Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040920/Gau-56043.inp" -scrdir="/home/scan-user-1/run/10040920/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 56045. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.485651.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.35864 -1.41238 -0.549 C 0.46035 -0.30535 -0.85987 C 0.7986 1.01324 -0.32794 C 2.00505 1.13367 0.48821 C 2.81026 0.07307 0.72767 C 2.4757 -1.23229 0.19507 H 1.09096 -2.39359 -0.94091 H 2.23233 2.12151 0.89021 H 3.71561 0.16179 1.32467 H 3.1505 -2.05871 0.41964 O -1.78052 1.13233 0.50419 C -0.73765 -0.5379 -1.50181 H -1.25924 0.2423 -2.05014 H -0.9937 -1.53018 -1.85979 C -0.0479 2.07408 -0.47107 H -0.85435 2.1189 -1.19388 H 0.07945 2.99557 0.08354 O -1.82148 -1.40194 1.10503 S -2.06773 -0.27109 0.26533 Add virtual bond connecting atoms C12 and S19 Dist= 4.21D+00. Add virtual bond connecting atoms C15 and O11 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3542 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3789 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4616 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3647 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.353 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.449 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.2 calculate D2E/DX2 analytically ! ! R14 R(11,16) 2.1713 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4523 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0855 calculate D2E/DX2 analytically ! ! R18 R(12,19) 2.2278 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0839 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.083 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4299 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5998 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0778 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3224 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6761 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4041 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.5114 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9449 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 121.3049 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.4327 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.7019 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9077 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3886 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.247 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8961 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.855 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8118 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5261 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6613 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 119.7688 calculate D2E/DX2 analytically ! ! A20 A(16,11,19) 113.254 calculate D2E/DX2 analytically ! ! A21 A(2,12,13) 122.0536 calculate D2E/DX2 analytically ! ! A22 A(2,12,14) 120.8386 calculate D2E/DX2 analytically ! ! A23 A(2,12,19) 97.4251 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 112.1231 calculate D2E/DX2 analytically ! ! A25 A(13,12,19) 91.5871 calculate D2E/DX2 analytically ! ! A26 A(14,12,19) 103.311 calculate D2E/DX2 analytically ! ! A27 A(3,15,11) 96.2726 calculate D2E/DX2 analytically ! ! A28 A(3,15,16) 124.3045 calculate D2E/DX2 analytically ! ! A29 A(3,15,17) 122.3268 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 103.2864 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 113.1912 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 97.3614 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 129.3171 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 105.5624 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.6008 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -173.377 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.3107 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 6.5346 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8563 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4803 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.0516 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.6118 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5286 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -174.0836 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 172.1628 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) -1.3922 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -158.2367 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) -5.1935 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 105.1851 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 29.2688 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -177.688 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -67.3094 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.4759 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.005 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 175.0896 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -5.3914 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) 56.8918 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -18.2136 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) 166.9618 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) -116.5043 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) 168.3903 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) -6.4343 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.2741 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.2375 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.2283 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.2601 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0903 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5858 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.599 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0771 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,3) -39.5286 calculate D2E/DX2 analytically ! ! D38 D(19,11,15,17) -164.8892 calculate D2E/DX2 analytically ! ! D39 D(15,11,19,12) -14.3061 calculate D2E/DX2 analytically ! ! D40 D(15,11,19,18) 102.789 calculate D2E/DX2 analytically ! ! D41 D(16,11,19,12) 17.0428 calculate D2E/DX2 analytically ! ! D42 D(16,11,19,18) 134.138 calculate D2E/DX2 analytically ! ! D43 D(2,12,19,11) 64.2068 calculate D2E/DX2 analytically ! ! D44 D(2,12,19,18) -70.1537 calculate D2E/DX2 analytically ! ! D45 D(13,12,19,11) -58.41 calculate D2E/DX2 analytically ! ! D46 D(13,12,19,18) 167.2295 calculate D2E/DX2 analytically ! ! D47 D(14,12,19,11) -171.5948 calculate D2E/DX2 analytically ! ! D48 D(14,12,19,18) 54.0447 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 1.358636 -1.412382 -0.549000 2 6 0 0.460345 -0.305351 -0.859866 3 6 0 0.798597 1.013237 -0.327944 4 6 0 2.005047 1.133669 0.488211 5 6 0 2.810256 0.073074 0.727674 6 6 0 2.475704 -1.232287 0.195070 7 1 0 1.090964 -2.393590 -0.940908 8 1 0 2.232329 2.121514 0.890207 9 1 0 3.715606 0.161790 1.324668 10 1 0 3.150498 -2.058713 0.419635 11 8 0 -1.780524 1.132329 0.504193 12 6 0 -0.737653 -0.537901 -1.501810 13 1 0 -1.259238 0.242298 -2.050142 14 1 0 -0.993699 -1.530184 -1.859785 15 6 0 -0.047904 2.074078 -0.471068 16 1 0 -0.854350 2.118904 -1.193880 17 1 0 0.079452 2.995569 0.083542 18 8 0 -1.821482 -1.401944 1.105034 19 16 0 -2.067731 -0.271093 0.265328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459137 0.000000 3 C 2.499227 1.461516 0.000000 4 C 2.824187 2.504834 1.461552 0.000000 5 C 2.437966 2.861044 2.458660 1.352984 0.000000 6 C 1.354221 2.456374 2.851072 2.430061 1.448986 7 H 1.089958 2.182886 3.473856 3.914011 3.438686 8 H 3.914470 3.477407 2.183519 1.090457 2.134601 9 H 3.397640 3.948054 3.459050 2.137808 1.088086 10 H 2.137000 3.456635 3.940455 3.392354 2.180635 11 O 4.176014 2.991500 2.712656 3.785605 4.716697 12 C 2.463126 1.378902 2.478720 3.778456 4.234566 13 H 3.441607 2.161861 2.791952 4.230051 4.930079 14 H 2.695462 2.148092 3.468119 4.647760 4.871905 15 C 3.760297 2.463973 1.364710 2.453404 3.689184 16 H 4.217008 2.777949 2.169004 3.460675 4.615964 17 H 4.633190 3.454153 2.148518 2.708938 4.051318 18 O 3.584562 3.204697 3.840747 4.631644 4.875559 19 S 3.702116 2.767382 3.196453 4.313995 4.911921 6 7 8 9 10 6 C 0.000000 7 H 2.134614 0.000000 8 H 3.433719 5.004184 0.000000 9 H 2.181009 4.307151 2.495874 0.000000 10 H 1.090301 2.490964 4.305667 2.463547 0.000000 11 O 4.878775 4.771359 4.150962 5.641150 5.874085 12 C 3.699627 2.664964 4.649196 5.320720 4.595926 13 H 4.600562 3.701588 4.936410 6.012063 5.553397 14 H 4.043257 2.436314 5.595052 5.931363 4.759146 15 C 4.212409 4.634418 2.656084 4.587540 5.301235 16 H 4.924320 4.920452 3.724381 5.572959 6.007888 17 H 4.860990 5.578144 2.459585 4.774130 5.923685 18 O 4.395751 3.694805 5.375341 5.757851 5.061788 19 S 4.644527 3.992161 4.960399 5.895471 5.518089 11 12 13 14 15 11 O 0.000000 12 C 2.810924 0.000000 13 H 2.754727 1.086936 0.000000 14 H 3.646431 1.085510 1.802343 0.000000 15 C 2.199999 2.891473 2.704852 3.976653 0.000000 16 H 2.171308 2.677135 2.102087 3.711966 1.083892 17 H 2.666106 3.958082 3.731648 5.040894 1.083032 18 O 2.604847 2.952438 3.602053 3.080880 4.208611 19 S 1.452287 2.227795 2.505720 2.693503 3.181479 16 17 18 19 16 H 0.000000 17 H 1.808960 0.000000 18 O 4.314710 4.898481 0.000000 19 S 3.051830 3.913377 1.429884 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358636 -1.412382 0.549000 2 6 0 -0.460345 -0.305351 0.859866 3 6 0 -0.798597 1.013237 0.327944 4 6 0 -2.005047 1.133669 -0.488211 5 6 0 -2.810256 0.073074 -0.727674 6 6 0 -2.475704 -1.232287 -0.195070 7 1 0 -1.090964 -2.393590 0.940908 8 1 0 -2.232329 2.121514 -0.890207 9 1 0 -3.715606 0.161789 -1.324668 10 1 0 -3.150498 -2.058713 -0.419635 11 8 0 1.780524 1.132329 -0.504193 12 6 0 0.737653 -0.537901 1.501810 13 1 0 1.259238 0.242298 2.050142 14 1 0 0.993699 -1.530184 1.859785 15 6 0 0.047904 2.074078 0.471068 16 1 0 0.854350 2.118904 1.193880 17 1 0 -0.079453 2.995569 -0.083542 18 8 0 1.821482 -1.401944 -1.105034 19 16 0 2.067731 -0.271093 -0.265328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6711434 0.8140225 0.6823735 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0719535762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472068580677E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=9.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.86D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.11D-07 Max=5.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.54D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.74D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16357 -1.09877 -1.07493 -1.01827 -0.99289 Alpha occ. eigenvalues -- -0.90578 -0.84934 -0.77583 -0.74484 -0.71241 Alpha occ. eigenvalues -- -0.63514 -0.61258 -0.59379 -0.56204 -0.53961 Alpha occ. eigenvalues -- -0.53444 -0.52944 -0.51525 -0.51021 -0.49820 Alpha occ. eigenvalues -- -0.47956 -0.45585 -0.43630 -0.43379 -0.42042 Alpha occ. eigenvalues -- -0.40270 -0.38173 -0.34357 -0.30884 Alpha virt. eigenvalues -- -0.04226 -0.00262 0.02534 0.03040 0.04653 Alpha virt. eigenvalues -- 0.09099 0.10530 0.13764 0.14011 0.15493 Alpha virt. eigenvalues -- 0.16624 0.17734 0.18483 0.19135 0.20376 Alpha virt. eigenvalues -- 0.20548 0.21089 0.21254 0.21302 0.22053 Alpha virt. eigenvalues -- 0.22198 0.22422 0.22961 0.28704 0.29608 Alpha virt. eigenvalues -- 0.30297 0.30666 0.33836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.242861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808841 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083961 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204877 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836522 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856307 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.664133 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.531124 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.822768 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823710 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.119008 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844669 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851665 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.641026 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.789490 Mulliken charges: 1 1 C -0.242861 2 C 0.191159 3 C -0.123063 4 C -0.083961 5 C -0.204877 6 C -0.055740 7 H 0.163478 8 H 0.145273 9 H 0.154492 10 H 0.143693 11 O -0.664133 12 C -0.531124 13 H 0.177232 14 H 0.176290 15 C -0.119008 16 H 0.155331 17 H 0.148335 18 O -0.641026 19 S 1.210510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079383 2 C 0.191159 3 C -0.123063 4 C 0.061313 5 C -0.050385 6 C 0.087952 11 O -0.664133 12 C -0.177602 15 C 0.184659 18 O -0.641026 19 S 1.210510 APT charges: 1 1 C -0.242861 2 C 0.191159 3 C -0.123063 4 C -0.083961 5 C -0.204877 6 C -0.055740 7 H 0.163478 8 H 0.145273 9 H 0.154492 10 H 0.143693 11 O -0.664133 12 C -0.531124 13 H 0.177232 14 H 0.176290 15 C -0.119008 16 H 0.155331 17 H 0.148335 18 O -0.641026 19 S 1.210510 