Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4276. 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: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\bb_3_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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 2.71874 -1.13161 -0.46594 C 1.57735 -1.55521 0.12499 C 0.59288 -0.613 0.65723 C 0.883 0.81354 0.52021 C 2.11817 1.20241 -0.1536 C 2.998 0.28272 -0.61383 H -1.24099 -0.48032 1.79568 H 3.45911 -1.83506 -0.84702 H 1.3588 -2.61583 0.24259 C -0.60875 -1.06051 1.13358 C -0.04338 1.75727 0.87076 H 2.30682 2.27117 -0.26132 H 3.92656 0.56952 -1.1021 H 0.06037 2.79931 0.59195 S -1.98748 -0.15704 -0.6108 O -1.47007 1.19461 -0.52761 O -3.24984 -0.6739 -0.19692 H -0.86413 1.57626 1.55516 H -0.86368 -2.11176 1.1537 Add virtual bond connecting atoms O16 and C11 Dist= 3.92D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3533 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4492 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.463 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4622 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3679 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3681 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3534 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0754 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4497 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4255 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2024 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8354 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5678 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5968 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6568 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4094 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9242 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4345 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4739 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7432 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1021 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9731 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4951 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7363 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9365 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3243 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2121 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8846 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9033 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3697 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.0965 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7977 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1785 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 96.0742 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0099 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 98.8094 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.2999 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 129.6036 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.465 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 108.3024 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0568 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8926 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9572 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1214 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3425 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.5935 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6708 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3931 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3733 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.7147 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.2589 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.3997 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9569 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.4706 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.2945 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2192 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.01 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.2994 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -25.9406 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.3488 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6915 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9227 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.2425 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.3717 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -167.025 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -62.6114 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.7365 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.3101 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 109.7237 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.9285 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.0596 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0071 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.5815 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3519 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 55.6832 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 179.6319 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 105.0906 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) 76.6997 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 2.718744 -1.131608 -0.465935 2 6 0 1.577353 -1.555213 0.124994 3 6 0 0.592876 -0.613004 0.657227 4 6 0 0.883001 0.813541 0.520212 5 6 0 2.118169 1.202407 -0.153602 6 6 0 2.998004 0.282720 -0.613833 7 1 0 -1.240987 -0.480315 1.795680 8 1 0 3.459107 -1.835055 -0.847019 9 1 0 1.358799 -2.615829 0.242587 10 6 0 -0.608754 -1.060505 1.133580 11 6 0 -0.043377 1.757273 0.870761 12 1 0 2.306816 2.271173 -0.261315 13 1 0 3.926562 0.569523 -1.102104 14 1 0 0.060372 2.799310 0.591945 15 16 0 -1.987484 -0.157044 -0.610801 16 8 0 -1.470068 1.194612 -0.527606 17 8 0 -3.249835 -0.673896 -0.196923 18 1 0 -0.864126 1.576262 1.555156 19 1 0 -0.863680 -2.111759 1.153704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353297 0.000000 3 C 2.459626 1.462951 0.000000 4 C 2.850621 2.499863 1.462182 0.000000 5 C 2.430199 2.823927 2.505929 1.459754 0.000000 6 C 1.449201 2.437645 2.864010 2.457858 1.353420 7 H 4.606360 3.448135 2.162576 2.795033 4.232633 8 H 1.090046 2.136380 3.459978 3.939632 3.391919 9 H 2.134096 1.089266 2.184004 3.473332 3.913123 10 C 3.692661 2.457854 1.367876 2.472570 3.770108 11 C 4.214463 3.762379 2.463458 1.368098 2.455499 12 H 3.433726 3.914407 3.478475 2.182367 1.090619 13 H 2.181142 3.396919 3.950579 3.457559 2.137869 14 H 4.861910 4.634776 3.454231 2.150614 2.709330 15 S 4.808258 3.899273 2.911023 3.234333 4.348968 16 O 4.791790 4.156224 2.987816 2.603857 3.607684 17 O 5.992145 4.917529 3.936967 4.450515 5.686638 18 H 4.924868 4.220464 2.778852 2.169172 3.457413 19 H 4.051875 2.706775 2.148095 3.465485 4.645877 6 7 8 9 10 6 C 0.000000 7 H 4.935283 0.000000 8 H 2.179900 5.559682 0.000000 9 H 3.438319 3.705591 2.491615 0.000000 10 C 4.226868 1.083843 4.590228 2.661610 0.000000 11 C 3.691656 2.701212 5.303111 4.635161 2.885931 12 H 2.134468 4.938504 4.304873 5.003543 4.641806 13 H 1.087605 6.016882 2.462839 4.306747 5.312661 14 H 4.051766 3.728063 5.924471 5.579578 3.954652 15 S 5.004847 2.540258 5.704110 4.239281 2.400001 16 O 4.560992 2.873241 5.794624 4.807821 2.930350 17 O 6.334384 2.836091 6.839650 5.020337 2.982451 18 H 4.614522 2.104610 6.008150 4.923196 2.682439 19 H 4.875482 1.793350 4.771367 2.454309 1.081909 11 12 13 14 15 11 C 0.000000 12 H 2.658777 0.000000 13 H 4.589484 2.495219 0.000000 14 H 1.083671 2.460385 4.773801 0.000000 15 S 3.104704 4.945644 5.978730 3.792142 0.000000 16 O 2.075443 3.936337 5.463003 2.484089 1.449695 17 O 4.163160 6.289193 7.339354 4.862401 1.425469 18 H 1.083877 3.719858 5.570031 1.810613 2.992934 19 H 3.965143 5.591459 5.935011 5.028722 2.863097 16 17 18 19 16 O 0.000000 17 O 2.601585 0.000000 18 H 2.202435 3.718145 0.000000 19 H 3.758537 3.096026 3.709806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718744 -1.131608 -0.465935 2 6 0 1.577353 -1.555213 0.124994 3 6 0 0.592876 -0.613004 0.657227 4 6 0 0.883001 0.813541 0.520212 5 6 0 2.118169 1.202407 -0.153602 6 6 0 2.998004 0.282720 -0.613833 7 1 0 -1.240987 -0.480315 1.795680 8 1 0 3.459107 -1.835055 -0.847019 9 1 0 1.358799 -2.615829 0.242587 10 6 0 -0.608754 -1.060505 1.133580 11 6 0 -0.043377 1.757273 0.870761 12 1 0 2.306816 2.271173 -0.261315 13 1 0 3.926562 0.569523 -1.102104 14 1 0 0.060372 2.799310 0.591945 15 16 0 -1.987484 -0.157044 -0.610801 16 8 0 -1.470068 1.194612 -0.527606 17 8 0 -3.249835 -0.673896 -0.196923 18 1 0 -0.864126 1.576262 1.555156 19 1 0 -0.863680 -2.111759 1.153704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9878133 0.6899063 0.5922339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0496789774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372029574345E-02 A.U. after 22 cycles NFock= 21 Conv=0.71D-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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.74D-03 Max=7.