Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9396. 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 22-Nov-2016 ****************************************** %chk=H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-EXO-TS-new.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 -2.71915 -1.13142 -0.46579 C -1.57753 -1.55517 0.12457 C -0.59311 -0.61308 0.6571 C -0.88293 0.81355 0.51996 C -2.11828 1.20252 -0.15356 C -2.99843 0.28293 -0.61335 H 0.86327 -2.11179 1.1537 H -3.45964 -1.83479 -0.84684 H -1.35858 -2.61577 0.24128 C 0.60833 -1.06058 1.13342 C 0.04387 1.75725 0.8702 H -2.30677 2.2713 -0.26131 H -3.92723 0.56983 -1.10116 H 0.86443 1.57667 1.55492 O 1.47089 1.1947 -0.52734 S 1.9876 -0.15704 -0.61049 O 3.2498 -0.67441 -0.19699 H -0.05975 2.79928 0.59124 H 1.24067 -0.4804 1.79543 Add virtual bond connecting atoms O15 and C11 Dist= 3.92D+00. Add virtual bond connecting atoms O15 and H14 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) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4629 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4622 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3677 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3683 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) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0751 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2022 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4495 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4254 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8361 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5681 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5958 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6558 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4131 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9216 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4375 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4759 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.736 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0973 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9741 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4995 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7376 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9337 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3257 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2124 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8841 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9034 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1037 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.3722 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7891 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0279 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.11 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1762 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.2789 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 98.8048 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.4517 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 108.3103 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 129.6049 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0871 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9374 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9382 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0879 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3317 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.5957 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6925 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.38 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4278 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7472 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.3273 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.3532 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.918 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.4363 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.3118 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2065 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.3193 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -161.0318 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.3464 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 25.9411 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6911 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9286 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.2464 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.3733 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.7821 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 62.5938 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 167.0255 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.8787 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -109.7454 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.3137 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.0851 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9905 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5617 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3627 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -55.6434 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -179.5979 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -105.1493 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) -76.7413 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 -2.719152 -1.131423 -0.465794 2 6 0 -1.577533 -1.555165 0.124567 3 6 0 -0.593111 -0.613077 0.657099 4 6 0 -0.882928 0.813553 0.519957 5 6 0 -2.118277 1.202520 -0.153560 6 6 0 -2.998433 0.282926 -0.613352 7 1 0 0.863269 -2.111792 1.153701 8 1 0 -3.459640 -1.834786 -0.846841 9 1 0 -1.358582 -2.615769 0.241278 10 6 0 0.608325 -1.060579 1.133420 11 6 0 0.043870 1.757247 0.870196 12 1 0 -2.306769 2.271303 -0.261305 13 1 0 -3.927233 0.569828 -1.101155 14 1 0 0.864426 1.576672 1.554923 15 8 0 1.470886 1.194695 -0.527342 16 16 0 1.987598 -0.157041 -0.610490 17 8 0 3.249801 -0.674407 -0.196988 18 1 0 -0.059751 2.799275 0.591240 19 1 0 1.240665 -0.480400 1.795433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353284 0.000000 3 C 2.459598 1.462945 0.000000 4 C 2.850676 2.499927 1.462216 0.000000 5 C 2.430192 2.823931 2.505931 1.459797 0.000000 6 C 1.449191 2.437634 2.863990 2.457909 1.353417 7 H 4.051867 2.706744 2.147976 3.465325 4.645774 8 H 1.090064 2.136387 3.459971 3.939706 3.391920 9 H 2.134100 1.089239 2.183948 3.473350 3.913102 10 C 3.692507 2.457717 1.367694 2.472356 3.769920 11 C 4.214686 3.762577 2.463654 1.368276 2.455744 12 H 3.433718 3.914402 3.478468 2.182368 1.090612 13 H 2.181146 3.396922 3.950581 3.457629 2.137886 14 H 4.925353 4.221076 2.779479 2.169505 3.457661 15 O 4.792810 4.156871 2.988482 2.604332 3.608582 16 S 4.808727 3.899387 2.911153 3.234174 4.349184 17 O 5.992455 4.917549 3.937156 4.450560 5.686915 18 H 4.862111 4.634932 3.454411 2.150766 2.709591 19 H 4.606206 3.448065 2.162439 2.794781 4.232409 6 7 8 9 10 6 C 0.000000 7 H 4.875438 0.000000 8 H 2.179893 4.771419 0.000000 9 H 3.438304 2.454207 2.491663 0.000000 10 C 4.226692 1.081876 4.590116 2.661439 0.000000 11 C 3.691903 3.965003 5.303348 4.635265 2.885834 12 H 2.134474 5.591324 4.304873 5.003511 4.641602 13 H 1.087628 5.935012 2.462821 4.306753 5.312517 14 H 4.614854 3.710222 6.008666 4.923819 2.682973 15 O 4.562185 3.758718 5.795681 4.807942 2.930598 16 S 5.005406 2.863134 5.704655 4.238841 2.399999 17 O 6.334846 3.096122 6.839984 5.019777 2.982702 18 H 4.052025 5.028609 5.924681 5.579618 3.954587 19 H 4.935065 1.793234 5.559572 3.705575 1.083846 11 12 13 14 15 11 C 0.000000 12 H 2.658957 0.000000 13 H 4.589755 2.495249 0.000000 14 H 1.083868 3.719902 5.570321 0.000000 15 O 2.075079 3.937072 5.464376 2.202164 0.000000 16 S 3.104031 4.945743 5.979491 2.992706 1.449515 17 O 4.162910 6.289421 7.339990 3.718409 2.601387 18 H 1.083686 2.460625 4.774102 1.810399 2.483697 19 H 2.701008 4.938252 6.016674 2.104981 2.873017 16 17 18 19 16 S 0.000000 17 O 1.425415 0.000000 18 H 3.791516 4.862191 0.000000 19 H 2.539869 2.836196 3.727926 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 -2.719152 -1.131423 -0.465794 2 6 0 -1.577533 -1.555165 0.124567 3 6 0 -0.593111 -0.613077 0.657099 4 6 0 -0.882928 0.813553 0.519957 5 6 0 -2.118277 1.202520 -0.153560 6 6 0 -2.998433 0.282926 -0.613352 7 1 0 0.863269 -2.111792 1.153701 8 1 0 -3.459640 -1.834786 -0.846841 9 1 0 -1.358582 -2.615769 0.241278 10 6 0 0.608325 -1.060579 1.133420 11 6 0 0.043870 1.757247 0.870196 12 1 0 -2.306769 2.271303 -0.261305 13 1 0 -3.927233 0.569828 -1.101155 14 1 0 0.864426 1.576672 1.554923 15 8 0 1.470886 1.194695 -0.527342 16 16 0 1.987598 -0.157041 -0.610490 17 8 0 3.249801 -0.674407 -0.196988 18 