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079383 2 C 0.191159 3 C -0.123063 4 C 0.061313 5 C -0.050385 6 C 0.087952 11 O -0.664133 12 C -0.177602 15 C 0.184659 18 O -0.641026 19 S 1.210510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8968 Y= 1.3297 Z= 2.8254 Tot= 3.2489 N-N= 3.410719535762D+02 E-N=-6.107175909201D+02 KE=-3.437561558880D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.947 5.122 125.930 17.911 1.078 48.379 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 -0.000069361 0.000024927 -0.000050838 2 6 -0.000099883 -0.000022862 0.000024821 3 6 -0.000102394 -0.000044391 -0.000041466 4 6 0.000024472 0.000055152 0.000001454 5 6 0.000002634 -0.000066653 -0.000018697 6 6 0.000067030 0.000012353 0.000048851 7 1 0.000026243 -0.000017637 -0.000003688 8 1 0.000004797 0.000007341 0.000005017 9 1 0.000005227 0.000017873 0.000017048 10 1 -0.000018146 -0.000001895 -0.000012579 11 8 0.001255001 0.000722314 -0.000696175 12 6 0.003644521 -0.000727616 -0.004765472 13 1 0.000005031 0.000009999 0.000028187 14 1 0.000035904 0.000001686 0.000012475 15 6 -0.001162023 -0.000701805 0.000727523 16 1 -0.000037760 0.000003547 0.000020534 17 1 -0.000025854 -0.000000638 -0.000021298 18 8 0.000000494 -0.000008135 -0.000010838 19 16 -0.003555931 0.000736443 0.004735139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765472 RMS 0.001163331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005409299 RMS 0.000574473 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01792 0.00296 0.00572 0.00829 0.01047 Eigenvalues --- 0.01240 0.01407 0.01598 0.01925 0.02065 Eigenvalues --- 0.02154 0.02301 0.02361 0.02809 0.03002 Eigenvalues --- 0.03052 0.03178 0.04320 0.04646 0.05195 Eigenvalues --- 0.05783 0.06544 0.06659 0.08547 0.10338 Eigenvalues --- 0.10929 0.10999 0.11109 0.11190 0.13822 Eigenvalues --- 0.14782 0.14984 0.16460 0.23897 0.25936 Eigenvalues --- 0.26137 0.26229 0.27155 0.27277 0.27718 Eigenvalues --- 0.28010 0.32019 0.36576 0.39409 0.41815 Eigenvalues --- 0.44297 0.50613 0.60005 0.63532 0.64364 Eigenvalues --- 0.70912 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 -0.70160 -0.39662 -0.27535 -0.23823 0.20773 R14 D13 A30 A25 D18 1 -0.15698 0.15360 -0.10111 0.09840 0.09237 RFO step: Lambda0=8.942323203D-05 Lambda=-1.30885061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03456271 RMS(Int)= 0.00073684 Iteration 2 RMS(Cart)= 0.00070688 RMS(Int)= 0.00024273 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00024272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75737 -0.00001 0.00000 0.00294 0.00295 2.76032 R2 2.55911 0.00005 0.00000 -0.00065 -0.00067 2.55844 R3 2.05972 0.00001 0.00000 -0.00060 -0.00060 2.05913 R4 2.76187 0.00000 0.00000 -0.00099 -0.00076 2.76110 R5 2.60575 -0.00022 0.00000 -0.00937 -0.00931 2.59644 R6 2.76193 0.00005 0.00000 -0.00254 -0.00253 2.75941 R7 2.57893 0.00009 0.00000 0.00478 0.00493 2.58386 R8 2.55677 0.00004 0.00000 0.00067 0.00066 2.55743 R9 2.06066 0.00001 0.00000 -0.00014 -0.00014 2.06052 R10 2.73819 -0.00002 0.00000 -0.00016 -0.00018 2.73801 R11 2.05618 0.00002 0.00000 -0.00039 -0.00039 2.05579 R12 2.06037 -0.00001 0.00000 -0.00030 -0.00030 2.06007 R13 4.15740 -0.00097 0.00000 -0.15799 -0.15813 3.99926 R14 4.10318 -0.00012 0.00000 -0.01974 -0.01970 4.08348 R15 2.74442 0.00008 0.00000 -0.00212 -0.00230 2.74212 R16 2.05401 -0.00001 0.00000 -0.00569 -0.00569 2.04832 R17 2.05132 -0.00001 0.00000 -0.00530 -0.00530 2.04602 R18 4.20992 0.00541 0.00000 0.16117 0.16103 4.37095 R19 2.04826 0.00000 0.00000 0.00084 0.00105 2.04931 R20 2.04663 -0.00001 0.00000 0.00010 0.00010 2.04673 R21 2.70209 0.00000 0.00000 -0.00699 -0.00699 2.69510 A1 2.12232 0.00000 0.00000 0.00006 0.00010 2.12241 A2 2.04339 0.00003 0.00000 -0.00080 -0.00082 2.04258 A3 2.11747 -0.00003 0.00000 0.00074 0.00072 2.11819 A4 2.05384 0.00001 0.00000 -0.00166 -0.00171 2.05213 A5 2.10145 0.00013 0.00000 0.00122 0.00108 2.10253 A6 2.12077 -0.00013 0.00000 0.00054 0.00074 2.12152 A7 2.05853 -0.00001 0.00000 0.00183 0.00176 2.06028 A8 2.11717 0.00017 0.00000 -0.00413 -0.00385 2.11332 A9 2.10195 -0.00016 0.00000 0.00132 0.00108 2.10302 A10 2.12410 0.00000 0.00000 -0.00024 -0.00019 2.12390 A11 2.04042 0.00000 0.00000 0.00062 0.00060 2.04103 A12 2.11863 0.00000 0.00000 -0.00040 -0.00042 2.11821 A13 2.09871 0.00000 0.00000 -0.00020 -0.00020 2.09851 A14 2.12749 -0.00002 0.00000 -0.00012 -0.00012 2.12737 A15 2.05696 0.00002 0.00000 0.00033 0.00033 2.05729 A16 2.10856 0.00000 0.00000 0.00013 0.00014 2.10870 A17 2.12103 -0.00002 0.00000 0.00001 0.00001 2.12104 A18 2.05358 0.00002 0.00000 -0.00015 -0.00015 2.05343 A19 2.09036 0.00042 0.00000 0.02526 0.02473 2.11509 A20 1.97666 0.00027 0.00000 0.00918 0.00983 1.98649 A21 2.13024 0.00001 0.00000 0.01274 0.01121 2.14145 A22 2.10903 0.00006 0.00000 0.00968 0.00920 2.11823 A23 1.70039 -0.00049 0.00000 -0.03185 -0.03140 1.66899 A24 1.95692 -0.00001 0.00000 0.00645 0.00594 1.96286 A25 1.59850 -0.00008 0.00000 -0.04174 -0.04158 1.55692 A26 1.80312 0.00045 0.00000 0.00898 0.00895 1.81207 A27 1.68027 0.00044 0.00000 0.01920 0.01946 1.69973 A28 2.16952 -0.00008 0.00000 -0.00365 -0.00393 2.16559 A29 2.13501 0.00002 0.00000 -0.00111 -0.00123 2.13378 A30 1.80269 -0.00060 0.00000 -0.05001 -0.05025 1.75244 A31 1.97556 0.00004 0.00000 0.00221 0.00208 1.97764 A32 1.69928 -0.00062 0.00000 -0.01872 -0.01894 1.68034 A33 2.25701 0.00017 0.00000 0.01786 0.01774 2.27475 A34 1.84241 0.00019 0.00000 -0.00464 -0.00431 1.83810 D1 -0.01049 -0.00011 0.00000 0.00575 0.00574 -0.00475 D2 -3.02600 -0.00017 0.00000 0.00484 0.00472 -3.02128 D3 3.12956 -0.00003 0.00000 0.00838 0.00839 3.13795 D4 0.11405 -0.00009 0.00000 0.00747 0.00737 0.12142 D5 0.01494 -0.00001 0.00000 -0.00001 -0.00004 0.01491 D6 -3.13252 0.00004 0.00000 0.00028 0.00028 -3.13224 D7 -3.12504 -0.00010 0.00000 -0.00275 -0.00280 -3.12784 D8 0.01068 -0.00004 0.00000 -0.00246 -0.00248 0.00819 D9 -0.00923 0.00019 0.00000 -0.00890 -0.00886 -0.01808 D10 -3.03833 0.00018 0.00000 0.00086 0.00086 -3.03747 D11 3.00481 0.00026 0.00000 -0.00793 -0.00781 2.99700 D12 -0.02430 0.00026 0.00000 0.00183 0.00191 -0.02239 D13 -2.76175 0.00005 0.00000 -0.03408 -0.03422 -2.79597 D14 -0.09064 0.00021 0.00000 0.04124 0.04135 -0.04929 D15 1.83583 0.00045 0.00000 0.03386 0.03391 1.86974 D16 0.51084 -0.00002 0.00000 -0.03486 -0.03510 0.47574 D17 -3.10124 0.00015 0.00000 0.04045 0.04047 -3.06077 D18 -1.17477 0.00039 0.00000 0.03307 0.03303 -1.14174 D19 0.02576 -0.00014 0.00000 0.00683 0.00678 0.03254 D20 -3.12423 -0.00006 0.00000 0.00481 0.00478 -3.11945 D21 3.05589 -0.00012 0.00000 -0.00321 -0.00321 3.05268 D22 -0.09410 -0.00004 0.00000 -0.00523 -0.00521 -0.09931 D23 0.99295 0.00067 0.00000 0.03729 0.03755 1.03050 D24 -0.31789 -0.00008 0.00000 -0.04800 -0.04788 -0.36576 D25 2.91403 0.00026 0.00000 -0.01108 -0.01095 2.90308 D26 -2.03338 0.00066 0.00000 0.04727 0.04747 -1.98591 D27 2.93897 -0.00009 0.00000 -0.03802 -0.03795 2.90101 D28 -0.11230 0.00025 0.00000 -0.00110 -0.00103 -0.11333 D29 -0.02224 0.00002 0.00000 -0.00109 -0.00106 -0.02330 D30 3.12828 0.00005 0.00000 -0.00210 -0.00208 3.12620 D31 3.12812 -0.00007 0.00000 0.00102 0.00103 3.12915 D32 -0.00454 -0.00003 0.00000 0.00001 0.00000 -0.00454 D33 0.00158 0.00006 0.00000 -0.00247 -0.00245 -0.00088 D34 -3.13436 0.00001 0.00000 -0.00275 -0.00276 -3.13712 D35 3.13459 0.00003 0.00000 -0.00150 -0.00147 3.13312 D36 -0.00135 -0.00002 0.00000 -0.00177 -0.00178 -0.00313 D37 -0.68991 0.00010 0.00000 -0.00594 -0.00606 -0.69597 D38 -2.87786 0.00009 0.00000 0.00331 0.00338 -2.87448 D39 -0.24969 0.00010 0.00000 0.00253 0.00282 -0.24687 D40 1.79401 -0.00014 0.00000 -0.01239 -0.01228 1.78173 D41 0.29745 0.00025 0.00000 0.01728 0.01703 0.31448 D42 2.34115 0.00001 0.00000 0.00235 0.00193 2.34308 D43 1.12062 -0.00005 0.00000 -0.00822 -0.00783 1.11279 D44 -1.22441 -0.00001 0.00000 -0.01669 -0.01635 -1.24076 D45 -1.01945 0.00001 0.00000 -0.01025 -0.01076 -1.03020 D46 2.91871 0.00005 0.00000 -0.01872 -0.01928 2.89943 D47 -2.99489 -0.00002 0.00000 -0.00688 -0.00686 -3.00175 D48 0.94326 0.00002 0.00000 -0.01535 -0.01538 0.92788 Item Value Threshold Converged? Maximum Force 0.005409 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.107991 0.001800 NO RMS Displacement 0.034694 0.001200 NO Predicted change in Energy=-6.563245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376898 -1.416909 -0.574996 2 6 0 0.468408 -0.314888 -0.881326 3 6 0 0.791485 1.000414 -0.333188 4 6 0 1.983844 1.122637 0.500822 5 6 0 2.797192 0.067181 0.737442 6 6 0 2.483305 -1.234373 0.183624 7 1 0 1.125592 -2.394543 -0.985359 8 1 0 2.196217 2.107479 0.917858 9 1 0 3.693892 0.157880 1.346690 10 1 0 3.165055 -2.055908 0.404310 11 8 0 -1.728404 1.181477 0.509347 12 6 0 -0.718330 -0.550800 -1.532329 13 1 0 -1.266222 0.227273 -2.051283 14 1 0 -0.987147 -1.543036 -1.872121 15 6 0 -0.068908 2.053942 -0.472325 16 1 0 -0.843259 2.110201 -1.229450 17 1 0 0.038586 2.967473 0.099497 18 8 0 -1.830226 -1.344798 1.162095 19 16 0 -2.063126 -0.217684 0.319850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460700 0.000000 3 C 2.498926 1.461113 0.000000 4 C 2.824015 2.504666 1.460215 0.000000 5 C 2.437673 2.861751 2.457647 1.353333 0.000000 6 C 1.353868 2.457515 2.850196 2.430138 1.448890 7 H 1.089643 2.183502 3.473138 3.913552 3.438368 8 H 3.914231 3.477103 2.182654 1.090383 2.134604 9 H 3.397249 3.948583 3.457719 2.137877 1.087879 10 H 2.136554 3.457732 3.939396 3.392304 2.180323 11 O 4.191696 2.999844 2.663173 3.712724 4.666337 12 C 2.461019 1.373975 2.474620 3.773041 4.229971 13 H 3.445119 2.161407 2.789938 4.228219 4.930917 14 H 2.699472 2.146780 3.464243 4.643647 4.870712 15 C 3.761343 2.463198 1.367317 2.455225 3.691243 16 H 4.218758 2.778978 2.169632 3.458559 4.614702 17 H 4.633446 3.452630 2.150208 2.710813 4.053217 18 O 3.648059 3.243455 3.822206 4.590495 4.856646 19 S 3.751355 2.803737 3.171597 4.266987 4.886535 6 7 8 9 10 6 C 0.000000 7 H 2.134456 0.000000 8 H 3.433583 5.003666 0.000000 9 H 2.180966 4.306911 2.495569 0.000000 10 H 1.090140 2.491036 4.305365 2.463454 0.000000 11 O 4.866305 4.813249 4.053025 5.581236 5.868359 12 C 3.696246 2.664323 4.643753 5.315890 4.593103 13 H 4.603278 3.705522 4.933503 6.012800 5.556893 14 H 4.045417 2.444397 5.589637 5.930092 4.762977 15 C 4.213914 4.634550 2.658244 4.589393 5.302628 16 H 4.924326 4.922264 3.721472 5.570799 6.007680 17 H 4.862019 5.577608 2.462656 4.776041 5.924700 18 O 4.424494 3.801366 5.309436 5.727826 5.102229 19 S 4.660714 4.075563 4.889376 5.859924 5.542570 11 12 13 14 15 11 O 0.000000 12 C 2.861725 0.000000 13 H 2.771451 1.083926 0.000000 14 H 3.693754 1.082706 1.801104 0.000000 15 C 2.116318 2.886181 2.695067 3.967473 0.000000 16 H 2.160885 2.681095 2.097552 3.712125 1.084447 17 H 2.545587 3.951458 3.719821 5.028329 1.083085 18 O 2.611228 3.021037 3.621506 3.155400 4.162331 19 S 1.451068 2.313009 2.540731 2.778314 3.124857 16 17 18 19 16 H 0.000000 17 H 1.810709 0.000000 18 O 4.316319 4.818428 0.000000 19 S 3.050813 3.822431 1.426185 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417026 -1.403092 0.544195 2 6 0 -0.484614 -0.330005 0.879954 3 6 0 -0.766572 1.001808 0.349270 4 6 0 -1.944358 1.168177 -0.497707 5 6 0 -2.781385 0.138056 -0.761806 6 6 0 -2.508335 -1.179868 -0.225335 7 1 0 -1.196326 -2.393335 0.941726 8 1 0 -2.125869 2.164722 -0.901299 9 1 0 -3.667394 0.261667 -1.380830 10 1 0 -3.208017 -1.979840 -0.468019 11 8 0 1.767968 1.130965 -0.458143 12 6 0 0.687033 -0.606942 1.542040 13 1 0 1.247885 0.148293 2.080520 14 1 0 0.925787 -1.611107 1.869000 15 6 0 0.118709 2.030340 0.516471 16 1 0 0.884257 2.054426 1.284183 17 1 0 0.042231 2.955361 -0.041704 18 8 0 1.813393 -1.386356 -1.150634 19 16 0 2.064115 -0.279244 -0.287241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584323 0.8122364 0.6887942 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1156750173 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= 0.999884 -0.011938 0.002968 0.008953 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539363969489E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9998 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 -0.000126231 0.000093241 -0.000093038 2 6 0.000664228 0.000204911 0.000457912 3 6 0.000406428 -0.000411107 -0.000078967 4 6 -0.000132841 0.000033484 -0.000088071 5 6 0.000040325 -0.000111082 0.000000125 6 6 0.000084364 0.000065889 0.000074901 7 1 0.000003900 0.000000038 -0.000008958 8 1 0.000003221 -0.000001352 -0.000002772 9 1 -0.000004943 -0.000001470 -0.000001376 10 1 -0.000000358 0.000001762 -0.000000386 11 8 0.000052688 0.000481034 0.000068525 12 6 -0.000056854 -0.000209702 -0.000757979 13 1 -0.000091663 0.000076965 -0.000107750 14 1 0.000092278 -0.000160390 -0.000203652 15 6 -0.000473978 0.000085547 0.000168236 16 1 0.000062066 0.000015958 -0.000074824 17 1 0.000122862 0.000121546 -0.000056863 18 8 -0.000016301 -0.000150693 0.000086375 19 16 -0.000629191 -0.000134578 0.000618564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757979 RMS 0.000237556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901237 RMS 0.000140405 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01754 0.00297 0.00574 0.00830 