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.02D-04 Max=4.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.29D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.09D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.34D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.89D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.99D-09 Max=4.18D-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 -- -1.17142 -1.10103 -1.08438 -1.01766 -0.99157 Alpha occ. eigenvalues -- -0.90492 -0.84720 -0.77446 -0.74734 -0.71695 Alpha occ. eigenvalues -- -0.63587 -0.61273 -0.59315 -0.56151 -0.54524 Alpha occ. eigenvalues -- -0.54113 -0.53051 -0.51947 -0.51196 -0.49637 Alpha occ. eigenvalues -- -0.48188 -0.45661 -0.44472 -0.43493 -0.42920 Alpha occ. eigenvalues -- -0.40083 -0.38047 -0.34449 -0.31300 Alpha virt. eigenvalues -- -0.03663 -0.01451 0.02185 0.03152 0.04064 Alpha virt. eigenvalues -- 0.08960 0.10143 0.13947 0.14110 0.15668 Alpha virt. eigenvalues -- 0.16640 0.18135 0.18747 0.19132 0.20462 Alpha virt. eigenvalues -- 0.20710 0.21111 0.21259 0.21361 0.22100 Alpha virt. eigenvalues -- 0.22215 0.22365 0.23530 0.28043 0.28985 Alpha virt. eigenvalues -- 0.29533 0.30132 0.33217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.255719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136359 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.073117 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218936 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823802 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858799 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840153 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.100810 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856696 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846129 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852052 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809348 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.630852 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624277 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852354 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824586 Mulliken charges: 1 1 C -0.059364 2 C -0.255719 3 C 0.197146 4 C -0.136359 5 C -0.073117 6 C -0.218936 7 H 0.176198 8 H 0.141201 9 H 0.159847 10 C -0.533793 11 C -0.100810 12 H 0.143304 13 H 0.153871 14 H 0.147948 15 S 1.190652 16 O -0.630852 17 O -0.624277 18 H 0.147646 19 H 0.175414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081837 2 C -0.095872 3 C 0.197146 4 C -0.136359 5 C 0.070187 6 C -0.065065 10 C -0.182182 11 C 0.194784 15 S 1.190652 16 O -0.630852 17 O -0.624277 APT charges: 1 1 C -0.059364 2 C -0.255719 3 C 0.197146 4 C -0.136359 5 C -0.073117 6 C -0.218936 7 H 0.176198 8 H 0.141201 9 H 0.159847 10 C -0.533793 11 C -0.100810 12 H 0.143304 13 H 0.153871 14 H 0.147948 15 S 1.190652 16 O -0.630852 17 O -0.624277 18 H 0.147646 19 H 0.175414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081837 2 C -0.095872 3 C 0.197146 4 C -0.136359 5 C 0.070187 6 C -0.065065 10 C -0.182182 11 C 0.194784 15 S 1.190652 16 O -0.630852 17 O -0.624277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5788 Y= 0.6020 Z= -0.4847 Tot= 2.6921 N-N= 3.370496789774D+02 E-N=-6.026167376202D+02 KE=-3.430806666955D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.176 15.302 106.450 -20.301 -1.654 37.766 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 -0.000037912 -0.000023487 0.000026993 2 6 0.000012583 0.000000164 -0.000008757 3 6 -0.000170641 -0.000168672 0.000104075 4 6 0.000092778 -0.000036564 -0.000027692 5 6 0.000080016 -0.000040580 -0.000033737 6 6 -0.000018144 0.000039293 0.000004255 7 1 -0.000008534 -0.000003020 -0.000008082 8 1 0.000009555 0.000003021 -0.000006269 9 1 -0.000015419 0.000019282 -0.000011956 10 6 0.000192559 0.000085503 -0.000174257 11 6 0.001730212 0.000787486 0.001830657 12 1 -0.000004873 0.000002400 0.000003778 13 1 0.000013899 -0.000006826 -0.000001057 14 1 -0.000010286 0.000020116 0.000028497 15 16 0.000037008 0.000052032 0.000106398 16 8 -0.001948707 -0.000842158 -0.001840682 17 8 0.000067321 0.000036302 -0.000025493 18 1 -0.000019103 0.000043487 0.000012689 19 1 -0.000002311 0.000032221 0.000020641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948707 RMS 0.000513949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002305751 RMS 0.000272892 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03851 0.00523 0.00671 0.00855 0.01077 Eigenvalues --- 0.01488 0.01732 0.01919 0.02255 0.02281 Eigenvalues --- 0.02377 0.02632 0.02811 0.03046 0.03246 Eigenvalues --- 0.03428 0.05980 0.07383 0.07955 0.08801 Eigenvalues --- 0.09439 0.10343 0.10710 0.10943 0.11153 Eigenvalues --- 0.11202 0.13458 0.14781 0.14936 0.16348 Eigenvalues --- 0.18319 0.21414 0.25267 0.26236 0.26416 Eigenvalues --- 0.26605 0.27228 0.27447 0.27681 0.28042 Eigenvalues --- 0.30722 0.40028 0.40708 0.43295 0.44804 Eigenvalues --- 0.49138 0.60478 0.64319 0.68053 0.70959 Eigenvalues --- 0.84555 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69092 -0.32339 0.29386 -0.26019 0.24265 R20 R18 A27 D35 R7 1 -0.16678 0.14857 -0.14531 0.11230 0.11035 RFO step: Lambda0=8.563290922D-05 Lambda=-9.71896705D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01851627 RMS(Int)= 0.00022204 Iteration 2 RMS(Cart)= 0.00032757 RMS(Int)= 0.00006298 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55736 -0.00002 0.00000 0.00181 0.00181 2.55917 R2 2.73859 0.00003 0.00000 -0.00228 -0.00228 2.73631 R3 2.05989 0.00001 0.00000 0.00023 0.00023 2.06012 R4 2.76458 -0.00003 0.00000 -0.00348 -0.00348 2.76110 R5 2.05841 -0.00002 0.00000 -0.00003 -0.00003 2.05839 R6 2.76312 0.00003 0.00000 -0.00544 -0.00544 2.75768 R7 2.58491 -0.00025 0.00000 0.00746 0.00746 2.59237 R8 2.75854 0.00006 0.00000 -0.00203 -0.00203 2.75651 R9 2.58533 0.00019 0.00000 0.00474 0.00474 2.59007 R10 2.55759 -0.00002 0.00000 0.00144 0.00144 2.55903 R11 2.06097 0.00000 0.00000 0.00004 0.00004 2.06101 R12 2.05528 0.00001 0.00000 0.00011 0.00011 2.05539 R13 2.04817 0.00000 0.00000 0.00231 0.00231 2.05047 R14 2.04451 -0.00003 0.00000 0.00122 0.00122 2.04573 R15 2.04784 0.00001 0.00000 0.00024 0.00024 2.04808 R16 3.92202 0.00231 0.00000 0.00200 0.00200 3.92402 R17 2.04823 -0.00012 0.00000 0.00009 0.00009 2.04832 R18 2.73953 -0.00012 0.00000 0.00825 0.00825 2.74778 R19 2.69375 -0.00008 0.00000 0.00461 0.00461 2.69835 R20 4.16200 0.00040 0.00000 0.00818 0.00818 4.17018 A1 2.10898 0.00001 0.00000 -0.00018 -0.00018 2.10880 A2 2.12176 0.00001 0.00000 -0.00068 -0.00068 2.12108 A3 2.05245 -0.00001 0.00000 0.00085 0.00086 2.05331 A4 2.12331 -0.00001 0.00000 -0.00086 -0.00086 2.12245 A5 2.11899 0.00002 0.00000 -0.00051 -0.00051 2.11848 A6 2.04071 -0.00001 0.00000 0.00137 0.00137 2.04208 A7 2.04962 0.00003 0.00000 0.00136 0.00136 2.05098 A8 2.10267 0.00003 0.00000 0.00042 0.00042 2.10308 A9 2.12482 -0.00007 0.00000 -0.00244 -0.00245 2.12237 A10 2.06127 -0.00003 0.00000 0.00104 0.00104 2.06231 A11 2.11138 -0.00008 0.00000 -0.00143 -0.00143 2.10995 A12 2.10304 0.00012 0.00000 0.00001 0.00000 2.10304 A13 2.12470 0.00000 0.00000 -0.00085 -0.00085 2.12385 A14 2.04093 0.00000 0.00000 0.00111 0.00111 2.04204 A15 2.11751 0.00001 0.00000 -0.00026 -0.00026 2.11724 A16 2.09810 0.00000 0.00000 -0.00053 -0.00053 2.09756 A17 2.05747 -0.00001 0.00000 0.00097 0.00097 2.05845 A18 2.12761 0.00001 0.00000 -0.00044 -0.00044 2.12717 A19 2.15321 0.00000 0.00000 -0.00627 -0.00660 2.14661 A20 2.13099 0.00002 0.00000 -0.00436 -0.00469 2.12630 A21 1.95124 -0.00002 0.00000 -0.00300 -0.00334 1.94790 A22 2.13242 -0.00001 0.00000 -0.00131 -0.00131 2.13111 A23 1.67681 0.00034 0.00000 -0.00380 -0.00380 1.67301 A24 2.16438 0.00011 0.00000 0.00001 0.00000 2.16438 A25 1.72455 0.00015 0.00000 0.00484 0.00484 1.72939 A26 1.97746 -0.00005 0.00000 0.00077 0.00077 1.97823 A27 2.26201 -0.00002 0.00000 -0.01544 -0.01544 2.24658 A28 2.13742 -0.00020 0.00000 -0.00956 -0.00956 2.12785 A29 1.89023 -0.00005 0.00000 -0.01473 -0.01473 1.87550 D1 -0.01844 -0.00001 0.00000 -0.00183 -0.00183 -0.02027 D2 -3.13972 -0.00003 0.00000 -0.00160 -0.00160 -3.14132 D3 3.12339 0.00000 0.00000 -0.00119 -0.00119 3.12221 D4 0.00212 -0.00001 0.00000 -0.00096 -0.00096 0.00116 D5 0.00598 0.00000 0.00000 -0.00129 -0.00129 0.00469 D6 -3.13450 0.00001 0.00000 -0.00043 -0.00043 -3.13493 D7 -3.13585 -0.00001 0.00000 -0.00190 -0.00190 -3.13775 D8 0.00686 -0.00001 0.00000 -0.00105 -0.00105 0.00581 D9 0.00651 0.00000 0.00000 0.00401 0.00401 0.01053 D10 3.03189 -0.00004 0.00000 -0.00236 -0.00236 3.02953 D11 3.12866 0.00002 0.00000 0.00377 0.00378 3.13243 D12 -0.12915 -0.00002 0.00000 -0.00259 -0.00260 -0.13175 D13 0.01670 0.00001 0.00000 -0.00316 -0.00316 0.01354 D14 3.02763 0.00001 0.00000 -0.00646 -0.00646 3.02117 D15 -3.00711 0.00005 0.00000 0.00309 0.00309 -3.00402 D16 0.00383 0.00004 0.00000 -0.00022 -0.00022 0.00361 D17 2.81015 0.00003 0.00000 -0.03899 -0.03894 2.77122 D18 