1 0 -0.059751 2.799275 0.591240 19 1 0 1.240665 -0.480400 1.795433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9881098 0.6898411 0.5921387 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 337.0464730165 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) = -0.371864747211E-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=5.75D-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=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.44D-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=2.90D-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 -- -1.17151 -1.10103 -1.08445 -1.01765 -0.99156 Alpha occ. eigenvalues -- -0.90492 -0.84720 -0.77446 -0.74736 -0.71695 Alpha occ. eigenvalues -- -0.63588 -0.61272 -0.59315 -0.56154 -0.54525 Alpha occ. eigenvalues -- -0.54116 -0.53050 -0.51949 -0.51195 -0.49636 Alpha occ. eigenvalues -- -0.48188 -0.45661 -0.44476 -0.43492 -0.42923 Alpha occ. eigenvalues -- -0.40085 -0.38046 -0.34449 -0.31298 Alpha virt. eigenvalues -- -0.03661 -0.01451 0.02184 0.03153 0.04066 Alpha virt. eigenvalues -- 0.08961 0.10144 0.13947 0.14111 0.15669 Alpha virt. eigenvalues -- 0.16641 0.18136 0.18748 0.19132 0.20464 Alpha virt. eigenvalues -- 0.20709 0.21112 0.21259 0.21361 0.22099 Alpha virt. eigenvalues -- 0.22216 0.22365 0.23531 0.28049 0.28990 Alpha virt. eigenvalues -- 0.29538 0.30137 0.33223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059384 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.255694 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802855 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.073118 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218940 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.824581 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858800 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840162 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533822 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.100766 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856709 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.846128 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852371 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.630743 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.809327 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624261 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852074 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823811 Mulliken charges: 1 1 C -0.059384 2 C -0.255694 3 C 0.197145 4 C -0.136456 5 C -0.073118 6 C -0.218940 7 H 0.175419 8 H 0.141200 9 H 0.159838 10 C -0.533822 11 C -0.100766 12 H 0.143291 13 H 0.153872 14 H 0.147629 15 O -0.630743 16 S 1.190673 17 O -0.624261 18 H 0.147926 19 H 0.176189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081817 2 C -0.095855 3 C 0.197145 4 C -0.136456 5 C 0.070173 6 C -0.065068 10 C -0.182214 11 C 0.194788 15 O -0.630743 16 S 1.190673 17 O -0.624261 APT charges: 1 1 C -0.059384 2 C -0.255694 3 C 0.197145 4 C -0.136456 5 C -0.073118 6 C -0.218940 7 H 0.175419 8 H 0.141200 9 H 0.159838 10 C -0.533822 11 C -0.100766 12 H 0.143291 13 H 0.153872 14 H 0.147629 15 O -0.630743 16 S 1.190673 17 O -0.624261 18 H 0.147926 19 H 0.176189 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081817 2 C -0.095855 3 C 0.197145 4 C -0.136456 5 C 0.070173 6 C -0.065068 10 C -0.182214 11 C 0.194788 15 O -0.630743 16 S 1.190673 17 O -0.624261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5771 Y= 0.6040 Z= -0.4847 Tot= 2.6910 N-N= 3.370464730165D+02 E-N=-6.026095492521D+02 KE=-3.430832380268D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.188 -15.289 106.461 20.284 -1.656 37.745 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 0.000022430 -0.000033031 0.000012206 2 6 -0.000016629 0.000007410 -0.000006650 3 6 0.000044592 -0.000041640 0.000003695 4 6 -0.000004008 0.000058804 -0.000001488 5 6 -0.000023764 -0.000032231 -0.000003911 6 6 0.000008981 0.000044564 0.000001969 7 1 0.000006232 0.000006914 0.000016321 8 1 -0.000001880 0.000007140 -0.000006343 9 1 0.000003139 0.000004543 0.000005286 10 6 -0.000008114 0.000033380 -0.000089372 11 6 -0.001877068 0.000707865 0.001810032 12 1 0.000002155 0.000003858 0.000004352 13 1 -0.000003063 -0.000008566 0.000002966 14 1 0.000010275 0.000004465 0.000002500 15 8 0.001853312 -0.000704093 -0.001824807 16 16 0.000011300 -0.000075031 0.000058710 17 8 -0.000033136 0.000008435 -0.000007805 18 1 -0.000001837 0.000008170 0.000012028 19 1 0.000007084 -0.000000959 0.000010310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877068 RMS 0.000506014 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 0.002294478 RMS 0.000268404 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 --- -0.03855 0.00523 0.00671 0.00855 0.01077 Eigenvalues --- 0.01490 0.01732 0.01919 0.02255 0.02281 Eigenvalues --- 0.02377 0.02631 0.02811 0.03046 0.03247 Eigenvalues --- 0.03428 0.05981 0.07378 0.07957 0.08797 Eigenvalues --- 0.09438 0.10343 0.10711 0.10943 0.11153 Eigenvalues --- 0.11202 0.13458 0.14780 0.14936 0.16346 Eigenvalues --- 0.18318 0.21416 0.25268 0.26237 0.26415 Eigenvalues --- 0.26606 0.27227 0.27449 0.27681 0.28041 Eigenvalues --- 0.30719 0.40026 0.40707 0.43305 0.44806 Eigenvalues --- 0.49150 0.60472 0.64321 0.68070 0.70961 Eigenvalues --- 0.84538 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69132 0.32316 -0.29381 0.26004 -0.24265 R18 R19 A29 D35 R7 1 -0.16643 0.14852 -0.14519 -0.11227 0.11028 RFO step: Lambda0=8.330640389D-05 Lambda=-9.79693870D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01832175 RMS(Int)= 0.00022314 Iteration 2 RMS(Cart)= 0.00032827 RMS(Int)= 0.00006307 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55734 -0.00001 0.00000 0.00183 0.00183 2.55917 R2 2.73857 0.00003 0.00000 -0.00226 -0.00226 2.73631 R3 2.05992 0.00000 0.00000 0.00020 0.00020 2.06012 R4 2.76456 -0.00001 0.00000 -0.00347 -0.00346 2.76110 R5 2.05836 0.00000 0.00000 0.00002 0.00002 2.05838 R6 2.76319 -0.00001 0.00000 -0.00551 -0.00551 2.75768 R7 2.58457 -0.00003 0.00000 0.00779 0.00779 2.59236 R8 2.75862 0.00000 0.00000 -0.00211 -0.00211 2.75650 R9 2.58567 -0.00005 0.00000 0.00441 0.00441 2.59007 R10 2.55759 -0.00002 0.00000 0.00144 0.00144 2.55903 R11 2.06096 0.00000 0.00000 0.00005 0.00005 2.06101 R12 2.05532 0.00000 0.00000 0.00007 0.00007 2.05539 R13 2.04445 0.00000 0.00000 0.00127 0.00127 2.04572 R14 2.04817 0.00001 0.00000 0.00230 0.00230 2.05047 R15 2.04821 -0.00013 0.00000 0.00011 0.00011 2.04832 R16 3.92133 0.00229 0.00000 0.00262 0.00262 3.92396 R17 2.04787 0.00000 0.00000 0.00021 0.00021 2.04808 R18 4.16149 0.00042 0.00000 0.00870 0.00870 4.17019 R19 2.73919 0.00005 0.00000 0.00858 0.00858 2.74777 R20 2.69364 -0.00003 0.00000 0.00470 0.00470 2.69835 A1 2.10899 0.00000 0.00000 -0.00019 -0.00019 2.10880 A2 2.12176 0.00001 0.00000 -0.00068 -0.00068 2.12108 A3 2.05243 -0.00001 0.00000 0.00087 0.00087 2.05331 A4 2.12329 -0.00001 0.00000 -0.00084 -0.00084 2.12245 A5 2.11906 0.00001 0.00000 -0.00058 -0.00058 2.11848 A6 2.04067 0.00000 0.00000 0.00141 0.00141 2.04208 A7 2.04967 0.00001 0.00000 0.00131 0.00131 2.05098 A8 2.10270 0.00004 0.00000 0.00039 0.00038 2.10309 A9 2.12469 -0.00005 0.00000 -0.00231 -0.00232 2.12237 A10 2.06119 0.00001 0.00000 0.00112 0.00113 2.06231 A11 2.11140 -0.00011 0.00000 -0.00145 -0.00145 2.10994 A12 2.10311 0.00010 0.00000 -0.00007 -0.00007 2.10304 A13 2.12472 -0.00001 0.00000 -0.00088 -0.00088 2.12385 A14 2.04088 0.00000 0.00000 0.00116 0.00116 2.04204 A15 2.11753 0.00001 0.00000 -0.00029 -0.00029 2.11724 A16 2.09810 0.00000 0.00000 -0.00054 -0.00054 2.09756 A17 2.05747 -0.00001 0.00000 0.00098 0.00098 2.05845 A18 2.12762 0.00001 0.00000 -0.00044 -0.00044 2.12717 A19 2.13111 0.00001 0.00000 -0.00448 -0.00480 2.12631 A20 2.15325 0.00000 0.00000 -0.00631 -0.00664 2.14661 A21 1.95109 -0.00001 0.00000 -0.00284 -0.00319 1.94790 A22 2.16470 0.00006 0.00000 -0.00032 -0.00032 2.16437 A23 1.67744 0.00030 0.00000 -0.00444 -0.00445 1.67299 A24 2.13238 0.00000 0.00000 -0.00127 -0.00127 2.13111 A25 1.97709 -0.00001 0.00000 0.00114 0.00114 1.97823 A26 1.72447 0.00015 0.00000 0.00492 0.00492 1.72939 A27 2.13718 -0.00017 0.00000 -0.00928 -0.00928 2.12790 A28 1.89037 -0.00003 0.00000 -0.01483 -0.01483 1.87554 A29 2.26203 0.00001 0.00000 -0.01544 -0.01544 2.24659 D1 0.01897 0.00000 0.00000 0.00130 0.00130 0.02027 D2 3.14050 0.00001 0.00000 0.00082 0.00082 3.14132 D3 -3.12306 0.00000 0.00000 0.00086 0.00086 -3.12220 D4 -0.00153 0.00000 0.00000 0.00038 0.00038 -0.00115 D5 -0.00579 0.00000 0.00000 0.00110 0.00109 -0.00470 D6 3.13454 0.00000 0.00000 0.00040 0.00040 3.13493 D7 3.13623 0.00000 0.00000 0.00152 0.00152 3.13774 D8 -0.00663 0.00000 0.00000 0.00082 0.00082 -0.00582 D9 -0.00747 0.00001 0.00000 -0.00306 -0.00306 -0.01052 D10 -3.03246 0.00003 0.00000 0.00292 0.00292 -3.02954 D11 -3.12985 0.00000 0.00000 -0.00258 -0.00258 -3.13243 D12 0.12834 0.00002 0.00000 0.00340 0.00340 0.13174 D13 -0.01602 -0.00002 0.00000 0.00248 0.00248 -0.01355 D14 -3.02703 -0.00001 0.00000 0.00586 0.00587 -3.02117 D15 3.00741 -0.00003 0.00000 -0.00338 -0.00338 3.00403 D16 -0.00360 -0.00002 0.00000 0.00001 0.00001 -0.00360 D17 -0.02303 -0.00002 0.00000 -0.01018 -0.01013 -0.03315 D18 -2.81053 -0.00001 0.00000 0.03933 0.03928 -2.77125 D19 -3.04292 0.00000 0.00000 -0.00420 -0.00415 -3.04707 D20 0.45276 0.00001 0.00000 0.04531 0.04526 0.49801 D21 0.02952 0.00002 0.00000 -0.00025 -0.00025 0.02927 D22 -3.12289 0.00001 0.00000 -0.00062 -0.00062 -3.12351 D23 3.04117 -0.00001 0.00000 -0.00373 -0.00373 3.03744 D24 -0.11123 -0.00002 0.00000 -0.00410 -0.00410 -0.11533 D25 -0.38017 0.00033 0.00000 -0.01581 -0.01581 -0.39598 D26 1.09247 -0.00044 0.00000 -0.01476 -0.01476 1.07771 D27 2.91514 -0.00006 0.00000 -0.01215 -0.01215 2.90299 D28 2.89513 0.00034 0.00000 -0.01242 -0.01243 2.88270 D29 -1.91542 -0.00043 0.00000 -0.01138 -0.01138 -1.92680 D30 -0.09274 -0.00005 0.00000 -0.00877 -0.00877 -0.10151 D31 -0.01894 -0.00001 0.00000 -0.00157 -0.00157 -0.02051 D32 3.12397 -0.00001 0.00000 -0.00084 -0.00084 3.12313 D33 3.13394 0.00000 0.00000 -0.00119 -0.00119 3.13275 D34 -0.00633 0.00000 0.00000 -0.00047 -0.00047 -0.00680 D35 -0.97116 0.00007 0.00000 -0.01809 -0.01810 -0.98926 D36 -3.13457 -0.00004 0.00000 -0.01677 -0.01677 3.13184 D37 -1.83520 0.00007 0.00000 0.01440 0.01439 -1.82081 D38 -1.33939 -0.00007 0.00000 0.00699 0.00700 -1.33239 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.099672 0.001800 NO RMS Displacement 0.018285 0.001200 NO Predicted change in Energy=-7.465003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721076 -1.129204 -0.464604 2 6 0 -1.572970 -1.551736 0.116190 3 6 0 -0.590826 -0.608746 0.646292 4 6 0 -0.884408 0.814768 0.515996 5 6 0 -2.124133 1.204181 -0.146713 6 6 0 -3.005945 0.283659 -0.603715 7 1 0 0.874704 -2.105529 1.128010 8 1 0 -3.461207 -1.834176 -0.843664 9 1 0 -1.349628 -2.612202 0.225723 10 6 0 0.621058 -1.053256 1.110660 11 6 0 0.046915 1.759694 0.859975 12 1 0 -2.316249 2.272862 -0.249213 13 1 0 -3.939113 0.570600 -1.083171 14 1 0 0.866491 1.581377 1.546554 15 8 0 1.467172 1.175987 -0.537835 16 16 0 1.985493 -0.181683 -0.586322 17 8 0 3.252211 -0.670461 -0.144244 18 1 0 -0.056017 2.800305 0.575110 19 1 0 1.234961 -0.482860 1.799959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458238 1.461111 0.000000 4 C 2.848501 2.496859 1.459301 0.000000 5 C 2.429421 2.822761 2.503317 1.458679 0.000000 6 C 1.447994 2.437285 2.862116 2.456980 1.354180 7 H 4.052070 2.705841 2.149463 3.463693 4.644580 8 H 1.090167 2.136945 3.458430 3.937699 3.391920 9 H 2.134643 1.089250 2.183230 3.470564 3.911949 10 C 3.695549 2.459921 1.371819 2.471753 3.770024 11 C 4.214501 3.760693 2.462089 1.370608 2.456718 12 H 3.432832 3.913251 3.476015 2.182144 1.090639 13 H 2.180728 3.397265 3.948788 3.456614 2.138348 14 H 4.925712 4.220581 2.780446 2.171493 3.457348 15 O 4.781286 4.136507 2.970318 2.602108 3.612651 16 S 4.802541 3.877270 2.887756 3.231772 4.359231 17 O 5.999436 4.911908 3.923988 4.444483 5.693800 18 H 4.860513 4.631632 3.451480 2.152227 2.710303 19 H 4.603937 3.444132 2.163398 2.797163 4.233102 6 7 8 9 10 6 C 0.000000 7 H 4.875093 0.000000 8 H 2.179464 4.770876 0.000000 9 H 3.437639 2.453262 2.491521 0.000000 10 C 4.228661 1.082551 4.592832 2.664025 0.000000 11 C 3.693375 3.961947 5.303320 4.633150 2.881869 12 H 2.135013 5.590101 4.304888 5.002376 4.641130 13 H 1.087665 5.934967 2.463474 4.306839 5.314599 14 H 4.615570 3.710596 6.009002 4.923604 2.681703 15 O 4.561729 3.727521 5.783039 4.782025 2.898788 16 S 5.013112 2.806060 5.697675 4.205932 2.345436 17 O 6.347123 3.054601 6.849336 5.008408 2.940116 18 H 4.052802 5.023858 5.923398 5.575906 3.949073 19 H 4.934621 1.792862 5.555969 3.700327 1.085063 11 12 13 14 15 11 C 0.000000 12 H 2.660485 0.000000 13 H 4.591097 2.495370 0.000000 14 H 1.083925 3.719242 5.570543 0.000000 15 O 2.076468 3.949774 5.467340 2.206771 0.000000 16 S 3.101420 4.964213 5.992807 2.984913 1.454055 17 O 4.145845 6.299357 7.357782 3.690695 2.598200 18 H 1.083796 2.462996 4.774925 1.811218 2.489410 19 H 2.706303 4.940061 6.016084 2.112122 2.875931 16 17 18 19 16 S 0.000000 17 O 1.427904 0.000000 18 H 3.795911 4.848511 0.000000 19 H 2.519592 2.807920 3.734442 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 -2.717890 -1.140474 -0.450253 2 6 0 -1.564184 -1.555373 0.124921 3 6 0 -0.583748 -0.605777 0.646321 4 6 0 -0.885407 0.815817 0.513535 5 6 0 -2.131047 1.196883 -0.142904 6 6 0 -3.010833 0.270488 -0.591874 7 1 0 0.892295 -2.093584 1.123728 8 1 0 -3.456640 -1.850362 -0.822772 9 1 0 -1.334751 -2.614348 0.236280 10 6 0 0.633151 -1.042679 1.104755 11 6 0 0.043088 1.766528 0.849115 12 1 0 -2.329255 2.264253 -0.247443 13 1 0 -3.948306 0.551204 -1.066593 14 1 0 0.867651 1.594477 1.531308 15 8 0 1.457958 1.185883 -0.555418 16 16 0 1.982943 -0.169258 -0.602953 17 8 0 3.254769 -0.650213 -0.167004 18 1 0 -0.066883 2.805735 0.561766 19 1 0 1.248219 -0.467074 1.788664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126579 0.6912036 0.5921434 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 337.3548432619 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-EXO-TS-new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003494 -0.001097 -0.001745 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) = -0.372763331973E-02 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 -0.000059949 0.000066610 -0.000029981 2 6 0.000082028 0.000030084 0.000082536 3 6 -0.000379666 0.000143419 -0.000139307 4 6 -0.000119601 -0.000177205 -0.000058963 5 6 0.000059471 0.000018391 0.000044859 6 6 -0.000016579 -0.000079814 -0.000005496 7 1 -0.000031400 -0.000078505 0.000076220 8 1 0.000001025 -0.000000466 -0.000002925 9 1 -0.000000255 -0.000001763 -0.000002512 10 6 0.000343735 -0.000085205 -0.000043166 11 6 0.000202977 0.000059727 -0.000060295 12 1 -0.000000020 0.000000692 -0.000001268 13 1 -0.000000884 0.000000659 -0.000001971 14 1 -0.000006409 0.000005803 0.000023531 15 8 -0.000163551 0.000212751 0.000104378 16 16 0.000032207 -0.000098612 -0.000131182 17 8 0.000074148 -0.000028726 0.000046282 18 1 0.000004310 0.000002567 -0.000007542 19 1 -0.000021588 0.000009593 0.000106802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379666 RMS 0.000101733 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 0.000354130 RMS 0.000072752 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 0.00854 0.01077 Eigenvalues --- 0.01493 0.01742 0.01922 0.02255 0.02284 Eigenvalues --- 0.02390 0.02721 0.02812 0.03044 0.03231 Eigenvalues --- 0.03430 0.05980 0.07377 0.07956 0.08797 Eigenvalues --- 0.09435 0.10343 0.10711 0.10943 0.11153 Eigenvalues --- 0.11202 0.13465 0.14780 0.14936 0.16346 Eigenvalues --- 0.18324 0.21416 0.25268 0.26237 0.26415 Eigenvalues --- 0.26606 0.27227 0.27449 0.27680 0.28041 Eigenvalues --- 0.30716 0.40025 0.40707 0.43305 0.44805 Eigenvalues --- 0.49149 0.60468 0.64321 0.68068 0.70961 Eigenvalues --- 0.84501 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.68353 0.32855 -0.29191 0.26722 -0.24324 R18 R19 A29 D35 R7 1 -0.15984 0.15042 -0.14755 -0.11554 0.11402 RFO step: Lambda0=5.886000064D-07 Lambda=-1.00554346D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127030 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000122 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 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75768 -0.00002 0.00000 0.00018 0.00019 2.75786 R7 2.59236 0.00035 0.00000 0.00001 0.00001 2.59237 R8 2.75650 -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 2.04572 0.00007 0.00000 0.00008 0.00008 2.04580 R14 2.05047 0.00006 0.00000 0.00000 0.00000 2.05048 R15 2.04832 0.00002 0.00000 -0.00002 -0.00002 2.04830 R16 3.92396 -0.00008 0.00000 0.00202 0.00202 3.92598 R17 2.04808 0.00000 0.00000 -0.00003 -0.00003 2.04804 R18 4.17019 0.00000 0.00000 0.00111 0.00111 4.17130 R19 2.74777 0.00016 0.00000 -0.00028 -0.00028 2.74749 R20 2.69835 0.00009 0.00000 -0.00009 -0.00009 2.69826 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 2.10309 -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 -0.00007 -0.00007 2.06225 A11 2.10994 0.00012 0.00000 0.00024 0.00024 2.11018 A12 2.10304 -0.00011 0.00000 -0.00007 -0.00007 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 2.12631 -0.00002 0.00000 0.00007 0.00007 2.12638 A20 2.14661 -0.00004 0.00000 0.00003 0.00003 2.14664 A21 1.94790 0.00001 0.00000 0.00011 0.00011 1.94801 A22 2.16437 -0.00002 0.00000 -0.00001 -0.00001 2.16437 A23 1.67299 0.00019 0.00000 0.00009 0.00009 1.67308 A24 2.13111 -0.00002 0.00000 0.00012 0.00012 2.13123 A25 1.97823 0.00003 0.00000 -0.00001 -0.00001 1.97822 A26 1.72939 -0.00017 0.00000 -0.00051 -0.00051 1.72888 A27 2.12790 0.00014 0.00000 0.00038 0.00038 2.12828 A28 1.87554 0.00010 0.00000 0.00066 0.00066 1.87621 A29 2.24659 -0.00002 0.00000 0.00041 0.00041 2.24700 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 -3.12220 0.00000 0.00000 -0.00014 -0.00014 -3.12235 D4 -0.00115 -0.00001 0.00000 0.00002 0.00002 -0.00113 D5 -0.00470 0.00001 0.00000 -0.00015 -0.00015 -0.00484 D6 3.13493 0.00001 0.00000 -0.00012 -0.00012 3.13481 D7 3.13774 -0.00001 0.00000 -0.00016 -0.00016 3.13759 D8 -0.00582 0.00000 0.00000 -0.00013 -0.00013 -0.00594 D9 -0.01052 0.00000 0.00000 0.00050 0.00050 -0.01003 D10 -3.02954 -0.00005 0.00000 -0.00036 -0.00036 -3.02990 D11 -3.13243 0.00001 0.00000 0.00034 0.00034 -3.13209 D12 0.13174 -0.00004 0.00000 -0.00052 -0.00052 0.13122 D13 -0.01355 0.00002 0.00000 -0.00055 -0.00055 -0.01409 D14 -3.02117 -0.00001 0.00000 -0.00142 -0.00142 -3.02259 D15 3.00403 0.00006 0.00000 0.00031 0.00031 3.00434 D16 -0.00360 0.00003 0.00000 -0.00057 -0.00057 -0.00416 D17 -0.03315 -0.00005 0.00000 -0.00047 -0.00047 -0.03362 D18 -2.77125 0.00010 0.00000 -0.00112 -0.00112 -2.77238 D19 -3.04707 -0.00010 0.00000 -0.00135 -0.00135 -3.04842 D20 0.49801 0.00005 0.00000 -0.00201 -0.00201 0.49601 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 3.03744 0.00002 0.00000 0.00117 0.00117 3.03861 D24 -0.11533 0.00003 0.00000 0.00120 0.00120 -0.11414 D25 -0.39598 0.00000 0.00000 0.00178 0.00178 -0.39420 D26 1.07771 0.00016 0.00000 0.00142 0.00142 1.07913 D27 2.90299 0.00008 0.00000 0.00090 0.00090 2.90390 D28 2.88270 -0.00004 0.00000 0.00088 0.00088 2.88358 D29 -1.92680 0.00013 0.00000 0.00053 0.00053 -1.92627 D30 -0.10151 0.00005 0.00000 0.00001 0.00001 -0.10150 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 -0.00680 0.00000 0.00000 0.00002 0.00002 -0.00677 D35 -0.98926 -0.00002 0.00000 0.00060 0.00060 -0.98866 D36 3.13184 -0.00001 0.00000 0.00057 0.00057 3.13241 D37 -1.82081 0.00001 0.00000 0.00095 0.00095 -1.81986 D38 -1.33239 0.00003 0.00000 0.00101 0.00101 -1.33137 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004317 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-2.084677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721390 -1.129307 -0.464388 2 6 0 -1.573502 -1.551979 0.116731 3 6 0 -0.590963 -0.609131 0.646365 4 6 0 -0.884224 0.814525 0.515795 5 6 0 -2.123735 1.204035 -0.147339 6 6 0 -3.005724 0.283611 -0.604169 7 1 0 0.873368 -2.106543 1.130117 8 1 0 -3.461736 -1.834171 -0.843208 9 1 0 -1.350566 -2.612485 0.226746 10 6 0 0.620500 -1.054062 1.111440 11 6 0 0.046574 1.759486 0.860771 12 1 0 -2.315495 2.272734 -0.250309 13 1 0 -3.938687 0.570658 -1.083970 14 1 0 0.866299 1.580794 1.547059 15 8 0 1.468144 1.177542 -0.538031 16 16 0 1.986883 -0.179736 -0.588607 17 8 0 3.253045 -0.669532 -0.146216 18 1 0 -0.056423 2.800239 0.576519 19 1 0 1.235063 -0.483096 1.799683 --------------------------------------------------------------------- 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 4.052126 2.705858 2.149541 3.463980 4.644830 8 H 1.090160 2.136947 3.458452 3.937773 3.391928 9 H 2.134629 1.089255 2.183233 3.470652 3.911976 10 C 3.695555 2.459881 1.371825 2.471964 3.770193 11 C 4.214594 3.760857 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 4.925656 4.220514 2.780402 2.171406 3.457345 15 O 4.783218 4.138914 2.972358 2.603069 3.613162 16 S 4.804681 3.880321 2.890472 3.232880 4.359670 17 O 6.000542 4.913594 3.925332 4.444961 5.693858 18 H 4.860748 4.631926 3.451726 2.152208 2.710280 19 H 4.604034 3.444252 2.163423 2.797063 4.233064 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179470 4.770883 0.000000 9 H 3.437636 2.453149 2.491508 0.000000 10 C 4.228733 1.082593 4.592807 2.663920 0.000000 11 C 3.693342 3.962615 5.303410 4.633370 2.882408 12 H 2.135004 5.590393 4.304889 5.002403 4.641336 13 H 1.087670 5.935104 2.463464 4.306825 5.314671 14 H 4.615520 3.710841 6.008931 4.923546 2.681911 15 O 4.562782 3.731178 5.785090 4.784800 2.901605 16 S 5.014086 2.811852 5.699950 4.209708 2.349810 17 O 6.347471 3.058903 6.850582 5.010729 2.942763 18 H 4.052877 5.024688 5.923642 5.576265 3.949684 19 H 4.934634 1.792964 5.556095 3.700528 1.085065 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 1.083915 3.719291 5.570509 0.000000 15 O 2.077538 3.949450 5.468105 2.207358 0.000000 16 S 3.102592 4.963820 5.993401 2.986008 1.453909 17 O 4.146758 6.298920 7.357884 3.691572 2.598282 18 H 1.083778 2.462785 4.774958 1.811190 2.489914 19 H 2.706148 4.939992 6.016106 2.111740 2.876969 16 17 18 19 16 S 0.000000 17 O 1.427857 0.000000 18 H 3.796428 4.849148 0.000000 19 H 2.522140 2.809543 3.734214 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 -2.718921 -1.139307 -0.451335 2 6 0 -1.565900 -1.555266 0.124443 3 6 0 -0.584799 -0.606609 0.646314 4 6 0 -0.885331 0.815358 0.513891 5 6 0 -2.130274 1.197531 -0.143312 6 6 0 -3.010528 0.271941 -0.592992 7 1 0 0.889067 -2.096082 1.125601 8 1 0 -3.458097 -1.848497 -0.824319 9 1 0 -1.337478 -2.614462 0.235814 10 6 0 0.631255 -1.044822 1.105752 11 6 0 0.042999 1.765432 0.851387 12 1 0 -2.327520 2.265081 -0.247831 13 1 0 -3.947443 0.553515 -1.068315 14 1 0 0.867323 1.592203 1.533556 15 8 0 1.459473 1.186567 -0.553846 16 16 0 1.984170 -0.168435 -0.603977 17 8 0 3.255002 -0.651317 -0.167417 18 1 0 -0.066362 2.804996 0.565166 19 1 0 1.246980 -0.469341 1.789179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111763 0.6907888 0.5919065 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 337.3098539619 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-EXO-TS-new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000397 0.000110 0.000166 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) = -0.372776351696E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 0.000005838 -0.000006755 0.000002831 2 6 -0.000008718 -0.000003568 -0.000008787 3 6 0.000036175 -0.000013744 0.000007935 4 6 0.000011115 0.000021737 0.000006079 5 6 -0.000005873 -0.000001930 -0.000005350 6 6 0.000001444 0.000008322 0.000000380 7 1 0.000008260 0.000010068 -0.000010608 8 1 -0.000000261 0.000000012 0.000000254 9 1 0.000000155 0.000000135 0.000000227 10 6 -0.000031682 0.000009806 0.000007998 11 6 -0.000026677 -0.000004557 0.000010170 12 1 0.000000024 0.000000032 0.000000077 13 1 0.000000104 -0.000000111 0.000000101 14 1 0.000002118 -0.000001146 -0.000004164 15 8 0.000021744 -0.000021169 -0.000012060 16 16 -0.000014254 0.000001898 0.000026768 17 8 -0.000005071 0.000002304 -0.000007605 18 1 -0.000001401 0.000000127 0.000000848 19 1 0.000006961 -0.000001460 -0.000015094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036175 RMS 0.000011278 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 0.000055562 RMS 0.000013815 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 --- -0.04451 0.00523 0.00661 0.00839 0.01076 Eigenvalues --- 0.01492 0.01741 0.01931 0.02256 0.02286 Eigenvalues --- 0.02409 0.02766 0.02816 0.03039 0.03210 Eigenvalues --- 0.03430 0.05991 0.07389 0.07952 0.08799 Eigenvalues --- 0.09488 0.10346 0.10714 0.10943 0.11153 Eigenvalues --- 0.11202 0.13491 0.14780 0.14936 0.16358 Eigenvalues --- 0.18397 0.21420 0.25297 0.26237 0.26415 Eigenvalues --- 0.26606 0.27228 0.27448 0.27678 0.28041 Eigenvalues --- 0.30690 0.40039 0.40708 0.43343 0.44817 Eigenvalues --- 0.49180 0.60574 0.64321 0.68075 0.70964 Eigenvalues --- 0.84992 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.68696 0.33019 -0.29827 0.26774 -0.24664 R18 R19 A29 R7 D35 1 -0.16464 0.14650 -0.14100 0.11350 -0.11165 RFO step: Lambda0=1.403250065D-09 Lambda=-3.91294767D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021220 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 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R14 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R16 3.92598 0.00000 0.00000 0.00000 0.00000 3.92598 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R18 4.17130 0.00000 0.00000 -0.00017 -0.00017 4.17113 R19 2.74749 -0.00001 0.00000 0.00005 0.00005 2.74754 R20 2.69826 -0.00001 0.00000 0.00003 0.00003 2.69828 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 2.12638 0.00001 0.00000 0.00001 0.00001 2.12638 A20 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A21 1.94801 -0.00001 0.00000 -0.00004 -0.00004 1.94797 A22 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A23 1.67308 -0.00006 0.00000 -0.00007 -0.00007 1.67301 A24 2.13123 0.00001 0.00000 -0.00002 -0.00002 2.13121 A25 1.97822 -0.00001 0.00000 0.00001 0.00001 1.97823 A26 1.72888 0.00004 0.00000 0.00015 0.00015 1.72904 A27 2.12828 -0.00004 0.00000 -0.00005 -0.00005 2.12823 A28 1.87621 -0.00003 0.00000 0.00005 0.00005 1.87625 A29 2.24700 0.00000 0.00000 -0.00005 -0.00005 2.24695 D1 0.02012 0.00000 0.00000 0.00002 0.00002 0.02014 D2 3.14134 0.00001 0.00000 0.00002 0.00002 3.14135 D3 