0.01048 Eigenvalues --- 0.01241 0.01388 0.01587 0.01919 0.02061 Eigenvalues --- 0.02154 0.02301 0.02362 0.02809 0.03004 Eigenvalues --- 0.03050 0.03180 0.04318 0.04625 0.05193 Eigenvalues --- 0.05780 0.06517 0.06614 0.08523 0.10338 Eigenvalues --- 0.10929 0.10990 0.11108 0.11186 0.13821 Eigenvalues --- 0.14782 0.14983 0.16459 0.23878 0.25936 Eigenvalues --- 0.26136 0.26228 0.27152 0.27275 0.27717 Eigenvalues --- 0.28010 0.32006 0.36562 0.39408 0.41812 Eigenvalues --- 0.44292 0.50610 0.59996 0.63517 0.64360 Eigenvalues --- 0.70909 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 -0.69296 -0.40801 -0.27277 -0.23680 0.21586 D13 R14 A25 A30 D18 1 0.16178 -0.15688 0.10234 -0.09653 0.09080 RFO step: Lambda0=2.708009360D-06 Lambda=-2.82302204D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513043 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76032 -0.00011 0.00000 -0.00019 -0.00019 2.76013 R2 2.55844 0.00008 0.00000 0.00026 0.00026 2.55870 R3 2.05913 0.00000 0.00000 -0.00007 -0.00007 2.05906 R4 2.76110 -0.00018 0.00000 -0.00131 -0.00131 2.75980 R5 2.59644 0.00066 0.00000 0.00055 0.00055 2.59698 R6 2.75941 -0.00010 0.00000 -0.00093 -0.00093 2.75848 R7 2.58386 0.00042 0.00000 0.00186 0.00187 2.58572 R8 2.55743 0.00006 0.00000 0.00041 0.00041 2.55784 R9 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06051 R10 2.73801 -0.00009 0.00000 -0.00042 -0.00042 2.73758 R11 2.05579 0.00000 0.00000 -0.00010 -0.00010 2.05569 R12 2.06007 0.00000 0.00000 -0.00005 -0.00005 2.06002 R13 3.99926 0.00006 0.00000 -0.02300 -0.02300 3.97626 R14 4.08348 0.00002 0.00000 -0.00141 -0.00141 4.08207 R15 2.74212 0.00048 0.00000 0.00119 0.00119 2.74331 R16 2.04832 0.00015 0.00000 -0.00033 -0.00033 2.04799 R17 2.04602 0.00019 0.00000 -0.00003 -0.00003 2.04599 R18 4.37095 0.00090 0.00000 0.02139 0.02139 4.39234 R19 2.04931 0.00001 0.00000 0.00014 0.00015 2.04945 R20 2.04673 0.00008 0.00000 0.00032 0.00032 2.04705 R21 2.69510 0.00017 0.00000 -0.00053 -0.00053 2.69456 A1 2.12241 0.00001 0.00000 -0.00008 -0.00008 2.12234 A2 2.04258 0.00000 0.00000 0.00011 0.00011 2.04269 A3 2.11819 0.00000 0.00000 -0.00004 -0.00004 2.11816 A4 2.05213 0.00002 0.00000 -0.00006 -0.00006 2.05207 A5 2.10253 -0.00001 0.00000 -0.00027 -0.00028 2.10225 A6 2.12152 -0.00001 0.00000 0.00052 0.00052 2.12203 A7 2.06028 0.00002 0.00000 0.00051 0.00050 2.06079 A8 2.11332 0.00000 0.00000 -0.00082 -0.00082 2.11251 A9 2.10302 -0.00002 0.00000 0.00014 0.00014 2.10316 A10 2.12390 0.00001 0.00000 -0.00012 -0.00012 2.12379 A11 2.04103 0.00000 0.00000 0.00033 0.00033 2.04136 A12 2.11821 -0.00001 0.00000 -0.00022 -0.00022 2.11799 A13 2.09851 -0.00004 0.00000 -0.00020 -0.00020 2.09830 A14 2.12737 0.00002 0.00000 -0.00004 -0.00004 2.12732 A15 2.05729 0.00002 0.00000 0.00025 0.00025 2.05753 A16 2.10870 -0.00003 0.00000 -0.00008 -0.00008 2.10862 A17 2.12104 0.00002 0.00000 -0.00007 -0.00007 2.12097 A18 2.05343 0.00001 0.00000 0.00015 0.00015 2.05358 A19 2.11509 0.00000 0.00000 0.00293 0.00292 2.11801 A20 1.98649 -0.00001 0.00000 0.00038 0.00039 1.98688 A21 2.14145 0.00000 0.00000 0.00158 0.00156 2.14301 A22 2.11823 -0.00003 0.00000 -0.00023 -0.00023 2.11800 A23 1.66899 0.00000 0.00000 -0.00335 -0.00334 1.66565 A24 1.96286 -0.00001 0.00000 0.00021 0.00021 1.96307 A25 1.55692 -0.00004 0.00000 -0.00595 -0.00595 1.55097 A26 1.81207 0.00017 0.00000 0.00537 0.00537 1.81744 A27 1.69973 0.00018 0.00000 0.00399 0.00400 1.70373 A28 2.16559 -0.00002 0.00000 -0.00124 -0.00126 2.16433 A29 2.13378 -0.00003 0.00000 -0.00075 -0.00076 2.13301 A30 1.75244 -0.00002 0.00000 -0.00433 -0.00433 1.74811 A31 1.97764 0.00003 0.00000 0.00088 0.00086 1.97850 A32 1.68034 -0.00010 0.00000 -0.00220 -0.00220 1.67814 A33 2.27475 0.00002 0.00000 0.00228 0.00227 2.27702 A34 1.83810 0.00007 0.00000 -0.00032 -0.00031 1.83779 D1 -0.00475 0.00000 0.00000 0.00173 0.00174 -0.00301 D2 -3.02128 -0.00004 0.00000 0.00007 0.00007 -3.02121 D3 3.13795 0.00001 0.00000 0.00212 0.00212 3.14007 D4 0.12142 -0.00003 0.00000 0.00045 0.00045 0.12188 D5 0.01491 -0.00001 0.00000 -0.00019 -0.00019 0.01472 D6 -3.13224 0.00000 0.00000 -0.00002 -0.00002 -3.13226 D7 -3.12784 -0.00002 0.00000 -0.00058 -0.00059 -3.12843 D8 0.00819 -0.00001 0.00000 -0.00041 -0.00042 0.00778 D9 -0.01808 0.00001 0.00000 -0.00239 -0.00239 -0.02047 D10 -3.03747 0.00000 0.00000 -0.00077 -0.00077 -3.03825 D11 2.99700 0.00005 0.00000 -0.00077 -0.00076 2.99624 D12 -0.02239 0.00004 0.00000 0.00085 0.00085 -0.02154 D13 -2.79597 0.00006 0.00000 -0.00221 -0.00221 -2.79818 D14 -0.04929 -0.00008 0.00000 0.00271 0.00271 -0.04658 D15 1.86974 0.00011 0.00000 0.00687 0.00687 1.87661 D16 0.47574 0.00001 0.00000 -0.00389 -0.00390 0.47184 D17 -3.06077 -0.00013 0.00000 0.00103 0.00102 -3.05975 D18 -1.14174 0.00006 0.00000 0.00519 0.00519 -1.13655 D19 0.03254 -0.00002 0.00000 0.00161 0.00161 0.03415 D20 -3.11945 -0.00001 0.00000 0.00129 0.00129 -3.11815 D21 3.05268 -0.00001 0.00000 -0.00006 -0.00006 3.05262 D22 -0.09931 0.00000 0.00000 -0.00038 -0.00038 -0.09968 D23 1.03050 0.00005 0.00000 0.00454 0.00454 1.03504 D24 -0.36576 -0.00005 0.00000 -0.00955 -0.00955 -0.37531 D25 2.90308 0.00015 0.00000 0.00176 0.00177 2.90485 D26 -1.98591 0.00004 0.00000 0.00617 0.00617 -1.97974 D27 2.90101 -0.00007 0.00000 -0.00792 -0.00792 2.89309 D28 -0.11333 0.00014 0.00000 0.00339 0.00339 -0.10993 D29 -0.02330 0.00001 0.00000 -0.00004 -0.00004 -0.02333 D30 3.12620 0.00001 0.00000 -0.00026 -0.00026 3.12594 D31 3.12915 0.00000 0.00000 0.00029 0.00029 3.12944 D32 -0.00454 0.00000 0.00000 0.00007 0.00007 -0.00447 D33 -0.00088 0.00000 0.00000 -0.00071 -0.00071 -0.00158 D34 -3.13712 -0.00001 0.00000 -0.00087 -0.00087 -3.13799 D35 3.13312 0.00001 0.00000 -0.00050 -0.00049 3.13263 D36 -0.00313 0.00000 0.00000 -0.00066 -0.00066 -0.00378 D37 -0.69597 0.00003 0.00000 -0.00160 -0.00161 -0.69758 D38 -2.87448 0.00001 0.00000 -0.00082 -0.00081 -2.87530 D39 -0.24687 -0.00002 0.00000 0.00155 0.00156 -0.24531 D40 1.78173 -0.00001 0.00000 0.00013 0.00013 1.78186 D41 0.31448 -0.00003 0.00000 0.00298 0.00296 0.31744 D42 2.34308 -0.00002 0.00000 0.00155 0.00154 2.34462 D43 1.11279 -0.00004 0.00000 -0.00255 -0.00254 1.11025 D44 -1.24076 -0.00004 0.00000 -0.00387 -0.00387 -1.24463 D45 -1.03020 -0.00003 0.00000 -0.00334 -0.00335 -1.03355 D46 2.89943 -0.00004 0.00000 -0.00466 -0.00468 2.89475 D47 -3.00175 -0.00003 0.00000 -0.00248 -0.00247 -3.00423 D48 0.92788 -0.00003 0.00000 -0.00380 -0.00380 0.92408 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.016176 0.001800 NO RMS Displacement 0.005132 0.001200 NO Predicted change in Energy=-1.278155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379877 -1.417246 -0.578527 2 6 0 0.469432 -0.316348 -0.882597 3 6 0 0.790585 0.997998 -0.332882 4 6 0 1.981053 1.120891 0.502866 5 6 0 2.796243 0.066349 0.738462 6 6 0 2.485480 -1.234327 0.181418 7 1 0 1.131137 -2.394252 -0.991841 8 1 0 2.191256 2.105229 0.922159 9 1 0 3.691953 0.157589 1.348991 10 1 0 3.168720 -2.055034 0.400450 11 8 0 -1.722439 1.189450 0.510291 12 6 0 -0.716586 -0.553397 -1.535108 13 1 0 -1.267990 0.223853 -2.051201 14 1 0 -0.983841 -1.545935 -1.875199 15 6 0 -0.072524 2.050686 -0.471277 16 1 0 -0.840927 2.108769 -1.234412 17 1 0 0.034595 2.964296 0.100805 18 8 0 -1.836404 -1.336238 1.170013 19 16 0 -2.064766 -0.209316 0.326748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460598 0.000000 3 C 2.498202 1.460422 0.000000 4 C 2.823644 2.504029 1.459723 0.000000 5 C 2.437542 2.861528 2.457318 1.353551 0.000000 6 C 1.354007 2.457492 2.849641 2.429985 1.448665 7 H 1.089605 2.183455 3.472400 3.913149 3.438180 8 H 3.913850 3.476472 2.182422 1.090373 2.134662 9 H 3.397223 3.948321 3.457299 2.138003 1.087826 10 H 2.136617 3.457658 3.938821 3.392277 2.180197 11 O 4.195802 3.001977 2.657609 3.704134 4.661749 12 C 2.460984 1.374264 2.474619 3.772776 4.230033 13 H 3.445747 2.162426 2.790994 4.228973 4.932040 14 H 2.699089 2.146892 3.463947 4.643032 4.870290 15 C 3.761320 2.462874 1.368306 2.455738 3.692003 16 H 4.218405 2.778850 2.169885 3.457977 4.614403 17 H 4.633486 3.452360 2.150798 2.710811 4.053567 18 O 3.661750 3.251193 3.822097 4.588632 4.859517 19 S 3.760875 2.810005 3.169503 4.262525 4.886196 6 7 8 9 10 6 C 0.000000 7 H 2.134527 0.000000 8 H 3.433351 5.003256 0.000000 9 H 2.180878 4.306873 2.495511 0.000000 10 H 1.090115 2.491041 4.305276 2.463574 0.000000 11 O 4.867180 4.821019 4.040458 5.575284 5.870450 12 C 3.696398 2.664202 4.643490 5.315895 4.593137 13 H 4.604282 3.705743 4.934250 6.013877 5.557726 14 H 4.045116 2.443992 5.589047 5.929624 4.762513 15 C 4.214345 4.634357 2.658823 4.590041 5.303066 16 H 4.924008 4.921897 3.720880 5.570285 6.007271 17 H 4.862281 5.577663 2.462480 4.776174 5.925049 18 O 4.434680 3.820904 5.303506 5.729422 5.114701 19 S 4.666531 4.089795 4.881122 5.858277 5.549909 11 12 13 14 15 11 O 0.000000 12 C 2.869306 0.000000 13 H 2.774913 1.083750 0.000000 14 H 3.703839 1.082690 1.801073 0.000000 15 C 2.104145 2.885793 2.694924 3.967011 0.000000 16 H 2.160139 2.681978 2.098198 3.713205 1.084524 17 H 2.530796 3.951538 3.719931 5.028319 1.083252 18 O 2.612914 3.030596 3.623975 3.169251 4.156484 19 S 1.451696 2.324325 2.545020 2.793478 3.116646 16 17 18 19 16 H 0.000000 17 H 1.811428 0.000000 18 O 4.317442 4.810243 0.000000 19 S 3.050986 3.811847 1.425902 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426626 -1.402100 0.541713 2 6 0 -0.489062 -0.334651 0.880641 3 6 0 -0.763211 0.998940 0.352238 4 6 0 -1.936741 1.173020 -0.498240 5 6 0 -2.778785 0.147766 -0.766412 6 6 0 -2.514731 -1.171997 -0.230566 7 1 0 -1.212903 -2.393797 0.939329 8 1 0 -2.111643 2.171020 -0.901127 9 1 0 -3.662064 0.277168 -1.388054 10 1 0 -3.218302 -1.967781 -0.475653 11 8 0 1.766856 1.132175 -0.450192 12 6 0 0.679461 -0.619163 1.545629 13 1 0 1.245484 0.131379 2.084906 14 1 0 0.912346 -1.625523 1.870010 15 6 0 0.128147 2.022793 0.523902 16 1 0 0.886244 2.043450 1.299179 17 1 0 0.056523 2.949998 -0.031612 18 8 0 1.816831 -1.382630 -1.157706 19 16 0 2.065256 -0.279370 -0.289201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576339 0.8109849 0.6889049 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0732799007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002191 0.000617 0.001156 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540795452849E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9998 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 -0.000020622 0.000014644 -0.000012191 2 6 0.000094976 0.000028637 0.000031671 3 6 0.000067609 -0.000100358 0.000004879 4 6 -0.000022762 0.000009044 -0.000023065 5 6 0.000008110 -0.000021971 -0.000000117 6 6 0.000013900 0.000013374 0.000011998 7 1 -0.000000828 -0.000000528 0.000001564 8 1 0.000000519 -0.000000440 -0.000000226 9 1 -0.000001075 -0.000000155 -0.000000469 10 1 -0.000000390 0.000000201 0.000000159 11 8 0.000016557 0.000115061 0.000009941 12 6 -0.000044370 -0.000014147 -0.000037262 13 1 0.000000825 0.000005775 -0.000020740 14 1 0.000032733 -0.000021425 -0.000051383 15 6 -0.000099594 0.000026032 0.000038570 16 1 0.000007605 0.000000536 -0.000011642 17 1 0.000025856 0.000026311 -0.000016090 18 8 -0.000001670 -0.000018739 0.000016499 19 16 -0.000077379 -0.000061853 0.000057903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115061 RMS 0.000036991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106829 RMS 0.000021959 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01731 0.00303 0.00582 0.00830 0.01048 Eigenvalues --- 0.01245 0.01362 0.01571 0.01902 0.02055 Eigenvalues --- 0.02155 0.02301 0.02363 0.02809 0.02994 Eigenvalues --- 0.03043 0.03175 0.04314 0.04597 0.05193 Eigenvalues --- 0.05776 0.06441 0.06587 0.08512 0.10336 Eigenvalues --- 0.10928 0.10986 0.11108 0.11185 0.13820 Eigenvalues --- 0.14782 0.14982 0.16459 0.23872 0.25936 Eigenvalues --- 0.26135 0.26228 0.27151 0.27274 0.27714 Eigenvalues --- 0.28010 0.31968 0.36512 0.39408 0.41801 Eigenvalues --- 0.44284 0.50602 0.59992 0.63481 0.64351 Eigenvalues --- 0.70906 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 0.68970 0.40973 0.27121 0.23707 -0.21939 D13 R14 A25 A30 D18 1 -0.16484 0.15872 -0.10462 0.09337 -0.09057 RFO step: Lambda0=8.157980784D-10 Lambda=-5.63735187D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059598 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76013 -0.00002 0.00000 -0.00001 -0.00001 2.76012 R2 2.55870 0.00001 0.00000 0.00003 0.00003 2.55873 R3 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R4 2.75980 -0.00004 0.00000 -0.00014 -0.00014 2.75965 R5 2.59698 0.00007 0.00000 0.00000 0.00000 2.59699 R6 2.75848 -0.00002 0.00000 -0.00012 -0.00012 2.75836 R7 2.58572 0.00009 0.00000 0.00024 0.00024 2.58596 R8 2.55784 0.00001 0.00000 0.00005 0.00005 2.55789 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73758 -0.00002 0.00000 -0.00004 -0.00004 2.73754 R11 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 3.97626 0.00000 0.00000 -0.00188 -0.00188 3.97438 R14 4.08207 0.00000 0.00000 -0.00057 -0.00057 4.08150 R15 2.74331 0.00011 0.00000 0.00021 0.00021 2.74351 R16 2.04799 0.00001 0.00000 -0.00005 -0.00005 2.04794 R17 2.04599 0.00003 0.00000 0.00002 0.00002 2.04601 R18 4.39234 