Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5124. 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 07-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXO TS EIGEN.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 -2.71853 -1.1398 -0.45106 C -1.56538 -1.55532 0.12477 C -0.58454 -0.60628 0.64644 C -0.88547 0.81558 0.51373 C -2.13054 1.19727 -0.14351 C -3.01054 0.27134 -0.59299 H 0.88991 -2.09519 1.12574 H -3.45751 -1.84928 -0.82389 H -1.33665 -2.61443 0.23635 C 0.6317 -1.04403 1.10584 C 0.04265 1.76595 0.85091 H -2.3281 2.26474 -0.24823 H -3.94755 0.55255 -1.06834 H 0.86712 1.5931 1.533 O 1.45941 1.18652 -0.55407 S 1.98387 -0.1686 -0.60373 O 3.25489 -0.65142 -0.1676 H -0.06693 2.8054 0.56435 H 1.24725 -0.4683 1.78922 Add virtual bond connecting atoms O15 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.17D+00. 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) 2.0777 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2073 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) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6457 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6096 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3788 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0019 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4944 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6116 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1577 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9034 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4924 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6888 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9987 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3094 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9389 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8334 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9938 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6111 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0106 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8556 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1105 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3436 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 99.069 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.9379 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 107.5045 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7429 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9851 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0648 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2775 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6112 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7705 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3407 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5761 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5952 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4567 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5242 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8054 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1751 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1308 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2389 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9216 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8396 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6499 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4321 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6914 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9479 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0937 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5455 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5844 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8101 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3721 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2237 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3818 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8198 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1701 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9457 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4966 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3877 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -56.6246 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) 179.4939 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -104.3161 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) -76.3211 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 -2.718528 -1.139801 -0.451059 2 6 0 -1.565376 -1.555320 0.124771 3 6 0 -0.584541 -0.606280 0.646444 4 6 0 -0.885469 0.815579 0.513731 5 6 0 -2.130544 1.197267 -0.143511 6 6 0 -3.010543 0.271338 -0.592986 7 1 0 0.889908 -2.095190 1.125742 8 1 0 -3.457513 -1.849275 -0.823887 9 1 0 -1.336647 -2.614428 0.236347 10 6 0 0.631700 -1.044033 1.105842 11 6 0 0.042653 1.765954 0.850909 12 1 0 -2.328098 2.264741 -0.248230 13 1 0 -3.947551 0.552548 -1.068343 14 1 0 0.867123 1.593103 1.532995 15 8 0 1.459410 1.186516 -0.554070 16 16 0 1.983874 -0.168601 -0.603732 17 8 0 3.254885 -0.651418 -0.167596 18 1 0 -0.066930 2.805399 0.564349 19 1 0 1.247254 -0.468304 1.789221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.458263 1.461115 0.000000 4 C 2.848585 2.496943 1.459402 0.000000 5 C 2.429444 2.822787 2.503385 1.458720 0.000000 6 C 1.448009 2.437286 2.862147 2.457023 1.354168 7 H 4.052145 2.705887 2.149553 3.463971 4.644826 8 H 1.090162 2.136947 3.458450 3.937776 3.391928 9 H 2.134630 1.089255 2.183232 3.470656 3.911979 10 C 3.695557 2.459890 1.371830 2.471953 3.770186 11 C 4.214576 3.760837 2.462249 1.370515 2.456636 12 H 3.432853 3.913277 3.476089 2.182163 1.090639 13 H 2.180730 3.397262 3.948824 3.456659 2.138338 14 H 4.925660 4.220511 2.780393 2.171410 3.457364 15 O 4.783046 4.138577 2.972051 2.603123 3.613370 