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12233 D4 -0.00113 0.00000 0.00000 0.00001 0.00001 -0.00112 D5 -0.00484 0.00000 0.00000 -0.00002 -0.00002 -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 -0.00003 -0.00003 -0.00598 D9 -0.01003 0.00000 0.00000 0.00002 0.00002 -0.01001 D10 -3.02990 0.00001 0.00000 0.00010 0.00010 -3.02980 D11 -3.13209 0.00000 0.00000 0.00002 0.00002 -3.13207 D12 0.13122 0.00001 0.00000 0.00010 0.00010 0.13132 D13 -0.01409 -0.00001 0.00000 -0.00005 -0.00005 -0.01414 D14 -3.02259 0.00000 0.00000 0.00002 0.00002 -3.02257 D15 3.00434 -0.00001 0.00000 -0.00013 -0.00013 3.00421 D16 -0.00416 -0.00001 0.00000 -0.00006 -0.00006 -0.00423 D17 -0.03362 0.00001 0.00000 0.00003 0.00003 -0.03359 D18 -2.77238 -0.00002 0.00000 0.00015 0.00015 -2.77222 D19 -3.04842 0.00002 0.00000 0.00011 0.00011 -3.04831 D20 0.49601 -0.00001 0.00000 0.00023 0.00023 0.49624 D21 0.02954 0.00001 0.00000 0.00005 0.00005 0.02960 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 -0.39420 0.00000 0.00000 -0.00006 -0.00006 -0.39427 D26 1.07913 -0.00004 0.00000 -0.00021 -0.00021 1.07892 D27 2.90390 -0.00002 0.00000 -0.00008 -0.00008 2.90382 D28 2.88358 0.00001 0.00000 0.00001 0.00001 2.88359 D29 -1.92627 -0.00003 0.00000 -0.00014 -0.00014 -1.92641 D30 -0.10150 -0.00001 0.00000 -0.00001 -0.00001 -0.10151 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 -0.00677 0.00000 0.00000 -0.00001 -0.00001 -0.00678 D35 -0.98866 0.00001 0.00000 0.00023 0.00023 -0.98843 D36 3.13241 0.00001 0.00000 0.00023 0.00023 3.13264 D37 -1.81986 -0.00001 0.00000 -0.00058 -0.00058 -1.82044 D38 -1.33137 -0.00001 0.00000 -0.00050 -0.00050 -1.33187 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.886311D-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) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2074 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -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) 120.4918 -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) 121.8323 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9935 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6128 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.009 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8605 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 122.1105 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3439 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.0577 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.9414 -DE/DX = 0.0 ! ! A28 A(14,15,16) 107.4986 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7437 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1527 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8972 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2776 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6114 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7705 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5744 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6005 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4558 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5181 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8073 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1817 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1358 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2386 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9263 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8455 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6617 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4191 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6927 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9467 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0997 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5396 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5862 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8295 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3811 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2171 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3673 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8157 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1704 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4964 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6462 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) 179.4738 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -104.2705 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) -76.282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721390 -1.129307 -0.464388 2 6 0 -1.573502 -1.551979 0.116731 3 6 0 -0.590963 -0.609131 0.646365 4 6 0 -0.884224 0.814525 0.515795 5 6 0 -2.123735 1.204035 -0.147339 6 6 0 -3.005724 0.283611 -0.604169 7 1 0 0.873368 -2.106543 1.130117 8 1 0 -3.461736 -1.834171 -0.843208 9 1 0 -1.350566 -2.612485 0.226746 10 6 0 0.620500 -1.054062 1.111440 11 6 0 0.046574 1.759486 0.860771 12 1 0 -2.315495 2.272734 -0.250309 13 1 0 -3.938687 0.570658 -1.083970 14 1 0 0.866299 1.580794 1.547059 15 8 0 1.468144 1.177542 -0.538031 16 16 0 1.986883 -0.179736 -0.588607 17 8 0 3.253045 -0.669532 -0.146216 18 1 0 -0.056423 2.800239 0.576519 19 1 0 1.235063 -0.483096 1.799683 --------------------------------------------------------------------- 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 4.052126 2.705858 2.149541 3.463980 4.644830 8 H 1.090160 2.136947 3.458452 3.937773 3.391928 9 H 2.134629 1.089255 2.183233 3.470652 3.911976 10 C 3.695555 2.459881 1.371825 2.471964 3.770193 11 C 4.214594 3.760857 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 4.925656 4.220514 2.780402 2.171406 3.457345 15 O 4.783218 4.138914 2.972358 2.603069 3.613162 16 S 4.804681 3.880321 2.890472 3.232880 4.359670 17 O 6.000542 4.913594 3.925332 4.444961 5.693858 18 H 4.860748 4.631926 3.451726 2.152208 2.710280 19 H 4.604034 3.444252 2.163423 2.797063 4.233064 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179470 4.770883 0.000000 9 H 3.437636 2.453149 2.491508 0.000000 10 C 4.228733 1.082593 4.592807 2.663920 0.000000 11 C 3.693342 3.962615 5.303410 4.633370 2.882408 12 H 2.135004 5.590393 4.304889 5.002403 4.641336 13 H 1.087670 5.935104 2.463464 4.306825 5.314671 14 H 4.615520 3.710841 6.008931 4.923546 2.681911 15 O 4.562782 3.731178 5.785090 4.784800 2.901605 16 S 5.014086 2.811852 5.699950 4.209708 2.349810 17 O 6.347471 3.058903 6.850582 5.010729 2.942763 18 H 4.052877 5.024688 5.923642 5.576265 3.949684 19 H 4.934634 1.792964 5.556095 3.700528 1.085065 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 1.083915 3.719291 5.570509 0.000000 15 O 2.077538 3.949450 5.468105 2.207358 0.000000 16 S 3.102592 4.963820 5.993401 2.986008 1.453909 17 O 4.146758 6.298920 7.357884 3.691572 2.598282 18 H 1.083778 2.462785 4.774958 1.811190 2.489914 19 H 2.706148 4.939992 6.016106 2.111740 2.876969 16 17 18 19 16 S 0.000000 17 O 1.427857 0.000000 18 H 3.796428 4.849148 0.000000 19 H 2.522140 2.809543 3.734214 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 -2.718921 -1.139307 -0.451335 2 6 0 -1.565900 -1.555266 0.124443 3 6 0 -0.584799 -0.606609 0.646314 4 6 0 -0.885331 0.815358 0.513891 5 6 0 -2.130274 1.197531 -0.143312 6 6 0 -3.010528 0.271941 -0.592992 7 1 0 0.889067 -2.096082 1.125601 8 1 0 -3.458097 -1.848497 -0.824319 9 1 0 -1.337478 -2.614462 0.235814 10 6 0 0.631255 -1.044822 1.105752 11 6 0 0.042999 1.765432 0.851387 12 1 0 -2.327520 2.265081 -0.247831 13 1 0 -3.947443 0.553515 -1.068315 14 1 0 0.867323 1.592203 1.533556 15 8 0 1.459473 1.186567 -0.553846 16 16 0 1.984170 -0.168435 -0.603977 17 8 0 3.255002 -0.651317 -0.167417 18 1 0 -0.066362 2.804996 0.565166 19 1 0 1.246980 -0.469341 1.789179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111763 0.6907888 0.5919065 ********************************************************************** 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 0.20317 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 3.795563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069814 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221117 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.823328 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 4.543361 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089287 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.852407 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638720 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801922 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 0.852232 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821442 Mulliken charges: 1 1 C -0.055145 2 C -0.259755 3 C 0.204437 4 C -0.142477 5 C -0.069814 6 C -0.221117 7 H 0.176672 8 H 0.141271 9 H 0.160579 10 C -0.543361 11 C -0.089287 12 H 0.143322 13 H 0.154480 14 H 0.147593 15 O -0.638720 16 S 1.198078 17 