0.00011 0.00000 0.00298 0.00298 4.39532 R19 2.04945 0.00000 0.00000 0.00002 0.00002 2.04947 R20 2.04705 0.00002 0.00000 0.00005 0.00005 2.04710 R21 2.69456 0.00002 0.00000 -0.00007 -0.00007 2.69449 A1 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A2 2.04269 0.00000 0.00000 0.00001 0.00001 2.04271 A3 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A4 2.05207 0.00000 0.00000 -0.00002 -0.00002 2.05204 A5 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A6 2.12203 0.00000 0.00000 0.00006 0.00006 2.12209 A7 2.06079 0.00000 0.00000 0.00007 0.00007 2.06086 A8 2.11251 0.00000 0.00000 -0.00007 -0.00007 2.11244 A9 2.10316 -0.00001 0.00000 0.00002 0.00002 2.10318 A10 2.12379 0.00000 0.00000 -0.00001 -0.00001 2.12377 A11 2.04136 0.00000 0.00000 0.00004 0.00004 2.04140 A12 2.11799 0.00000 0.00000 -0.00003 -0.00003 2.11796 A13 2.09830 -0.00001 0.00000 -0.00003 -0.00003 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05753 0.00000 0.00000 0.00003 0.00003 2.05756 A16 2.10862 -0.00001 0.00000 0.00000 0.00000 2.10862 A17 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A18 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A19 2.11801 -0.00001 0.00000 0.00017 0.00017 2.11818 A20 1.98688 -0.00001 0.00000 0.00007 0.00007 1.98695 A21 2.14301 0.00000 0.00000 0.00019 0.00019 2.14320 A22 2.11800 -0.00002 0.00000 -0.00011 -0.00011 2.11789 A23 1.66565 0.00001 0.00000 -0.00042 -0.00042 1.66522 A24 1.96307 0.00000 0.00000 -0.00005 -0.00005 1.96302 A25 1.55097 0.00000 0.00000 -0.00081 -0.00081 1.55016 A26 1.81744 0.00004 0.00000 0.00122 0.00122 1.81865 A27 1.70373 0.00003 0.00000 0.00054 0.00054 1.70427 A28 2.16433 -0.00001 0.00000 -0.00017 -0.00017 2.16416 A29 2.13301 0.00000 0.00000 -0.00008 -0.00008 2.13293 A30 1.74811 0.00001 0.00000 0.00019 0.00019 1.74830 A31 1.97850 0.00000 0.00000 0.00009 0.00009 1.97859 A32 1.67814 -0.00001 0.00000 -0.00028 -0.00028 1.67786 A33 2.27702 0.00000 0.00000 0.00019 0.00019 2.27722 A34 1.83779 0.00001 0.00000 0.00011 0.00011 1.83790 D1 -0.00301 0.00000 0.00000 -0.00007 -0.00007 -0.00308 D2 -3.02121 -0.00001 0.00000 -0.00031 -0.00031 -3.02152 D3 3.14007 0.00000 0.00000 -0.00008 -0.00008 3.13999 D4 0.12188 -0.00001 0.00000 -0.00032 -0.00032 0.12155 D5 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D6 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D7 -3.12843 0.00000 0.00000 0.00001 0.00001 -3.12842 D8 0.00778 0.00000 0.00000 0.00000 0.00000 0.00778 D9 -0.02047 0.00000 0.00000 0.00010 0.00010 -0.02038 D10 -3.03825 0.00000 0.00000 -0.00012 -0.00012 -3.03837 D11 2.99624 0.00001 0.00000 0.00034 0.00034 2.99658 D12 -0.02154 0.00000 0.00000 0.00012 0.00012 -0.02142 D13 -2.79818 0.00002 0.00000 -0.00049 -0.00049 -2.79867 D14 -0.04658 -0.00003 0.00000 -0.00042 -0.00042 -0.04700 D15 1.87661 0.00001 0.00000 0.00073 0.00073 1.87734 D16 0.47184 0.00001 0.00000 -0.00074 -0.00074 0.47110 D17 -3.05975 -0.00004 0.00000 -0.00067 -0.00067 -3.06042 D18 -1.13655 0.00001 0.00000 0.00048 0.00048 -1.13607 D19 0.03415 -0.00001 0.00000 -0.00006 -0.00006 0.03409 D20 -3.11815 0.00000 0.00000 -0.00005 -0.00005 -3.11821 D21 3.05262 0.00000 0.00000 0.00015 0.00015 3.05277 D22 -0.09968 0.00000 0.00000 0.00016 0.00016 -0.09953 D23 1.03504 0.00001 0.00000 0.00048 0.00048 1.03552 D24 -0.37531 -0.00001 0.00000 -0.00053 -0.00053 -0.37584 D25 2.90485 0.00003 0.00000 0.00106 0.00106 2.90591 D26 -1.97974 0.00000 0.00000 0.00025 0.00025 -1.97949 D27 2.89309 -0.00002 0.00000 -0.00076 -0.00076 2.89233 D28 -0.10993 0.00003 0.00000 0.00084 0.00084 -0.10910 D29 -0.02333 0.00000 0.00000 -0.00001 -0.00001 -0.02334 D30 3.12594 0.00000 0.00000 -0.00001 -0.00001 3.12593 D31 3.12944 0.00000 0.00000 -0.00001 -0.00001 3.12942 D32 -0.00447 0.00000 0.00000 -0.00002 -0.00002 -0.00449 D33 -0.00158 0.00000 0.00000 0.00004 0.00004 -0.00154 D34 -3.13799 0.00000 0.00000 0.00004 0.00004 -3.13795 D35 3.13263 0.00000 0.00000 0.00005 0.00005 3.13268 D36 -0.00378 0.00000 0.00000 0.00005 0.00005 -0.00373 D37 -0.69758 0.00001 0.00000 0.00022 0.00022 -0.69736 D38 -2.87530 0.00000 0.00000 0.00008 0.00008 -2.87521 D39 -0.24531 0.00000 0.00000 -0.00019 -0.00019 -0.24550 D40 1.78186 0.00000 0.00000 -0.00021 -0.00021 1.78166 D41 0.31744 0.00000 0.00000 0.00000 0.00000 0.31744 D42 2.34462 0.00000 0.00000 -0.00002 -0.00002 2.34460 D43 1.11025 0.00000 0.00000 0.00003 0.00003 1.11028 D44 -1.24463 0.00000 0.00000 -0.00010 -0.00010 -1.24472 D45 -1.03355 0.00000 0.00000 -0.00006 -0.00006 -1.03362 D46 2.89475 0.00000 0.00000 -0.00019 -0.00019 2.89456 D47 -3.00423 0.00000 0.00000 0.00010 0.00010 -3.00412 D48 0.92408 0.00000 0.00000 -0.00002 -0.00002 0.92406 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002195 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-2.814606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380157 -1.417330 -0.578783 2 6 0 0.469515 -0.316542 -0.882643 3 6 0 0.790399 0.997661 -0.332631 4 6 0 1.980809 1.120689 0.503072 5 6 0 2.796261 0.066271 0.738463 6 6 0 2.485742 -1.234343 0.181196 7 1 0 1.131599 -2.394308 -0.992260 8 1 0 2.190826 2.104986 0.922553 9 1 0 3.691968 0.157609 1.348966 10 1 0 3.169124 -2.054970 0.400072 11 8 0 -1.722385 1.190309 0.510358 12 6 0 -0.716293 -0.553649 -1.535519 13 1 0 -1.268128 0.223586 -2.051113 14 1 0 -0.982940 -1.546110 -1.876343 15 6 0 -0.072962 2.050310 -0.470992 16 1 0 -0.840894 2.108434 -1.234611 17 1 0 0.034531 2.964197 0.100629 18 8 0 -1.837246 -1.335241 1.171174 19 16 0 -2.065228 -0.208543 0.327570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460593 0.000000 3 C 2.498117 1.460345 0.000000 4 C 2.823603 2.503967 1.459662 0.000000 5 C 2.437532 2.861516 2.457277 1.353576 0.000000 6 C 1.354020 2.457495 2.849570 2.429967 1.448643 7 H 1.089601 2.183457 3.472317 3.913104 3.438161 8 H 3.913809 3.476412 2.182396 1.090372 2.134666 9 H 3.397223 3.948303 3.457247 2.138018 1.087818 10 H 2.136620 3.457654 3.938749 3.392272 2.180183 11 O 4.196638 3.002578 2.657409 3.703856 4.661936 12 C 2.460973 1.374267 2.474596 3.772748 4.230051 13 H 3.445834 2.162513 2.791040 4.228977 4.932113 14 H 2.698976 2.146835 3.463892 4.642978 4.870250 15 C 3.761343 2.462870 1.368432 2.455804 3.692104 16 H 4.218316 2.778771 2.169908 3.457917 4.614363 17 H 4.633583 3.452432 2.150887 2.710808 4.053635 18 O 3.663437 3.252239 3.822091 4.588627 4.860129 19 S 3.762089 2.810908 3.169447 4.262402 4.886556 6 7 8 9 10 6 C 0.000000 7 H 2.134530 0.000000 8 H 3.433322 5.003211 0.000000 9 H 2.180871 4.306868 2.495502 0.000000 10 H 1.090113 2.491033 4.305262 2.463589 0.000000 11 O 4.867814 4.822091 4.039772 5.575387 5.871188 12 C 3.696415 2.664181 4.643468 5.315911 4.593141 13 H 4.604378 3.705837 4.934239 6.013937 5.557817 14 H 4.045049 2.443833 5.589016 5.929590 4.762419 15 C 4.214412 4.634363 2.658890 4.590127 5.303131 16 H 4.923939 4.921804 3.720846 5.570227 6.007193 17 H 4.862373 5.577773 2.462399 4.776204 5.925148 18 O 4.436041 3.823103 5.303049 5.729958 5.116283 19 S 4.667442 4.091360 4.880616 5.858551 5.550945 11 12 13 14 15 11 O 0.000000 12 C 2.870405 0.000000 13 H 2.775254 1.083722 0.000000 14 H 3.705550 1.082700 1.801027 0.000000 15 C 2.103151 2.885775 2.694833 3.967028 0.000000 16 H 2.159837 2.681932 2.098060 3.713178 1.084533 17 H 2.530082 3.951704 3.719929 5.028572 1.083280 18 O 2.613096 3.032097 3.624496 3.172013 4.155883 19 S 1.451805 2.325903 2.545631 2.796009 3.115965 16 17 18 19 16 H 0.000000 17 H 1.811510 0.000000 18 O 4.317339 4.809863 0.000000 19 S 3.050867 3.811400 1.425865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427750 -1.401997 0.541335 2 6 0 -0.489663 -0.335140 0.880660 3 6 0 -0.762880 0.998590 0.352338 4 6 0 -1.936056 1.173547 -0.498345 5 6 0 -2.778690 0.148840 -0.766880 6 6 0 -2.515540 -1.171141 -0.231187 7 1 0 -1.214704 -2.393881 0.938836 8 1 0 -2.110273 2.171708 -0.901128 9 1 0 -3.661749 0.278895 -1.388685 10 1 0 -3.219499 -1.966486 -0.476572 11 8 0 1.767243 1.132305 -0.449172 12 6 0 0.678356 -0.620391 1.546223 13 1 0 1.244967 0.129730 2.085409 14 1 0 0.910145 -1.626870 1.871052 15 6 0 0.129084 2.021991 0.524550 16 1 0 0.886505 2.042138 1.300514 17 1 0 0.057595 2.949690 -0.030210 18 8 0 1.817340 -1.382149 -1.158597 19 16 0 2.065574 -0.279498 -0.289327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575286 0.8107263 0.6888339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0603860151 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 -0.000231 0.000090 0.000131 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824981533E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 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 -0.000000562 0.000000730 0.000000086 2 6 0.000006465 -0.000000496 -0.000002524 3 6 -0.000006239 0.000000280 0.000002785 4 6 0.000000680 -0.000000131 0.000000070 5 6 -0.000000435 0.000000196 -0.000000119 6 6 0.000000101 0.000000087 -0.000000143 7 1 -0.000000211 -0.000000154 0.000000460 8 1 -0.000000062 0.000000008 -0.000000041 9 1 0.000000080 -0.000000015 -0.000000051 10 1 -0.000000059 -0.000000013 0.000000102 11 8 -0.000004470 0.000000199 0.000004651 12 6 -0.000004907 -0.000001107 0.000001268 13 1 0.000001643 0.000001344 -0.000002993 14 1 0.000004324 -0.000002620 -0.000006778 15 6 0.000010920 0.000001549 -0.000005155 16 1 -0.000001963 0.000000666 -0.000000588 17 1 -0.000001339 -0.000001622 0.000000597 18 8 0.000000489 -0.000001312 0.000003119 19 16 -0.000004453 0.000002412 0.000005254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010920 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010320 RMS 0.000001703 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01717 0.00305 0.00584 0.00830 0.01046 Eigenvalues --- 0.01230 0.01382 0.01570 0.01879 0.02054 Eigenvalues --- 0.02150 0.02301 0.02358 0.02811 0.03001 Eigenvalues --- 0.03059 0.03159 0.04305 0.04572 0.05193 Eigenvalues --- 0.05760 0.06302 0.06576 0.08513 0.10336 Eigenvalues --- 0.10928 0.10986 0.11108 0.11185 0.13820 Eigenvalues --- 0.14782 0.14982 0.16459 0.23871 0.25935 Eigenvalues --- 0.26134 0.26228 0.27151 0.27274 0.27710 Eigenvalues --- 0.28010 0.31944 0.36476 0.39408 0.41795 Eigenvalues --- 0.44279 0.50594 0.59988 0.63461 0.64347 Eigenvalues --- 0.70905 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 0.67421 0.43016 0.26697 0.23193 -0.22885 D13 R14 A25 A30 R15 1 -0.17145 0.15375 -0.11293 0.09517 -0.08884 RFO step: Lambda0=1.961998878D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011775 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R2 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R5 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R6 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R7 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R8 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 3.97438 0.00000 0.00000 -0.00028 -0.00028 3.97410 R14 4.08150 0.00000 0.00000 0.00006 0.00006 4.08156 R15 2.74351 0.00000 0.00000 0.00003 0.00003 2.74355 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R18 4.39532 0.00001 0.00000 0.00006 0.00006 4.39538 R19 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R20 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R21 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A2 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A3 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A4 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A5 2.10224 0.00000 0.00000 0.00001 0.00001 2.10225 A6 2.12209 0.00000 0.00000 -0.00002 -0.00002 2.12207 A7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A9 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A10 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.11818 0.00000 0.00000 0.00000 0.00000 2.11817 A20 1.98695 0.00000 0.00000 0.00003 0.00003 1.98698 A21 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A22 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A23 1.66522 0.00000 0.00000 -0.00004 -0.00004 1.66519 A24 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A25 1.55016 0.00000 0.00000 0.00001 0.00001 1.55017 A26 1.81865 0.00001 0.00000 0.00019 0.00019 1.81885 A27 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A28 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A29 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A30 1.74830 0.00000 0.00000 -0.00014 -0.00014 1.74816 A31 1.97859 0.00000 0.00000 0.00000 0.00000 1.97859 A32 1.67786 0.00000 0.00000 -0.00001 -0.00001 1.67784 A33 2.27722 0.00000 0.00000 -0.00006 -0.00006 2.27716 A34 1.83790 0.00000 0.00000 0.00003 0.00003 1.83794 D1 -0.00308 0.00000 0.00000 0.00003 0.00003 -0.00305 D2 -3.02152 0.00000 0.00000 0.00009 0.00009 -3.02143 D3 3.13999 0.00000 0.00000 0.00001 0.00001 3.14001 D4 0.12155 0.00000 0.00000 0.00007 0.00007 0.12162 D5 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D6 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D7 -3.12842 0.00000 0.00000 0.00002 0.00002 -3.12840 D8 0.00778 0.00000 0.00000 0.00001 0.00001 0.00780 D9 -0.02038 0.00000 0.00000 -0.00006 -0.00006 -0.02043 D10 -3.03837 0.00000 0.00000 -0.00009 -0.00009 -3.03846 D11 2.99658 0.00000 0.00000 -0.00011 -0.00011 2.99647 D12 -0.02142 0.00000 0.00000 -0.00014 -0.00014 -0.02156 D13 -2.79867 0.00000 0.00000 0.00004 0.00004 -2.79863 