Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8356. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO TS Opt.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 2.51289 -1.17571 -0.23726 C 1.42934 -1.40376 0.54078 C 0.49396 -0.3345 0.88527 C 0.76676 0.99995 0.35226 C 1.93826 1.17085 -0.50333 C 2.77656 0.14427 -0.77508 H -1.23923 0.13642 2.08791 H 3.21407 -1.97231 -0.48636 H 1.21624 -2.39476 0.94048 C -0.66518 -0.61668 1.56158 C -0.11981 2.02484 0.52681 H 2.1131 2.16851 -0.90702 H 3.65729 0.27137 -1.40081 H -0.04481 2.95423 -0.02441 O -1.83441 -1.38556 -1.15294 S -2.06968 -0.27569 -0.29143 O -1.76759 1.13186 -0.45199 H -0.88372 2.04289 1.2962 H -0.89871 -1.62127 1.89002 Add virtual bond connecting atoms O17 and C11 Dist= 4.00D+00. Add virtual bond connecting atoms O17 and H18 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3533 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4495 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4618 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4626 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3714 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4607 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3663 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0834 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0824 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.1144 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4246 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4485 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1604 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8247 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5506 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6241 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6377 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3823 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9799 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5251 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.435 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.675 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0201 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.1175 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4951 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7231 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9052 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3692 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2468 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8457 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9062 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.986 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.5321 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.5457 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2546 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.4547 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0722 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 100.414 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3016 calculate D2E/DX2 analytically ! ! A27 A(15,16,17) 130.9636 calculate D2E/DX2 analytically ! ! A28 A(11,17,16) 121.4394 calculate D2E/DX2 analytically ! ! A29 A(16,17,18) 113.9154 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8153 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2952 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4765 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.413 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0538 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.5455 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7732 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1739 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.257 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.4381 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8488 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.6678 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9883 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0636 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1029 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9724 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.5905 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.4378 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -25.5165 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3308 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.7738 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.7978 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.894 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6777 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.9874 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -59.6415 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 20.4847 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.9174 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 113.2633 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -166.6105 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.266 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1514 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.331 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2516 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,16) 40.1033 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,16) 164.9438 calculate D2E/DX2 analytically ! ! D37 D(15,16,17,11) -102.3994 calculate D2E/DX2 analytically ! ! D38 D(15,16,17,18) -134.5863 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 2.512885 -1.175711 -0.237262 2 6 0 1.429335 -1.403762 0.540782 3 6 0 0.493958 -0.334500 0.885268 4 6 0 0.766755 0.999948 0.352262 5 6 0 1.938263 1.170846 -0.503327 6 6 0 2.776563 0.144270 -0.775078 7 1 0 -1.239231 0.136415 2.087912 8 1 0 3.214067 -1.972308 -0.486356 9 1 0 1.216241 -2.394755 0.940476 10 6 0 -0.665181 -0.616676 1.561578 11 6 0 -0.119809 2.024838 0.526807 12 1 0 2.113102 2.168513 -0.907017 13 1 0 3.657292 0.271372 -1.400811 14 1 0 -0.044812 2.954234 -0.024408 15 8 0 -1.834409 -1.385556 -1.152936 16 16 0 -2.069677 -0.275689 -0.291425 17 8 0 -1.767593 1.131860 -0.451990 18 1 0 -0.883722 2.042888 1.296198 19 1 0 -0.898709 -1.621272 1.890024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353307 0.000000 3 C 2.458409 1.461821 0.000000 4 C 2.851316 2.500475 1.462623 0.000000 5 C 2.430496 2.824496 2.506049 1.460709 0.000000 6 C 1.449525 2.437809 2.862910 2.458131 1.352943 7 H 4.605050 3.447753 2.161494 2.789651 4.228597 8 H 1.090078 2.136241 3.458722 3.940422 3.392253 9 H 2.134109 1.089602 2.183894 3.474484 3.914000 10 C 3.694381 2.459375 1.371358 2.475148 3.773193 11 C 4.214071 3.762358 2.464078 1.366331 2.454819 12 H 3.433982 3.914691 3.478360 2.182654 1.090355 13 H 2.181184 3.397006 3.949673 3.458221 2.137660 14 H 4.862465 4.635157 3.454498 2.149362 2.709691 15 O 4.447635 3.677096 3.268071 3.836966 4.603285 16 S 4.670423 3.769377 2.821399 3.175993 4.266257 17 O 4.867595 4.199443 3.008834 2.662169 3.706417 18 H 4.924207 4.219038 2.778280 2.168597 3.458663 19 H 4.045101 2.699547 2.145889 3.465440 4.644616 6 7 8 9 10 6 C 0.000000 7 H 4.931873 0.000000 8 H 2.180521 5.559265 0.000000 9 H 3.438659 3.708473 2.491108 0.000000 10 C 4.229019 1.083378 4.591333 2.662157 0.000000 11 C 3.690584 2.693751 5.302679 4.635618 2.888906 12 H 2.134279 4.933271 4.305285 5.004099 4.644362 13 H 1.087833 6.013762 2.463083 4.306807 5.314899 14 H 4.052106 3.718687 5.924905 5.579690 3.956211 15 O 4.872803 3.629563 5.125984 3.835013 3.053990 16 S 4.888387 2.553569 5.552879 4.099424 2.350000 17 O 4.661445 2.778701 5.869751 4.824857 2.885680 18 H 4.614393 2.094716 6.007593 4.922302 2.681691 19 H 4.871091 1.801271 4.762912 2.443958 1.082416 11 12 13 14 15 11 C 0.000000 12 H 2.657515 0.000000 13 H 4.588774 2.495496 0.000000 14 H 1.083162 2.460274 4.774705 0.000000 15 O 4.170393 5.317398 5.741571 4.828044 0.000000 16 S 3.124726 4.883515 5.859026 3.821489 1.424555 17 O 2.114390 4.042461 5.574054 2.543983 2.614034 18 H 1.084367 3.721679 5.570721 1.810614 4.319293 19 H 3.969781 5.590788 5.930332 5.032837 3.192288 16 17 18 19 16 S 0.000000 17 O 1.448527 0.000000 18 H 3.050055 2.160408 0.000000 19 H 2.817886 3.717489 3.711997 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 2.512885 -1.175711 -0.237262 2 6 0 1.429335 -1.403762 0.540782 3 6 0 0.493958 -0.334500 0.885268 4 6 0 0.766755 0.999948 0.352262 5 6 0 1.938263 1.170846 -0.503327 6 6 0 2.776563 0.144270 -0.775078 7 1 0 -1.239231 0.136415 2.087912 8 1 0 3.214067 -1.972308 -0.486356 9 1 0 1.216241 -2.394755 0.940476 10 6 0 -0.665181 -0.616676 1.561578 11 6 0 -0.119809 2.024838 0.526807 12 1 0 2.113102 2.168513 -0.907017 13 1 0 3.657292 0.271372 -1.400811 14 1 0 -0.044812 2.954234 -0.024408 15 8 0 -1.834409 -1.385556 -1.152936 16 16 0 -2.069677 -0.275689 -0.291425 17 8 0 -1.767593 1.131860 -0.451990 18 1 0 -0.883722 2.042888 1.296198 19 1 0 -0.898709 -1.621272 1.890024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6508797 0.8079574 0.6874294 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 340.8082959448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543665786438E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=4.