O -0.536389 19 O -0.835880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8215 Y= 0.5585 Z= -0.3804 Tot= 2.9013 N-N= 3.373135899161D+02 E-N=-6.031438763467D+02 KE=-3.430472431126D+01 Exact polarizability: 159.968 -11.126 117.265 17.458 0.058 47.179 Approx polarizability: 127.254 -14.935 106.603 18.815 -1.838 37.917 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 --- -351.4109 -2.0638 -1.0412 -0.3802 0.0349 0.5424 Low frequencies --- 1.1918 65.9903 95.9954 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2977325 37.5165530 41.3035004 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 -- -351.4109 65.9901 95.9954 Red. masses -- 7.2503 7.5190 5.8613 Frc consts -- 0.5275 0.0193 0.0318 IR Inten -- 33.3633 3.0456 0.9130 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 0.16 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 0.39 -0.14 -0.47 0.01 -0.03 -0.07 0.01 0.05 0.02 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 0.11 0.00 -0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 -0.11 0.03 0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 0.04 0.05 0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 0.04 0.07 0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 0.04 -0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.01 -0.43 14 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 0.01 0.09 0.17 15 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 0.12 0.07 -0.06 16 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 0.05 0.07 0.19 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 0.05 0.02 4 5 6 A A A Frequencies -- 107.7606 158.2672 218.3033 Red. masses -- 4.9875 13.1336 5.5496 Frc consts -- 0.0341 0.1938 0.1558 IR Inten -- 3.9420 6.9606 38.7732 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 0.11 -0.08 0.17 0.04 -0.01 0.13 0.22 -0.13 -0.33 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.02 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 -0.04 0.16 -0.01 0.05 -0.16 14 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 15 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 16 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.18 -0.13 0.37 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 18 8 -0.15 -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 -- 239.3245 291.7246 303.9294 Red. masses -- 3.7023 10.5599 10.8847 Frc consts -- 0.1249 0.5295 0.5924 IR Inten -- 8.2966 42.1656 109.6656 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 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 8 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 9 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 10 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 11 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 12 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 13 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 14 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 15 1 0.06 0.05 -0.14 0.05 0.09 -0.09 -0.14 -0.13 0.24 16 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.02 0.15 0.34 17 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.21 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 0.02 0.00 -0.31 -0.11 -0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0201 419.6758 436.5472 Red. masses -- 2.7370 2.6541 2.5799 Frc consts -- 0.1953 0.2754 0.2897 IR Inten -- 15.5587 4.4619 8.3121 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 -0.15 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 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.02 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 15 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 16 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 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 -- 448.2544 489.3920 558.2207 Red. masses -- 2.8238 4.8014 6.7801 Frc consts -- 0.3343 0.6775 1.2448 IR Inten -- 7.6012 0.5177 1.3808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 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 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.06 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 15 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 16 