0.02268 0.00003 0.00000 0.01054 0.01049 0.03317 D19 -0.45275 -0.00001 0.00000 -0.04536 -0.04531 -0.49806 D20 3.04296 -0.00001 0.00000 0.00417 0.00412 3.04708 D21 -0.02952 -0.00002 0.00000 0.00026 0.00025 -0.02927 D22 3.12279 -0.00001 0.00000 0.00072 0.00072 3.12351 D23 -3.04111 0.00000 0.00000 0.00366 0.00366 -3.03745 D24 0.11121 0.00001 0.00000 0.00412 0.00412 0.11533 D25 -2.91514 0.00006 0.00000 0.01214 0.01214 -2.90300 D26 -1.09277 0.00046 0.00000 0.01508 0.01508 -1.07769 D27 0.37937 -0.00030 0.00000 0.01659 0.01659 0.39596 D28 0.09268 0.00004 0.00000 0.00883 0.00883 0.10151 D29 1.91504 0.00044 0.00000 0.01177 0.01177 1.92682 D30 -2.89600 -0.00032 0.00000 0.01328 0.01328 -2.88272 D31 0.01849 0.00001 0.00000 0.00202 0.00202 0.02051 D32 -3.12426 0.00001 0.00000 0.00113 0.00113 -3.12313 D33 -3.13429 0.00000 0.00000 0.00154 0.00154 -3.13275 D34 0.00614 0.00000 0.00000 0.00065 0.00065 0.00679 D35 0.97185 -0.00007 0.00000 0.01740 0.01741 0.98926 D36 3.13517 0.00004 0.00000 0.01619 0.01618 -3.13183 D37 1.83418 -0.00006 0.00000 -0.01329 -0.01328 1.82090 D38 1.33866 0.00007 0.00000 -0.00617 -0.00618 1.33248 Item Value Threshold Converged? Maximum Force 0.002306 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.100272 0.001800 NO RMS Displacement 0.018480 0.001200 NO Predicted change in Energy=-5.900229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720884 -1.129463 -0.464622 2 6 0 1.572769 -1.551878 0.116243 3 6 0 0.590745 -0.608788 0.646385 4 6 0 0.884450 0.814697 0.516050 5 6 0 2.124176 1.203983 -0.146735 6 6 0 3.005878 0.283372 -0.603770 7 1 0 -1.234962 -0.482735 1.800170 8 1 0 3.460925 -1.834510 -0.843716 9 1 0 1.349335 -2.612321 0.225803 10 6 0 -0.621163 -1.053181 1.110820 11 6 0 -0.046759 1.759715 0.860066 12 1 0 2.316387 2.272645 -0.249262 13 1 0 3.939046 0.570218 -1.083283 14 1 0 0.056257 2.800312 0.575178 15 16 0 -1.985644 -0.181515 -0.586004 16 8 0 -1.467215 1.176124 -0.537641 17 8 0 -3.252402 -0.670137 -0.143861 18 1 0 -0.866321 1.581491 1.546684 19 1 0 -0.874894 -2.105435 1.128204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458237 1.461109 0.000000 4 C 2.848502 2.496859 1.459302 0.000000 5 C 2.429420 2.822761 2.503316 1.458680 0.000000 6 C 1.447993 2.437285 2.862115 2.456981 1.354180 7 H 4.603940 3.444131 2.163404 2.797178 4.233116 8 H 1.090167 2.136945 3.458429 3.937700 3.391920 9 H 2.134644 1.089250 2.183230 3.470564 3.911949 10 C 3.695553 2.459923 1.371826 2.471759 3.770030 11 C 4.214498 3.760691 2.462089 1.370604 2.456714 12 H 3.432832 3.913251 3.476015 2.182145 1.090639 13 H 2.180728 3.397266 3.948788 3.456615 2.138348 14 H 4.860510 4.631630 3.451480 2.152224 2.710298 15 S 4.802576 3.877286 2.887754 3.231779 4.359264 16 O 4.781342 4.136552 2.970358 2.602157 3.612710 17 O 5.999501 4.911966 3.924033 4.444521 5.693850 18 H 4.925715 4.220583 2.780450 2.171493 3.457348 19 H 4.052066 2.705836 2.149465 3.463697 4.644582 6 7 8 9 10 6 C 0.000000 7 H 4.934630 0.000000 8 H 2.179464 5.555969 0.000000 9 H 3.437639 3.700319 2.491521 0.000000 10 C 4.228666 1.085063 4.592835 2.664026 0.000000 11 C 3.693372 2.706327 5.303317 4.633149 2.881875 12 H 2.135013 4.940078 4.304888 5.002376 4.641136 13 H 1.087666 6.016093 2.463474 4.306839 5.314604 14 H 4.052798 3.734468 5.923395 5.575905 3.949079 15 S 5.013155 2.519540 5.697712 4.205940 2.345383 16 O 4.561791 2.875955 5.783093 4.782062 2.898798 17 O 6.347185 2.807925 6.849404 5.008464 2.940131 18 H 4.615570 2.112150 6.009005 4.923608 2.681712 19 H 4.875092 1.792859 4.770870 2.453254 1.082552 11 12 13 14 15 11 C 0.000000 12 H 2.660482 0.000000 13 H 4.591094 2.495370 0.000000 14 H 1.083797 2.462991 4.774921 0.000000 15 S 3.101414 4.964248 5.992857 3.795918 0.000000 16 O 2.076502 3.949830 5.467403 2.489442 1.454060 17 O 4.145866 6.299404 7.357847 4.848532 1.427907 18 H 1.083924 3.719240 5.570543 1.811215 2.984867 19 H 3.961956 5.590104 5.934965 5.023867 2.806019 16 17 18 19 16 O 0.000000 17 O 2.598199 0.000000 18 H 2.206764 3.690685 0.000000 19 H 3.727534 3.054632 3.710609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717915 -1.140468 -0.450248 2 6 0 1.564202 -1.555372 0.124908 3 6 0 0.583760 -0.605781 0.646301 4 6 0 0.885416 0.815815 0.513528 5 6 0 2.131067 1.196886 -0.142893 6 6 0 3.010860 0.270495 -0.591855 7 1 0 -1.248220 -0.467108 1.788640 8 1 0 3.456669 -1.850354 -0.822766 9 1 0 1.334769 -2.614347 0.236255 10 6 0 -0.633153 -1.042691 1.104710 11 6 0 -0.043078 1.766523 0.849102 12 1 0 2.329275 2.264257 -0.247421 13 1 0 3.948339 0.551215 -1.066560 14 1 0 0.066898 2.805733 0.561761 15 16 0 -1.982957 -0.169267 -0.602916 16 8 0 -1.457994 1.185890 -0.555440 17 8 0 -3.254808 -0.650196 -0.167001 18 1 0 -0.867658 1.594472 1.531273 19 1 0 -0.892284 -2.093600 1.123675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126870 0.6911942 0.5921337 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3542295438 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\bb_3_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003479 0.001092 0.001695 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372762398416E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059790 0.000066475 -0.000030123 2 6 -0.000081818 0.000030010 0.000082554 3 6 0.000375044 0.000143280 -0.000138779 4 6 0.000120972 -0.000180145 -0.000060175 5 6 -0.000059434 0.000018380 0.000045282 6 6 0.000016463 -0.000079784 -0.000005718 7 1 0.000022146 0.000010191 0.000107705 8 1 -0.000000989 -0.000000415 -0.000002752 9 1 0.000000247 -0.000001741 -0.000002543 10 6 -0.000340034 -0.000083944 -0.000042676 11 6 -0.000206170 0.000062231 -0.000060265 12 1 -0.000000054 0.000000649 -0.000001340 13 1 0.000000898 0.000000645 -0.000001908 14 1 -0.000004333 0.000002529 -0.000007512 15 16 -0.000034265 -0.000095660 -0.000136299 16 8 0.000165495 0.000208554 0.000107412 17 8 -0.000072025 -0.000028670 0.000047397 18 1 0.000006668 0.000005800 0.000024010 19 1 0.000031399 -0.000078385 0.000075728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375044 RMS 0.000101476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000350029 RMS 0.000072653 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.04055 0.00532 0.00669 0.00853 0.01076 Eigenvalues --- 0.01492 0.01741 0.01923 0.02255 0.02284 Eigenvalues --- 0.02390 0.02723 0.02812 0.03044 0.03231 Eigenvalues --- 0.03430 0.05979 0.07382 0.07954 0.08800 Eigenvalues --- 0.09437 0.10343 0.10710 0.10943 0.11153 Eigenvalues --- 0.11202 0.13466 0.14781 0.14936 0.16349 Eigenvalues --- 0.18326 0.21414 0.25267 0.26236 0.26416 Eigenvalues --- 0.26605 0.27228 0.27447 0.27681 0.28042 Eigenvalues --- 0.30720 0.40028 0.40707 0.43295 0.44803 Eigenvalues --- 0.49137 0.60476 0.64319 0.68053 0.70959 Eigenvalues --- 0.84520 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.68331 -0.32868 0.29211 -0.26725 0.24348 R20 R18 A27 D35 R7 1 -0.16019 0.15042 -0.14758 0.11520 0.11407 RFO step: Lambda0=5.828464036D-07 Lambda=-1.02299727D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127132 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00005 0.00000 0.00000 0.00000 2.55917 R2 2.73631 -0.00007 0.00000 0.00002 0.00002 2.73634 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76110 -0.00006 0.00000 0.00001 0.00001 2.76111 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75768 -0.00002 0.00000 0.00018 0.00018 2.75786 R7 2.59237 0.00035 0.00000 0.00000 0.00000 2.59237 R8 2.75651 -0.00003 0.00000 0.00007 0.00007 2.75657 R9 2.59007 0.00020 0.00000 -0.00015 -0.00015 2.58992 R10 2.55903 0.00003 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05047 0.00006 0.00000 0.00000 0.00000 2.05048 R14 2.04573 0.00007 0.00000 0.00008 0.00008 2.04580 R15 2.04808 0.00000 0.00000 -0.00004 -0.00004 2.04804 R16 3.92402 -0.00008 0.00000 0.00196 0.00196 3.92598 R17 2.04832 0.00002 0.00000 -0.00002 -0.00002 2.04830 R18 2.74778 0.00016 0.00000 -0.00029 -0.00029 2.74749 R19 2.69835 0.00009 0.00000 -0.00010 -0.00010 2.69826 R20 4.17018 0.00000 0.00000 0.00112 0.00112 4.17130 A1 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A2 2.12108 0.00001 0.00000 0.00002 0.00002 2.12110 A3 2.05331 0.00001 0.00000 0.00000 0.00000 2.05331 A4 2.12245 0.00002 0.00000 0.00004 0.00004 2.12249 A5 2.11848 -0.00001 0.00000 -0.00003 -0.00003 2.11846 A6 2.04208 -0.00001 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10308 -0.00007 0.00000 -0.00007 -0.00007 2.10302 A9 2.12237 0.00007 0.00000 0.00017 0.00017 2.12255 A10 2.06231 -0.00001 0.00000 -0.00006 -0.00006 2.06225 A11 2.10995 0.00012 0.00000 0.00023 0.00023 2.11018 A12 2.10304 -0.00011 0.00000 -0.00006 -0.00006 2.10298 A13 2.12385 0.00002 0.00000 0.00002 0.00002 2.12387 A14 2.04204 -0.00001 0.00000 -0.00002 -0.00002 2.04202 A15 2.11724 -0.00001 0.00000 0.00000 0.00000 2.11725 A16 2.09756 -0.00001 0.00000 0.00003 0.00003 2.09759 A17 2.05845 0.00001 0.00000 -0.00002 -0.00002 2.05842 A18 2.12717 0.00001 0.00000 -0.00001 -0.00001 2.12717 A19 2.14661 -0.00004 0.00000 0.00003 0.00003 2.14664 A20 2.12630 -0.00002 0.00000 0.00007 0.00007 2.12638 A21 1.94790 0.00001 0.00000 0.00011 0.00011 1.94801 A22 2.13111 -0.00002 0.00000 0.00012 0.00012 2.13123 A23 1.67301 