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.54D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=1.97D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.10D-07 Max=6.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.38D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.59D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=4.60D-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 -- -1.16831 -1.09732 -1.08366 -1.01576 -0.98967 Alpha occ. eigenvalues -- -0.90280 -0.84545 -0.77241 -0.74573 -0.71361 Alpha occ. eigenvalues -- -0.63266 -0.61039 -0.59124 -0.56372 -0.54230 Alpha occ. eigenvalues -- -0.53488 -0.52694 -0.51781 -0.50999 -0.49574 Alpha occ. eigenvalues -- -0.47898 -0.45359 -0.43981 -0.43299 -0.42514 Alpha occ. eigenvalues -- -0.39983 -0.37897 -0.34211 -0.31120 Alpha virt. eigenvalues -- -0.03465 -0.00861 0.02224 0.03252 0.04469 Alpha virt. eigenvalues -- 0.09347 0.10465 0.14099 0.14331 0.15849 Alpha virt. eigenvalues -- 0.16939 0.18257 0.18834 0.19430 0.20732 Alpha virt. eigenvalues -- 0.20883 0.21362 0.21499 0.21537 0.22363 Alpha virt. eigenvalues -- 0.22514 0.22689 0.23343 0.28586 0.29531 Alpha virt. eigenvalues -- 0.30116 0.30660 0.33721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.060928 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240929 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.813131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134645 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.082336 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206953 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 0.827265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857365 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838607 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.523690 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.112057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856229 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 0.846681 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852326 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.617632 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812573 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.641353 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848294 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 0.827007 Mulliken charges: 1 1 C -0.060928 2 C -0.240929 3 C 0.186869 4 C -0.134645 5 C -0.082336 6 C -0.206953 7 H 0.172735 8 H 0.142635 9 H 0.161393 10 C -0.523690 11 C -0.112057 12 H 0.143771 13 H 0.153319 14 H 0.147674 15 O -0.617632 16 S 1.187427 17 O -0.641353 18 H 0.151706 19 H 0.172993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081707 2 C -0.079536 3 C 0.186869 4 C -0.134645 5 C 0.061435 6 C -0.053634 10 C -0.177961 11 C 0.187323 15 O -0.617632 16 S 1.187427 17 O -0.641353 APT charges: 1 1 C -0.060928 2 C -0.240929 3 C 0.186869 4 C -0.134645 5 C -0.082336 6 C -0.206953 7 H 0.172735 8 H 0.142635 9 H 0.161393 10 C -0.523690 11 C -0.112057 12 H 0.143771 13 H 0.153319 14 H 0.147674 15 O -0.617632 16 S 1.187427 17 O -0.641353 18 H 0.151706 19 H 0.172993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081707 2 C -0.079536 3 C 0.186869 4 C -0.134645 5 C 0.061435 6 C -0.053634 10 C -0.177961 11 C 0.187323 15 O -0.617632 16 S 1.187427 17 O -0.641353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3894 Y= 1.3504 Z= 2.4190 Tot= 2.7976 N-N= 3.408082959448D+02 E-N=-6.101934945730D+02 KE=-3.438793075150D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.504 -5.625 124.057 -19.970 1.636 50.555 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 0.000005816 -0.000030218 0.000009240 2 6 0.000003271 0.000007269 0.000002411 3 6 0.000008783 0.000021225 -0.000036617 4 6 0.000024023 0.000001341 0.000009163 5 6 -0.000002460 -0.000014805 0.000007798 6 6 0.000003304 0.000026149 -0.000014080 7 1 0.000004874 -0.000011795 -0.000005439 8 1 -0.000000282 0.000004973 -0.000002349 9 1 0.000003914 -0.000004117 0.000006585 10 6 0.000237585 -0.000065254 0.000398804 11 6 0.001265869 0.000601473 0.000733506 12 1 0.000007029 0.000010863 -0.000004092 13 1 0.000000635 -0.000002734 -0.000000478 14 1 -0.000022596 0.000018070 0.000012622 15 8 -0.000001048 0.000043666 0.000019174 16 16 -0.000278320 0.000008221 -0.000363100 17 8 -0.001256137 -0.000645557 -0.000758163 18 1 -0.000003461 0.000013723 -0.000006716 19 1 -0.000000801 0.000017509 -0.000008270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265869 RMS 0.000310912 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 0.001683950 RMS 0.000297267 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 --- -0.03201 0.00522 0.00666 0.00845 0.01065 Eigenvalues --- 0.01428 0.01761 0.01952 0.02267 0.02310 Eigenvalues --- 0.02632 0.02719 0.02847 0.03051 0.03232 Eigenvalues --- 0.03412 0.06283 0.07244 0.08120 0.08625 Eigenvalues --- 0.09588 0.10332 0.10838 0.10938 0.11148 Eigenvalues --- 0.11293 0.13747 0.14773 0.14940 0.16470 Eigenvalues --- 0.19144 0.23823 0.26037 0.26244 0.26431 Eigenvalues --- 0.26910 0.27279 0.27446 0.28030 0.28200 Eigenvalues --- 0.31115 0.40189 0.41636 0.44170 0.46313 Eigenvalues --- 0.49338 0.60018 0.64379 0.68101 0.70943 Eigenvalues --- 0.86831 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.71117 -0.31265 0.30178 0.25770 -0.24259 R20 R19 A27 R7 D18 1 -0.17699 0.13646 -0.13122 0.11343 0.11036 RFO step: Lambda0=8.370806148D-05 Lambda=-2.22170278D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00726076 RMS(Int)= 0.00005273 Iteration 2 RMS(Cart)= 0.00006117 RMS(Int)= 0.00002059 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55738 -0.00002 0.00000 0.00139 0.00139 2.55877 R2 2.73920 -0.00002 0.00000 -0.00174 -0.00174 2.73747 R3 2.05995 0.00000 0.00000 0.00007 0.00007 2.06002 R4 2.76244 0.00003 0.00000 -0.00240 -0.00240 2.76004 R5 2.05905 0.00001 0.00000 -0.00001 -0.00001 2.05904 R6 2.76396 0.00016 0.00000 -0.00456 -0.00456 2.75940 R7 2.59149 0.00000 0.00000 0.00569 0.00569 2.59718 R8 2.76034 0.00003 0.00000 -0.00208 -0.00208 2.75826 R9 2.58199 0.00018 0.00000 0.00420 0.00420 2.58619 R10 2.55669 -0.00002 0.00000 0.00125 0.00125 2.55794 R11 2.06047 0.00001 0.00000 0.00003 0.00003 2.06050 R12 2.05571 0.00000 0.00000 -0.00004 -0.00004 2.05567 R13 2.04729 -0.00001 0.00000 0.00067 0.00067 2.04796 R14 2.04547 -0.00002 0.00000 0.00055 0.00055 2.04602 R15 2.04688 0.00001 0.00000 0.00025 0.00025 2.04713 R16 3.99562 0.00168 0.00000 -0.02480 -0.02480 3.97082 R17 2.04916 -0.00004 0.00000 0.00034 0.00035 2.04950 R18 2.69202 -0.00005 0.00000 0.00261 0.00261 2.69462 R19 2.73732 -0.00003 0.00000 0.00652 0.00652 2.74384 R20 4.08258 0.00029 0.00000 -0.00187 -0.00188 4.08070 A1 2.10879 -0.00001 0.00000 -0.00017 -0.00017 2.10862 A2 2.12146 0.00001 0.00000 -0.00052 -0.00052 2.12094 A3 2.05293 0.00000 0.00000 0.00069 0.00069 2.05362 A4 2.12298 0.00006 0.00000 -0.00068 -0.00068 2.12230 A5 2.11852 -0.00003 0.00000 -0.00038 -0.00038 2.11814 A6 2.04168 -0.00003 0.00000 0.00106 0.00106 2.04274 A7 2.05120 -0.00004 0.00000 0.00087 0.00087 2.05207 A8 2.10199 -0.00017 0.00000 0.00028 0.00027 2.10226 A9 2.12363 0.00022 0.00000 -0.00164 -0.00164 2.12199 A10 2.05984 -0.00007 0.00000 0.00109 0.00109 2.06093 A11 2.11390 0.00045 0.00000 -0.00158 -0.00158 2.11232 A12 2.10304 -0.00036 0.00000 0.00014 0.00013 2.10317 A13 2.12447 0.00007 0.00000 -0.00073 -0.00073 2.12374 A14 2.04038 -0.00003 0.00000 0.00107 0.00107 2.04145 A15 2.11829 -0.00004 0.00000 -0.00035 -0.00035 2.11794 A16 2.09870 0.00000 0.00000 -0.00046 -0.00046 2.09824 A17 2.05680 0.00000 0.00000 0.00081 0.00081 2.05761 A18 2.12767 0.00000 0.00000 -0.00035 -0.00035 2.12732 A19 2.14651 0.00000 0.00000 -0.00333 -0.00343 2.14308 A20 2.12114 0.00000 0.00000 -0.00334 -0.00345 2.11769 A21 1.96429 0.00000 0.00000 -0.00127 -0.00138 1.96292 A22 2.13375 -0.00007 0.00000 -0.00092 -0.00093 2.13281 A23 1.70090 0.00134 0.00000 0.00364 0.00365 1.70455 A24 2.16547 -0.00008 0.00000 -0.00133 -0.00135 2.16412 A25 1.75256 -0.00081 0.00000 -0.00490 -0.00489 1.74766 A26 1.97749 0.00014 0.00000 0.00117 0.00115 1.97864 A27 2.28575 -0.00004 0.00000 -0.00903 -0.00903 2.27671 A28 2.11952 0.00073 0.00000 -0.00121 -0.00123 2.11829 A29 1.98820 0.00055 0.00000 -0.00130 -0.00128 1.98692 D1 -0.01423 0.00005 0.00000 -0.00054 -0.00054 -0.01477 D2 3.12929 0.00010 0.00000 -0.00092 -0.00092 3.12837 D3 3.13246 -0.00001 0.00000 -0.00022 -0.00022 3.13223 D4 -0.00721 0.00004 0.00000 -0.00061 -0.00061 -0.00781 D5 0.00094 -0.00004 0.00000 0.00067 0.00067 0.00160 D6 -3.13366 -0.00005 0.00000 0.00107 0.00107 -3.13259 D7 3.13763 0.00002 0.00000 0.00036 0.00036 3.13799 D8 0.00304 0.00001 0.00000 0.00076 0.00076 0.00380 D9 0.00449 0.00003 0.00000 -0.00155 -0.00155 0.00294 D10 3.02707 0.00020 0.00000 -0.00623 -0.00623 3.02083 D11 -3.13895 -0.00002 0.00000 -0.00118 -0.00118 -3.14014 D12 -0.11637 0.00016 0.00000 -0.00586 -0.00586 -0.12224 D13 0.01725 -0.00011 0.00000 0.00344 0.00344 0.02069 D14 3.03798 -0.00001 0.00000 0.00020 0.00020 3.03818 D15 -3.00376 -0.00026 0.00000 0.00804 0.00804 -2.99572 D16 0.01697 -0.00016 0.00000 0.00480 0.00479 0.02177 D17 2.82029 -0.00008 0.00000 -0.02279 -0.02277 2.79751 D18 0.04255 -0.00009 0.00000 0.00471 0.00469 0.04724 D19 -0.44535 0.00008 0.00000 -0.02748 -0.02747 -0.47281 D20 3.06010 0.00008 0.00000 0.00001 0.00000 3.06010 D21 -0.03096 0.00013 0.00000 -0.00345 -0.00345 -0.03441 D22 3.12061 0.00008 0.00000 -0.00263 -0.00264 3.11798 D23 -3.05248 -0.00003 0.00000 -0.00010 -0.00010 -3.05257 D24 0.09909 -0.00008 0.00000 0.00071 0.00071 0.09981 D25 -2.91448 -0.00040 0.00000 0.00936 0.00936 -2.90512 D26 -1.04094 -0.00047 0.00000 0.00559 0.00559 -1.03535 D27 0.35753 -0.00030 0.00000 0.02009 0.02009 0.37762 D28 0.10328 -0.00027 0.00000 0.00610 0.00610 0.10938 D29 1.97682 -0.00034 0.00000 0.00233 0.00233 1.97915 D30 -2.90790 -0.00017 0.00000 0.01683 0.01683 -2.89107 D31 0.02210 -0.00005 0.00000 0.00137 0.00137 0.02346 D32 -3.12678 -0.00004 0.00000 0.00095 0.00095 -3.12583 D33 -3.12992 0.00000 0.00000 0.00053 0.00053 -3.12939 D34 0.00439 0.00001 0.00000 0.00012 0.00012 0.00451 D35 0.69993 -0.00006 0.00000 -0.00257 -0.00255 0.69738 D36 2.87881 0.00005 0.00000 -0.00380 -0.00380 2.87501 D37 -1.78721 0.00000 0.00000 0.00573 0.00572 -1.78149 D38 -2.34897 0.00000 0.00000 0.00426 0.00427 -2.34470 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.024757 0.001800 NO RMS Displacement 0.007269 0.001200 NO Predicted change in Energy= 3.084657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513809 -1.175231 -0.235901 2 6 0 1.428303 -1.403163 0.540733 3 6 0 0.493087 -0.334311 0.881520 4 6 0 0.766633 0.998057 0.350312 5 6 0 1.936957 1.169867 -0.504834 6 6 0 2.777115 0.143432 -0.774654 7 1 0 -1.236644 0.134906 2.091662 8 1 0 3.215693 -1.972073 -0.482382 9 1 0 1.215095 -2.394075 0.940555 10 6 0 -0.673564 -0.616740 1.550880 11 6 0 -0.123408 2.023070 0.523835 12 1 0 2.111269 2.167097 -0.909872 13 1 0 3.658179 0.271146 -1.399758 14 1 0 -0.052694 2.949522 -0.033130 15 8 0 -1.821308 -1.379814 -1.148005 16 16 0 -2.065153 -0.275818 -0.279086 17 8 0 -1.764877 1.135394 -0.442049 18 1 0 -0.877298 2.046150 1.303173 19 1 0 -0.905877 -1.622461 1.877697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354045 0.000000 3 C 2.457457 1.460551 0.000000 4 C 2.849465 2.497983 1.460209 0.000000 5 C 2.429932 2.823547 2.503854 1.459606 0.000000 6 C 1.448605 2.437518 2.861456 2.457228 1.353602 7 H 4.604336 3.445719 2.162540 2.791137 4.229028 8 H 1.090115 2.136630 3.457612 3.938648 3.392264 9 H 2.134546 1.089598 2.183440 3.472184 3.913045 10 C 3.696464 2.461037 1.374367 2.474490 3.772631 11 C 4.214409 3.761271 2.462772 1.368552 2.455854 12 H 3.433283 3.913752 3.476297 2.182376 1.090371 13 H 2.180860 3.397228 3.948241 3.457193 2.138035 14 H 4.862267 4.633415 3.452248 2.150940 2.710791 15 O 4.434753 3.662288 3.250919 3.820558 4.586840 16 S 4.666659 3.761282 2.809808 3.168266 4.261203 17 O 4.867098 4.196013 3.001711 2.656171 3.702527 18 H 4.923987 4.218396 2.778910 2.170012 3.457859 19 H 4.044943 2.698881 2.146812 3.463713 4.642764 6 7 8 9 10 6 C 0.000000 7 H 4.932150 0.000000 8 H 2.180168 5.557731 0.000000 9 H 3.438138 3.705647 2.491030 0.000000 10 C 4.230030 1.083732 4.593191 2.664292 0.000000 11 C 3.692174 2.694909 5.303134 4.634265 2.885496 12 H 2.134680 4.934321 4.305256 5.003149 4.643312 13 H 1.087814 6.013972 2.463615 4.306870 5.315882 14 H 4.053618 3.720019 5.925055 5.577579 3.951302 15 O 4.858515 3.623761 5.115194 3.822375 3.030441 16 S 4.885583 2.544713 5.550310 4.090790 2.324117 17 O 4.660935 2.774832 5.870610 4.821720 2.869268 18 H 4.614373 2.098499 6.007237 4.921910 2.682135 19 H 4.870090 1.800980 4.762305 2.443797 1.082707 11 12 13 14 15 11 C 0.000000 12 H 2.658955 0.000000 13 H 4.590190 2.495506 0.000000 14 H 1.083294 2.462437 4.776185 0.000000 15 O 4.154218 5.301174 5.728335 4.807712 0.000000 16 S 3.114472 4.879367 5.857610 3.809633 1.425934 17 O 2.101266 4.038289 5.574376 2.527814 2.613012 18 H 1.084551 3.720716 5.570191 1.811563 4.317020 19 H 3.966749 5.588780 5.929423 5.028142 3.170452 16 17 18 19 16 S 0.000000 17 O 1.451978 0.000000 18 H 3.050586 2.159415 0.000000 19 H 2.794473 3.704709 3.713435 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 2.515703 -1.170425 -0.230878 2 6 0 1.427786 -1.401814 0.541348 3 6 0 0.489249 -0.335370 0.880545 4 6 0 0.762165 0.998451 0.352672 5 6 0 1.935297 1.174020 -0.497851 6 6 0 2.778434 0.149685 -0.766358 7 1 0 -1.245838 0.128383 2.085114 8 1 0 3.220035 -1.965476 -0.476158 9 1 0 1.215029 -2.393835 0.938653 10 6 0 -0.679311 -0.621225 1.545103 11 6 0 -0.130496 2.021436 0.524696 12 1 0 2.109165 2.172292 -0.900505 13 1 0 3.661545 0.280196 -1.387984 14 1 0 -0.059528 2.948996 -0.030389 15 8 0 -1.815619 -1.381794 -1.159322 16 16 0 -2.064805 -0.279793 -0.289386 17 8 0 -1.766670 1.132279 -0.448781 18 1 0 -0.887296 2.041694 1.301288 19 1 0 -0.910875 -1.627965 1.869309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579883 0.8111342 0.6891253 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0935907496 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\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000932 0.001359 -0.000981 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540855147011E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029669 0.000031347 -0.000027082 2 6 -0.000038293 0.000021972 0.000034295 3 6 0.000167085 0.000047317 -0.000095118 4 6 0.000082708 -0.000120799 -0.000018088 5 6 -0.000033295 0.000019032 0.000031280 6 6 0.000010926 -0.000047005 0.000006888 7 1 0.000011546 0.000008488 0.000032372 8 1 -0.000000601 -0.000000295 -0.000001027 9 1 -0.000000681 -0.000000801 -0.000001372 10 6 -0.000170733 -0.000015988 -0.000007558 11 6 -0.000165045 0.000022937 -0.000052712 12 1 0.000000006 0.000000021 -0.000000497 13 1 -0.000000333 -0.000000163 -0.000000998 14 1 0.000002327 0.000005628 -0.000000888 15 8 0.000005088 -0.000024425 -0.000019604 16 16 -0.000019585 -0.000094956 0.000041880 17 8 0.000103205 0.000157453 0.000037241 18 1 0.000009066 0.000004434 0.000018827 19 1 0.000006940 -0.000014199 0.000022160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170733 RMS 0.000056662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156574 RMS 0.000030395 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03563 0.00532 0.00666 0.00845 0.01066 Eigenvalues --- 0.01435 0.01764 0.01953 0.02269 0.02312 Eigenvalues --- 0.02653 0.02723 0.02843 0.03051 0.03233 Eigenvalues --- 0.03412 0.06282 0.07246 0.08119 0.08625 Eigenvalues --- 0.09588 0.10331 0.10838 0.10938 0.11148 Eigenvalues --- 0.11293 0.13747 0.14773 0.14939 0.16469 Eigenvalues --- 0.19143 0.23819 0.26031 0.26244 0.26429 Eigenvalues --- 0.26906 0.27278 0.27446 0.28030 0.28199 Eigenvalues --- 0.31064 0.40189 0.41636 0.44163 0.46296 Eigenvalues --- 0.49338 0.60019 0.64379 0.68097 0.70942 Eigenvalues --- 0.86811 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70815 -0.31175 0.29959 0.25777 -0.24357 R20 R19 A27 R7 D18 1 -0.17371 0.14163 -0.13261 0.11917 0.11274 RFO step: Lambda0=8.655474305D-07 Lambda=-2.16140800D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066022 