16 S 4.804074 3.879547 2.889854 3.232718 4.359568 17 O 6.000044 4.912986 3.925034 4.445089 5.693950 18 H 4.860723 4.631894 3.451697 2.152197 2.710287 19 H 4.604041 3.444254 2.163435 2.797095 4.233096 6 7 8 9 10 6 C 0.000000 7 H 4.875243 0.000000 8 H 2.179472 4.770912 0.000000 9 H 3.437640 2.453198 2.491511 0.000000 10 C 4.228729 1.082589 4.592813 2.663935 0.000000 11 C 3.693334 3.962551 5.303394 4.633347 2.882359 12 H 2.135004 5.590381 4.304891 5.002407 4.641325 13 H 1.087671 5.935110 2.463463 4.306829 5.314668 14 H 4.615534 3.710779 6.008938 4.923537 2.681859 15 O 4.562844 3.730375 5.784891 4.784336 2.900993 16 S 5.013767 2.810620 5.699283 4.208760 2.348914 17 O 6.347285 3.057829 6.849954 5.009865 2.942259 18 H 4.052869 5.024587 5.923617 5.576226 3.949611 19 H 4.934655 1.792947 5.556100 3.700515 1.085070 11 12 13 14 15 11 C 0.000000 12 H 2.660330 0.000000 13 H 4.591036 2.495359 0.000000 14 H 1.083914 3.719314 5.570530 0.000000 15 O 2.077719 3.949851 5.468237 2.207251 0.000000 16 S 3.102712 4.963934 5.993140 2.986023 1.453916 17 O 4.147225 6.299221 7.357715 3.692058 2.598287 18 H 1.083776 2.462819 4.774960 1.811185 2.490252 19 H 2.706178 4.940029 6.016129 2.111765 2.876535 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 3.796694 4.849720 0.000000 19 H 2.521637 2.809492 3.734237 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 -2.718528 -1.139801 -0.451059 2 6 0 -1.565376 -1.555320 0.124771 3 6 0 -0.584541 -0.606280 0.646444 4 6 0 -0.885469 0.815579 0.513731 5 6 0 -2.130544 1.197267 -0.143511 6 6 0 -3.010543 0.271338 -0.592986 7 1 0 0.889908 -2.095190 1.125742 8 1 0 -3.457513 -1.849275 -0.823887 9 1 0 -1.336647 -2.614428 0.236347 10 6 0 0.631700 -1.044033 1.105842 11 6 0 0.042653 1.765954 0.850909 12 1 0 -2.328098 2.264741 -0.248230 13 1 0 -3.947551 0.552548 -1.068343 14 1 0 0.867123 1.593103 1.532995 15 8 0 1.459410 1.186516 -0.554070 16 16 0 1.983874 -0.168601 -0.603732 17 8 0 3.254885 -0.651418 -0.167596 18 1 0 -0.066930 2.805399 0.564349 19 1 0 1.247254 -0.468304 1.789221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112351 0.6908774 0.5919549 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 337.3159515270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777585841E-02 A.U. after 21 cycles NFock= 20 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-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 -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142487 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221123 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 0.823301 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543424 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852393 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638830 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801846 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852233 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 0.821411 Mulliken charges: 1 1 C -0.055106 2 C -0.259788 3 C 0.204493 4 C -0.142487 5 C -0.069799 6 C -0.221123 7 H 0.176699 8 H 0.141276 9 H 0.160588 10 C -0.543424 11 C -0.089237 12 H 0.143327 13 H 0.154487 14 H 0.147607 15 O -0.638830 16 S 1.198154 17 O -0.633190 18 H 0.147767 19 H 0.178589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099200 3 C 0.204493 4 C -0.142487 5 C 0.073528 6 C -0.066636 10 C -0.188136 11 C 0.206137 15 O -0.638830 16 S 1.198154 17 O -0.633190 APT charges: 1 1 C -0.055106 2 C -0.259788 3 C 0.204493 4 C -0.142487 5 C -0.069799 6 C -0.221123 7 H 0.176699 8 H 0.141276 9 H 0.160588 10 C -0.543424 11 C -0.089237 12 H 0.143327 13 H 0.154487 14 H 0.147607 15 O -0.638830 16 S 1.198154 17 O -0.633190 18 H 0.147767 19 H 0.178589 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099200 3 C 0.204493 4 C -0.142487 5 C 0.073528 6 C -0.066636 10 C -0.188136 11 C 0.206137 15 O -0.638830 16 S 1.198154 17 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8212 Y= 0.5581 Z= -0.3799 Tot= 2.9008 N-N= 3.373159515270D+02 E-N=-6.031485352920D+02 KE=-3.430473930376D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.246 -14.938 106.600 18.817 -1.836 37.925 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 -0.000002557 0.000002755 -0.000001396 2 6 0.000003923 0.000001640 0.000003566 3 6 -0.000018627 0.000005378 -0.000005074 4 6 -0.000005222 -0.000007308 -0.000000482 5 6 0.000001877 0.000000897 0.000001415 6 6 -0.000000915 -0.000002909 -0.000000395 7 1 -0.000002707 -0.000006124 0.000006070 8 1 -0.000000004 -0.000000041 -0.000000124 9 1 0.000000041 -0.000000338 -0.000000069 10 6 0.000008030 -0.000006899 0.000002364 11 6 0.000006561 0.000001880 -0.000000811 12 1 0.000000021 -0.000000038 -0.000000027 13 1 0.000000144 -0.000000005 0.000000063 14 1 -0.000000278 0.000000311 0.000001708 15 8 -0.000002368 0.000007229 -0.000001865 16 16 0.000008364 0.000002307 -0.000014432 17 8 0.000005432 -0.000001633 0.000002308 18 1 -0.000001392 0.000001524 0.000001173 19 1 -0.000000324 0.000001376 0.000006006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018627 RMS 0.000004629 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047247 RMS 0.000010256 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 --- -0.04650 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02691 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06193 0.07603 0.07986 0.08865 Eigenvalues --- 0.09863 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13815 0.14800 0.14982 0.16397 Eigenvalues --- 0.19371 0.22338 0.25544 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27738 0.28039 Eigenvalues --- 0.30890 0.40264 0.41083 0.43446 0.45177 Eigenvalues --- 0.49212 0.62211 0.64064 0.67300 0.70978 Eigenvalues --- 0.92333 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 0.69510 -0.31194 0.28441 -0.25505 0.24067 R18 R19 A29 R7 R9 1 0.16530 -0.16016 0.14712 -0.12448 -0.11178 RFO step: Lambda0=4.514875182D-09 Lambda=-1.53925263D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011569 