0.00019 0.00000 0.00007 0.00007 1.67308 A24 2.16438 -0.00002 0.00000 -0.00001 -0.00001 2.16437 A25 1.72939 -0.00017 0.00000 -0.00050 -0.00050 1.72889 A26 1.97823 0.00003 0.00000 0.00000 0.00000 1.97822 A27 2.24658 -0.00002 0.00000 0.00043 0.00043 2.24700 A28 2.12785 0.00015 0.00000 0.00043 0.00043 2.12829 A29 1.87550 0.00010 0.00000 0.00071 0.00071 1.87621 D1 -0.02027 0.00002 0.00000 0.00015 0.00015 -0.02012 D2 -3.14132 0.00002 0.00000 -0.00002 -0.00002 -3.14134 D3 3.12221 0.00000 0.00000 0.00014 0.00014 3.12234 D4 0.00116 0.00001 0.00000 -0.00003 -0.00003 0.00112 D5 0.00469 -0.00001 0.00000 0.00015 0.00015 0.00484 D6 -3.13493 -0.00001 0.00000 0.00012 0.00012 -3.13481 D7 -3.13775 0.00001 0.00000 0.00016 0.00016 -3.13759 D8 0.00581 0.00000 0.00000 0.00013 0.00013 0.00594 D9 0.01053 0.00000 0.00000 -0.00049 -0.00049 0.01004 D10 3.02953 0.00005 0.00000 0.00038 0.00038 3.02991 D11 3.13243 -0.00001 0.00000 -0.00033 -0.00033 3.13211 D12 -0.13175 0.00004 0.00000 0.00054 0.00054 -0.13120 D13 0.01354 -0.00002 0.00000 0.00054 0.00054 0.01408 D14 3.02117 0.00001 0.00000 0.00141 0.00141 3.02258 D15 -3.00402 -0.00006 0.00000 -0.00033 -0.00033 -3.00435 D16 0.00361 -0.00004 0.00000 0.00055 0.00055 0.00416 D17 2.77122 -0.00010 0.00000 0.00116 0.00116 2.77237 D18 0.03317 0.00005 0.00000 0.00045 0.00045 0.03362 D19 -0.49806 -0.00005 0.00000 0.00205 0.00205 -0.49601 D20 3.04708 0.00010 0.00000 0.00134 0.00134 3.04842 D21 -0.02927 0.00003 0.00000 -0.00027 -0.00027 -0.02954 D22 3.12351 0.00002 0.00000 -0.00030 -0.00030 3.12321 D23 -3.03745 -0.00002 0.00000 -0.00116 -0.00116 -3.03861 D24 0.11533 -0.00003 0.00000 -0.00119 -0.00119 0.11414 D25 -2.90300 -0.00008 0.00000 -0.00090 -0.00090 -2.90389 D26 -1.07769 -0.00016 0.00000 -0.00143 -0.00143 -1.07912 D27 0.39596 0.00000 0.00000 -0.00175 -0.00175 0.39421 D28 0.10151 -0.00005 0.00000 0.00000 0.00000 0.10151 D29 1.92682 -0.00013 0.00000 -0.00053 -0.00053 1.92628 D30 -2.88272 0.00004 0.00000 -0.00086 -0.00086 -2.88357 D31 0.02051 -0.00001 0.00000 -0.00008 -0.00008 0.02043 D32 -3.12313 -0.00001 0.00000 -0.00005 -0.00005 -3.12318 D33 -3.13275 -0.00001 0.00000 -0.00005 -0.00005 -3.13280 D34 0.00679 0.00000 0.00000 -0.00002 -0.00002 0.00678 D35 0.98926 0.00001 0.00000 -0.00060 -0.00060 0.98866 D36 -3.13183 0.00001 0.00000 -0.00058 -0.00058 -3.13241 D37 1.82090 -0.00002 0.00000 -0.00105 -0.00105 1.81985 D38 1.33248 -0.00003 0.00000 -0.00112 -0.00112 1.33136 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004431 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-2.200715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721182 -1.129567 -0.464416 2 6 0 1.573288 -1.552121 0.116777 3 6 0 0.590875 -0.609171 0.646465 4 6 0 0.884261 0.814454 0.515854 5 6 0 2.123770 1.203837 -0.147359 6 6 0 3.005644 0.283323 -0.604228 7 1 0 -1.235058 -0.482947 1.799908 8 1 0 3.461436 -1.834506 -0.843273 9 1 0 1.350254 -2.612604 0.226812 10 6 0 -0.620599 -1.053981 1.111630 11 6 0 -0.046427 1.759509 0.860869 12 1 0 2.315626 2.272516 -0.250356 13 1 0 3.938607 0.570274 -1.084087 14 1 0 0.056650 2.800246 0.576589 15 16 0 -1.987008 -0.179566 -0.588348 16 8 0 -1.468139 1.177664 -0.537827 17 8 0 -3.253181 -0.669239 -0.145857 18 1 0 -0.866124 1.580908 1.547215 19 1 0 -0.873566 -2.106437 1.130340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461115 0.000000 4 C 2.848583 2.496938 1.459399 0.000000 5 C 2.429444 2.822783 2.503383 1.458716 0.000000 6 C 1.448006 2.437283 2.862148 2.457021 1.354170 7 H 4.604033 3.444252 2.163422 2.797063 4.233063 8 H 1.090160 2.136947 3.458452 3.937772 3.391928 9 H 2.134629 1.089255 2.183233 3.470652 3.911976 10 C 3.695556 2.459881 1.371825 2.471964 3.770193 11 C 4.214593 3.760856 2.462269 1.370527 2.456634 12 H 3.432851 3.913273 3.476086 2.182161 1.090638 13 H 2.180728 3.397260 3.948824 3.456655 2.138339 14 H 4.860746 4.631924 3.451726 2.152208 2.710279 15 S 4.804676 3.880311 2.890468 3.232882 4.359675 16 O 4.783212 4.138902 2.972351 2.603066 3.613165 17 O 6.000533 4.913579 3.925322 4.444957 5.693859 18 H 4.925656 4.220515 2.780403 2.171406 3.457345 19 H 4.052127 2.705858 2.149541 3.463980 4.644831 6 7 8 9 10 6 C 0.000000 7 H 4.934633 0.000000 8 H 2.179470 5.556094 0.000000 9 H 3.437636 3.700528 2.491508 0.000000 10 C 4.228734 1.085066 4.592807 2.663920 0.000000 11 C 3.693342 2.706150 5.303409 4.633370 2.882408 12 H 2.135004 4.939991 4.304889 5.002403 4.641336 13 H 1.087670 6.016105 2.463464 4.306825 5.314672 14 H 4.052876 3.734217 5.923640 5.576262 3.949684 15 S 5.014089 2.522149 5.699944 4.209688 2.349808 16 O 4.562784 2.876971 5.785083 4.784783 2.901598 17 O 6.347470 2.809543 6.850571 5.010705 2.942752 18 H 4.615520 2.111744 6.008932 4.923549 2.681912 19 H 4.875239 1.792964 4.770885 2.453149 1.082593 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591038 2.495356 0.000000 14 H 1.083778 2.462785 4.774957 0.000000 15 S 3.102595 4.963829 5.993407 3.796432 0.000000 16 O 2.077537 3.949458 5.468110 2.489915 1.453909 17 O 4.146757 6.298925 7.357886 4.849149 1.427857 18 H 1.083915 3.719289 5.570509 1.811191 2.986014 19 H 3.962614 5.590393 5.935106 5.024688 2.811846 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.207357 3.691571 0.000000 19 H 3.731169 3.058886 3.710843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718915 -1.139314 -0.451332 2 6 0 1.565889 -1.555267 0.124441 3 6 0 0.584795 -0.606605 0.646314 4 6 0 0.885333 0.815360 0.513887 5 6 0 2.130280 1.197527 -0.143310 6 6 0 3.010532 0.271932 -0.592985 7 1 0 -1.246978 -0.469327 1.789188 8 1 0 3.458088 -1.848509 -0.824315 9 1 0 1.337457 -2.614461 0.235803 10 6 0 -0.631260 -1.044811 1.105758 11 6 0 -0.042996 1.765440 0.851376 12 1 0 2.327532 2.265076 -0.247829 13 1 0 3.947453 0.553500 -1.068300 14 1 0 0.066369 2.805001 0.565147 15 16 0 -1.984170 -0.168437 -0.603980 16 8 0 -1.459469 1.186564 -0.553852 17 8 0 -3.254998 -0.651316 -0.167407 18 1 0 -0.867319 1.592219 1.533546 19 1 0 -0.889077 -2.096069 1.125610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111779 0.6907897 0.5919070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3099330752 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\bb_3_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000393 -0.000109 -0.000165 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776327544E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005805 -0.000006697 0.000002747 2 6 0.000008629 -0.000003518 -0.000008729 3 6 -0.000036140 -0.000013656 0.000007882 4 6 -0.000010786 0.000021533 0.000006051 5 6 0.000005754 -0.000001924 -0.000005359 6 6 -0.000001404 0.000008223 0.000000393 7 1 -0.000007095 -0.000001425 -0.000015404 8 1 0.000000255 0.000000011 0.000000237 9 1 -0.000000082 0.000000125 0.000000369 10 6 0.000031817 0.000009654 0.000007819 11 6 0.000026491 -0.000004589 0.000010261 12 1 -0.000000015 0.000000036 0.000000089 13 1 -0.000000123 -0.000000112 0.000000062 14 1 0.000001358 0.000000130 0.000000849 15 16 0.000014591 0.000001624 0.000027613 16 8 -0.000021677 -0.000020570 -0.000012279 17 8 0.000004709 0.000002321 -0.000007782 18 1 -0.000002238 -0.000001214 -0.000004277 19 1 -0.000008240 0.000010048 -0.000010542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036140 RMS 0.000011284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055205 RMS 0.000013809 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.04438 0.00526 0.00657 0.00839 0.01075 Eigenvalues --- 0.01491 0.01741 0.01932 0.02257 0.02286 Eigenvalues --- 0.02411 0.02764 0.02818 0.03039 0.03210 Eigenvalues --- 0.03428 0.05990 0.07392 0.07950 0.08802 Eigenvalues --- 0.09488 0.10346 0.10713 0.10943 0.11153 Eigenvalues --- 0.11202 0.13494 0.14781 0.14937 0.16361 Eigenvalues --- 0.18406 0.21421 0.25297 0.26236 0.26415 Eigenvalues --- 0.26605 0.27229 0.27446 0.27679 0.28042 Eigenvalues --- 0.30693 0.40043 0.40709 0.43332 0.44816 Eigenvalues --- 0.49169 0.60580 0.64319 0.68062 0.70962 Eigenvalues --- 0.85000 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.68614 -0.33134 0.29818 -0.26863 0.24660 R20 R18 A27 R7 D35 1 -0.16475 0.14655 -0.14112 0.11365 0.11080 RFO step: Lambda0=1.276885368D-09 Lambda=-3.93878808D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020786 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00001 0.00000 -0.00002 -0.00002 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00000 0.00000 -0.00002 -0.00002 2.75784 R7 2.59237 -0.00003 0.00000 0.00004 0.00004 2.59241 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58992 -0.00003 0.00000 0.00002 0.00002 2.58994 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R14 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92598 0.00000 0.00000 0.00000 0.00000 3.92598 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R18 2.74749 -0.00001 0.00000 0.00005 0.00005 2.74754 R19 2.69826 -0.00001 0.00000 0.00003 0.00003 2.69828 R20 4.17130 0.00000 0.00000 -0.00017 -0.00017 4.17113 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A8 2.10302 0.00002 0.00000 0.00002 0.00002 2.10303 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12251 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11018 -0.00003 0.00000 -0.00003 -0.00003 2.11015 A12 2.10298 0.00003 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12386 A14 2.04202 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A20 2.12638 0.00001 0.00000 0.00001 0.00001 2.12638 A21 1.94801 -0.00001 0.00000 -0.00004 -0.00004 1.94797 A22 2.13123 0.00001 0.00000 -0.00002 -0.00002 2.13121 A23 1.67308 -0.00006 0.00000 -0.00007 -0.00007 1.67301 A24 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72889 0.00004 0.00000 0.00015 0.00015 1.72904 A26 1.97822 -0.00001 0.00000 0.00001 0.00001 1.97823 A27 2.24700 0.00000 0.00000 -0.00005 -0.00005 2.24695 A28 2.12829 -0.00004 0.00000 -0.00005 -0.00005 2.12823 A29 1.87621 -0.00003 0.00000 0.00004 0.00004 1.87625 D1 -0.02012 0.00000 0.00000 -0.00002 -0.00002 -0.02014 D2 -3.14134 -0.00001 0.00000 -0.00001 -0.00001 -3.14135 D3 3.12234 0.00000 0.00000 -0.00001 -0.00001 3.12233 D4 0.00112 0.00000 0.00000 -0.00001 -0.00001 0.00112 D5 0.00484 0.00000 0.00000 0.00003 0.00003 0.00487 D6 -3.13481 0.00000 0.00000 0.00004 0.00004 -3.13477 D7 -3.13759 0.00000 0.00000 0.00002 0.00002 -3.13757 D8 0.00594 0.00000 0.00000 0.00004 0.00004 0.00598 D9 0.01004 0.00000 0.00000 -0.00003 -0.00003 0.01001 D10 3.02991 -0.00001 0.00000 -0.00011 -0.00011 3.02980 D11 3.13211 0.00000 0.00000 -0.00003 -0.00003 3.13207 D12 -0.13120 -0.00001 0.00000 -0.00011 -0.00011 -0.13132 D13 0.01408 0.00001 0.00000 0.00006 0.00006 0.01414 D14 3.02258 0.00000 0.00000 -0.00001 -0.00001 3.02257 D15 -3.00435 0.00001 0.00000 0.00014 0.00014 -3.00421 D16 0.00416 0.00001 0.00000 0.00007 0.00007 0.00422 D17 2.77237 0.00002 0.00000 -0.00015 -0.00015 2.77223 D18 0.03362 -0.00001 0.00000 -0.00003 -0.00003 0.03359 D19 -0.49601 0.00001 0.00000 -0.00023 -0.00023 -0.49624 D20 3.04842 -0.00002 0.00000 -0.00011 -0.00011 3.04831 D21 -0.02954 -0.00001 0.00000 -0.00005 -0.00005 -0.02959 D22 3.12321 0.00000 0.00000 -0.00006 -0.00006 3.12315 D23 -3.03861 0.00000 0.00000 0.00002 0.00002 -3.03859 D24 0.11414 0.00001 0.00000 0.00001 0.00001 0.11415 D25 -2.90389 0.00002 0.00000 0.00007 0.00007 -2.90382 D26 -1.07912 0.00004 0.00000 0.00021 0.00021 -1.07892 D27 0.39421 0.00000 0.00000 0.00005 0.00005 0.39427 D28 0.10151 0.00001 0.00000 0.00000 0.00000 0.10151 D29 1.92628 0.00003 0.00000 0.00013 0.00013 1.92641 D30 -2.88357 -0.00001 0.00000 -0.00002 -0.00002 -2.88359 D31 0.02043 0.00000 0.00000 0.00001 0.00001 0.02044 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D34 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D35 0.98866 -0.00001 0.00000 -0.00022 -0.00022 0.98844 D36 -3.13241 -0.00001 0.00000 -0.00022 -0.00022 -3.13263 D37 1.81985 0.00001 0.00000 0.00058 0.00058 1.82043 D38 1.33136 0.00001 0.00000 0.00051 0.00051 1.33187 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.905550D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5118 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9044 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9989 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9934 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8323 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6127 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1104 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8604 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 124.009 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0579 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3439 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7437 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.9418 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.153 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8971 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0644 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2774 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6115 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7708 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3403 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5751 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6011 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4566 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5175 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8067 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1811 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1363 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2381 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8454 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9264 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4193 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6617 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6925 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9469 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0997 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5397 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3808 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8291 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5867 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.816 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3678 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2165 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1706 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4962 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3882 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6459 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.474 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 104.2698 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) 76.2812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721182 -1.129567 -0.464416 2 6 0 1.573288 -1.552121 0.116777 3 6 0 0.590875 -0.609171 0.646465 4 6 0 0.884261 0.814454 0.515854 5 6 0 2.123770 1.203837 -0.147359 6 6 0 3.005644 0.283323 -0.604228 7 1 0 -1.235058 -0.482947 1.799908 8 1 0 3.461436 -1.834506 -0.843273 9 1 0 1.350254 -2.612604 0.226812 10 6 0 -0.620599 -1.053981 1.111630 11 6 0 -0.046427 1.759509 0.860869 12 1 0 2.315626 2.272516 -0.250356 13 1 0 3.938607 0.570274 -1.084087 14 1 0 0.056650 2.800246 0.576589 15 16 0 -1.987008 -0.179566 -0.588348 16 8 0 -1.468139 1.177664 -0.537827 17 8 0 -3.253181 -0.669239 -0.145857 18 1 0 -0.866124 1.580908 1.547215 19 1 0 -0.873566 -2.106437 1.130340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461115 0.000000 4 C 2.848583 2.496938 1.459399 0.000000 5 C 2.429444 2.822783 2.503383 1.458716 0.000000 6 C 1.448006 2.437283 2.862148 2.457021 1.354170 7 H 4.604033 3.444252 2.163422 2.797063 4.233063 8 H 1.090160 2.136947 3.458452 3.937772 3.391928 9 H 2.134629 1.089255 2.183233 3.470652 3.911976 10 C 3.695556 2.459881 1.371825 2.471964 3.770193 11 C 4.214593 3.760856 2.462269 1.370527 2.456634 12 H 3.432851 3.913273 3.476086 2.182161 1.090638 13 H 2.180728 3.397260 3.948824 3.456655 2.138339 14 H 4.860746 4.631924 3.451726 2.152208 2.710279 15 S 4.804676 3.880311 2.890468 3.232882 4.359675 16 O 4.783212 4.138902 2.972351 2.603066 3.613165 17 O 6.000533 4.913579 3.925322 4.444957 5.693859 18 H 4.925656 4.220515 2.780403 2.171406 3.457345 19 H 4.052127 2.705858 2.149541 3.463980 4.644831 6 7 8 9 10 6 C 0.000000 7 H 4.934633 0.000000 8 H 2.179470 5.556094 0.000000 9 H 3.437636 3.700528 2.491508 0.000000 10 C 4.228734 1.085066 4.592807 2.663920 0.000000 11 C 3.693342 2.706150 5.303409 4.633370 2.882408 12 H 2.135004 4.939991 4.304889 5.002403 4.641336 13 H 1.087670 6.016105 2.463464 4.306825 5.314672 14 H 4.052876 3.734217 5.923640 5.576262 3.949684 15 S 5.014089 2.522149 5.699944 4.209688 2.349808 16 O 4.562784 2.876971 5.785083 4.784783 2.901598 17 O 6.347470 2.809543 6.850571 5.010705 2.942752 18 H 4.615520 2.111744 6.008932 4.923549 2.681912 19 H 4.875239 1.792964 4.770885 2.453149 1.082593 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591038 2.495356 0.000000 14 H 1.083778 2.462785 4.774957 0.000000 15 S 3.102595 4.963829 5.993407 3.796432 0.000000 16 O 2.077537 3.949458 5.468110 2.489915 1.453909 17 O 4.146757 6.298925 7.357886 4.849149 1.427857 18 H 1.083915 3.719289 5.570509 1.811191 2.986014 19 H 3.962614 5.590393 5.935106 5.024688 2.811846 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.207357 3.691571 0.000000 19 H 3.731169 3.058886 3.710843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718915 -1.139314 -0.451332 2 6 0 1.565889 -1.555267 0.124441 3 6 0 0.584795 -0.606605 0.646314 4 6 0 0.885333 0.815360 0.513887 5 6 0 2.130280 1.197527 -0.143310 6 6 0 3.010532 0.271932 -0.592985 7 1 0 -1.246978 -0.469327 1.789188 8 1 0 3.458088 -1.848509 -0.824315 9 1 0 1.337457 -2.614461 0.235803 10 6 0 -0.631260 -1.044811 1.105758 11 6 0 -0.042996 1.765440 0.851376 12 1 0 2.327532 2.265076 -0.247829 13 1 0 3.947453 0.553500 -1.068300 14 1 0 0.066369 2.805001 0.565147 15 16 0 -1.984170 -0.168437 -0.603980 16 8 0 -1.459469 1.186564 -0.553852 17 8 0 -3.254998 -0.651316 -0.167407 18 1 0 -0.867319 1.592219 1.533546 19 1 0 -0.889077 -2.096069 1.125610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111779 0.6907897 0.5919070 ********************************************************************** 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 -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20316 Alpha virt. eigenvalues -- 0.20571 0.20986 0.21090 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069813 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221118 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839421 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543362 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845520 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852233 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801922 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638720 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633083 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823328 Mulliken charges: 1 1 C -0.055145 2 C -0.259755 3 C 0.204438 4 C -0.142478 5 C -0.069813 6 C -0.221118 7 H 0.178558 8 H 0.141271 9 H 0.160579 10 C -0.543362 11 C -0.089284 12 H 0.143322 13 H 0.154480 14 H 0.147767 15 S 1.198078 16 O -0.638720 17 O -0.633083 18 H 0.147593 19 H 0.176672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086127 2 C -0.099177 3 C 0.204438 4 C -0.142478 5 C 0.073509 6 C -0.066638 10 C -0.188132 11 C 0.206076 15 S 1.198078 16 O -0.638720 17 O -0.633083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8178 Y= 0.5585 Z= -0.3824 Tot= 2.8980 N-N= 3.373099330752D+02 E-N=-6.031370139614D+02 KE=-3.430461254886D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|QL2415|14-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7211822703,-1.1295665444,-0. 4644155165|C,1.5732875913,-1.5521209912,0.1167771304|C,0.5908751086,-0 .6091713993,0.6464651505|C,0.8842614784,0.8144544481,0.5158541333|C,2. 1237703771,1.2038368831,-0.1473594941|C,3.0056444203,0.283322731,-0.60 42283098|H,-1.2350583023,-0.4829467055,1.7999081951|H,3.4614362967,-1. 8345063698,-0.8432734568|H,1.3502535585,-2.6126038997,0.2268122765|C,- 0.6205992434,-1.0539807402,1.1116295932|C,-0.0464269077,1.7595087413,0 .8608690058|H,2.3156258436,2.272516212,-0.2503555316|H,3.9386073681,0. 5702744728,-1.0840865053|H,0.0566499998,2.8002464289,0.5765894752|S,-1 .987007542,-0.1795656116,-0.5883484865|O,-1.4681393143,1.1776644855,-0 .5378266401|O,-3.2531812835,-0.669239471,-0.1458574502|H,-0.8661237595 ,1.5809078021,1.5472147136|H,-0.87356596,-2.1064374723,1.1303397171||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9.813e-009|RMSF=1 .128e-005|Dipole=1.1067606,0.2250883,-0.1561009|PG=C01 [X(C8H8O2S1)]|| @ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:43:54 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\bb_3_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7211822703,-1.1295665444,-0.4644155165 C,0,1.5732875913,-1.5521209912,0.1167771304 C,0,0.5908751086,-0.6091713993,0.6464651505 C,0,0.8842614784,0.8144544481,0.5158541333 C,0,2.1237703771,1.2038368831,-0.1473594941 C,0,3.0056444203,0.283322731,-0.6042283098 H,0,-1.2350583023,-0.4829467055,1.7999081951 H,0,3.4614362967,-1.8345063698,-0.8432734568 H,0,1.3502535585,-2.6126038997,0.2268122765 C,0,-0.6205992434,-1.0539807402,1.1116295932 C,0,-0.0464269077,1.7595087413,0.8608690058 H,0,2.3156258436,2.272516212,-0.2503555316 H,0,3.9386073681,0.5702744728,-1.0840865053 H,0,0.0566499998,2.8002464289,0.5765894752 S,0,-1.987007542,-0.1795656116,-0.5883484865 O,0,-1.4681393143,1.1776644855,-0.5378266401 O,0,-3.2531812835,-0.669239471,-0.1458574502 H,0,-0.8661237595,1.5809078021,1.5472147136 H,0,-0.87356596,-2.1064374723,1.1303397171 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5299 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6098 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0019 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5118 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.494 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.613 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.158 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9044 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4917 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9989 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9934 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8323 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6127 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1104 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8604 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.009 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0579 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3439 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7437 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.9418 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 107.499 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.153 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9856 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8971 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0644 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2774 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6115 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7708 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3403 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5751 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6011 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4566 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5175 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8067 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1811 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1363 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2381 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8454 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9264 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4193 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6617 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6925 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9469 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0997 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5397 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3808 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8291 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5867 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.816 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3678 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2165 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1706 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.945 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4962 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3882 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.6459 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.474 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 104.2698 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) 76.2812 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 2.721182 -1.129567 -0.464416 2 6 0 1.573288 -1.552121 0.116777 3 6 0 0.590875 -0.609171 0.646465 4 6 0 0.884261 0.814454 0.515854 5 6 0 2.123770 1.203837 -0.147359 6 6 0 3.005644 0.283323 -0.604228 7 1 0 -1.235058 -0.482947 1.799908 8 1 0 3.461436 -1.834506 -0.843273 9 1 0 1.350254 -2.612604 0.226812 10 6 0 -0.620599 -1.053981 1.111630 11 6 0 -0.046427 1.759509 0.860869 12 1 0 2.315626 2.272516 -0.250356 13 1 0 3.938607 0.570274 -1.084087 14 1 0 0.056650 2.800246 0.576589 15 16 0 -1.987008 -0.179566 -0.588348 16 8 0 -1.468139 1.177664 -0.537827 17 8 0 -3.253181 -0.669239 -0.145857 18 1 0 -0.866124 1.580908 1.547215 19 1 0 -0.873566 -2.106437 1.130340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461115 0.000000 4 C 2.848583 2.496938 1.459399 0.000000 5 C 2.429444 2.822783 2.503383 1.458716 0.000000 6 C 1.448006 2.437283 2.862148 2.457021 1.354170 7 H 4.604033 3.444252 2.163422 2.797063 4.233063 8 H 1.090160 2.136947 3.458452 3.937772 3.391928 9 H 2.134629 1.089255 2.183233 3.470652 3.911976 10 C 3.695556 2.459881 1.371825 2.471964 3.770193 11 C 4.214593 3.760856 2.462269 1.370527 2.456634 12 H 3.432851 3.913273 3.476086 2.182161 1.090638 13 H 2.180728 3.397260 3.948824 3.456655 2.138339 14 H 4.860746 4.631924 3.451726 2.152208 2.710279 15 S 4.804676 3.880311 2.890468 3.232882 4.359675 16 O 4.783212 4.138902 2.972351 2.603066 3.613165 17 O 6.000533 4.913579 3.925322 4.444957 5.693859 18 H 4.925656 4.220515 2.780403 2.171406 3.457345 19 H 4.052127 2.705858 2.149541 3.463980 4.644831 6 7 8 9 10 6 C 0.000000 7 H 4.934633 0.000000 8 H 2.179470 5.556094 0.000000 9 H 3.437636 3.700528 2.491508 0.000000 10 C 4.228734 1.085066 4.592807 2.663920 0.000000 11 C 3.693342 2.706150 5.303409 4.633370 2.882408 12 H 2.135004 4.939991 4.304889 5.002403 4.641336 13 H 1.087670 6.016105 2.463464 4.306825 5.314672 14 H 4.052876 3.734217 5.923640 5.576262 3.949684 15 S 5.014089 2.522149 5.699944 4.209688 2.349808 16 O 4.562784 2.876971 5.785083 4.784783 2.901598 17 O 6.347470 2.809543 6.850571 5.010705 2.942752 18 H 4.615520 