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55877 0.00003 0.00000 -0.00004 -0.00004 2.55873 R2 2.73747 -0.00003 0.00000 0.00007 0.00007 2.73754 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76004 -0.00003 0.00000 0.00008 0.00008 2.76012 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75940 -0.00006 0.00000 0.00025 0.00025 2.75965 R7 2.59718 0.00016 0.00000 -0.00019 -0.00019 2.59699 R8 2.75826 -0.00003 0.00000 0.00010 0.00010 2.75836 R9 2.58619 0.00010 0.00000 -0.00022 -0.00022 2.58597 R10 2.55794 0.00003 0.00000 -0.00005 -0.00005 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04796 0.00002 0.00000 -0.00002 -0.00002 2.04794 R14 2.04602 0.00002 0.00000 -0.00001 -0.00001 2.04601 R15 2.04713 0.00001 0.00000 -0.00003 -0.00003 2.04710 R16 3.97082 -0.00010 0.00000 0.00354 0.00354 3.97436 R17 2.04950 0.00001 0.00000 -0.00003 -0.00003 2.04948 R18 2.69462 0.00003 0.00000 -0.00013 -0.00013 2.69449 R19 2.74384 0.00012 0.00000 -0.00032 -0.00032 2.74352 R20 4.08070 -0.00001 0.00000 0.00087 0.00087 4.08157 A1 2.10862 -0.00001 0.00000 0.00000 0.00000 2.10862 A2 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A3 2.05362 0.00000 0.00000 -0.00003 -0.00003 2.05359 A4 2.12230 0.00000 0.00000 0.00003 0.00003 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04274 0.00000 0.00000 -0.00003 -0.00003 2.04271 A7 2.05207 0.00001 0.00000 -0.00002 -0.00002 2.05205 A8 2.10226 0.00001 0.00000 -0.00002 -0.00002 2.10224 A9 2.12199 -0.00002 0.00000 0.00010 0.00010 2.12209 A10 2.06093 0.00001 0.00000 -0.00007 -0.00007 2.06086 A11 2.11232 -0.00004 0.00000 0.00013 0.00013 2.11245 A12 2.10317 0.00002 0.00000 0.00001 0.00001 2.10318 A13 2.12374 -0.00001 0.00000 0.00003 0.00003 2.12377 A14 2.04145 0.00000 0.00000 -0.00005 -0.00005 2.04140 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09824 -0.00001 0.00000 0.00004 0.00004 2.09827 A17 2.05761 0.00000 0.00000 -0.00004 -0.00004 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14308 -0.00001 0.00000 0.00012 0.00012 2.14320 A20 2.11769 0.00000 0.00000 0.00019 0.00019 2.11788 A21 1.96292 0.00000 0.00000 0.00010 0.00010 1.96302 A22 2.13281 0.00001 0.00000 0.00012 0.00012 2.13293 A23 1.70455 -0.00005 0.00000 -0.00028 -0.00028 1.70427 A24 2.16412 -0.00001 0.00000 0.00003 0.00003 2.16416 A25 1.74766 0.00003 0.00000 0.00058 0.00058 1.74824 A26 1.97864 0.00000 0.00000 -0.00004 -0.00004 1.97859 A27 2.27671 0.00000 0.00000 0.00048 0.00048 2.27719 A28 2.11829 -0.00002 0.00000 -0.00012 -0.00012 2.11817 A29 1.98692 -0.00002 0.00000 0.00009 0.00009 1.98700 D1 -0.01477 0.00000 0.00000 0.00005 0.00005 -0.01472 D2 3.12837 0.00000 0.00000 0.00003 0.00003 3.12840 D3 3.13223 0.00000 0.00000 0.00004 0.00004 3.13227 D4 -0.00781 0.00000 0.00000 0.00002 0.00002 -0.00779 D5 0.00160 0.00000 0.00000 -0.00006 -0.00006 0.00154 D6 -3.13259 0.00000 0.00000 -0.00008 -0.00008 -3.13267 D7 3.13799 0.00000 0.00000 -0.00005 -0.00005 3.13794 D8 0.00380 0.00000 0.00000 -0.00007 -0.00007 0.00373 D9 0.00294 0.00000 0.00000 0.00014 0.00014 0.00308 D10 3.02083 -0.00001 0.00000 0.00067 0.00067 3.02151 D11 -3.14014 0.00000 0.00000 0.00015 0.00015 -3.13998 D12 -0.12224 0.00000 0.00000 0.00069 0.00069 -0.12155 D13 0.02069 0.00000 0.00000 -0.00030 -0.00030 0.02039 D14 3.03818 0.00000 0.00000 0.00027 0.00027 3.03845 D15 -2.99572 0.00001 0.00000 -0.00084 -0.00084 -2.99656 D16 0.02177 0.00001 0.00000 -0.00026 -0.00026 0.02151 D17 2.79751 -0.00003 0.00000 0.00122 0.00122 2.79873 D18 0.04724 0.00002 0.00000 -0.00010 -0.00010 0.04714 D19 -0.47281 -0.00003 0.00000 0.00176 0.00176 -0.47105 D20 3.06010 0.00002 0.00000 0.00045 0.00045 3.06055 D21 -0.03441 0.00000 0.00000 0.00030 0.00030 -0.03410 D22 3.11798 0.00000 0.00000 0.00022 0.00022 3.11820 D23 -3.05257 0.00000 0.00000 -0.00028 -0.00028 -3.05286 D24 0.09981 0.00000 0.00000 -0.00036 -0.00036 0.09944 D25 -2.90512 0.00001 0.00000 -0.00083 -0.00083 -2.90595 D26 -1.03535 0.00001 0.00000 -0.00028 -0.00028 -1.03563 D27 0.37762 0.00003 0.00000 -0.00183 -0.00183 0.37579 D28 0.10938 0.00001 0.00000 -0.00025 -0.00025 0.10913 D29 1.97915 0.00001 0.00000 0.00030 0.00030 1.97945 D30 -2.89107 0.00003 0.00000 -0.00124 -0.00124 -2.89232 D31 0.02346 0.00000 0.00000 -0.00011 -0.00011 0.02335 D32 -3.12583 0.00000 0.00000 -0.00010 -0.00010 -3.12592 D33 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D34 0.00451 0.00000 0.00000 -0.00001 -0.00001 0.00449 D35 0.69738 0.00000 0.00000 -0.00014 -0.00014 0.69724 D36 2.87501 0.00000 0.00000 0.00006 0.00006 2.87507 D37 -1.78149 0.00000 0.00000 -0.00003 -0.00003 -1.78152 D38 -2.34470 0.00000 0.00000 0.00022 0.00022 -2.34448 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy= 3.247135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513834 -1.175253 -0.235989 2 6 0 1.428348 -1.403186 0.540631 3 6 0 0.493149 -0.334309 0.881560 4 6 0 0.766679 0.998176 0.350270 5 6 0 1.937185 1.169953 -0.504725 6 6 0 2.777245 0.143486 -0.774601 7 1 0 -1.236599 0.135203 2.091510 8 1 0 3.215663 -1.972102 -0.482592 9 1 0 1.215080 -2.394124 0.940365 10 6 0 -0.673031 -0.616664 1.551567 11 6 0 -0.122995 2.023302 0.524073 12 1 0 2.111606 2.167218 -0.909635 13 1 0 3.658359 0.271176 -1.399647 14 1 0 -0.051919 2.950059 -0.032310 15 8 0 -1.822406 -1.380360 -1.148564 16 16 0 -2.065989 -0.276156 -0.279949 17 8 0 -1.765962 1.134957 -0.442730 18 1 0 -0.877680 2.045840 1.302638 19 1 0 -0.905250 -1.622259 1.878827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457493 1.460591 0.000000 4 C 2.849569 2.498115 1.460344 0.000000 5 C 2.429967 2.823602 2.503963 1.459660 0.000000 6 C 1.448641 2.437530 2.861512 2.457276 1.353577 7 H 4.604378 3.445839 2.162510 2.791015 4.228954 8 H 1.090112 2.136621 3.457652 3.938748 3.392272 9 H 2.134530 1.089600 2.183456 3.472315 3.913102 10 C 3.696415 2.460975 1.374267 2.474588 3.772740 11 C 4.214418 3.761351 2.462877 1.368434 2.455803 12 H 3.433322 3.913808 3.476409 2.182395 1.090372 13 H 2.180870 3.397222 3.948299 3.457246 2.138019 14 H 4.862384 4.633594 3.452439 2.150888 2.710809 15 O 4.435971 3.663509 3.252294 3.821949 4.588371 16 S 4.667450 3.762172 2.810991 3.169401 4.262294 17 O 4.867902 4.196759 3.002678 2.657410 3.703831 18 H 4.923940 4.218317 2.778775 2.169913 3.457919 19 H 4.045046 2.698970 2.146829 3.463887 4.642974 6 7 8 9 10 6 C 0.000000 7 H 4.932100 0.000000 8 H 2.180182 5.557821 0.000000 9 H 3.438159 3.705855 2.491033 0.000000 10 C 4.230046 1.083722 4.593142 2.664187 0.000000 11 C 3.692107 2.694790 5.303138 4.634372 2.885777 12 H 2.134666 4.934210 4.305261 5.003209 4.643459 13 H 1.087818 6.013924 2.463588 4.306866 5.315906 14 H 4.053643 3.719878 5.925160 5.577785 3.951704 15 O 4.859912 3.624663 5.116230 3.823305 3.032326 16 S 4.886481 2.545766 5.550959 4.091500 2.326097 17 O 4.661962 2.775267 5.871286 4.822238 2.870523 18 H 4.614364 2.098017 6.007193 4.921805 2.681935 19 H 4.870247 1.801028 4.762417 2.443826 1.082703 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590128 2.495502 0.000000 14 H 1.083278 2.462393 4.776210 0.000000 15 O 4.155795 5.302720 5.729694 4.809696 0.000000 16 S 3.115956 4.880458 5.858451 3.811334 1.425865 17 O 2.103142 4.039690 5.575398 2.530016 2.613084 18 H 1.084537 3.720849 5.570226 1.811513 4.317377 19 H 3.967039 5.589014 5.929588 5.028589 3.172504 16 17 18 19 16 S 0.000000 17 O 1.451811 0.000000 18 H 3.050954 2.159875 0.000000 19 H 2.796359 3.705765 3.713180 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 2.515611 -1.171004 -0.231207 2 6 0 1.427889 -1.401927 0.541392 3 6 0 0.489724 -0.335144 0.880725 4 6 0 0.762785 0.998588 0.352332 5 6 0 1.935887 1.173617 -0.498435 6 6 0 2.778602 0.148977 -0.766975 7 1 0 -1.244910 0.129641 2.085495 8 1 0 3.219625 -1.966295 -0.476605 9 1 0 1.214953 -2.393817 0.938937 10 6 0 -0.678238 -0.620469 1.546357 11 6 0 -0.129214 2.021946 0.524631 12 1 0 2.109983 2.171775 -0.901278 13 1 0 3.661609 0.279087 -1.388841 14 1 0 -0.057830 2.949645 -0.030139 15 8 0 -1.817158 -1.382111 -1.158780 16 16 0 -2.065559 -0.279610 -0.289367 17 8 0 -1.767384 1.132250 -0.449047 18 1 0 -0.886570 2.042050 1.300665 19 1 0 -0.909854 -1.626940 1.871342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574640 0.8107183 0.6888532 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0594749185 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\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 -0.000120 0.000101 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825331859E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002098 -0.000002413 0.000001874 2 6 0.000002865 -0.000001723 -0.000002268 3 6 -0.000010615 -0.000004069 0.000006028 4 6 -0.000007384 0.000010741 0.000000663 5 6 0.000002811 -0.000001234 -0.000002679 6 6 -0.000000811 0.000003637 -0.000000542 7 1 -0.000001399 -0.000000795 -0.000002424 8 1 0.000000075 -0.000000007 0.000000060 9 1 0.000000054 0.000000021 0.000000098 10 6 0.000010696 0.000000639 0.000001104 11 6 0.000015270 -0.000001241 0.000005890 12 1 0.000000010 0.000000033 0.000000015 13 1 0.000000048 0.000000016 0.000000061 14 1 -0.000000712 -0.000000775 -0.000000242 15 8 -0.000000311 0.000001420 0.000001255 16 16 0.000001890 0.000007997 -0.000001885 17 8 -0.000008576 -0.000012607 -0.000003998 18 1 -0.000000973 -0.000000452 -0.000001769 19 1 -0.000000839 0.000000814 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015270 RMS 0.000004437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009550 RMS 0.000002223 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03880 0.00532 0.00668 0.00847 0.01065 Eigenvalues --- 0.01436 0.01763 0.01956 0.02269 0.02314 Eigenvalues --- 0.02659 0.02722 0.02851 0.03051 0.03249 Eigenvalues --- 0.03415 0.06285 0.07248 0.08125 0.08625 Eigenvalues --- 0.09588 0.10332 0.10838 0.10938 0.11148 Eigenvalues --- 0.11293 0.13753 0.14773 0.14940 0.16470 Eigenvalues --- 0.19146 0.23822 0.26037 0.26244 0.26431 Eigenvalues --- 0.26910 0.27278 0.27446 0.28030 0.28199 Eigenvalues --- 0.31107 0.40189 0.41636 0.44167 0.46307 Eigenvalues --- 0.49339 0.60019 0.64379 0.68097 0.70942 Eigenvalues --- 0.86817 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70904 -0.30881 0.29889 0.25750 -0.24183 R20 R19 A27 R7 D18 1 -0.17252 0.14493 -0.13210 0.12200 0.11287 RFO step: Lambda0=4.738270658D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75965 0.00001 0.00000 -0.00002 -0.00002 2.75963 R7 2.59699 -0.00001 0.00000 0.00002 0.00002 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58597 -0.00001 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97436 0.00001 0.00000 -0.00023 -0.00023 3.97413 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 R19 2.74352 -0.00001 0.00000 0.00003 0.00003 2.74355 R20 4.08157 0.00000 0.00000 -0.00004 -0.00004 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A11 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A21 1.96302 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13293 A23 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74824 0.00000 0.00000 -0.00005 -0.00005 1.74819 A26 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.27719 0.00000 0.00000 -0.00004 -0.00004 2.27715 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 1.98700 0.00000 0.00000 -0.00003 -0.00003 1.98698 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00780 D5 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D6 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D7 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D8 0.00373 0.00000 0.00000 0.00001 0.00001 0.00373 D9 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D10 3.02151 0.00000 0.00000 -0.00006 -0.00006 3.02145 D11 -3.13998 0.00000 0.00000 -0.00001 -0.00001 -3.14000 D12 -0.12155 0.00000 0.00000 -0.00005 -0.00005 -0.12161 D13 0.02039 0.00000 0.00000 0.00003 0.00003 0.02041 D14 3.03845 0.00000 0.00000 -0.00001 -0.00001 3.03844 D15 -2.99656 0.00000 0.00000 0.00007 0.00007 -2.99649 D16 0.02151 0.00000 0.00000 0.00003 0.00003 0.02154 D17 2.79873 0.00000 0.00000 -0.00011 -0.00011 2.79862 D18 0.04714 0.00000 0.00000 0.00002 0.00002 0.04716 D19 -0.47105 0.00000 0.00000 -0.00015 -0.00015 -0.47120 D20 3.06055 0.00000 0.00000 -0.00003 -0.00003 3.06052 D21 -0.03410 0.00000 0.00000 -0.00002 -0.00002 -0.03413 D22 3.11820 0.00000 0.00000 -0.00002 -0.00002 3.11818 D23 -3.05286 0.00000 0.00000 0.00001 0.00001 -3.05284 D24 0.09944 0.00000 0.00000 0.00002 0.00002 0.09946 D25 -2.90595 0.00000 0.00000 0.00007 0.00007 -2.90588 D26 -1.03563 0.00000 0.00000 0.00001 0.00001 -1.03562 D27 0.37579 0.00000 0.00000 0.00012 0.00012 0.37590 D28 0.10913 0.00000 0.00000 0.00003 0.00003 0.10917 D29 1.97945 0.00000 0.00000 -0.00002 -0.00002 1.97943 D30 -2.89232 0.00000 0.00000 0.00008 0.00008 -2.89224 D31 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D32 -3.12592 0.00000 0.00000 0.00001 0.00001 -3.12592 D33 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69724 0.00000 0.00000 0.00004 0.00004 0.69728 D36 2.87507 0.00000 0.00000 0.00003 0.00003 2.87509 D37 -1.78152 0.00000 0.00000 -0.00003 -0.00003 -1.78155 D38 -2.34448 0.00000 0.00000 -0.00004 -0.00004 -2.34452 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy= 1.818447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1031 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5223 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0386 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5866 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0786 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0345 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9639 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2223 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7961 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3454 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4725 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.208 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6476 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.997 -DE/DX = 0.0 ! ! A25 A(14,11,17) 100.1666 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.365 -DE/DX = 0.0 ! ! A27 A(15,16,17) 130.4734 -DE/DX = 0.0 ! ! A28 A(11,17,16) 121.3622 -DE/DX = 0.0 ! ! A29 A(16,17,18) 113.8468 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2443 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4659 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4889 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7907 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1762 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1196 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9078 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9645 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.168 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0906 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6902 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2323 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3554 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7009 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9891 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3564 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9541 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6594 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9158 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6977 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4988 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -59.3372 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5309 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2528 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 113.4144 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7175 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3377 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1023 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3025 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,17,16) 39.9488 -DE/DX = 0.0 ! ! D36 D(14,11,17,16) 164.7293 -DE/DX = 0.0 ! ! D37 D(15,16,17,11) -102.0737 -DE/DX = 0.0 ! ! D38 D(15,16,17,18) -134.3289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513834 -1.175253 -0.235989 2 6 0 1.428348 -1.403186 0.540631 3 6 0 0.493149 -0.334309 0.881560 4 6 0 0.766679 0.998176 0.350270 5 6 0 1.937185 1.169953 -0.504725 6 6 0 2.777245 0.143486 -0.774601 7 1 0 -1.236599 0.135203 2.091510 8 1 0 3.215663 -1.972102 -0.482592 9 1 0 1.215080 -2.394124 0.940365 10 6 0 -0.673031 -0.616664 1.551567 11 6 0 -0.122995 2.023302 0.524073 12 1 0 2.111606 2.167218 -0.909635 13 1 0 3.658359 0.271176 -1.399647 14 1 0 -0.051919 2.950059 -0.032310 15 8 0 -1.822406 -1.380360 -1.148564 16 16 0 -2.065989 -0.276156 -0.279949 17 8 0 -1.765962 1.134957 -0.442730 18 1 0 -0.877680 2.045840 1.302638 19 1 0 -0.905250 -1.622259 1.878827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457493 1.460591 0.000000 4 C 2.849569 2.498115 1.460344 0.000000 5 C 2.429967 2.823602 2.503963 1.459660 0.000000 6 C 