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00001 0.00000 -0.00002 -0.00002 2.75785 R7 2.59238 0.00001 0.00000 0.00002 0.00002 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58990 0.00002 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92632 0.00001 0.00000 -0.00030 -0.00030 3.92602 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 4.17110 0.00000 0.00000 0.00002 0.00002 4.17112 R19 2.74750 0.00000 0.00000 0.00003 0.00003 2.74753 R20 2.69827 0.00001 0.00000 0.00001 0.00001 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 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 -0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11016 0.00003 0.00000 -0.00001 -0.00001 2.11016 A12 2.10299 -0.00002 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 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 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A20 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A21 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A22 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A23 1.67300 0.00005 0.00000 0.00005 0.00005 1.67305 A24 2.13123 -0.00001 0.00000 -0.00001 -0.00001 2.13122 A25 1.97822 0.00001 0.00000 0.00001 0.00001 1.97823 A26 1.72908 -0.00003 0.00000 -0.00005 -0.00005 1.72903 A27 2.12822 0.00003 0.00000 0.00001 0.00001 2.12823 A28 1.87631 0.00002 0.00000 -0.00007 -0.00007 1.87624 A29 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14133 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -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 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D10 -3.02981 -0.00001 0.00000 -0.00002 -0.00002 -3.02983 D11 -3.13211 0.00000 0.00000 0.00000 0.00000 -3.13211 D12 0.13132 -0.00001 0.00000 -0.00003 -0.00003 0.13130 D13 -0.01406 0.00000 0.00000 -0.00001 -0.00001 -0.01407 D14 -3.02248 0.00000 0.00000 -0.00001 -0.00001 -3.02249 D15 3.00425 0.00001 0.00000 0.00002 0.00002 3.00427 D16 -0.00417 0.00001 0.00000 0.00002 0.00002 -0.00415 D17 -0.03354 0.00000 0.00000 -0.00005 -0.00005 -0.03359 D18 -2.77227 0.00001 0.00000 0.00002 0.00002 -2.77225 D19 -3.04822 -0.00001 0.00000 -0.00008 -0.00008 -3.04830 D20 0.49623 0.00000 0.00000 -0.00001 -0.00001 0.49622 D21 0.02952 -0.00001 0.00000 0.00001 0.00001 0.02953 D22 -3.12323 0.00000 0.00000 0.00001 0.00001 -3.12322 D23 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 D24 -0.11424 0.00000 0.00000 0.00001 0.00001 -0.11423 D25 -0.39417 0.00000 0.00000 -0.00011 -0.00011 -0.39428 D26 1.07879 0.00003 0.00000 0.00010 0.00010 1.07889 D27 2.90374 0.00002 0.00000 0.00006 0.00006 2.90380 D28 2.88370 0.00000 0.00000 -0.00011 -0.00011 2.88359 D29 -1.92653 0.00002 0.00000 0.00010 0.00010 -1.92643 D30 -0.10157 0.00001 0.00000 0.00006 0.00006 -0.10151 D31 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D32 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13281 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98829 -0.00001 0.00000 -0.00017 -0.00017 -0.98845 D36 3.13276 -0.00001 0.00000 -0.00015 -0.00015 3.13261 D37 -1.82066 0.00000 0.00000 0.00024 0.00024 -1.82042 D38 -1.33205 0.00000 0.00000 0.00020 0.00020 -1.33185 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-5.438825D-09 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) 2.0777 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2073 -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) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1577 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6888 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8334 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9938 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6111 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0106 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8556 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1105 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3436 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.069 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.9379 -DE/DX = 0.0 ! ! A28 A(14,15,16) 107.5045 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9851 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7705 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5761 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5952 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4567 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5242 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1751 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1308 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2389 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9216 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8396 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6499 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4321 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6914 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9479 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0937 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5455 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5844 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8101 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3721 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2237 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3818 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8198 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1701 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9457 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4966 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3877 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6246 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) 179.4939 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -104.3161 