O -0.633083 18 H 0.147768 19 H 0.178558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086126 2 C -0.099176 3 C 0.204437 4 C -0.142477 5 C 0.073509 6 C -0.066638 10 C -0.188131 11 C 0.206074 15 O -0.638720 16 S 1.198078 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= 3.373098539619D+02 E-N=-6.031368534231D+02 KE=-3.430461116457D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|HJK114|22-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7213903737,-1.1293073715,-0 .4643884073|C,-1.5735018081,-1.551979406,0.1167307284|C,-0.5909633201, -0.609130797,0.646364921|C,-0.8842238871,0.8145249612,0.5157954109|C,- 2.1237352561,1.2040347572,-0.1473388727|C,-3.0057238917,0.2836110563,- 0.6041686687|H,0.8733683811,-2.1065430911,1.1301166106|H,-3.4617361512 ,-1.834171246,-0.8432083459|H,-1.3505663913,-2.61248517,0.2267456881|C ,0.6205002052,-1.0540621098,1.1114399971|C,0.0465739754,1.7594857138,0 .860770554|H,-2.3154948693,2.2727338319,-0.2503087064|H,-3.9386865608, 0.5706584714,-1.0839701988|H,0.8662990847,1.5807938382,1.5470588501|O, 1.4681441772,1.1775415619,-0.5380306714|S,1.9868832355,-0.1797359113,- 0.5886068012|O,3.2530450376,-0.669531562,-0.1462164019|H,-0.0564232742 ,2.800238776,0.5765186531|H,1.2350626869,-0.4830963032,1.7996826611||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9.483e-009|RMSF=1 .128e-005|Dipole=-1.1067463,0.2251864,-0.156017|PG=C01 [X(C8H8O2S1)]|| @ Statistics are no substitute for judgment. -- Henry Clay 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 22 16:34:34 2016. 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-EXO-TS-new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7213903737,-1.1293073715,-0.4643884073 C,0,-1.5735018081,-1.551979406,0.1167307284 C,0,-0.5909633201,-0.609130797,0.646364921 C,0,-0.8842238871,0.8145249612,0.5157954109 C,0,-2.1237352561,1.2040347572,-0.1473388727 C,0,-3.0057238917,0.2836110563,-0.6041686687 H,0,0.8733683811,-2.1065430911,1.1301166106 H,0,-3.4617361512,-1.834171246,-0.8432083459 H,0,-1.3505663913,-2.61248517,0.2267456881 C,0,0.6205002052,-1.0540621098,1.1114399971 C,0,0.0465739754,1.7594857138,0.860770554 H,0,-2.3154948693,2.2727338319,-0.2503087064 H,0,-3.9386865608,0.5706584714,-1.0839701988 H,0,0.8662990847,1.5807938382,1.5470588501 O,0,1.4681441772,1.1775415619,-0.5380306714 S,0,1.9868832355,-0.1797359113,-0.5886068012 O,0,3.2530450376,-0.669531562,-0.1462164019 H,0,-0.0564232742,2.800238776,0.5765186531 H,0,1.2350626869,-0.4830963032,1.7996826611 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) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2074 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 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) 120.4918 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) 121.8323 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9935 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6128 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.009 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8605 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1105 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3439 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 99.0577 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.9414 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 107.4986 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7437 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9853 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8972 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2776 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6114 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7705 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3406 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5744 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6005 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4558 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5181 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8073 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1817 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1358 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2386 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9263 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8455 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6617 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4191 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6927 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9467 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0997 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5396 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5862 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8295 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3811 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2171 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3673 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8157 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1704 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9452 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4964 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3881 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -56.6462 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) 179.4738 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -104.2705 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) -76.282 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 -2.721390 -1.129307 -0.464388 2 6 0 -1.573502 -1.551979 0.116731 3 6 0 -0.590963 -0.609131 0.646365 4 6 0 -0.884224 0.814525 0.515795 5 6 0 -2.123735 1.204035 -0.147339 6 6 0 -3.005724 0.283611 -0.604169 7 1 0 0.873368 -2.106543 1.130117 8 1 0 -3.461736 -1.834171 -0.843208 9 1 0 -1.350566 -2.612485 0.226746 10 6 0 0.620500 -1.054062 1.111440 11 6 0 0.046574 1.759486 0.860771 12 1 0 -2.315495 2.272734 -0.250309 13 1 0 -3.938687 0.570658 -1.083970 14 1 0 0.866299 1.580794 1.547059 15 8 0 1.468144 1.177542 -0.538031 16 16 0 1.986883 -0.179736 -0.588607 17 8 0 3.253045 -0.669532 -0.146216 18 1 0 -0.056423 2.800239 0.576519 19 1 0 1.235063 -0.483096 1.799683 --------------------------------------------------------------------- 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 4.052126 2.705858 2.149541 3.463980 4.644830 8 H 1.090160 2.136947 3.458452 3.937773 3.391928 9 H 2.134629 1.089255 2.183233 3.470652 3.911976 10 C 3.695555 2.459881 1.371825 2.471964 3.770193 11 C 4.214594 3.760857 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 4.925656 4.220514 2.780402 2.171406 3.457345 15 O 4.783218 4.138914 2.972358 2.603069 3.613162 16 S 4.804681 3.880321 2.890472 3.232880 4.359670 17 O 6.000542 4.913594 3.925332 4.444961 5.693858 18 H 4.860748 4.631926 3.451726 2.152208 2.710280 19 H 4.604034 3.444252 2.163423 2.797063 4.233064 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179470 4.770883 0.000000 9 H 3.437636 2.453149 2.491508 0.000000 10 C 4.228733 1.082593 4.592807 2.663920 0.000000 11 C 3.693342 3.962615 5.303410 4.633370 2.882408 12 H 2.135004 5.590393 4.304889 5.002403 4.641336 13 H 1.087670 5.935104 2.463464 4.306825 5.314671 14 H 4.615520 3.710841 6.008931 4.923546 2.681911 15 O 4.562782 3.731178 5.785090 4.784800 2.901605 16 S 5.014086 2.811852 5.699950 4.209708 2.349810 17 O 6.347471 3.058903 6.850582 5.010729 2.942763 18 H 4.052877 5.024688 5.923642 5.576265 3.949684 19 H 4.934634 1.792964 5.556095 3.700528 1.085065 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 1.083915 3.719291 5.570509 0.000000 15 O 2.077538 3.949450 5.468105 2.207358 0.000000 16 S 3.102592 4.963820 5.993401 2.986008 1.453909 17 O 4.146758 6.298920 7.357884 3.691572 2.598282 18 H 1.083778 2.462785 4.774958 1.811190 2.489914 19 H 2.706148 4.939992 6.016106 2.111740 2.876969 16 17 18 19 16 S 0.000000 17 O 1.427857 0.000000 18 H 3.796428 4.849148 0.000000 19 H 2.522140 2.809543 3.734214 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 -2.718921 -1.139307 -0.451335 2 6 0 -1.565900 -1.555266 0.124443 3 6 0 -0.584799 -0.606609 0.646314 4 6 0 -0.885331 0.815358 0.513891 5 6 0 -2.130274 1.197531 -0.143312 6 6 0 -3.010528 0.271941 -0.592992 7 1 0 0.889067 -2.096082 1.125601 8 1 0 -3.458097 -1.848497 -0.824319 9 1 0 -1.337478 -2.614462 0.235814 10 6 0 0.631255 -1.044822 1.105752 11 6 0 0.042999 1.765432 0.851387 12 1 0 -2.327520 2.265081 -0.247831 13 1 0 -3.947443 0.553515 -1.068315 14 1 0 0.867323 1.592203 1.533556 15 8 0 1.459473 1.186567 -0.553846 16 16 0 1.984170 -0.168435 -0.603977 17 8 0 3.255002 -0.651317 -0.167417 18 1 0 -0.066362 2.804996 0.565166 19 1 0 1.246980 -0.469341 1.789179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111763 0.6907888 0.5919065 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 337.3098539619 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-EXO-TS-new.