D14 -0.04700 0.00000 0.00000 -0.00015 -0.00015 -0.04715 D15 1.87734 0.00000 0.00000 0.00006 0.00006 1.87740 D16 0.47110 0.00000 0.00000 0.00010 0.00010 0.47120 D17 -3.06042 0.00000 0.00000 -0.00009 -0.00009 -3.06051 D18 -1.13607 0.00000 0.00000 0.00011 0.00011 -1.13596 D19 0.03409 0.00000 0.00000 0.00005 0.00005 0.03414 D20 -3.11821 0.00000 0.00000 0.00004 0.00004 -3.11816 D21 3.05277 0.00000 0.00000 0.00008 0.00008 3.05286 D22 -0.09953 0.00000 0.00000 0.00008 0.00008 -0.09945 D23 1.03552 0.00000 0.00000 0.00012 0.00012 1.03564 D24 -0.37584 0.00000 0.00000 -0.00007 -0.00007 -0.37591 D25 2.90591 0.00000 0.00000 -0.00005 -0.00005 2.90587 D26 -1.97949 0.00000 0.00000 0.00009 0.00009 -1.97941 D27 2.89233 0.00000 0.00000 -0.00010 -0.00010 2.89223 D28 -0.10910 0.00000 0.00000 -0.00008 -0.00008 -0.10918 D29 -0.02334 0.00000 0.00000 -0.00002 -0.00002 -0.02336 D30 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D31 3.12942 0.00000 0.00000 -0.00001 -0.00001 3.12942 D32 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D33 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D34 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D35 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13266 D36 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00374 D37 -0.69736 0.00000 0.00000 0.00008 0.00008 -0.69729 D38 -2.87521 0.00000 0.00000 0.00012 0.00012 -2.87509 D39 -0.24550 0.00000 0.00000 -0.00011 -0.00011 -0.24561 D40 1.78166 0.00000 0.00000 -0.00011 -0.00011 1.78155 D41 0.31744 0.00000 0.00000 -0.00008 -0.00008 0.31735 D42 2.34460 0.00000 0.00000 -0.00008 -0.00008 2.34451 D43 1.11028 0.00000 0.00000 0.00008 0.00008 1.11036 D44 -1.24472 0.00000 0.00000 0.00014 0.00014 -1.24459 D45 -1.03362 0.00000 0.00000 0.00009 0.00009 -1.03353 D46 2.89456 0.00000 0.00000 0.00015 0.00015 2.89472 D47 -3.00412 0.00000 0.00000 0.00009 0.00009 -3.00404 D48 0.92406 0.00000 0.00000 0.00015 0.00015 0.92421 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.750584D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,15) 2.1032 -DE/DX = 0.0 ! ! R14 R(11,16) 2.1598 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4518 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0837 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(12,19) 2.3259 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0845 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0833 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6005 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0384 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.361 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5735 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4493 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.587 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0787 -DE/DX = 0.0 ! ! A8 A(2,3,15) 121.0339 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.5032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6832 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9638 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.35 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2222 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8866 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8898 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5222 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.662 -DE/DX = 0.0 ! ! A19 A(15,11,19) 121.3626 -DE/DX = 0.0 ! ! A20 A(16,11,19) 113.8438 -DE/DX = 0.0 ! ! A21 A(2,12,13) 122.7965 -DE/DX = 0.0 ! ! A22 A(2,12,14) 121.3462 -DE/DX = 0.0 ! ! A23 A(2,12,19) 95.4103 -DE/DX = 0.0 ! ! A24 A(13,12,14) 112.4727 -DE/DX = 0.0 ! ! A25 A(13,12,19) 88.8174 -DE/DX = 0.0 ! ! A26 A(14,12,19) 104.2013 -DE/DX = 0.0 ! ! A27 A(3,15,11) 97.6472 -DE/DX = 0.0 ! ! A28 A(3,15,16) 123.9971 -DE/DX = 0.0 ! ! A29 A(3,15,17) 122.2079 -DE/DX = 0.0 ! ! A30 A(11,15,17) 100.1702 -DE/DX = 0.0 ! ! A31 A(16,15,17) 113.3649 -DE/DX = 0.0 ! ! A32 A(11,19,12) 96.1341 -DE/DX = 0.0 ! ! A33 A(11,19,18) 130.475 -DE/DX = 0.0 ! ! A34 A(12,19,18) 105.3041 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1765 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -173.1204 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9084 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 6.9646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8433 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4654 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2453 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.446 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1674 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -174.0858 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 171.6913 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) -1.2272 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -160.352 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) -2.6931 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 107.5639 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 26.9921 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -175.349 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -65.092 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.9534 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -178.66 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 174.911 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -5.7025 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) 59.3308 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -21.5341 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 166.4965 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) -113.4166 -DE/DX = 0.0 ! ! D27 D(4,3,15,16) 165.7185 -DE/DX = 0.0 ! ! D28 D(4,3,15,17) -6.2508 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.3374 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.1025 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.3028 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.2572 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0883 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7912 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.4891 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.2139 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) -39.956 -DE/DX = 0.0 ! ! D38 D(19,11,15,17) -164.7374 -DE/DX = 0.0 ! ! D39 D(15,11,19,12) -14.066 -DE/DX = 0.0 ! ! D40 D(15,11,19,18) 102.0816 -DE/DX = 0.0 ! ! D41 D(16,11,19,12) 18.1879 -DE/DX = 0.0 ! ! D42 D(16,11,19,18) 134.3355 -DE/DX = 0.0 ! ! D43 D(2,12,19,11) 63.6146 -DE/DX = 0.0 ! ! D44 D(2,12,19,18) -71.3173 -DE/DX = 0.0 ! ! D45 D(13,12,19,11) -59.2218 -DE/DX = 0.0 ! ! D46 D(13,12,19,18) 165.8463 -DE/DX = 0.0 ! ! D47 D(14,12,19,11) -172.1236 -DE/DX = 0.0 ! ! D48 D(14,12,19,18) 52.9445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380157 -1.417330 -0.578783 2 6 0 0.469515 -0.316542 -0.882643 3 6 0 0.790399 0.997661 -0.332631 4 6 0 1.980809 1.120689 0.503072 5 6 0 2.796261 0.066271 0.738463 6 6 0 2.485742 -1.234343 0.181196 7 1 0 1.131599 -2.394308 -0.992260 8 1 0 2.190826 2.104986 0.922553 9 1 0 3.691968 0.157609 1.348966 10 1 0 3.169124 -2.054970 0.400072 11 8 0 -1.722385 1.190309 0.510358 12 6 0 -0.716293 -0.553649 -1.535519 13 1 0 -1.268128 0.223586 -2.051113 14 1 0 -0.982940 -1.546110 -1.876343 15 6 0 -0.072962 2.050310 -0.470992 16 1 0 -0.840894 2.108434 -1.234611 17 1 0 0.034531 2.964197 0.100629 18 8 0 -1.837246 -1.335241 1.171174 19 16 0 -2.065228 -0.208543 0.327570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460593 0.000000 3 C 2.498117 1.460345 0.000000 4 C 2.823603 2.503967 1.459662 0.000000 5 C 2.437532 2.861516 2.457277 1.353576 0.000000 6 C 1.354020 2.457495 2.849570 2.429967 1.448643 7 H 1.089601 2.183457 3.472317 3.913104 3.438161 8 H 3.913809 3.476412 2.182396 1.090372 2.134666 9 H 3.397223 3.948303 3.457247 2.138018 1.087818 10 H 2.136620 3.457654 3.938749 3.392272 2.180183 11 O 4.196638 3.002578 2.657409 3.703856 4.661936 12 C 2.460973 1.374267 2.474596 3.772748 4.230051 13 H 3.445834 2.162513 2.791040 4.228977 4.932113 14 H 2.698976 2.146835 3.463892 4.642978 4.870250 15 C 3.761343 2.462870 1.368432 2.455804 3.692104 16 H 4.218316 2.778771 2.169908 3.457917 4.614363 17 H 4.633583 3.452432 2.150887 2.710808 4.053635 18 O 3.663437 3.252239 3.822091 4.588627 4.860129 19 S 3.762089 2.810908 3.169447 4.262402 4.886556 6 7 8 9 10 6 C 0.000000 7 H 2.134530 0.000000 8 H 3.433322 5.003211 0.000000 9 H 2.180871 4.306868 2.495502 0.000000 10 H 1.090113 2.491033 4.305262 2.463589 0.000000 11 O 4.867814 4.822091 4.039772 5.575387 5.871188 12 C 3.696415 2.664181 4.643468 5.315911 4.593141 13 H 4.604378 3.705837 4.934239 6.013937 5.557817 14 H 4.045049 2.443833 5.589016 5.929590 4.762419 15 C 4.214412 4.634363 2.658890 4.590127 5.303131 16 H 4.923939 4.921804 3.720846 5.570227 6.007193 17 H 4.862373 5.577773 2.462399 4.776204 5.925148 18 O 4.436041 3.823103 5.303049 5.729958 5.116283 19 S 4.667442 4.091360 4.880616 5.858551 5.550945 11 12 13 14 15 11 O 0.000000 12 C 2.870405 0.000000 13 H 2.775254 1.083722 0.000000 14 H 3.705550 1.082700 1.801027 0.000000 15 C 2.103151 2.885775 2.694833 3.967028 0.000000 16 H 2.159837 2.681932 2.098060 3.713178 1.084533 17 H 2.530082 3.951704 3.719929 5.028572 1.083280 18 O 2.613096 3.032097 3.624496 3.172013 4.155883 19 S 1.451805 2.325903 2.545631 2.796009 3.115965 16 17 18 19 16 H 0.000000 17 H 1.811510 0.000000 18 O 4.317339 4.809863 0.000000 19 S 3.050867 3.811400 1.425865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427750 -1.401997 0.541335 2 6 0 -0.489663 -0.335140 0.880660 3 6 0 -0.762880 0.998590 0.352338 4 6 0 -1.936056 1.173547 -0.498345 5 6 0 -2.778690 0.148840 -0.766880 6 6 0 -2.515540 -1.171141 -0.231187 7 1 0 -1.214704 -2.393881 0.938836 8 1 0 -2.110273 2.171708 -0.901128 9 1 0 -3.661749 0.278895 -1.388685 10 1 0 -3.219499 -1.966486 -0.476572 11 8 0 1.767243 1.132305 -0.449172 12 6 0 0.678356 -0.620391 1.546223 13 1 0 1.244967 0.129730 2.085409 14 1 0 0.910145 -1.626870 1.871052 15 6 0 0.129084 2.021991 0.524550 16 1 0 0.886505 2.042138 1.300514 17 1 0 0.057595 2.949690 -0.030210 18 8 0 1.817340 -1.382149 -1.158597 19 16 0 2.065574 -0.279498 -0.289327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575286 0.8107263 0.6888339 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808466 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141833 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079310 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838215 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856478 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846398 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857450 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645439 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.529590 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826672 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826407 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.101584 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.621891 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.808482 Mulliken charges: 1 1 C -0.243001 2 C 0.191534 3 C -0.141833 4 C -0.079310 5 C -0.209032 6 C -0.058315 7 H 0.161785 8 H 0.143522 9 H 0.153602 10 H 0.142550 11 O -0.645439 12 C -0.529590 13 H 0.173328 14 H 0.173593 15 C -0.101584 16 H 0.151145 17 H 0.147420 18 O -0.621891 19 S 1.191518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081216 2 C 0.191534 3 C -0.141833 4 C 0.064212 5 C -0.055430 6 C 0.084235 11 O -0.645439 12 C -0.182669 15 C 0.196982 18 O -0.621891 19 S 1.191518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3974 Z= 2.4954 Tot= 2.8928 N-N= 3.410603860151D+02 E-N=-6.107008971069D+02 KE=-3.438850137947D+01 1\1\GINC-CX1-102-19-1\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\16-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine\\Title Card Required\\0,1\C,1.3801565157,-1.4173300801,-0.5787 832407\C,0.4695151138,-0.3165422122,-0.8826425969\C,0.7903986495,0.997 6608736,-0.3326309914\C,1.9808091993,1.1206891168,0.5030720412\C,2.796 2605127,0.0662708022,0.7384630751\C,2.485741717,-1.2343431943,0.181195 917\H,1.1315992132,-2.3943081201,-0.9922603747\H,2.1908257608,2.104985 6104,0.9225531933\H,3.6919675536,0.1576091424,1.3489661887\H,3.1691240 14,-2.0549695287,0.400071919\O,-1.7223848576,1.1903088349,0.5103576444 \C,-0.7162930322,-0.5536493201,-1.5355192354\H,-1.2681280918,0.2235857 733,-2.0511126357\H,-0.9829400862,-1.5461095747,-1.8763428937\C,-0.072 9624565,2.0503104698,-0.4709917271\H,-0.8408941087,2.1084343565,-1.234 6111983\H,0.03453146,2.9641974828,0.100629363\O,-1.8372461514,-1.33524 06392,1.171174299\S,-2.065227925,-0.2085427932,0.3275702533\\Version=E S64L-G09RevD.01\State=1-A\HF=-0.0054082\RMSD=4.686e-09\RMSF=2.881e-06\ Dipole=0.172534,0.5640172,-0.9733442\PG=C01 [X(C8H8O2S1)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 22.3 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:52:51 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=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3801565157,-1.4173300801,-0.5787832407 C,0,0.4695151138,-0.3165422122,-0.8826425969 