1.448641 2.437530 2.861512 2.457276 1.353577 7 H 4.604378 3.445839 2.162510 2.791015 4.228954 8 H 1.090112 2.136621 3.457652 3.938748 3.392272 9 H 2.134530 1.089600 2.183456 3.472315 3.913102 10 C 3.696415 2.460975 1.374267 2.474588 3.772740 11 C 4.214418 3.761351 2.462877 1.368434 2.455803 12 H 3.433322 3.913808 3.476409 2.182395 1.090372 13 H 2.180870 3.397222 3.948299 3.457246 2.138019 14 H 4.862384 4.633594 3.452439 2.150888 2.710809 15 O 4.435971 3.663509 3.252294 3.821949 4.588371 16 S 4.667450 3.762172 2.810991 3.169401 4.262294 17 O 4.867902 4.196759 3.002678 2.657410 3.703831 18 H 4.923940 4.218317 2.778775 2.169913 3.457919 19 H 4.045046 2.698970 2.146829 3.463887 4.642974 6 7 8 9 10 6 C 0.000000 7 H 4.932100 0.000000 8 H 2.180182 5.557821 0.000000 9 H 3.438159 3.705855 2.491033 0.000000 10 C 4.230046 1.083722 4.593142 2.664187 0.000000 11 C 3.692107 2.694790 5.303138 4.634372 2.885777 12 H 2.134666 4.934210 4.305261 5.003209 4.643459 13 H 1.087818 6.013924 2.463588 4.306866 5.315906 14 H 4.053643 3.719878 5.925160 5.577785 3.951704 15 O 4.859912 3.624663 5.116230 3.823305 3.032326 16 S 4.886481 2.545766 5.550959 4.091500 2.326097 17 O 4.661962 2.775267 5.871286 4.822238 2.870523 18 H 4.614364 2.098017 6.007193 4.921805 2.681935 19 H 4.870247 1.801028 4.762417 2.443826 1.082703 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590128 2.495502 0.000000 14 H 1.083278 2.462393 4.776210 0.000000 15 O 4.155795 5.302720 5.729694 4.809696 0.000000 16 S 3.115956 4.880458 5.858451 3.811334 1.425865 17 O 2.103142 4.039690 5.575398 2.530016 2.613084 18 H 1.084537 3.720849 5.570226 1.811513 4.317377 19 H 3.967039 5.589014 5.929588 5.028589 3.172504 16 17 18 19 16 S 0.000000 17 O 1.451811 0.000000 18 H 3.050954 2.159875 0.000000 19 H 2.796359 3.705765 3.713180 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 2.515611 -1.171004 -0.231207 2 6 0 1.427889 -1.401927 0.541392 3 6 0 0.489724 -0.335144 0.880725 4 6 0 0.762785 0.998588 0.352332 5 6 0 1.935887 1.173617 -0.498435 6 6 0 2.778602 0.148977 -0.766975 7 1 0 -1.244910 0.129641 2.085495 8 1 0 3.219625 -1.966295 -0.476605 9 1 0 1.214953 -2.393817 0.938937 10 6 0 -0.678238 -0.620469 1.546357 11 6 0 -0.129214 2.021946 0.524631 12 1 0 2.109983 2.171775 -0.901278 13 1 0 3.661609 0.279087 -1.388841 14 1 0 -0.057830 2.949645 -0.030139 15 8 0 -1.817158 -1.382111 -1.158780 16 16 0 -2.065559 -0.279610 -0.289367 17 8 0 -1.767384 1.132250 -0.449047 18 1 0 -0.886570 2.042050 1.300665 19 1 0 -0.909854 -1.626940 1.871342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574640 0.8107183 0.6888532 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30005 0.30521 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058316 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243002 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141837 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079309 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209034 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 0.826677 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838218 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529577 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101594 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 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 0.846399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852579 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621865 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808490 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645428 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848855 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 0.826415 Mulliken charges: 1 1 C -0.058316 2 C -0.243002 3 C 0.191525 4 C -0.141837 5 C -0.079309 6 C -0.209034 7 H 0.173323 8 H 0.142548 9 H 0.161782 10 C -0.529577 11 C -0.101594 12 H 0.143521 13 H 0.153601 14 H 0.147421 15 O -0.621865 16 S 1.191510 17 O -0.645428 18 H 0.151145 19 H 0.173585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084233 2 C -0.081220 3 C 0.191525 4 C -0.141837 5 C 0.064212 6 C -0.055433 10 C -0.182668 11 C 0.196972 15 O -0.621865 16 S 1.191510 17 O -0.645428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3973 Z= 2.4952 Tot= 2.8925 N-N= 3.410594749185D+02 E-N=-6.106991969580D+02 KE=-3.438846475201D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|LCL114|25-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.5138341916,-1.1752534871,-0. 2359890328|C,1.428347893,-1.4031860543,0.5406313366|C,0.4931490032,-0. 3343092674,0.8815597177|C,0.7666790018,0.9981755226,0.3502697189|C,1.9 371848095,1.1699531559,-0.5047253295|C,2.7772454626,0.1434857013,-0.77 46008704|H,-1.2365989776,0.135203432,2.0915103386|H,3.2156630323,-1.97 21023448,-0.4825924504|H,1.2150799023,-2.3941243776,0.9403652849|C,-0. 6730307144,-0.6166643777,1.5515669653|C,-0.1229947732,2.0233024227,0.5 240725837|H,2.1116060587,2.1672175285,-0.9096349385|H,3.6583587628,0.2 711761875,-1.3996467124|H,-0.0519189814,2.9500590285,-0.0323103139|O,- 1.8224057771,-1.3803602828,-1.1485641003|S,-2.0659885259,-0.276155811, -0.2799491745|O,-1.7659622204,1.1349573502,-0.4427304346|H,-0.87768009 ,2.0458398482,1.302637719|H,-0.9052500578,-1.6222591747,1.8788266927|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.419e-009|RMSF= 4.437e-006|Dipole=0.1748118,0.5509048,0.9802763|PG=C01 [X(C8H8O2S1)]|| @ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:18:59 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO TS Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5138341916,-1.1752534871,-0.2359890328 C,0,1.428347893,-1.4031860543,0.5406313366 C,0,0.4931490032,-0.3343092674,0.8815597177 C,0,0.7666790018,0.9981755226,0.3502697189 C,0,1.9371848095,1.1699531559,-0.5047253295 C,0,2.7772454626,0.1434857013,-0.7746008704 H,0,-1.2365989776,0.135203432,2.0915103386 H,0,3.2156630323,-1.9721023448,-0.4825924504 H,0,1.2150799023,-2.3941243776,0.9403652849 C,0,-0.6730307144,-0.6166643777,1.5515669653 C,0,-0.1229947732,2.0233024227,0.5240725837 H,0,2.1116060587,2.1672175285,-0.9096349385 H,0,3.6583587628,0.2711761875,-1.3996467124 H,0,-0.0519189814,2.9500590285,-0.0323103139 O,0,-1.8224057771,-1.3803602828,-1.1485641003 S,0,-2.0659885259,-0.276155811,-0.2799491745 O,0,-1.7659622204,1.1349573502,-0.4427304346 H,0,-0.87768009,2.0458398482,1.302637719 H,0,-0.9052500578,-1.6222591747,1.8788266927 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.1031 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5223 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.662 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6005 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0386 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5737 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5866 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0786 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0345 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9639 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2223 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8898 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7961 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3454 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4725 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.208 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.6476 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.997 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 100.1666 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.365 calculate D2E/DX2 analytically ! ! A27 A(15,16,17) 130.4734 calculate D2E/DX2 analytically ! ! A28 A(11,17,16) 121.3622 calculate D2E/DX2 analytically ! ! A29 A(16,17,18) 113.8468 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8433 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2443 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4659 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4465 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0883 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4889 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7907 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2135 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1762 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1196 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9078 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9645 