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) -76.3211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718528 -1.139801 -0.451059 2 6 0 -1.565376 -1.555320 0.124771 3 6 0 -0.584541 -0.606280 0.646444 4 6 0 -0.885469 0.815579 0.513731 5 6 0 -2.130544 1.197267 -0.143511 6 6 0 -3.010543 0.271338 -0.592986 7 1 0 0.889908 -2.095190 1.125742 8 1 0 -3.457513 -1.849275 -0.823887 9 1 0 -1.336647 -2.614428 0.236347 10 6 0 0.631700 -1.044033 1.105842 11 6 0 0.042653 1.765954 0.850909 12 1 0 -2.328098 2.264741 -0.248230 13 1 0 -3.947551 0.552548 -1.068343 14 1 0 0.867123 1.593103 1.532995 15 8 0 1.459410 1.186516 -0.554070 16 16 0 1.983874 -0.168601 -0.603732 17 8 0 3.254885 -0.651418 -0.167596 18 1 0 -0.066930 2.805399 0.564349 19 1 0 1.247254 -0.468304 1.789221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.458263 1.461115 0.000000 4 C 2.848585 2.496943 1.459402 0.000000 5 C 2.429444 2.822787 2.503385 1.458720 0.000000 6 C 1.448009 2.437286 2.862147 2.457023 1.354168 7 H 4.052145 2.705887 2.149553 3.463971 4.644826 8 H 1.090162 2.136947 3.458450 3.937776 3.391928 9 H 2.134630 1.089255 2.183232 3.470656 3.911979 10 C 3.695557 2.459890 1.371830 2.471953 3.770186 11 C 4.214576 3.760837 2.462249 1.370515 2.456636 12 H 3.432853 3.913277 3.476089 2.182163 1.090639 13 H 2.180730 3.397262 3.948824 3.456659 2.138338 14 H 4.925660 4.220511 2.780393 2.171410 3.457364 15 O 4.783046 4.138577 2.972051 2.603123 3.613370 16 S 4.804074 3.879547 2.889854 3.232718 4.359568 17 O 6.000044 4.912986 3.925034 4.445089 5.693950 18 H 4.860723 4.631894 3.451697 2.152197 2.710287 19 H 4.604041 3.444254 2.163435 2.797095 4.233096 6 7 8 9 10 6 C 0.000000 7 H 4.875243 0.000000 8 H 2.179472 4.770912 0.000000 9 H 3.437640 2.453198 2.491511 0.000000 10 C 4.228729 1.082589 4.592813 2.663935 0.000000 11 C 3.693334 3.962551 5.303394 4.633347 2.882359 12 H 2.135004 5.590381 4.304891 5.002407 4.641325 13 H 1.087671 5.935110 2.463463 4.306829 5.314668 14 H 4.615534 3.710779 6.008938 4.923537 2.681859 15 O 4.562844 3.730375 5.784891 4.784336 2.900993 16 S 5.013767 2.810620 5.699283 4.208760 2.348914 17 O 6.347285 3.057829 6.849954 5.009865 2.942259 18 H 4.052869 5.024587 5.923617 5.576226 3.949611 19 H 4.934655 1.792947 5.556100 3.700515 1.085070 11 12 13 14 15 11 C 0.000000 12 H 2.660330 0.000000 13 H 4.591036 2.495359 0.000000 14 H 1.083914 3.719314 5.570530 0.000000 15 O 2.077719 3.949851 5.468237 2.207251 0.000000 16 S 3.102712 4.963934 5.993140 2.986023 1.453916 17 O 4.147225 6.299221 7.357715 3.692058 2.598287 18 H 1.083776 2.462819 4.774960 1.811185 2.490252 19 H 2.706178 4.940029 6.016129 2.111765 2.876535 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 3.796694 4.849720 0.000000 19 H 2.521637 2.809492 3.734237 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 -2.718528 -1.139801 -0.451059 2 6 0 -1.565376 -1.555320 0.124771 3 6 0 -0.584541 -0.606280 0.646444 4 6 0 -0.885469 0.815579 0.513731 5 6 0 -2.130544 1.197267 -0.143511 6 6 0 -3.010543 0.271338 -0.592986 7 1 0 0.889908 -2.095190 1.125742 8 1 0 -3.457513 -1.849275 -0.823887 9 1 0 -1.336647 -2.614428 0.236347 10 6 0 0.631700 -1.044033 1.105842 11 6 0 0.042653 1.765954 0.850909 12 1 0 -2.328098 2.264741 -0.248230 13 1 0 -3.947551 0.552548 -1.068343 14 1 0 0.867123 1.593103 1.532995 15 8 0 1.459410 1.186516 -0.554070 16 16 0 1.983874 -0.168601 -0.603732 17 8 0 3.254885 -0.651418 -0.167596 18 1 0 -0.066930 2.805399 0.564349 19 1 0 1.247254 -0.468304 1.789221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112351 0.6908774 0.5919549 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|JDN15|07-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.718528,-1.139801,-0.451059|C ,-1.565376,-1.55532,0.124771|C,-0.584541,-0.60628,0.646444|C,-0.885469 ,0.815579,0.513731|C,-2.130544,1.197267,-0.143511|C,-3.010543,0.271338 ,-0.592986|H,0.889908,-2.09519,1.125742|H,-3.457513,-1.849275,-0.82388 7|H,-1.336647,-2.614428,0.236347|C,0.6317,-1.044033,1.105842|C,0.04265 3,1.765954,0.850909|H,-2.328098,2.264741,-0.24823|H,-3.947551,0.552548 ,-1.068343|H,0.867123,1.593103,1.532995|O,1.45941,1.186516,-0.55407|S, 1.983874,-0.168601,-0.603732|O,3.254885,-0.651418,-0.167596|H,-0.06693 ,2.805399,0.564349|H,1.247254,-0.468304,1.789221||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0037278|RMSD=7.133e-009|RMSF=4.629e-006|Dipole=-1 .1099363,0.2195878,-0.1494665|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2 S1)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:58:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXO TS EIGEN.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.718528,-1.139801,-0.451059 C,0,-1.565376,-1.55532,0.124771 C,0,-0.584541,-0.60628,0.646444 C,0,-0.885469,0.815579,0.513731 C,0,-2.130544,1.197267,-0.143511 C,0,-3.010543,0.271338,-0.592986 H,0,0.889908,-2.09519,1.125742 H,0,-3.457513,-1.849275,-0.823887 H,0,-1.336647,-2.614428,0.236347 C,0,0.6317,-1.044033,1.105842 C,0,0.042653,1.765954,0.850909 H,0,-2.328098,2.264741,-0.24823 H,0,-3.947551,0.552548,-1.068343 H,0,0.867123,1.593103,1.532995 O,0,1.45941,1.186516,-0.55407 S,0,1.983874,-0.168601,-0.603732 O,0,3.254885,-0.651418,-0.167596 H,0,-0.06693,2.805399,0.564349 H,0,1.247254,-0.468304,1.789221 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) 2.0777 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2073 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) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6457 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6096 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3788 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0019 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4944 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6116 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1577 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9034 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4924 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6888 