C,0,0.7903986495,0.9976608736,-0.3326309914 C,0,1.9808091993,1.1206891168,0.5030720412 C,0,2.7962605127,0.0662708022,0.7384630751 C,0,2.485741717,-1.2343431943,0.181195917 H,0,1.1315992132,-2.3943081201,-0.9922603747 H,0,2.1908257608,2.1049856104,0.9225531933 H,0,3.6919675536,0.1576091424,1.3489661887 H,0,3.169124014,-2.0549695287,0.400071919 O,0,-1.7223848576,1.1903088349,0.5103576444 C,0,-0.7162930322,-0.5536493201,-1.5355192354 H,0,-1.2681280918,0.2235857733,-2.0511126357 H,0,-0.9829400862,-1.5461095747,-1.8763428937 C,0,-0.0729624565,2.0503104698,-0.4709917271 H,0,-0.8408941087,2.1084343565,-1.2346111983 H,0,0.03453146,2.9641974828,0.100629363 O,0,-1.8372461514,-1.3352406392,1.171174299 S,0,-2.065227925,-0.2085427932,0.3275702533 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.354 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4486 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.1032 calculate D2E/DX2 analytically ! ! R14 R(11,16) 2.1598 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4518 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(12,19) 2.3259 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0845 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0833 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6005 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0384 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.361 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5735 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4493 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.587 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0787 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 121.0339 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.5032 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6832 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9638 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.35 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2222 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8866 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.8898 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8151 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5222 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.662 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 121.3626 calculate D2E/DX2 analytically ! ! A20 A(16,11,19) 113.8438 calculate D2E/DX2 analytically ! ! A21 A(2,12,13) 122.7965 calculate D2E/DX2 analytically ! ! A22 A(2,12,14) 121.3462 calculate D2E/DX2 analytically ! ! A23 A(2,12,19) 95.4103 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 112.4727 calculate D2E/DX2 analytically ! ! A25 A(13,12,19) 88.8174 calculate D2E/DX2 analytically ! ! A26 A(14,12,19) 104.2013 calculate D2E/DX2 analytically ! ! A27 A(3,15,11) 97.6472 calculate D2E/DX2 analytically ! ! A28 A(3,15,16) 123.9971 calculate D2E/DX2 analytically ! ! A29 A(3,15,17) 122.2079 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 100.1702 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 113.3649 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 96.1341 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 130.475 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 105.3041 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1765 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -173.1204 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9084 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 6.9646 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8433 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4654 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.2453 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.446 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.1674 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -174.0858 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 171.6913 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) -1.2272 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -160.352 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) -2.6931 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 107.5639 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 26.9921 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -175.349 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -65.092 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.9534 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -178.66 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 174.911 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -5.7025 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) 59.3308 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -21.5341 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) 166.4965 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) -113.4166 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) 165.7185 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) -6.2508 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.3374 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.1025 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.3028 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.2572 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0883 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.7912 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.4891 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.2139 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,3) -39.956 calculate D2E/DX2 analytically ! ! D38 D(19,11,15,17) -164.7374 calculate D2E/DX2 analytically ! ! D39 D(15,11,19,12) -14.066 calculate D2E/DX2 analytically ! ! D40 D(15,11,19,18) 102.0816 calculate D2E/DX2 analytically ! ! D41 D(16,11,19,12) 18.1879 calculate D2E/DX2 analytically ! ! D42 D(16,11,19,18) 134.3355 calculate D2E/DX2 analytically ! ! D43 D(2,12,19,11) 63.6146 calculate D2E/DX2 analytically ! ! D44 D(2,12,19,18) -71.3173 calculate D2E/DX2 analytically ! ! D45 D(13,12,19,11) -59.2218 calculate D2E/DX2 analytically ! ! D46 D(13,12,19,18) 165.8463 calculate D2E/DX2 analytically ! ! D47 D(14,12,19,11) -172.1236 calculate D2E/DX2 analytically ! ! D48 D(14,12,19,18) 52.9445 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 1.380157 -1.417330 -0.578783 2 6 0 0.469515 -0.316542 -0.882643 3 6 0 0.790399 0.997661 -0.332631 4 6 0 1.980809 1.120689 0.503072 5 6 0 2.796261 0.066271 0.738463 6 6 0 2.485742 -1.234343 0.181196 7 1 0 1.131599 -2.394308 -0.992260 8 1 0 2.190826 2.104986 0.922553 9 1 0 3.691968 0.157609 1.348966 10 1 0 3.169124 -2.054970 0.400072 11 8 0 -1.722385 1.190309 0.510358 12 6 0 -0.716293 -0.553649 -1.535519 13 1 0 -1.268128 0.223586 -2.051113 14 1 0 -0.982940 -1.546110 -1.876343 15 6 0 -0.072962 2.050310 -0.470992 16 1 0 -0.840894 2.108434 -1.234611 17 1 0 0.034531 2.964197 0.100629 18 8 0 -1.837246 -1.335241 1.171174 19 16 0 -2.065228 -0.208543 0.327570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460593 0.000000 3 C 2.498117 1.460345 0.000000 4 C 2.823603 2.503967 1.459662 0.000000 5 C 2.437532 2.861516 2.457277 1.353576 0.000000 6 C 1.354020 2.457495 2.849570 2.429967 1.448643 7 H 1.089601 2.183457 3.472317 3.913104 3.438161 8 H 3.913809 3.476412 2.182396 1.090372 2.134666 9 H 3.397223 3.948303 3.457247 2.138018 1.087818 10 H 2.136620 3.457654 3.938749 3.392272 2.180183 11 O 4.196638 3.002578 2.657409 3.703856 4.661936 12 C 2.460973 1.374267 2.474596 3.772748 4.230051 13 H 3.445834 2.162513 2.791040 4.228977 4.932113 14 H 2.698976 2.146835 3.463892 4.642978 4.870250 15 C 3.761343 2.462870 1.368432 2.455804 3.692104 16 H 4.218316 2.778771 2.169908 3.457917 4.614363 17 H 4.633583 3.452432 2.150887 2.710808 4.053635 18 O 3.663437 3.252239 3.822091 4.588627 4.860129 19 S 3.762089 2.810908 3.169447 4.262402 4.886556 6 7 8 9 10 6 C 0.000000 7 H 2.134530 0.000000 8 H 3.433322 5.003211 0.000000 9 H 2.180871 4.306868 2.495502 0.000000 10 H 1.090113 2.491033 4.305262 2.463589 0.000000 11 O 4.867814 4.822091 4.039772 5.575387 5.871188 12 C 3.696415 2.664181 4.643468 5.315911 4.593141 13 H 4.604378 3.705837 4.934239 6.013937 5.557817 14 H 4.045049 2.443833 5.589016 5.929590 4.762419 15 C 4.214412 4.634363 2.658890 4.590127 5.303131 16 H 4.923939 4.921804 3.720846 5.570227 6.007193 17 H 4.862373 5.577773 2.462399 4.776204 5.925148 18 O 4.436041 3.823103 5.303049 5.729958 5.116283 19 S 4.667442 4.091360 4.880616 5.858551 5.550945 11 12 13 14 15 11 O 0.000000 12 C 2.870405 0.000000 13 H 2.775254 1.083722 0.000000 14 H 3.705550 1.082700 1.801027 0.000000 15 C 2.103151 2.885775 2.694833 3.967028 0.000000 16 H 2.159837 2.681932 2.098060 3.713178 1.084533 17 H 2.530082 3.951704 3.719929 5.028572 1.083280 18 O 2.613096 3.032097 3.624496 3.172013 4.155883 19 S 1.451805 2.325903 2.545631 2.796009 3.115965 16 17 18 19 16 H 0.000000 17 H 1.811510 0.000000 18 O 4.317339 4.809863 0.000000 19 S 3.050867 3.811400 1.425865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427750 -1.401997 0.541335 2 6 0 -0.489663 -0.335140 0.880660 3 6 0 -0.762880 0.998590 0.352338 4 6 0 -1.936056 1.173547 -0.498345 5 6 0 -2.778690 0.148840 -0.766880 6 6 0 -2.515540 -1.171141 -0.231187 7 1 0 -1.214704 -2.393881 0.938836 8 1 0 -2.110273 2.171708 -0.901128 9 1 0 -3.661749 0.278895 -1.388685 10 1 0 -3.219499 -1.966486 -0.476572 11 8 0 1.767243 1.132305 -0.449172 12 6 0 0.678356 -0.620391 1.546223 13 1 0 1.244967 0.129730 2.085409 14 1 0 0.910145 -1.626870 1.871052 15 6 0 0.129084 2.021991 0.524550 16 1 0 0.886505 2.042138 1.300514 17 1 0 0.057595 2.949690 -0.030210 18 8 0 1.817340 -1.382149 -1.158597 19 16 0 2.065574 -0.279498 -0.289327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575286 0.8107263 0.6888339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0603860151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824981704E-02 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808466 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141833 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079310 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838215 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856478 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846398 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857450 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645439 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.529590 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826672 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826407 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.101584 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.621891 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.808482 Mulliken charges: 1 1 C -0.243001 2 C 0.191534 3 C -0.141833 4 C -0.079310 5 C -0.209032 6 C -0.058315 7 H 0.161785 8 H 0.143522 9 H 0.153602 10 H 0.142550 11 O -0.645439 12 C -0.529590 13 H 0.173328 14 H 0.173593 15 C -0.101584 16 H 0.151145 17 H 0.147420 18 O -0.621891 19 S 1.191518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081216 2 C 0.191534 3 C -0.141833 4 C 0.064212 5 C -0.055430 6 C 0.084235 11 O -0.645439 12 C -0.182669 15 C 0.196982 18 O -0.621891 19 S 1.191518 APT charges: 1 1 C -0.377250 2 C 0.421723 3 C -0.389161 4 C 0.002214 5 C -0.388772 6 C 0.092137 7 H 0.181018 8 H 0.161273 9 H 0.194627 10 H 0.172869 11 O -0.518799 12 C -0.820249 13 H 0.186403 14 H 0.226175 15 C 0.035201 16 H 0.133659 17 H 0.187683 18 O -0.584840 19 S 1.084078 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.196232 2 C 0.421723 3 C -0.389161 4 C 0.163487 5 C -0.194144 6 C 0.265006 11 O -0.518799 12 C -0.407671 15 C 0.356543 18 O -0.584840 19 S 1.084078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3974 Z= 2.4954 Tot= 2.8928 N-N= 3.410603860151D+02 E-N=-6.107008971002D+02 KE=-3.438850138124D+01 Exact polarizability: 132.264 0.512 127.168 18.910 -2.748 59.985 Approx polarizability: 99.470 5.273 124.273 19.030 1.581 50.901 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 --- -333.3555 -1.5739 -1.1155 -0.2770 0.0162 0.7375 Low frequencies --- 1.7253 63.4623 84.1171 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2326347 16.0810237 44.7180123 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 -- -333.3555 63.4623 84.1171 Red. masses -- 7.0634 7.4404 5.2920 Frc consts -- 0.4625 0.0177 0.0221 IR Inten -- 32.7036 1.6150 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 2 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 3 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 4 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 5 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 6 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 7 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 8 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 9 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 10 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 11 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 12 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 13 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 14 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 15 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 