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.168 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0906 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6902 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2323 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3554 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7009 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.9891 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3564 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9541 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6594 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9158 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6977 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4988 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -59.3372 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5309 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2528 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 113.4144 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.7175 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3377 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1023 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3025 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2574 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,16) 39.9488 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,16) 164.7293 calculate D2E/DX2 analytically ! ! D37 D(15,16,17,11) -102.0737 calculate D2E/DX2 analytically ! ! D38 D(15,16,17,18) -134.3289 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 2.513834 -1.175253 -0.235989 2 6 0 1.428348 -1.403186 0.540631 3 6 0 0.493149 -0.334309 0.881560 4 6 0 0.766679 0.998176 0.350270 5 6 0 1.937185 1.169953 -0.504725 6 6 0 2.777245 0.143486 -0.774601 7 1 0 -1.236599 0.135203 2.091510 8 1 0 3.215663 -1.972102 -0.482592 9 1 0 1.215080 -2.394124 0.940365 10 6 0 -0.673031 -0.616664 1.551567 11 6 0 -0.122995 2.023302 0.524073 12 1 0 2.111606 2.167218 -0.909635 13 1 0 3.658359 0.271176 -1.399647 14 1 0 -0.051919 2.950059 -0.032310 15 8 0 -1.822406 -1.380360 -1.148564 16 16 0 -2.065989 -0.276156 -0.279949 17 8 0 -1.765962 1.134957 -0.442730 18 1 0 -0.877680 2.045840 1.302638 19 1 0 -0.905250 -1.622259 1.878827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457493 1.460591 0.000000 4 C 2.849569 2.498115 1.460344 0.000000 5 C 2.429967 2.823602 2.503963 1.459660 0.000000 6 C 1.448641 2.437530 2.861512 2.457276 1.353577 7 H 4.604378 3.445839 2.162510 2.791015 4.228954 8 H 1.090112 2.136621 3.457652 3.938748 3.392272 9 H 2.134530 1.089600 2.183456 3.472315 3.913102 10 C 3.696415 2.460975 1.374267 2.474588 3.772740 11 C 4.214418 3.761351 2.462877 1.368434 2.455803 12 H 3.433322 3.913808 3.476409 2.182395 1.090372 13 H 2.180870 3.397222 3.948299 3.457246 2.138019 14 H 4.862384 4.633594 3.452439 2.150888 2.710809 15 O 4.435971 3.663509 3.252294 3.821949 4.588371 16 S 4.667450 3.762172 2.810991 3.169401 4.262294 17 O 4.867902 4.196759 3.002678 2.657410 3.703831 18 H 4.923940 4.218317 2.778775 2.169913 3.457919 19 H 4.045046 2.698970 2.146829 3.463887 4.642974 6 7 8 9 10 6 C 0.000000 7 H 4.932100 0.000000 8 H 2.180182 5.557821 0.000000 9 H 3.438159 3.705855 2.491033 0.000000 10 C 4.230046 1.083722 4.593142 2.664187 0.000000 11 C 3.692107 2.694790 5.303138 4.634372 2.885777 12 H 2.134666 4.934210 4.305261 5.003209 4.643459 13 H 1.087818 6.013924 2.463588 4.306866 5.315906 14 H 4.053643 3.719878 5.925160 5.577785 3.951704 15 O 4.859912 3.624663 5.116230 3.823305 3.032326 16 S 4.886481 2.545766 5.550959 4.091500 2.326097 17 O 4.661962 2.775267 5.871286 4.822238 2.870523 18 H 4.614364 2.098017 6.007193 4.921805 2.681935 19 H 4.870247 1.801028 4.762417 2.443826 1.082703 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590128 2.495502 0.000000 14 H 1.083278 2.462393 4.776210 0.000000 15 O 4.155795 5.302720 5.729694 4.809696 0.000000 16 S 3.115956 4.880458 5.858451 3.811334 1.425865 17 O 2.103142 4.039690 5.575398 2.530016 2.613084 18 H 1.084537 3.720849 5.570226 1.811513 4.317377 19 H 3.967039 5.589014 5.929588 5.028589 3.172504 16 17 18 19 16 S 0.000000 17 O 1.451811 0.000000 18 H 3.050954 2.159875 0.000000 19 H 2.796359 3.705765 3.713180 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 2.515611 -1.171004 -0.231207 2 6 0 1.427889 -1.401927 0.541392 3 6 0 0.489724 -0.335144 0.880725 4 6 0 0.762785 0.998588 0.352332 5 6 0 1.935887 1.173617 -0.498435 6 6 0 2.778602 0.148977 -0.766975 7 1 0 -1.244910 0.129641 2.085495 8 1 0 3.219625 -1.966295 -0.476605 9 1 0 1.214953 -2.393817 0.938937 10 6 0 -0.678238 -0.620469 1.546357 11 6 0 -0.129214 2.021946 0.524631 12 1 0 2.109983 2.171775 -0.901278 13 1 0 3.661609 0.279087 -1.388841 14 1 0 -0.057830 2.949645 -0.030139 15 8 0 -1.817158 -1.382111 -1.158780 16 16 0 -2.065559 -0.279610 -0.289367 17 8 0 -1.767384 1.132250 -0.449047 18 1 0 -0.886570 2.042050 1.300665 19 1 0 -0.909854 -1.626940 1.871342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574640 0.8107183 0.6888532 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0594749185 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\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825332081E-02 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.75D-02 Max=8.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30005 0.30521 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058316 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243002 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141837 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079309 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209034 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 0.826677 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838218 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529577 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101594 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 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 0.846399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852579 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621865 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808490 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645428 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848855 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 0.826415 Mulliken charges: 1 1 C -0.058316 2 C -0.243002 3 C 0.191525 4 C -0.141837 5 C -0.079309 6 C -0.209034 7 H 0.173323 8 H 0.142548 9 H 0.161782 10 C -0.529577 11 C -0.101594 12 H 0.143521 13 H 0.153601 14 H 0.147421 15 O -0.621865 16 S 1.191510 17 O -0.645428 18 H 0.151145 19 H 0.173585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084233 2 C -0.081220 3 C 0.191525 4 C -0.141837 5 C 0.064212 6 C -0.055433 10 C -0.182668 11 C 0.196972 15 O -0.621865 16 S 1.191510 17 O -0.645428 APT charges: 1 1 C 0.092135 2 C -0.377245 3 C 0.421693 4 C -0.389170 5 C 0.002224 6 C -0.388776 7 H 0.186398 8 H 0.172867 9 H 0.181019 10 C -0.820229 11 C 0.035196 12 H 0.161270 13 H 0.194625 14 H 0.187687 15 O -0.584823 16 S 1.084137 17 O -0.518856 18 H 0.133663 19 H 0.226174 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265002 2 C -0.196226 3 C 0.421693 4 C -0.389170 5 C 0.163494 6 C -0.194151 10 C -0.407657 11 C 0.356546 15 O -0.584823 16 S 1.084137 17 O -0.518856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3973 Z= 2.4952 Tot= 2.8925 N-N= 3.410594749185D+02 E-N=-6.106991969701D+02 KE=-3.438846475066D+01 Exact polarizability: 132.250 -0.518 127.166 -18.915 -2.750 59.993 Approx polarizability: 99.461 -5.281 124.267 -19.035 1.582 50.