2.111744 6.008932 4.923549 2.681912 19 H 4.875239 1.792964 4.770885 2.453149 1.082593 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591038 2.495356 0.000000 14 H 1.083778 2.462785 4.774957 0.000000 15 S 3.102595 4.963829 5.993407 3.796432 0.000000 16 O 2.077537 3.949458 5.468110 2.489915 1.453909 17 O 4.146757 6.298925 7.357886 4.849149 1.427857 18 H 1.083915 3.719289 5.570509 1.811191 2.986014 19 H 3.962614 5.590393 5.935106 5.024688 2.811846 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.207357 3.691571 0.000000 19 H 3.731169 3.058886 3.710843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718915 -1.139314 -0.451332 2 6 0 1.565889 -1.555267 0.124441 3 6 0 0.584795 -0.606605 0.646314 4 6 0 0.885333 0.815360 0.513887 5 6 0 2.130280 1.197527 -0.143310 6 6 0 3.010532 0.271932 -0.592985 7 1 0 -1.246978 -0.469327 1.789188 8 1 0 3.458088 -1.848509 -0.824315 9 1 0 1.337457 -2.614461 0.235803 10 6 0 -0.631260 -1.044811 1.105758 11 6 0 -0.042996 1.765440 0.851376 12 1 0 2.327532 2.265076 -0.247829 13 1 0 3.947453 0.553500 -1.068300 14 1 0 0.066369 2.805001 0.565147 15 16 0 -1.984170 -0.168437 -0.603980 16 8 0 -1.459469 1.186564 -0.553852 17 8 0 -3.254998 -0.651316 -0.167407 18 1 0 -0.867319 1.592219 1.533546 19 1 0 -0.889077 -2.096069 1.125610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111779 0.6907897 0.5919070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3099330752 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\bb_3_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776327816E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20316 Alpha virt. eigenvalues -- 0.20571 0.20986 0.21090 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069813 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221118 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839421 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543362 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845520 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852233 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801922 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638720 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633083 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823328 Mulliken charges: 1 1 C -0.055145 2 C -0.259755 3 C 0.204438 4 C -0.142478 5 C -0.069813 6 C -0.221118 7 H 0.178558 8 H 0.141271 9 H 0.160579 10 C -0.543362 11 C -0.089284 12 H 0.143322 13 H 0.154480 14 H 0.147767 15 S 1.198078 16 O -0.638720 17 O -0.633083 18 H 0.147593 19 H 0.176672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086127 2 C -0.099177 3 C 0.204438 4 C -0.142478 5 C 0.073509 6 C -0.066638 10 C -0.188132 11 C 0.206076 15 S 1.198078 16 O -0.638720 17 O -0.633083 APT charges: 1 1 C 0.118450 2 C -0.407665 3 C 0.488692 4 C -0.430042 5 C 0.039145 6 C -0.438902 7 H 0.186773 8 H 0.172894 9 H 0.183921 10 C -0.885260 11 C 0.039195 12 H 0.161253 13 H 0.200993 14 H 0.185766 15 S 1.399700 16 O -0.536389 17 O -0.835682 18 H 0.129429 19 H 0.227711 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291344 2 C -0.223744 3 C 0.488692 4 C -0.430042 5 C 0.200399 6 C -0.237909 10 C -0.470775 11 C 0.354389 15 S 1.399700 16 O -0.536389 17 O -0.835682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8178 Y= 0.5585 Z= -0.3824 Tot= 2.8980 N-N= 3.373099330752D+02 E-N=-6.031370139755D+02 KE=-3.430461254593D+01 Exact polarizability: 159.937 11.117 117.260 -17.484 0.056 47.186 Approx polarizability: 127.233 14.943 106.592 -18.836 -1.835 37.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.1749 -1.0728 -0.2856 -0.0476 0.6162 1.0444 Low frequencies --- 2.0674 66.1187 95.9569 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2529891 37.4010682 41.2918884 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.1749 66.1187 95.9569 Red. masses -- 7.2551 7.5115 5.8428 Frc consts -- 0.5272 0.0193 0.0317 IR Inten -- 33.3010 3.0327 0.9215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.16 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7102 158.2564 218.1697 Red. masses -- 5.0050 13.1347 5.5429 Frc consts -- 0.0342 0.1938 0.1554 IR Inten -- 3.9443 6.9469 38.7695 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.07 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2544 291.7985 303.8776 Red. masses -- 3.7027 10.5271 10.9453 Frc consts -- 0.1249 0.5281 0.5955 IR Inten -- 8.2978 42.1134 109.5761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.23 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.13 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.44 0.03 -0.15 -0.33 10 11 12 A A A Frequencies -- 348.0416 419.6565 436.5338 Red. masses -- 2.7364 2.6537 2.5805 Frc consts -- 0.1953 0.2754 0.2897 IR Inten -- 15.4874 4.4397 8.3164 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2240 489.3743 558.2110 Red. masses -- 2.8232 4.8019 6.7803 Frc consts -- 0.3342 0.6776 1.2448 IR Inten -- 7.6223 0.5087 1.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5075 712.6384 747.3204 Red. masses -- 1.4186 1.7300 1.1262 Frc consts -- 0.4184 0.5177 0.3706 IR Inten -- 21.3641 0.6895 7.5049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.09 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.29 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7753 822.3713 855.4779 Red. masses -- 1.2852 5.2363 2.8854 Frc consts -- 0.5014 2.0865 1.2442 IR Inten -- 51.7819 5.3640 28.4142 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.23 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.02 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.4342 897.8453 945.4942 Red. masses -- 4.4246 1.6047 1.5382 Frc consts -- 2.0809 0.7622 0.8102 IR Inten -- 83.9107 16.7441 6.3001 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.34 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 0.00 0.03 0.11 14 1 0.06 0.17 0.29 -0.03 0.06 0.10 -0.24 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6417 962.5779 985.6897 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0095 1.4695 3.7689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5028 1058.0238 1106.3744 Red. masses -- 1.3831 1.2670 1.7929 Frc consts -- 0.8823 0.8357 1.2930 IR Inten -- 122.6460 19.8041 4.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9234 1178.5927 1194.4509 Red. masses -- 1.3697 11.5745 1.0587 Frc consts -- 1.0989 9.4728 0.8899 IR Inten -- 11.9608 266.7043 1.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4462 1301.9659 1322.5905 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0070 27.0827 23.0373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6763 1382.1894 1448.1108 Red. masses -- 1.9047 1.9546 6.5224 Frc consts -- 2.0747 2.2001 8.0586 IR Inten -- 7.1976 14.5043 16.7435 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.8202 1651.1250 1658.8639 Red. masses -- 8.3388 9.6261 9.8553 Frc consts -- 12.1538 15.4618 15.9787 IR Inten -- 140.2416 98.3642 18.0800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.04 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2836 2707.7644 2709.9320 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0374 4.7356 4.7332 IR Inten -- 48.6512 34.7880 63.6016 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8998 2746.8399 2756.4952 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.6053 50.1735 71.8281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2315 2765.5652 2775.9936 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.2060 209.5293 111.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.355342612.576933049.02852 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00494 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03315 0.02841 Rotational constants (GHZ): 2.01118 0.69079 0.59191 1 imaginary frequencies ignored. Zero-point vibrational energy 346298.7 (Joules/Mol) 82.76737 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.13 138.06 154.97 227.70 313.90 (Kelvin) 344.23 419.83 437.21 500.75 603.79 628.07 644.89 704.10 803.14 1017.94 1025.33 1075.23 1170.84 1183.21 1230.84 1285.45 1291.80 1360.35 1374.95 1384.93 1418.19 1497.05 1522.26 1591.82 1678.94 1695.73 1718.55 1829.33 1873.24 1902.91 1956.27 1988.66 2083.51 2262.93 2375.60 2386.73 2495.24 3895.86 3898.98 3947.85 3952.09 3965.98 3972.79 3979.03 3994.03 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095802 Sum of electronic and zero-point Energies= 0.128170 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.263 27.871 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.535 Vibration 3 0.606 1.943 3.310 Vibration 4 0.621 1.893 2.571 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.859092D-44 -44.065961 -101.465624 Total V=0 0.400748D+17 16.602871 38.229524 Vib (Bot) 0.104853D-57 -57.979419 -133.502545 Vib (Bot) 1 0.312088D+01 0.494277 1.138115 Vib (Bot) 2 0.214039D+01 0.330493 0.760988 Vib (Bot) 3 0.190242D+01 0.279307 0.643129 Vib (Bot) 4 0.127814D+01 0.106578 0.245404 Vib (Bot) 5 0.907344D+00 -0.042228 -0.097234 Vib (Bot) 6 0.819828D+00 -0.086277 -0.198661 Vib (Bot) 7 0.654717D+00 -0.183947 -0.423553 Vib (Bot) 8 0.624461D+00 -0.204495 -0.470866 Vib (Bot) 9 