16 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 17 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 18 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 19 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 4 5 6 A A A Frequencies -- 115.1139 176.7587 224.0273 Red. masses -- 6.5550 8.9280 4.8686 Frc consts -- 0.0512 0.1643 0.1440 IR Inten -- 2.6416 1.3612 19.2143 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 2 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 3 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 5 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 6 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 8 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.17 9 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 10 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 12 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 13 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 14 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 16 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 1 -0.06 0.00 -0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 18 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 19 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 7 8 9 A A A Frequencies -- 242.6816 295.1687 304.7005 Red. masses -- 3.9085 14.1896 9.0944 Frc consts -- 0.1356 0.7284 0.4975 IR Inten -- 0.1960 60.0366 71.2430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 2 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 5 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 6 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 8 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 9 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 10 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 11 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 12 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 13 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 14 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 15 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 16 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 17 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 18 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 19 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.00 0.18 10 11 12 A A A Frequencies -- 348.7755 420.3083 434.7253 Red. masses -- 2.7515 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2653 2.7039 9.3409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 2 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 3 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 4 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 5 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 6 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 7 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 8 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 9 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 10 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 11 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 12 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 13 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 14 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 15 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 16 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 18 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 19 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 448.0442 490.0892 558.0248 Red. masses -- 2.8207 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1097 0.6690 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 2 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 4 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 5 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 7 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 9 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 12 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 13 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 15 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 18 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 19 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 702.8437 711.0880 747.8143 Red. masses -- 1.1920 2.2631 1.1285 Frc consts -- 0.3469 0.6742 0.3718 IR Inten -- 23.5946 0.2255 5.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 2 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 3 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 5 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 6 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 8 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 9 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 10 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 11 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 12 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 13 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 14 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 16 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 18 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 812.6004 821.9229 854.0017 Red. masses -- 1.2638 5.8128 2.9233 Frc consts -- 0.4917 2.3136 1.2562 IR Inten -- 41.5315 3.1826 32.5634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 2 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 4 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 5 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 7 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 9 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.12 0.02 12 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 13 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 15 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 17 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 18 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 19 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 22 23 24 A A A Frequencies -- 894.1047 898.2742 948.7389 Red. masses -- 2.8564 1.9847 1.5131 Frc consts -- 1.3454 0.9436 0.8025 IR Inten -- 59.0111 44.5146 4.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 2 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 5 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 8 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 9 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 10 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 11 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 12 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 13 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.35 -0.27 0.13 14 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 15 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 16 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 17 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 18 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 19 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9853 962.0436 985.2737 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9116 2.9392 2.9914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 2 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 4 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 5 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 7 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 9 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 11 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 13 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 14 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 15 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 16 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 18 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4739 1054.7774 1106.1945 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2419 6.1916 5.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 2 6 -0.03 0.01 0.04 0.00 0.00 -0.01 0.01 0.04 0.00 3 6 0.00 0.00 0.00 -0.02 0.01 0.04 0.02 -0.02 0.02 4 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.06 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.11 -0.09 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.07 0.00 0.07 0.00 0.00 0.01 0.50 0.15 0.30 8 1 -0.02 0.01 0.00 -0.04 0.02 0.02 0.46 0.25 0.25 9 1 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 -0.03 0.32 -0.11 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 8 0.02 -0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 12 6 0.09 -0.01 -0.08 -0.01 -0.01 0.02 0.00 -0.02 0.00 13 1 -0.46 -0.05 0.56 0.05 0.01 -0.08 -0.05 0.03 0.00 14 1 -0.39 0.06 0.52 0.08 0.00 -0.05 0.05 0.02 0.04 15 6 0.00 0.02 0.00 0.09 -0.03 -0.08 -0.01 0.01 -0.01 16 1 -0.02 0.01 0.03 -0.50 0.29 0.47 -0.02 -0.05 0.00 17 1 -0.01 0.03 0.03 -0.43 0.23 0.41 0.05 0.02 0.02 18 8 0.01 0.04 0.03 0.01 0.04 0.03 0.00 0.00 0.00 19 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2148 1185.7904 1194.5107 Red. masses -- 1.3587 13.5062 1.0618 Frc consts -- 1.0907 11.1892 0.8927 IR Inten -- 6.2921 185.3134 2.8690 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 2 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 3 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 4 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 5 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.28 0.06 0.16 -0.05 -0.02 -0.07 -0.24 -0.12 -0.12 8 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 9 1 0.13 0.54 -0.06 -0.07 -0.31 0.04 0.14 0.62 -0.08 10 1 -0.31 0.38 -0.31 0.05 -0.08 0.05 0.34 -0.41 0.34 11 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 12 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 13 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 14 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 15 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 16 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 17 1 -0.16 -0.09 -0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 18 8 0.00 0.02 0.01 0.10 0.45 0.35 0.00 0.01 0.01 19 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1272.7772 1307.3404 1322.7640 Red. masses -- 1.3231 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4722 20.4072 25.6431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 2 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 5 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 9 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 13 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 14 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 15 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2562 1382.5837 1446.7158 Red. masses -- 1.8923 1.9371 6.5340 Frc consts -- 2.0599 2.1817 8.0574 IR Inten -- 5.7112 10.9689 22.7880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 2 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 5 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 13 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 14 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 15 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 16 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 17 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2862 1650.1570 1661.8766 Red. masses -- 8.4154 9.6651 9.8385 Frc consts -- 12.3040 15.5063 16.0094 IR Inten -- 116.1652 76.1170 9.7547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 2 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 5 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 13 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 17 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5586 2708.0720 2717.1072 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7626 IR Inten -- 37.1518 39.7856 50.7799 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 8 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 13 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 0.52 0.42 14 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 15 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 16 1 -0.01 -0.01 0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 17 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2741 2747.3621 2756.1442 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8693 53.2114 80.6462 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7833 2765.5203 2775.9142 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3072 203.0323 125.