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 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 -- 707.5638 712.6522 747.4587 Red. masses -- 1.4177 1.7326 1.1260 Frc consts -- 0.4182 0.5184 0.3706 IR Inten -- 21.3907 0.6859 7.5268 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 -0.14 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 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 8 1 -0.03 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 14 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 15 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 16 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.29 0.09 -0.62 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 -- 813.7956 822.3712 855.4825 Red. masses -- 1.2844 5.2480 2.8846 Frc consts -- 0.5012 2.0911 1.2438 IR Inten -- 51.8064 5.3174 28.4450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.13 -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 -0.06 -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 0.10 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 14 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 15 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 16 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 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 0.02 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 -- 893.4655 897.8550 945.4763 Red. masses -- 4.4098 1.6062 1.5382 Frc consts -- 2.0741 0.7629 0.8102 IR Inten -- 84.0225 16.9404 6.3102 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 -0.06 -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 0.06 -0.17 -0.29 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 8 1 0.21 0.10 -0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 9 1 0.25 -0.07 -0.10 -0.22 0.00 0.42 -0.10 0.04 0.12 10 6 -0.06 -0.11 -0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 11 6 -0.10 0.07 -0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 12 1 -0.03 0.13 0.34 0.31 0.04 -0.53 -0.08 -0.09 0.02 13 1 0.08 -0.06 0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 14 1 0.14 0.12 -0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 15 1 0.05 -0.10 -0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 16 1 -0.03 0.09 -0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 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 -- 955.6154 962.5798 985.6939 Red. masses -- 1.5446 1.5124 1.6818 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0127 1.4728 3.7774 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 0.34 0.14 0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 8 1 -0.10 0.15 0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 0.21 -0.06 -0.16 -0.23 -0.03 0.55 0.13 0.01 -0.27 10 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 0.02 0.08 0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 -0.10 0.11 0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 15 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 16 1 -0.31 -0.04 -0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 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 -- 1040.5709 1058.0270 1106.3646 Red. masses -- 1.3834 1.2669 1.7929 Frc consts -- 0.8826 0.8356 1.2930 IR Inten -- 122.4991 19.8553 4.0100 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 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 8 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 15 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 16 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.03 -0.06 -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 -- 1166.9160 1178.6505 1194.4426 Red. masses -- 1.3695 11.5916 1.0587 Frc consts -- 1.0988 9.4878 0.8900 IR Inten -- 11.9314 266.7327 1.8183 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 -0.02 -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 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 8 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 14 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 15 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 16 1 0.18 0.01 0.07 -0.03 -0.01 -0.26 -0.02 -0.01 0.00 17 16 0.01 -0.01 0.00 0.30 -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 -- 1271.4407 1301.9080 1322.5753 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0075 27.1173 23.0441 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 0.02 -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 0.00 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 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 8 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 10 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 12 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 14 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 15 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 16 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 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 37 38 39 A A A Frequencies -- 1359.6560 1382.1678 1448.0781 Red. masses -- 1.9051 1.9545 6.5205 Frc consts -- 2.0751 2.1999 8.0559 IR Inten -- 7.1907 14.5353 16.7566 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 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 15 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 16 1 -0.11 -0.08 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 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 -- 1572.6891 1651.0534 1658.7398 Red. masses -- 8.3353 9.6255 9.8552 Frc consts -- 12.1467 15.4595 15.9761 IR Inten -- 140.3716 98.4127 18.1093 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 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 15 1 -0.22 0.06 0.05 0.19 -0.06 0.08 0.06 -0.02 0.03 16 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 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 -- 1734.1971 2707.7365 2709.8936 Red. masses -- 9.6139 1.0962 1.0939 Frc consts -- 17.0352 4.7355 4.7330 IR Inten -- 48.6932 34.7362 63.7072 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 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 8 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 11 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 12 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.02 -0.01 -0.01 0.07 0.06 0.07 0.49 0.40 0.53 15 1 -0.01 -0.01 0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 16 1 0.00 -0.02 0.00 -0.02 0.08 0.00 -0.16 0.52 -0.03 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 -- 2743.8939 2746.8332 2756.4920 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5887 50.2068 71.8235 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 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 15 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 16 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 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 -- 2761.2123 2765.5615 2776.0261 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7896 IR Inten -- 225.1626 209.3416 112.1521 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 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 15 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 16 1 -0.03 0.11 0.00 0.06 -0.22 0.00 -0.19 0.76 -0.01 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 897.262522612.394453049.03260 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 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 0.03315 0.02841 Rotational constants (GHZ): 2.01139 0.69084 0.59191 1 imaginary frequencies ignored. Zero-point vibrational energy 346298.2 (Joules/Mol) 82.76726 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.94 138.12 155.04 227.71 314.09 (Kelvin) 344.33 419.73 437.29 500.72 603.82 628.09 644.94 704.13 803.15 1018.03 1025.35 1075.42 1170.87 1183.21 1230.85 1285.50 1291.81 1360.33 1374.92 1384.94 1418.19 1497.15 1522.26 1591.81 1678.93 1695.81 1718.53 1829.32 1873.15 1902.89 1956.24 1988.63 2083.46 2262.75 2375.49 2386.55 2495.12 3895.82 3898.93 3947.85 3952.08 3965.97 3972.76 3979.02 3994.08 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095802 Sum of electronic and zero-point Energies= 0.128170 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.224 99.484 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 27.871 Vibration 1 0.597 1.970 4.270 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.427 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 0.859531D-44 -44.065738 -101.465113 Total V=0 0.400878D+17 16.603012 38.229848 Vib (Bot) 0.104916D-57 -57.979159 -133.501948 Vib (Bot) 1 0.312701D+01 0.495130 1.140078 Vib (Bot) 2 0.213951D+01 0.330315 0.760579 Vib (Bot) 3 0.190151D+01 0.279099 0.642650 Vib (Bot) 4 0.127805D+01 0.106546 0.245332 Vib (Bot) 5 0.906738D+00 -0.042518 -0.097901 Vib (Bot) 6 0.819562D+00 -0.086418 -0.198986 Vib (Bot) 7 0.654909D+00 -0.183819 -0.423259 Vib (Bot) 8 0.624336D+00 -0.204581 -0.471066 Vib (Bot) 9 0.530820D+00 -0.275052 -0.633331 Vib (Bot) 10 0.418497D+00 -0.378308 -0.871087 Vib (Bot) 11 0.397083D+00 -0.401119 -0.923611 Vib (Bot) 12 0.383108D+00 -0.416678 -0.959437 Vib (Bot) 13 0.338980D+00 -0.469826 -1.081815 Vib (Bot) 14 0.278907D+00 -0.554541 -1.276877 Vib (V=0) 0.489318D+03 2.689591 6.193013 Vib (V=0) 1 0.366674D+01 0.564280 1.299302 Vib (V=0) 2 0.269716D+01 0.430907 0.992200 Vib (V=0) 3 0.246615D+01 0.392020 0.902659 Vib (V=0) 4 0.187237D+01 0.272392 0.627205 Vib (V=0) 5 0.153546D+01 0.186238 0.428829 Vib (V=0) 6 0.146004D+01 0.164365 0.378465 Vib (V=0) 7 0.132396D+01 0.121874 0.280625 Vib (V=0) 8 0.129987D+01 0.113901 0.262266 Vib (V=0) 9 0.122923D+01 0.089632 0.206385 Vib (V=0) 10 0.115203D+01 0.061463 0.141523 Vib (V=0) 11 0.113849D+01 0.056331 0.129706 Vib (V=0) 12 0.112990D+01 0.053039 0.122128 Vib (V=0) 13 0.110408D+01 0.042999 0.099008 Vib (V=0) 14 0.107253D+01 0.030409 0.070019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956988D+06 5.980907 13.771546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016168 0.000008799 -0.000009627 2 6 0.000010219 -0.000015611 0.000008063 3 6 -0.000009489 -0.000000364 -0.000007433 4 6 -0.000009517 0.000003993 -0.000003030 5 6 0.000015867 0.000010387 0.000007554 6 6 -0.000019778 -0.000003284 -0.000003442 7 1 0.000000761 0.000000545 -0.000015040 8 1 -0.000002132 0.000000448 0.000004233 9 1 0.000001382 -0.000000931 -0.000002727 10 6 0.000005326 0.000006555 0.000023898 11 6 0.000002715 -0.000008061 -0.000017056 12 1 0.000003151 -0.000000194 -0.000009543 13 1 -0.000000602 0.000000186 -0.000000236 14 1 0.000004067 0.000009353 0.000012415 15 1 0.000010069 -0.000012629 -0.000006883 16 1 0.000007534 -0.000002463 0.000009786 17 16 0.000000370 -0.000030608 0.000008105 18 8 0.000031338 0.000057300 0.000005267 19 8 -0.000035115 -0.000023423 -0.000004305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057300 RMS 0.000013970 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060156 RMS 0.000009423 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 --- -0.02667 0.00293 0.00636 0.00849 0.01084 Eigenvalues --- 0.01255 0.01590 0.01882 0.02046 0.02171 Eigenvalues --- 0.02279 0.02373 0.02423 0.02886 0.03047 Eigenvalues --- 0.03226 0.03927 0.04592 0.04706 0.05516 Eigenvalues --- 0.05719 0.05926 0.06532 0.07015 0.10319 Eigenvalues --- 0.10940 0.11006 0.11114 0.11245 0.14342 Eigenvalues --- 0.14807 0.15019 0.16420 0.25914 0.25979 Eigenvalues --- 0.26167 0.26246 0.27269 0.27555 0.27791 Eigenvalues --- 0.28035 0.32282 0.36418 0.39745 0.42079 Eigenvalues --- 0.44615 0.51103 0.61543 0.63325 0.64075 Eigenvalues --- 0.70792 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D27 D18 1 0.71383 0.48721 0.21627 -0.19368 0.18177 D30 A24 R19 A29 R7 1 -0.16435 -0.14206 -0.10588 -0.09733 -0.08540 Angle between quadratic step and forces= 71.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044839 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55905 -0.00002 0.00000 -0.00003 -0.00003 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 -0.00001 0.00000 -0.00001 -0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75786 -0.00001 0.00000 -0.00001 -0.00001 2.75785 R7 2.58994 -0.00002 0.00000 -0.00001 -0.00001 2.58993 R8 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.59242 -0.00001 0.00000 -0.00002 -0.00002 2.59240 R10 2.55921 -0.00002 0.00000 -0.00004 -0.00004 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 2.04808 0.00000 0.00000 -0.00003 -0.00003 2.04805 R14 2.04829 0.00000 0.00000 0.00002 0.00002 2.04830 R15 3.92623 0.00000 0.00000 -0.00021 -0.00021 3.92602 R16 2.05052 -0.00001 0.00000 -0.00003 -0.00003 2.05049 R17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R18 4.43888 