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) = -0.372776351855E-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 3.795563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069814 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221117 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.823328 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 4.543361 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089287 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.852407 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638720 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801922 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 0.852232 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821442 Mulliken charges: 1 1 C -0.055145 2 C -0.259755 3 C 0.204437 4 C -0.142477 5 C -0.069814 6 C -0.221117 7 H 0.176672 8 H 0.141271 9 H 0.160579 10 C -0.543361 11 C -0.089287 12 H 0.143322 13 H 0.154480 14 H 0.147593 15 O -0.638720 16 S 1.198078 17 O -0.633083 18 H 0.147768 19 H 0.178558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086126 2 C -0.099176 3 C 0.204437 4 C -0.142477 5 C 0.073509 6 C -0.066638 10 C -0.188131 11 C 0.206074 15 O -0.638720 16 S 1.198078 17 O -0.633083 APT charges: 1 1 C 0.118448 2 C -0.407663 3 C 0.488689 4 C -0.430040 5 C 0.039144 6 C -0.438901 7 H 0.227711 8 H 0.172894 9 H 0.183921 10 C -0.885257 11 C 0.039190 12 H 0.161253 13 H 0.200993 14 H 0.129429 15 O -0.536387 16 S 1.399699 17 O -0.835681 18 H 0.185766 19 H 0.186773 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291342 2 C -0.223742 3 C 0.488689 4 C -0.430040 5 C 0.200398 6 C -0.237908 10 C -0.470773 11 C 0.354386 15 O -0.536387 16 S 1.399699 17 O -0.835681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8178 Y= 0.5585 Z= -0.3824 Tot= 2.8980 N-N= 3.373098539619D+02 E-N=-6.031368534388D+02 KE=-3.430461116176D+01 Exact polarizability: 159.936 -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 --- -351.1696 -1.0747 -0.2870 -0.0475 0.6149 1.0443 Low frequencies --- 2.0639 66.1191 95.9565 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2521926 37.4002492 41.2919186 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 -- -351.1696 66.1191 95.9565 Red. masses -- 7.2551 7.5115 5.8427 Frc consts -- 0.5271 0.0193 0.0317 IR Inten -- 33.3001 3.0326 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 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 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 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.16 16 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7097 158.2551 218.1688 Red. masses -- 5.0052 13.1346 5.5429 Frc consts -- 0.0342 0.1938 0.1554 IR Inten -- 3.9443 6.9469 38.7676 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 -0.07 -0.15 -0.02 -0.16 0.04 0.20 0.18 0.13 -0.37 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 0.06 -0.16 0.12 -0.11 0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 -0.04 -0.13 0.09 16 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 0.01 -0.13 -0.06 17 8 0.03 0.25 0.04 0.47 0.23 -0.49 0.04 0.00 0.08 18 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2544 291.7977 303.8778 Red. masses -- 3.7026 10.5267 10.9456 Frc consts -- 0.1249 0.5281 0.5955 IR Inten -- 8.2978 42.1127 109.5759 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 0.00 0.00 -0.16 -0.11 0.08 0.44 -0.03 -0.15 -0.33 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 0.07 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 -0.14 -0.05 -0.10 0.09 0.14 0.13 -0.24 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 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 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0417 419.6562 436.5343 Red. masses -- 2.7364 2.6537 2.5805 Frc consts -- 0.1953 0.2754 0.2897 IR Inten -- 15.4876 4.4396 8.3168 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 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 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 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2239 489.3739 558.2109 Red. masses -- 2.8232 4.8019 6.7803 Frc consts -- 0.3342 0.6776 1.2448 IR Inten -- 7.6223 0.5085 1.3798 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 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 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 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5072 712.6387 747.3204 Red. masses -- 1.4185 1.7301 1.1262 Frc consts -- 0.4184 0.5177 0.3706 IR Inten -- 21.3639 0.6893 7.5051 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 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.29 -0.09 0.62 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 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7754 822.3714 855.4782 Red. masses -- 1.2852 5.2361 2.8854 Frc consts -- 0.5014 2.0864 1.2442 IR Inten -- 51.7811 5.3651 28.4127 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 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 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 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.02 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.10 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.23 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.4346 897.8453 945.4940 Red. masses -- 4.4246 1.6048 1.5382 Frc consts -- 2.0809 0.7622 0.8102 IR Inten -- 83.9111 16.7450 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 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 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 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 -0.06 0.17 0.29 0.03 0.06 0.10 0.24 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 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 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 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 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5032 1058.0240 1106.3744 Red. masses -- 1.3831 1.2670 1.7929 Frc consts -- 0.8823 0.8357 1.2930 IR Inten -- 122.6466 19.8036 4.0087 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 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 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 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 0.03 0.02 0.00 0.01 0.00 0.01 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 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9234 1178.5926 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 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 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 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.29 -0.24 0.07 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 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4462 1301.9660 1322.5906 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0069 27.0827 23.0371 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 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 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 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6763 1382.1896 1448.1110 Red. masses -- 1.9047 1.9546 6.5224 Frc consts -- 2.0747 2.2001 8.0586 IR Inten -- 7.1976 14.5040 16.7436 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 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 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 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 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 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.8212 1651.1257 1658.8645 Red. masses -- 8.3388 9.6261 9.8553 Frc consts -- 12.1538 15.4618 15.9787 IR Inten -- 140.2398 98.3619 18.0805 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 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 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 -0.22 0.06 0.04 0.19 -0.07 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 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 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2837 2707.7645 2709.9318 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0374 4.7356 4.7332 IR Inten -- 48.6507 34.7881 63.6010 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 0.00 0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 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 0.01 -0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8998 2746.8399 2756.4951 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.6060 50.1730 71.8290 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 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 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2317 2765.5652 2775.9936 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.2064 209.5289 