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9987 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3094 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9389 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8334 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9938 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6111 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0106 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8556 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1105 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3436 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 99.069 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.9379 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 107.5045 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7429 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9851 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0648 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2775 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6112 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7705 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3407 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5761 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5952 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4567 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5242 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8054 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1751 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1308 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2389 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9216 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8396 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6499 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4321 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6914 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9479 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0937 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5455 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5844 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8101 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3721 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2237 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3818 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8198 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1701 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9457 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4966 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3877 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -56.6246 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) 179.4939 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -104.3161 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) -76.3211 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 -2.718528 -1.139801 -0.451059 2 6 0 -1.565376 -1.555320 0.124771 3 6 0 -0.584541 -0.606280 0.646444 4 6 0 -0.885469 0.815579 0.513731 5 6 0 -2.130544 1.197267 -0.143511 6 6 0 -3.010543 0.271338 -0.592986 7 1 0 0.889908 -2.095190 1.125742 8 1 0 -3.457513 -1.849275 -0.823887 9 1 0 -1.336647 -2.614428 0.236347 10 6 0 0.631700 -1.044033 1.105842 11 6 0 0.042653 1.765954 0.850909 12 1 0 -2.328098 2.264741 -0.248230 13 1 0 -3.947551 0.552548 -1.068343 14 1 0 0.867123 1.593103 1.532995 15 8 0 1.459410 1.186516 -0.554070 16 16 0 1.983874 -0.168601 -0.603732 17 8 0 3.254885 -0.651418 -0.167596 18 1 0 -0.066930 2.805399 0.564349 19 1 0 1.247254 -0.468304 1.789221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.458263 1.461115 0.000000 4 C 2.848585 2.496943 1.459402 0.000000 5 C 2.429444 2.822787 2.503385 1.458720 0.000000 6 C 1.448009 2.437286 2.862147 2.457023 1.354168 7 H 4.052145 2.705887 2.149553 3.463971 4.644826 8 H 1.090162 2.136947 3.458450 3.937776 3.391928 9 H 2.134630 1.089255 2.183232 3.470656 3.911979 10 C 3.695557 2.459890 1.371830 2.471953 3.770186 11 C 4.214576 3.760837 2.462249 1.370515 2.456636 12 H 3.432853 3.913277 3.476089 2.182163 1.090639 13 H 2.180730 3.397262 3.948824 3.456659 2.138338 14 H 4.925660 4.220511 2.780393 2.171410 3.457364 15 O 4.783046 4.138577 2.972051 2.603123 3.613370 16 S 4.804074 3.879547 2.889854 3.232718 4.359568 17 O 6.000044 4.912986 3.925034 4.445089 5.693950 18 H 4.860723 4.631894 3.451697 2.152197 2.710287 19 H 4.604041 3.444254 2.163435 2.797095 4.233096 6 7 8 9 10 6 C 0.000000 7 H 4.875243 0.000000 8 H 2.179472 4.770912 0.000000 9 H 3.437640 2.453198 2.491511 0.000000 10 C 4.228729 1.082589 4.592813 2.663935 0.000000 11 C 3.693334 3.962551 5.303394 4.633347 2.882359 12 H 2.135004 5.590381 4.304891 5.002407 4.641325 13 H 1.087671 5.935110 2.463463 4.306829 5.314668 14 H 4.615534 3.710779 6.008938 4.923537 2.681859 15 O 4.562844 3.730375 5.784891 4.784336 2.900993 16 S 5.013767 2.810620 5.699283 4.208760 2.348914 17 O 6.347285 3.057829 6.849954 5.009865 2.942259 18 H 4.052869 5.024587 5.923617 5.576226 3.949611 19 H 4.934655 1.792947 5.556100 3.700515 1.085070 11 12 13 14 15 11 C 0.000000 12 H 2.660330 0.000000 13 H 4.591036 2.495359 0.000000 14 H 1.083914 3.719314 5.570530 0.000000 15 O 2.077719 3.949851 5.468237 2.207251 0.000000 16 S 3.102712 4.963934 5.993140 2.986023 1.453916 17 O 4.147225 6.299221 7.357715 3.692058 2.598287 18 H 1.083776 2.462819 4.774960 1.811185 2.490252 19 H 2.706178 4.940029 6.016129 2.111765 2.876535 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 3.796694 4.849720 0.000000 19 H 2.521637 2.809492 3.734237 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 -2.718528 -1.139801 -0.451059 2 6 0 -1.565376 -1.555320 0.124771 3 6 0 -0.584541 -0.606280 0.646444 4 6 0 -0.885469 0.815579 0.513731 5 6 0 -2.130544 1.197267 -0.143511 6 6 0 -3.010543 0.271338 -0.592986 7 1 0 0.889908 -2.095190 1.125742 8 1 0 -3.457513 -1.849275 -0.823887 9 1 0 -1.336647 -2.614428 0.236347 10 6 0 0.631700 -1.044033 1.105842 11 6 0 0.042653 1.765954 0.850909 12 1 0 -2.328098 2.264741 -0.248230 13 1 0 -3.947551 0.552548 -1.068343 14 1 0 0.867123 1.593103 1.532995 15 8 0 1.459410 1.186516 -0.554070 16 16 0 1.983874 -0.168601 -0.603732 17 8 0 3.254885 -0.651418 -0.167596 18 1 0 -0.066930 2.805399 0.564349 19 1 0 1.247254 -0.468304 1.789221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112351 0.6908774 0.5919549 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 337.3159515270 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXO TS EIGEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777585915E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142487 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221123 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 0.823301 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543424 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852393 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638830 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801846 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852233 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 0.821411 Mulliken charges: 1 1 C -0.055107 2 C -0.259788 3 C 0.204493 4 C -0.142487 5 C -0.069799 6 C -0.221123 7 H 0.176699 8 H 0.141276 9 H 0.160588 10 C -0.543424 11 C -0.089237 12 H 0.143327 13 H 0.154487 14 H 0.147607 15 O -0.638830 16 S 1.198154 17 O -0.633190 18 H 0.147767 19 H 0.178589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099200 3 C 0.204493 4 C -0.142487 5 C 0.073528 6 C -0.066636 10 C -0.188136 11 C 0.206137 15 O -0.638830 16 S 1.198154 17 O -0.633190 APT charges: 1 1 C 0.118561 2 C -0.407783 3 C 0.488847 4 C -0.429977 5 C 0.039107 6 C -0.438917 7 H 0.227739 8 H 0.172901 9 H 0.183923 10 C -0.885566 11 C 0.039164 12 H 0.161264 13 H 0.201001 14 H 0.129443 15 O -0.536294 16 S 1.399857 17 O -0.835881 18 H 0.185758 19 H 0.186835 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291462 2 C -0.223859 3 C 0.488847 4 C -0.429977 5 C 0.200371 6 C -0.237916 10 C -0.470992 11 C 0.354365 15 O -0.536294 16 S 1.399857 17 O -0.835881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8212 Y= 0.5581 Z= -0.3799 Tot= 2.9008 N-N= 3.373159515270D+02 E-N=-6.031485353172D+02 KE=-3.430473930159D+01 Exact polarizability: 159.954 -11.126 117.260 17.460 0.062 47.187 Approx polarizability: 127.246 -14.938 106.600 18.817 -1.836 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.3695 -2.1290 -1.4980 -0.7362 0.0342 0.3592 Low frequencies --- 0.6444 66.0820 95.9891 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2542244 37.4334249 41.2829388 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 -- -351.3695 66.0820 95.9891 Red. masses -- 7.2519 7.5121 5.8526 Frc consts -- 0.5275 0.0193 0.0318 IR Inten -- 33.3457 3.0375 0.9166 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 -0.05 -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 0.17 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 -0.05 -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 -- 107.7626 158.3324 218.3077 Red. masses -- 4.9958 13.1344 5.5503 Frc consts -- 0.0342 0.1940 0.1559 IR Inten -- 3.9398 6.9576 38.7840 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 0.17 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 0.03 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 -0.08 -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 -0.08 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 -- 239.2647 291.7783 303.9985 Red. masses -- 3.7023 10.5521 10.8821 Frc consts -- 0.1249 0.5293 0.5925 IR Inten -- 8.2765 42.1523 109.5902 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 0.43 -0.03 -0.15 -0.34 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 -0.04 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -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 0.02 0.00 0.31 0.11 0.01 0.22 -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 -- 348.0259 419.6324 436.5434 Red. masses -- 2.7377 2.6535 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6127 4.4516 8.3281 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 0.15 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 -- 448.2516 489.3854 558.2110 Red. masses -- 2.8237 4.8023 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6002 0.5137 1.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.02 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 -- 707.4864 712.6631 747.5099 Red. masses -- 1.4140 1.7385 1.1258 Frc consts -- 0.4170 0.5202 0.3706 IR Inten -- 21.3868 0.6547 7.5589 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 -0.04 -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 -0.14 -0.02 0.01 0.05 5 6 0.01 0.00 0.01 -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 -0.28 -0.09 0.62 8 1 -0.09 0.01 0.14 0.05 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 -- 813.7923 822.3745 855.4588 Red. masses -- 1.2854 5.2314 2.8850 Frc consts -- 0.5015 2.0845 1.2439 IR Inten -- 51.7295 5.3827 28.5228 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 -0.03 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 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.4048 897.8471 945.4654 Red. masses -- 4.4377 1.6029 1.5384 Frc consts -- 2.0869 0.7613 0.8102 IR Inten -- 84.2370 16.5809 6.3052 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 -0.33 -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 0.30 0.03 0.06 0.10 0.23 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 -- 955.6282 962.5814 985.6942 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0090 1.4719 3.7756 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 0.30 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 -- 1040.5598 1057.9998 1106.3621 Red. masses -- 1.3832 1.2668 1.7930 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5204 