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 5 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 10 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 13 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 14 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 15 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 16 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 17 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.814492226.079412619.99484 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65753 0.81073 0.68883 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.0 (Joules/Mol) 82.82959 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.62 254.32 322.32 (Kelvin) 349.16 424.68 438.40 501.81 604.73 625.47 644.63 705.13 802.87 1011.23 1023.10 1075.94 1169.15 1182.56 1228.72 1286.42 1292.41 1365.02 1379.76 1384.16 1417.59 1492.69 1517.59 1591.57 1679.36 1706.09 1718.63 1831.24 1880.97 1903.16 1955.66 1989.23 2081.50 2266.48 2374.20 2391.07 2497.08 3896.31 3909.31 3948.39 3952.84 3965.47 3973.59 3978.96 3993.92 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721690D-44 -44.141649 -101.639903 Total V=0 0.373931D+17 16.572792 38.160264 Vib (Bot) 0.934529D-58 -58.029407 -133.617648 Vib (Bot) 1 0.325260D+01 0.512230 1.179454 Vib (Bot) 2 0.244670D+01 0.388580 0.894739 Vib (Bot) 3 0.177723D+01 0.249744 0.575057 Vib (Bot) 4 0.113756D+01 0.055974 0.128885 Vib (Bot) 5 0.881443D+00 -0.054806 -0.126195 Vib (Bot) 6 0.806984D+00 -0.093135 -0.214452 Vib (Bot) 7 0.646040D+00 -0.189741 -0.436894 Vib (Bot) 8 0.622482D+00 -0.205873 -0.474040 Vib (Bot) 9 0.529412D+00 -0.276206 -0.635988 Vib (Bot) 10 0.417665D+00 -0.379172 -0.873076 Vib (Bot) 11 0.399320D+00 -0.398679 -0.917992 Vib (Bot) 12 0.383353D+00 -0.416401 -0.958798 Vib (Bot) 13 0.338292D+00 -0.470709 -1.083847 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276336 Vib (V=0) 0.484210D+03 2.685034 6.182519 Vib (V=0) 1 0.379080D+01 0.578731 1.332578 Vib (V=0) 2 0.299726D+01 0.476725 1.097700 Vib (V=0) 3 0.234623D+01 0.370370 0.852809 Vib (V=0) 4 0.174259D+01 0.241196 0.555375 Vib (V=0) 5 0.151338D+01 0.179948 0.414346 Vib (V=0) 6 0.144933D+01 0.161167 0.371100 Vib (V=0) 7 0.131693D+01 0.119561 0.275300 Vib (V=0) 8 0.129843D+01 0.113417 0.261153 Vib (V=0) 9 0.122820D+01 0.089270 0.205551 Vib (V=0) 10 0.115149D+01 0.061262 0.141060 Vib (V=0) 11 0.113989D+01 0.056862 0.130930 Vib (V=0) 12 0.113005D+01 0.053097 0.122260 Vib (V=0) 13 0.110369D+01 0.042847 0.098659 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902078D+06 5.955244 13.712456 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000565 0.000000732 0.000000084 2 6 0.000006468 -0.000000497 -0.000002521 3 6 -0.000006236 0.000000276 0.000002784 4 6 0.000000677 -0.000000130 0.000000069 5 6 -0.000000434 0.000000192 -0.000000120 6 6 0.000000103 0.000000090 -0.000000141 7 1 -0.000000211 -0.000000153 0.000000460 8 1 -0.000000062 0.000000008 -0.000000041 9 1 0.000000080 -0.000000015 -0.000000051 10 1 -0.000000058 -0.000000013 0.000000102 11 8 -0.000004469 0.000000200 0.000004651 12 6 -0.000004911 -0.000001107 0.000001269 13 1 0.000001643 0.000001344 -0.000002993 14 1 0.000004324 -0.000002620 -0.000006778 15 6 0.000010916 0.000001550 -0.000005154 16 1 -0.000001963 0.000000666 -0.000000589 17 1 -0.000001339 -0.000001622 0.000000597 18 8 0.000000489 -0.000001312 0.000003118 19 16 -0.000004451 0.000002412 0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010916 RMS 0.000002881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010318 RMS 0.000001703 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 --- -0.02330 0.00302 0.00603 0.00838 0.01068 Eigenvalues --- 0.01306 0.01409 0.01567 0.01893 0.02007 Eigenvalues --- 0.02047 0.02275 0.02318 0.02726 0.02926 Eigenvalues --- 0.03033 0.03086 0.04084 0.04553 0.05108 Eigenvalues --- 0.05436 0.05721 0.06583 0.08494 0.10332 Eigenvalues --- 0.10932 0.10986 0.11104 0.11193 0.13821 Eigenvalues --- 0.14791 0.14999 0.16423 0.23648 0.26026 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28033 0.32125 0.36527 0.39519 0.41758 Eigenvalues --- 0.44321 0.51168 0.60585 0.63252 0.64200 Eigenvalues --- 0.70897 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 0.68409 0.46305 0.27730 0.24325 -0.19429 R14 D13 A25 R15 R7 1 0.15234 -0.14781 -0.10208 -0.09709 -0.07750 Angle between quadratic step and forces= 72.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010502 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R2 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R5 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R6 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R7 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R8 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 3.97438 0.00000 0.00000 -0.00025 -0.00025 3.97413 R14 4.08150 0.00000 0.00000 0.00003 0.00003 4.08153 R15 2.74351 0.00000 0.00000 0.00004 0.00004 2.74355 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R18 4.39532 0.00001 0.00000 0.00004 0.00004 4.39536 R19 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R20 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R21 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A2 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A3 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A4 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A5 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A6 2.12209 0.00000 0.00000 -0.00002 -0.00002 2.12208 A7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A9 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A10 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A20 1.98695 0.00000 0.00000 0.00003 0.00003 1.98698 A21 2.14320 0.00000 0.00000 -0.00002 -0.00002 2.14319 A22 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A23 1.66522 0.00000 0.00000 -0.00004 -0.00004 1.66519 A24 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A25 1.55016 0.00000 0.00000 0.00002 0.00002 1.55018 A26 1.81865 0.00001 0.00000 0.00019 0.00019 1.81885 A27 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A28 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A29 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13293 A30 1.74830 0.00000 0.00000 -0.00011 -0.00011 1.74819 A31 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A32 1.67786 0.00000 0.00000 -0.00001 -0.00001 1.67785 A33 2.27722 0.00000 0.00000 -0.00007 -0.00007 2.27715 A34 1.83790 0.00000 0.00000 0.00004 0.00004 1.83794 D1 -0.00308 0.00000 0.00000 0.00002 0.00002 -0.00306 D2 -3.02152 0.00000 0.00000 0.00007 0.00007 -3.02145 D3 3.13999 0.00000 0.00000 0.00000 0.00000 3.14000 D4 0.12155 0.00000 0.00000 0.00005 0.00005 0.12161 D5 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D6 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D7 -3.12842 0.00000 0.00000 0.00002 0.00002 -3.12840 D8 0.00778 0.00000 0.00000 0.00001 0.00001 0.00780 D9 -0.02038 0.00000 0.00000 -0.00004 -0.00004 -0.02041 D10 -3.03837 0.00000 0.00000 -0.00007 -0.00007 -3.03844 D11 2.99658 0.00000 0.00000 -0.00009 -0.00009 2.99649 D12 -0.02142 0.00000 0.00000 -0.00012 -0.00012 -0.02154 D13 -2.79867 0.00000 0.00000 0.00005 0.00005 -2.79862 D14 -0.04700 0.00000 0.00000 -0.00015 -0.00015 -0.04716 D15 1.87734 0.00000 0.00000 0.00004 0.00004 1.87739 D16 0.47110 0.00000 0.00000 0.00010 0.00010 0.47120 D17 -3.06042 0.00000 0.00000 -0.00010 -0.00010 -3.06052 D18 -1.13607 0.00000 0.00000 0.00009 0.00009 -1.13598 D19 0.03409 0.00000 0.00000 0.00004 0.00004 0.03413 D20 -3.11821 0.00000 0.00000 0.00003 0.00003 -3.11818 D21 3.05277 0.00000 0.00000 0.00007 0.00007 3.05284 D22 -0.09953 0.00000 0.00000 0.00006 0.00006 -0.09946 D23 1.03552 0.00000 0.00000 0.00010 0.00010 1.03562 D24 -0.37584 0.00000 0.00000 -0.00006 -0.00006 -0.37590 D25 2.90591 0.00000 0.00000 -0.00003 -0.00003 2.90588 D26 -1.97949 0.00000 0.00000 0.00006 0.00006 -1.97943 D27 2.89233 0.00000 0.00000 -0.00010 -0.00010 2.89224 D28 -0.10910 0.00000 0.00000 -0.00007 -0.00007 -0.10917 D29 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D30 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D31 3.12942 0.00000 0.00000 -0.00001 -0.00001 3.12942 D32 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D33 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D34 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D35 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D36 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D37 -0.69736 0.00000 0.00000 0.00008 0.00008 -0.69728 D38 -2.87521 0.00000 0.00000 0.00012 0.00012 -2.87509 D39 -0.24550 0.00000 0.00000 -0.00012 -0.00012 -0.24561 D40 1.78166 0.00000 0.00000 -0.00011 -0.00011 1.78155 D41 0.31744 0.00000 0.00000 -0.00009 -0.00009 0.31735 D42 2.34460 0.00000 0.00000 -0.00008 -0.00008 2.34451 D43 1.11028 0.00000 0.00000 0.00008 0.00008 1.11036 D44 -1.24472 0.00000 0.00000 0.00014 0.00014 -1.24458 D45 -1.03362 0.00000 0.00000 0.00009 0.00009 -1.03352 D46 2.89456 0.00000 0.00000 0.00016 0.00016 2.89472 D47 -3.00412 0.00000 0.00000 0.00009 0.00009 -3.00404 D48 0.92406 0.00000 0.00000 0.00015 0.00015 0.92421 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.671092D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,15) 2.1032 -DE/DX = 0.0 ! ! R14 R(11,16) 2.1598 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4518 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0837 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(12,19) 2.3259 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0845 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0833 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6005 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0384 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.361 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5735 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4493 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.587 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0787 -DE/DX = 0.0 ! ! A8 A(2,3,15) 121.0339 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.5032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6832 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9638 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.35 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2222 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8866 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8898 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5222 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.662 -DE/DX = 0.0 ! ! A19 A(15,11,19) 121.3626 -DE/DX = 0.0 ! ! A20 A(16,11,19) 113.8438 -DE/DX = 0.0 ! ! A21 A(2,12,13) 122.7965 -DE/DX = 0.0 ! ! A22 A(2,12,14) 121.3462 -DE/DX = 0.0 ! ! A23 A(2,12,19) 95.4103 -DE/DX = 0.0 ! ! A24 A(13,12,14) 112.4727 -DE/DX = 0.0 ! ! A25 A(13,12,19) 88.8174 -DE/DX = 0.0 ! ! A26 A(14,12,19) 104.2013 -DE/DX = 0.0 ! ! A27 A(3,15,11) 97.6472 -DE/DX = 0.0 ! ! A28 A(3,15,16) 123.9971 -DE/DX = 0.0 ! ! A29 A(3,15,17) 122.2079 -DE/DX = 0.0 ! ! A30 A(11,15,17) 100.1702 -DE/DX = 0.0 ! ! A31 A(16,15,17) 113.3649 -DE/DX = 0.0 ! ! A32 A(11,19,12) 96.1341 -DE/DX = 0.0 ! ! A33 A(11,19,18) 130.475 -DE/DX = 0.0 ! ! A34 A(12,19,18) 105.3041 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1765 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -173.1204 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9084 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 6.9646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8433 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4654 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2453 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.446 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1674 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -174.0858 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 171.6913 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) -1.2272 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -160.352 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) -2.6931 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 107.5639 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 26.9921 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -175.349 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -65.092 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.9534 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -178.66 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 174.911 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -5.7025 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) 59.3308 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -21.5341 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 166.4965 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) -113.4166 -DE/DX = 0.0 ! ! D27 D(4,3,15,16) 165.7185 -DE/DX = 0.0 ! ! D28 D(4,3,15,17) -6.2508 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.3374 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.1025 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.3028 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.2572 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0883 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7912 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.4891 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.2139 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) -39.956 -DE/DX = 0.0 ! ! D38 D(19,11,15,17) -164.7374 -DE/DX = 0.0 ! ! D39 D(15,11,19,12) -14.066 -DE/DX = 0.0 ! ! D40 D(15,11,19,18) 102.0816 -DE/DX = 0.0 ! ! D41 D(16,11,19,12) 18.1879 -DE/DX = 0.0 ! ! D42 D(16,11,19,18) 134.3355 -DE/DX = 0.0 ! ! D43 D(2,12,19,11) 63.6146 -DE/DX = 0.0 ! ! D44 D(2,12,19,18) -71.3173 -DE/DX = 0.0 ! ! D45 D(13,12,19,11) -59.2218 -DE/DX = 0.0 ! ! D46 D(13,12,19,18) 165.8463 -DE/DX = 0.0 ! ! D47 D(14,12,19,11) -172.1236 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:52:54 2017.