111.8375 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 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 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 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 897.356022612.580313049.03110 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: 95.13 138.06 154.97 227.69 313.90 (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 2262.94 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= 0.138399 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 0.859101D-44 -44.065956 -101.465613 Total V=0 0.400753D+17 16.602876 38.229535 Vib (Bot) 0.104854D-57 -57.979415 -133.502536 Vib (Bot) 1 0.312086D+01 0.494274 1.138108 Vib (Bot) 2 0.214040D+01 0.330494 0.760991 Vib (Bot) 3 0.190243D+01 0.279309 0.643134 Vib (Bot) 4 0.127815D+01 0.106581 0.245412 Vib (Bot) 5 0.907348D+00 -0.042226 -0.097229 Vib (Bot) 6 0.819828D+00 -0.086277 -0.198661 Vib (Bot) 7 0.654719D+00 -0.183945 -0.423549 Vib (Bot) 8 0.624461D+00 -0.204495 -0.470867 Vib (Bot) 9 0.530780D+00 -0.275085 -0.633407 Vib (Bot) 10 0.418522D+00 -0.378281 -0.871025 Vib (Bot) 11 0.397098D+00 -0.401102 -0.923571 Vib (Bot) 12 0.383144D+00 -0.416638 -0.959345 Vib (Bot) 13 0.338998D+00 -0.469803 -1.081762 Vib (Bot) 14 0.278915D+00 -0.554529 -1.276850 Vib (V=0) 0.489122D+03 2.689418 6.192613 Vib (V=0) 1 0.366066D+01 0.563559 1.297643 Vib (V=0) 2 0.269802D+01 0.431045 0.992519 Vib (V=0) 3 0.246704D+01 0.392176 0.903020 Vib (V=0) 4 0.187247D+01 0.272414 0.627256 Vib (V=0) 5 0.153599D+01 0.186389 0.429177 Vib (V=0) 6 0.146027D+01 0.164433 0.378621 Vib (V=0) 7 0.132381D+01 0.121824 0.280511 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 0.141538 Vib (V=0) 11 0.113850D+01 0.056334 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 0.957072D+06 5.980945 13.771634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005835 -0.000006751 0.000002830 2 6 -0.000008715 -0.000003568 -0.000008786 3 6 0.000036174 -0.000013747 0.000007936 4 6 0.000011112 0.000021740 0.000006079 5 6 -0.000005870 -0.000001929 -0.000005347 6 6 0.000001442 0.000008318 0.000000380 7 1 0.000008260 0.000010068 -0.000010607 8 1 -0.000000261 0.000000012 0.000000253 9 1 0.000000156 0.000000135 0.000000226 10 6 -0.000031681 0.000009807 0.000007997 11 6 -0.000026677 -0.000004557 0.000010170 12 1 0.000000024 0.000000031 0.000000077 13 1 0.000000103 -0.000000110 0.000000101 14 1 0.000002119 -0.000001147 -0.000004164 15 8 0.000021746 -0.000021170 -0.000012057 16 16 -0.000014256 0.000001902 0.000026763 17 8 -0.000005070 0.000002300 -0.000007604 18 1 -0.000001401 0.000000128 0.000000848 19 1 0.000006961 -0.000001460 -0.000015095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036174 RMS 0.000011278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055563 RMS 0.000013815 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 --- -0.04656 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 0.22326 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 0.70974 Eigenvalues --- 0.92124 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69475 0.31215 -0.28437 0.25518 -0.24051 R18 R19 A29 R7 R9 1 -0.16529 0.16033 -0.14733 0.12456 0.11182 Angle between quadratic step and forces= 73.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020065 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 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R14 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92598 0.00000 0.00000 0.00004 0.00004 3.92602 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R18 4.17130 0.00000 0.00000 -0.00019 -0.00019 4.17112 R19 2.74749 -0.00001 0.00000 0.00004 0.00004 2.74753 R20 2.69826 -0.00001 0.00000 0.00002 0.00002 2.69828 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 2.12638 0.00001 0.00000 0.00001 0.00001 2.12638 A20 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A21 1.94801 -0.00001 0.00000 -0.00004 -0.00004 1.94797 A22 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A23 1.67308 -0.00006 0.00000 -0.00003 -0.00003 1.67305 A24 2.13123 0.00001 0.00000 -0.00001 -0.00001 2.13122 A25 1.97822 -0.00001 0.00000 0.00000 0.00000 1.97823 A26 1.72888 0.00004 0.00000 0.00014 0.00014 1.72903 A27 2.12828 -0.00004 0.00000 -0.00005 -0.00005 2.12823 A28 1.87621 -0.00003 0.00000 0.00004 0.00004 1.87624 A29 2.24700 0.00000 0.00000 -0.00003 -0.00003 2.24697 D1 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D2 3.14134 0.00001 0.00000 0.00000 0.00000 3.14134 D3 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12234 D4 -0.00113 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 0.00000 0.00000 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02990 0.00001 0.00000 0.00007 0.00007 -3.02983 D11 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D12 0.13122 0.00001 0.00000 0.00008 0.00008 0.13130 D13 -0.01409 -0.00001 0.00000 0.00002 0.00002 -0.01407 D14 -3.02259 0.00000 0.00000 0.00010 0.00010 -3.02249 D15 3.00434 -0.00001 0.00000 -0.00007 -0.00007 3.00427 D16 -0.00416 -0.00001 0.00000 0.00001 0.00001 -0.00415 D17 -0.03362 0.00001 0.00000 0.00003 0.00003 -0.03359 D18 -2.77238 -0.00002 0.00000 0.00012 0.00012 -2.77225 D19 -3.04842 0.00002 0.00000 0.00012 0.00012 -3.04830 D20 0.49601 -0.00001 0.00000 0.00022 0.00022 0.49622 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 -0.39420 0.00000 0.00000 -0.00008 -0.00008 -0.39428 D26 1.07913 -0.00004 0.00000 -0.00024 -0.00024 1.07889 D27 2.90390 -0.00002 0.00000 -0.00009 -0.00009 2.90380 D28 2.88358 0.00001 0.00000 0.00001 0.00001 2.88359 D29 -1.92627 -0.00003 0.00000 -0.00016 -0.00016 -1.92643 D30 -0.10150 -0.00001 0.00000 -0.00001 -0.00001 -0.10151 D31 -0.02043 0.00000 0.00000 0.00000 0.00000 -0.02043 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98866 0.00001 0.00000 0.00021 0.00021 -0.98845 D36 3.13241 0.00001 0.00000 0.00020 0.00020 3.13261 D37 -1.81986 -0.00001 0.00000 -0.00055 -0.00055 -1.82042 D38 -1.33137 -0.00001 0.00000 -0.00048 -0.00048 -1.33185 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.781325D-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) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2074 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -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) 120.4918 -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) 121.8323 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9935 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6128 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.009 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8605 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 122.1105 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3439 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.0577 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.9414 -DE/DX = 0.0 ! ! A28 A(14,15,16) 107.4986 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7437 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1527 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8972 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2776 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6114 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7705 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5744 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6005 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4558 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5181 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8073 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1817 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1358 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2386 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9263 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8455 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6617 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4191 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6927 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9467 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0997 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5396 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5862 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8295 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3811 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2171 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3673 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8157 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1704 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4964 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6462 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) 179.4738 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -104.2705 -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 22 16:34:37 2016.