19.8448 4.0112 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 -- 1166.9168 1178.5656 1194.4452 Red. masses -- 1.3699 11.5664 1.0587 Frc consts -- 1.0991 9.4657 0.8900 IR Inten -- 11.9640 266.7226 1.8167 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 -0.26 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 0.01 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 -- 1271.4395 1301.9095 1322.5853 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0049 27.1141 23.0252 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 -- 1359.6657 1382.1722 1448.0688 Red. masses -- 1.9046 1.9545 6.5208 Frc consts -- 2.0746 2.2000 8.0562 IR Inten -- 7.2050 14.5170 16.7658 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 -- 1572.7817 1651.1458 1658.8430 Red. masses -- 8.3371 9.6260 9.8551 Frc consts -- 12.1508 15.4621 15.9779 IR Inten -- 140.3500 98.3873 18.0765 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 -0.14 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 0.05 0.19 -0.06 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 -- 1734.2900 2707.7636 2709.9473 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0373 4.7356 4.7332 IR Inten -- 48.6684 34.8053 63.6328 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 -- 2743.8961 2746.8358 2756.4941 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5812 50.2035 71.9364 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 -0.08 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 -- 2761.2337 2765.5651 2776.0245 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.1585 209.3028 112.0598 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 -0.19 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 -0.22 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 -- 897.329792612.245173048.78168 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 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 0.03316 0.02841 Rotational constants (GHZ): 2.01124 0.69088 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.9 (Joules/Mol) 82.76789 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.08 138.11 155.05 227.80 314.10 (Kelvin) 344.25 419.80 437.39 500.73 603.76 628.09 644.93 704.12 803.14 1017.91 1025.36 1075.50 1170.86 1183.21 1230.81 1285.41 1291.80 1360.31 1374.93 1384.94 1418.19 1497.13 1522.22 1591.81 1678.93 1695.69 1718.54 1829.32 1873.16 1902.90 1956.25 1988.63 2083.45 2262.88 2375.63 2386.70 2495.25 3895.86 3899.00 3947.85 3952.08 3965.98 3972.79 3979.03 3994.08 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.868 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 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 0.857358D-44 -44.066838 -101.467643 Total V=0 0.400291D+17 16.602375 38.228382 Vib (Bot) 0.104654D-57 -57.980244 -133.504446 Vib (Bot) 1 0.312263D+01 0.494520 1.138674 Vib (Bot) 2 0.213966D+01 0.330344 0.760646 Vib (Bot) 3 0.190148D+01 0.279091 0.642631 Vib (Bot) 4 0.127749D+01 0.106359 0.244900 Vib (Bot) 5 0.906718D+00 -0.042528 -0.097923 Vib (Bot) 6 0.819789D+00 -0.086298 -0.198709 Vib (Bot) 7 0.654769D+00 -0.183912 -0.423472 Vib (Bot) 8 0.624170D+00 -0.204697 -0.471333 Vib (Bot) 9 0.530810D+00 -0.275061 -0.633352 Vib (Bot) 10 0.418554D+00 -0.378249 -0.870950 Vib (Bot) 11 0.397087D+00 -0.401114 -0.923600 Vib (Bot) 12 0.383112D+00 -0.416675 -0.959429 Vib (Bot) 13 0.338986D+00 -0.469818 -1.081796 Vib (Bot) 14 0.278914D+00 -0.554529 -1.276850 Vib (V=0) 0.488617D+03 2.688969 6.191579 Vib (V=0) 1 0.366240D+01 0.563766 1.298119 Vib (V=0) 2 0.269730D+01 0.430929 0.992252 Vib (V=0) 3 0.246612D+01 0.392014 0.902645 Vib (V=0) 4 0.187186D+01 0.272273 0.626931 Vib (V=0) 5 0.153544D+01 0.186233 0.428818 Vib (V=0) 6 0.146024D+01 0.164423 0.378598 Vib (V=0) 7 0.132385D+01 0.121838 0.280541 Vib (V=0) 8 0.129974D+01 0.113857 0.262166 Vib (V=0) 9 0.122922D+01 0.089629 0.206378 Vib (V=0) 10 0.115206D+01 0.061477 0.141555 Vib (V=0) 11 0.113850D+01 0.056332 0.129709 Vib (V=0) 12 0.112990D+01 0.053040 0.122129 Vib (V=0) 13 0.110408D+01 0.043000 0.099012 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 0.956957D+06 5.980893 13.771514 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002558 0.000002755 -0.000001395 2 6 0.000003923 0.000001639 0.000003565 3 6 -0.000018625 0.000005379 -0.000005072 4 6 -0.000005223 -0.000007309 -0.000000483 5 6 0.000001877 0.000000898 0.000001416 6 6 -0.000000914 -0.000002909 -0.000000395 7 1 -0.000002707 -0.000006124 0.000006070 8 1 -0.000000004 -0.000000041 -0.000000124 9 1 0.000000041 -0.000000338 -0.000000068 10 6 0.000008030 -0.000006899 0.000002363 11 6 0.000006560 0.000001880 -0.000000810 12 1 0.000000021 -0.000000039 -0.000000027 13 1 0.000000144 -0.000000005 0.000000063 14 1 -0.000000277 0.000000310 0.000001708 15 8 -0.000002368 0.000007229 -0.000001864 16 16 0.000008364 0.000002305 -0.000014434 17 8 0.000005432 -0.000001632 0.000002308 18 1 -0.000001393 0.000001524 0.000001173 19 1 -0.000000324 0.000001376 0.000006006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018625 RMS 0.000004628 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 0.000047249 RMS 0.000010256 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 --- -0.04650 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02691 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06193 0.07603 0.07986 0.08865 Eigenvalues --- 0.09863 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13815 0.14800 0.14982 0.16397 Eigenvalues --- 0.19371 0.22338 0.25544 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27738 0.28039 Eigenvalues --- 0.30890 0.40264 0.41083 0.43446 0.45177 Eigenvalues --- 0.49212 0.62211 0.64064 0.67300 0.70978 Eigenvalues --- 0.92333 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69510 0.31194 -0.28441 0.25505 -0.24067 R18 R19 A29 R7 R9 1 -0.16530 0.16016 -0.14712 0.12448 0.11178 Angle between quadratic step and forces= 78.