0.530780D+00 -0.275085 -0.633407 Vib (Bot) 10 0.418522D+00 -0.378282 -0.871026 Vib (Bot) 11 0.397099D+00 -0.401101 -0.923570 Vib (Bot) 12 0.383144D+00 -0.416638 -0.959345 Vib (Bot) 13 0.338997D+00 -0.469804 -1.081763 Vib (Bot) 14 0.278914D+00 -0.554529 -1.276850 Vib (V=0) 0.489118D+03 2.689413 6.192603 Vib (V=0) 1 0.366068D+01 0.563562 1.297649 Vib (V=0) 2 0.269801D+01 0.431044 0.992516 Vib (V=0) 3 0.246703D+01 0.392175 0.903016 Vib (V=0) 4 0.187246D+01 0.272412 0.627251 Vib (V=0) 5 0.153599D+01 0.186388 0.429174 Vib (V=0) 6 0.146027D+01 0.164433 0.378621 Vib (V=0) 7 0.132380D+01 0.121824 0.280510 Vib (V=0) 8 0.129997D+01 0.113933 0.262341 Vib (V=0) 9 0.122920D+01 0.089621 0.206361 Vib (V=0) 10 0.115204D+01 0.061469 0.141537 Vib (V=0) 11 0.113850D+01 0.056335 0.129715 Vib (V=0) 12 0.112992D+01 0.053048 0.122147 Vib (V=0) 13 0.110409D+01 0.043003 0.099017 Vib (V=0) 14 0.107253D+01 0.030410 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957070D+06 5.980944 13.771632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005802 -0.000006693 0.000002746 2 6 0.000008627 -0.000003518 -0.000008728 3 6 -0.000036139 -0.000013659 0.000007883 4 6 -0.000010782 0.000021536 0.000006051 5 6 0.000005751 -0.000001923 -0.000005357 6 6 -0.000001402 0.000008219 0.000000394 7 1 -0.000007095 -0.000001424 -0.000015405 8 1 0.000000254 0.000000011 0.000000237 9 1 -0.000000082 0.000000124 0.000000368 10 6 0.000031816 0.000009654 0.000007818 11 6 0.000026491 -0.000004589 0.000010261 12 1 -0.000000014 0.000000035 0.000000089 13 1 -0.000000123 -0.000000112 0.000000062 14 1 0.000001358 0.000000130 0.000000849 15 16 0.000014593 0.000001628 0.000027609 16 8 -0.000021679 -0.000020570 -0.000012276 17 8 0.000004708 0.000002317 -0.000007782 18 1 -0.000002239 -0.000001215 -0.000004278 19 1 -0.000008240 0.000010048 -0.000010541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036139 RMS 0.000011284 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055207 RMS 0.000013810 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 --- -0.04657 0.00553 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02519 0.02689 0.02820 0.03043 0.03252 Eigenvalues --- 0.03491 0.06190 0.07600 0.07984 0.08864 Eigenvalues --- 0.09857 0.10363 0.10808 0.10943 0.11154 Eigenvalues --- 0.11248 0.13809 0.14800 0.14982 0.16397 Eigenvalues --- 0.19355 0.22325 0.25536 0.26235 0.26445 Eigenvalues --- 0.26656 0.27211 0.27428 0.27737 0.28040 Eigenvalues --- 0.30872 0.40264 0.41078 0.43436 0.45172 Eigenvalues --- 0.49205 0.62170 0.64063 0.67298 0.70975 Eigenvalues --- 0.92125 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69475 -0.31215 0.28437 -0.25517 0.24051 R20 R18 A27 R7 R9 1 -0.16530 0.16033 -0.14733 0.12456 0.11183 Angle between quadratic step and forces= 73.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019625 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00001 0.00000 0.00000 0.00000 2.73633 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00001 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00000 0.00000 -0.00002 -0.00002 2.75785 R7 2.59237 -0.00003 0.00000 0.00003 0.00003 2.59240 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58992 -0.00003 0.00000 0.00001 0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R14 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92598 0.00000 0.00000 0.00005 0.00005 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74749 -0.00001 0.00000 0.00004 0.00004 2.74753 R19 2.69826 -0.00001 0.00000 0.00002 0.00002 2.69828 R20 4.17130 0.00000 0.00000 -0.00018 -0.00018 4.17112 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10302 0.00002 0.00000 0.00001 0.00001 2.10303 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11018 -0.00003 0.00000 -0.00002 -0.00002 2.11016 A12 2.10298 0.00003 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A20 2.12638 0.00001 0.00000 0.00001 0.00001 2.12638 A21 1.94801 -0.00001 0.00000 -0.00004 -0.00004 1.94797 A22 2.13123 0.00001 0.00000 -0.00001 -0.00001 2.13122 A23 1.67308 -0.00006 0.00000 -0.00003 -0.00003 1.67305 A24 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72889 0.00004 0.00000 0.00014 0.00014 1.72903 A26 1.97822 -0.00001 0.00000 0.00000 0.00000 1.97823 A27 2.24700 0.00000 0.00000 -0.00003 -0.00003 2.24697 A28 2.12829 -0.00004 0.00000 -0.00005 -0.00005 2.12823 A29 1.87621 -0.00003 0.00000 0.00003 0.00003 1.87624 D1 -0.02012 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 -0.00001 0.00000 0.00001 0.00001 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D6 -3.13481 0.00000 0.00000 0.00001 0.00001 -3.13481 D7 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00594 0.00000 0.00000 0.00001 0.00001 0.00595 D9 0.01004 0.00000 0.00000 0.00001 0.00001 0.01004 D10 3.02991 -0.00001 0.00000 -0.00008 -0.00008 3.02983 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.13120 -0.00001 0.00000 -0.00009 -0.00009 -0.13130 D13 0.01408 0.00001 0.00000 -0.00001 -0.00001 0.01407 D14 3.02258 0.00000 0.00000 -0.00009 -0.00009 3.02249 D15 -3.00435 0.00001 0.00000 0.00008 0.00008 -3.00427 D16 0.00416 0.00001 0.00000 0.00000 0.00000 0.00415 D17 2.77237 0.00002 0.00000 -0.00012 -0.00012 2.77225 D18 0.03362 -0.00001 0.00000 -0.00003 -0.00003 0.03359 D19 -0.49601 0.00001 0.00000 -0.00021 -0.00021 -0.49622 D20 3.04842 -0.00002 0.00000 -0.00013 -0.00013 3.04830 D21 -0.02954 -0.00001 0.00000 0.00001 0.00001 -0.02953 D22 3.12321 0.00000 0.00000 0.00001 0.00001 3.12322 D23 -3.03861 0.00000 0.00000 0.00009 0.00009 -3.03852 D24 0.11414 0.00001 0.00000 0.00009 0.00009 0.11423 D25 -2.90389 0.00002 0.00000 0.00009 0.00009 -2.90380 D26 -1.07912 0.00004 0.00000 0.00023 0.00023 -1.07889 D27 0.39421 0.00000 0.00000 0.00007 0.00007 0.39428 D28 0.10151 0.00001 0.00000 0.00000 0.00000 0.10151 D29 1.92628 0.00003 0.00000 0.00015 0.00015 1.92643 D30 -2.88357 -0.00001 0.00000 -0.00002 -0.00002 -2.88359 D31 0.02043 0.00000 0.00000 0.00000 0.00000 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D35 0.98866 -0.00001 0.00000 -0.00020 -0.00020 0.98845 D36 -3.13241 -0.00001 0.00000 -0.00019 -0.00019 -3.13261 D37 1.81985 0.00001 0.00000 0.00056 0.00056 1.82042 D38 1.33136 0.00001 0.00000 0.00049 0.00049 1.33185 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.805436D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5118 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9044 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9989 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9934 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8323 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6127 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1104 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8604 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 124.009 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0579 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3439 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7437 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.9418 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.153 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8971 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0644 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2774 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6115 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7708 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3403 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5751 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6011 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4566 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5175 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8067 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1811 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1363 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2381 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8454 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9264 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4193 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6617 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6925 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9469 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0997 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5397 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3808 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8291 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5867 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.816 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3678 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2165 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1706 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4962 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3882 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6459 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.474 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 104.2698 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:43:58 2017.