0.00000 0.00000 0.00034 0.00034 4.43921 R19 2.74740 0.00006 0.00000 0.00013 0.00013 2.74753 R20 2.69821 0.00004 0.00000 0.00007 0.00007 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 -0.00001 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A6 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10296 0.00000 0.00000 0.00003 0.00003 2.10299 A9 2.11020 0.00000 0.00000 -0.00004 -0.00004 2.11016 A10 2.05099 0.00000 0.00000 -0.00001 -0.00001 2.05097 A11 2.12250 0.00001 0.00000 0.00002 0.00002 2.12252 A12 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A13 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A14 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13107 0.00001 0.00000 0.00014 0.00014 2.13122 A20 2.16463 -0.00002 0.00000 -0.00025 -0.00025 2.16438 A21 1.67320 0.00000 0.00000 -0.00015 -0.00015 1.67305 A22 1.97817 0.00000 0.00000 0.00005 0.00005 1.97823 A23 1.72897 0.00000 0.00000 0.00006 0.00006 1.72903 A24 1.43245 0.00001 0.00000 0.00043 0.00043 1.43289 A25 2.14666 0.00000 0.00000 -0.00001 -0.00001 2.14664 A26 2.12646 0.00000 0.00000 -0.00008 -0.00008 2.12638 A27 1.71898 0.00000 0.00000 0.00004 0.00004 1.71902 A28 1.94778 0.00001 0.00000 0.00019 0.00019 1.94797 A29 1.50511 -0.00001 0.00000 -0.00038 -0.00038 1.50473 A30 1.81116 0.00000 0.00000 0.00007 0.00007 1.81122 A31 1.68586 -0.00001 0.00000 0.00001 0.00001 1.68587 A32 1.73565 0.00000 0.00000 -0.00005 -0.00005 1.73560 A33 2.24689 0.00001 0.00000 0.00008 0.00008 2.24697 A34 2.12833 -0.00001 0.00000 -0.00010 -0.00010 2.12823 D1 -0.02074 0.00000 0.00000 0.00032 0.00032 -0.02043 D2 3.13252 0.00000 0.00000 0.00028 0.00028 3.13280 D3 3.12290 0.00000 0.00000 0.00029 0.00029 3.12319 D4 -0.00702 0.00000 0.00000 0.00025 0.00025 -0.00677 D5 -0.00461 0.00000 0.00000 -0.00024 -0.00024 -0.00484 D6 3.13793 0.00000 0.00000 -0.00034 -0.00034 3.13759 D7 3.13502 0.00000 0.00000 -0.00021 -0.00021 3.13481 D8 -0.00563 0.00000 0.00000 -0.00031 -0.00031 -0.00595 D9 0.02945 0.00000 0.00000 0.00008 0.00008 0.02953 D10 3.03857 0.00000 0.00000 -0.00005 -0.00005 3.03852 D11 -3.12333 0.00000 0.00000 0.00012 0.00012 -3.12322 D12 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D13 -0.01354 0.00000 0.00000 -0.00053 -0.00053 -0.01407 D14 3.00477 0.00000 0.00000 -0.00050 -0.00050 3.00427 D15 -3.02208 -0.00001 0.00000 -0.00041 -0.00041 -3.02249 D16 -0.00377 0.00000 0.00000 -0.00038 -0.00038 -0.00415 D17 -0.10212 0.00001 0.00000 0.00061 0.00061 -0.10151 D18 2.88339 -0.00001 0.00000 0.00020 0.00020 2.88359 D19 -1.92704 0.00000 0.00000 0.00061 0.00061 -1.92643 D20 2.90332 0.00001 0.00000 0.00048 0.00048 2.90380 D21 -0.39435 0.00000 0.00000 0.00007 0.00007 -0.39428 D22 1.07841 0.00001 0.00000 0.00048 0.00048 1.07889 D23 -0.01067 0.00001 0.00000 0.00063 0.00063 -0.01004 D24 -3.13284 0.00001 0.00000 0.00073 0.00073 -3.13211 D25 -3.03042 0.00000 0.00000 0.00060 0.00060 -3.02983 D26 0.13060 0.00000 0.00000 0.00070 0.00070 0.13130 D27 0.49633 -0.00001 0.00000 -0.00010 -0.00010 0.49622 D28 -3.04854 0.00000 0.00000 0.00025 0.00025 -3.04830 D29 -1.09227 0.00000 0.00000 0.00033 0.00033 -1.09194 D30 -2.77218 -0.00001 0.00000 -0.00007 -0.00007 -2.77225 D31 -0.03387 0.00000 0.00000 0.00028 0.00028 -0.03359 D32 1.92241 0.00000 0.00000 0.00036 0.00036 1.92277 D33 0.02038 0.00000 0.00000 -0.00025 -0.00025 0.02013 D34 -3.12220 0.00000 0.00000 -0.00014 -0.00014 -3.12234 D35 -3.14149 0.00000 0.00000 -0.00036 -0.00036 3.14134 D36 -0.00088 0.00000 0.00000 -0.00025 -0.00025 -0.00113 D37 -0.98780 0.00000 0.00000 -0.00065 -0.00065 -0.98845 D38 3.13338 -0.00001 0.00000 -0.00078 -0.00078 3.13261 D39 1.16968 -0.00001 0.00000 -0.00088 -0.00088 1.16881 D40 0.88456 -0.00001 0.00000 -0.00043 -0.00043 0.88413 D41 -3.10993 0.00000 0.00000 -0.00036 -0.00036 -3.11029 D42 -1.25900 0.00000 0.00000 -0.00037 -0.00037 -1.25937 D43 1.02969 0.00001 0.00000 -0.00030 -0.00030 1.02939 D44 3.08114 -0.00001 0.00000 -0.00048 -0.00048 3.08066 D45 -0.91335 0.00000 0.00000 -0.00041 -0.00041 -0.91376 D46 0.05922 0.00000 0.00000 0.00056 0.00056 0.05978 D47 -1.82100 0.00000 0.00000 0.00059 0.00059 -1.82042 Item Value Threshold Converged? 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 21:11:40 2017.