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011570 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00001 0.00000 -0.00002 -0.00002 2.75785 R7 2.59238 0.00001 0.00000 0.00002 0.00002 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58990 0.00002 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92632 0.00001 0.00000 -0.00030 -0.00030 3.92602 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 4.17110 0.00000 0.00000 0.00002 0.00002 4.17112 R19 2.74750 0.00000 0.00000 0.00003 0.00003 2.74753 R20 2.69827 0.00001 0.00000 0.00001 0.00001 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 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 -0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11016 0.00003 0.00000 -0.00001 -0.00001 2.11016 A12 2.10299 -0.00002 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 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 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A20 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A21 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A22 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A23 1.67300 0.00005 0.00000 0.00005 0.00005 1.67305 A24 2.13123 -0.00001 0.00000 -0.00001 -0.00001 2.13122 A25 1.97822 0.00001 0.00000 0.00001 0.00001 1.97823 A26 1.72908 -0.00003 0.00000 -0.00005 -0.00005 1.72903 A27 2.12822 0.00003 0.00000 0.00001 0.00001 2.12823 A28 1.87631 0.00002 0.00000 -0.00007 -0.00007 1.87624 A29 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14133 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -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 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D10 -3.02981 -0.00001 0.00000 -0.00002 -0.00002 -3.02983 D11 -3.13211 0.00000 0.00000 0.00000 0.00000 -3.13211 D12 0.13132 -0.00001 0.00000 -0.00003 -0.00003 0.13130 D13 -0.01406 0.00000 0.00000 -0.00001 -0.00001 -0.01407 D14 -3.02248 0.00000 0.00000 -0.00001 -0.00001 -3.02249 D15 3.00425 0.00001 0.00000 0.00002 0.00002 3.00427 D16 -0.00417 0.00001 0.00000 0.00002 0.00002 -0.00415 D17 -0.03354 0.00000 0.00000 -0.00005 -0.00005 -0.03359 D18 -2.77227 0.00001 0.00000 0.00002 0.00002 -2.77225 D19 -3.04822 -0.00001 0.00000 -0.00008 -0.00008 -3.04830 D20 0.49623 0.00000 0.00000 -0.00001 -0.00001 0.49622 D21 0.02952 -0.00001 0.00000 0.00001 0.00001 0.02953 D22 -3.12323 0.00000 0.00000 0.00001 0.00001 -3.12322 D23 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 D24 -0.11424 0.00000 0.00000 0.00001 0.00001 -0.11423 D25 -0.39417 0.00000 0.00000 -0.00011 -0.00011 -0.39428 D26 1.07879 0.00003 0.00000 0.00010 0.00010 1.07889 D27 2.90374 0.00002 0.00000 0.00006 0.00006 2.90380 D28 2.88370 0.00000 0.00000 -0.00011 -0.00011 2.88359 D29 -1.92653 0.00002 0.00000 0.00010 0.00010 -1.92643 D30 -0.10157 0.00001 0.00000 0.00006 0.00006 -0.10151 D31 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D32 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13281 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98829 -0.00001 0.00000 -0.00017 -0.00017 -0.98845 D36 3.13276 -0.00001 0.00000 -0.00015 -0.00015 3.13261 D37 -1.82066 0.00000 0.00000 0.00024 0.00024 -1.82042 D38 -1.33205 0.00000 0.00000 0.00020 0.00020 -1.33185 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-5.438793D-09 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) 2.0777 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2073 -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) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1577 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6888 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8334 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9938 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6111 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0106 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8556 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1105 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3436 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.069 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.9379 -DE/DX = 0.0 ! ! A28 A(14,15,16) 107.5045 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9851 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7705 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5761 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5952 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4567 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5242 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1751 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1308 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2389 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9216 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8396 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6499 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4321 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6914 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9479 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0937 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5455 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5844 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8101 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3721 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2237 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3818 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8198 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1701 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9457 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4966 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3877 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6246 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) 179.4939 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -104.3161 -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 Wed Mar 07 14:58:40 2018.