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.2942 -1.2881 -0.6787 -0.0226 0.3034 0.9395 Low frequencies --- 2.0648 63.4711 84.1058 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2419640 16.0833789 44.7120205 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.2942 63.4711 84.1057 Red. masses -- 7.0640 7.4390 5.2918 Frc consts -- 0.4623 0.0177 0.0221 IR Inten -- 32.6960 1.6160 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1112 176.7365 223.9782 Red. masses -- 6.5572 8.9297 4.8673 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6412 1.3625 19.2222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 0.06 -0.08 -0.07 0.03 -0.06 -0.03 3 6 0.03 -0.02 0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 0.03 0.04 0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 0.04 0.10 0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 -0.01 -0.03 0.21 -0.27 -0.22 -0.34 15 8 -0.21 -0.10 0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 16 16 0.08 0.07 -0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 17 8 0.28 0.01 -0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 18 1 -0.02 -0.08 0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6756 295.1888 304.6758 Red. masses -- 3.9082 14.1900 9.1013 Frc consts -- 0.1356 0.7285 0.4978 IR Inten -- 0.1978 60.0421 71.2320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 -0.07 -0.04 -0.02 7 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 -0.05 -0.33 0.09 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 0.22 0.11 0.02 15 8 0.06 0.01 0.03 -0.15 -0.34 0.22 -0.12 0.06 -0.02 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 0.31 0.00 0.18 17 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 -0.34 0.09 -0.25 18 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7814 420.3171 434.7208 Red. masses -- 2.7511 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2342 2.7037 9.3373 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0339 490.0873 558.0250 Red. masses -- 2.8205 4.8930 6.7870 Frc consts -- 0.3336 0.6924 1.2452 IR Inten -- 6.1161 0.6687 1.6882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.8331 711.0789 747.7602 Red. masses -- 1.1918 2.2629 1.1286 Frc consts -- 0.3469 0.6741 0.3718 IR Inten -- 23.5899 0.2260 5.8745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.22 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5950 821.9228 854.0076 Red. masses -- 1.2638 5.8129 2.9235 Frc consts -- 0.4917 2.3137 1.2562 IR Inten -- 41.5420 3.1824 32.5422 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.1100 898.2762 948.7452 Red. masses -- 2.8527 1.9866 1.5131 Frc consts -- 1.3437 0.9445 0.8024 IR Inten -- 58.8876 44.6046 4.0285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 -0.07 0.05 -0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 0.03 0.04 0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 -0.02 -0.05 0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 0.02 0.02 0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.20 -0.02 -0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 8 1 0.03 0.02 0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 0.19 0.19 0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 0.07 0.05 -0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 0.05 -0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 -0.31 -0.12 -0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 -0.26 -0.01 -0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 -0.08 -0.15 -0.15 0.01 0.14 0.15 0.32 -0.21 -0.22 15 8 -0.02 0.13 0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 16 16 0.04 0.04 -0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 -0.01 -0.20 0.02 0.01 0.13 -0.02 0.00 -0.01 0.00 18 1 0.01 -0.10 -0.04 0.10 0.01 0.11 -0.22 0.48 -0.12 19 1 0.03 -0.02 -0.30 0.09 -0.01 0.10 0.28 -0.08 -0.16 25 26 27 A A A Frequencies -- 958.9934 962.0438 985.2730 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9116 2.9393 2.9903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4615 1054.7780 1106.1983 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2906 6.1909 5.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2168 1185.7863 1194.5124 Red. masses -- 1.3587 13.5060 1.0618 Frc consts -- 1.0906 11.1889 0.8927 IR Inten -- 6.2929 185.3253 2.8683 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 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 -0.05 -0.08 0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 0.05 -0.02 -0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 0.07 -0.31 0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 -0.16 -0.01 -0.11 0.03 -0.01 -0.01 15 8 0.00 0.02 0.01 -0.10 0.45 0.35 0.00 0.01 0.01 16 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 17 8 0.00 0.01 0.00 0.06 0.34 -0.05 0.00 0.00 0.00 18 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7789 1307.3542 1322.7662 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4722 20.4012 25.6507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 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 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2610 1382.5891 1446.7316 Red. masses -- 1.8923 1.9372 6.5345 Frc consts -- 2.0599 2.1817 8.0582 IR Inten -- 5.7083 10.9681 22.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 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 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2963 1650.1511 1661.8808 Red. masses -- 8.4158 9.6651 9.8386 Frc consts -- 12.3047 15.5062 16.0096 IR Inten -- 116.1545 76.1211 9.7544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5561 2708.0663 2717.0964 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7625 IR Inten -- 37.1522 39.7849 50.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 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 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2749 2747.3628 2756.1451 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8695 53.2037 80.6067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 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 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 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 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 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 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7817 2765.5195 2775.9022 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.3354 203.1398 125.3830 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -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 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - 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 -- 1088.856952226.101362619.92134 X 0.99948 -0.01443 -0.02897 Y 0.01347 0.99936 -0.03328 Z 0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65746 0.81072 0.68885 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.2 (Joules/Mol) 82.82941 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.01 165.62 254.28 322.25 (Kelvin) 349.16 424.71 438.36 501.82 604.74 625.47 644.62 705.13 802.87 1011.22 1023.08 1075.86 1169.14 1182.56 1228.72 1286.42 1292.42 1365.03 1379.78 1384.16 1417.59 1492.67 1517.59 1591.57 1679.36 1706.08 1718.63 1831.24 1880.99 1903.16 1955.67 1989.23 2081.52 2266.50 2374.20 2391.07 2497.07 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095966 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.276 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.781 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.793 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.363 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.722091D-44 -44.141408 -101.639349 Total V=0 0.374023D+17 16.572898 38.160507 Vib (Bot) 0.935038D-58 -58.029171 -133.617104 Vib (Bot) 1 0.325214D+01 0.512169 1.179313 Vib (Bot) 2 0.244703D+01 0.388639 0.894875 Vib (Bot) 3 0.177728D+01 0.249755 0.575082 Vib (Bot) 4 0.113771D+01 0.056032 0.129018 Vib (Bot) 5 0.881654D+00 -0.054702 -0.125955 Vib (Bot) 6 0.807006D+00 -0.093123 -0.214424 Vib (Bot) 7 0.645988D+00 -0.189775 -0.436974 Vib (Bot) 8 0.622542D+00 -0.205832 -0.473945 Vib (Bot) 9 0.529401D+00 -0.276215 -0.636008 Vib (Bot) 10 0.417653D+00 -0.379184 -0.873103 Vib (Bot) 11 0.399326D+00 -0.398673 -0.917978 Vib (Bot) 12 0.383365D+00 -0.416387 -0.958767 Vib (Bot) 13 0.338294D+00 -0.470706 -1.083841 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276336 Vib (V=0) 0.484323D+03 2.685135 6.182752 Vib (V=0) 1 0.379035D+01 0.578680 1.332459 Vib (V=0) 2 0.299759D+01 0.476772 1.097809 Vib (V=0) 3 0.234627D+01 0.370378 0.852826 Vib (V=0) 4 0.174273D+01 0.241231 0.555455 Vib (V=0) 5 0.151357D+01 0.180001 0.414468 Vib (V=0) 6 0.144935D+01 0.161172 0.371113 Vib (V=0) 7 0.131689D+01 0.119548 0.275269 Vib (V=0) 8 0.129847D+01 0.113433 0.261188 Vib (V=0) 9 0.122819D+01 0.089267 0.205544 Vib (V=0) 10 0.115149D+01 0.061259 0.141054 Vib (V=0) 11 0.113989D+01 0.056863 0.130933 Vib (V=0) 12 0.113005D+01 0.053099 0.122266 Vib (V=0) 13 0.110369D+01 0.042847 0.098660 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902087D+06 5.955248 13.712466 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002097 -0.000002412 0.000001874 2 6 0.000002864 -0.000001723 -0.000002267 3 6 -0.000010614 -0.000004070 0.000006029 4 6 -0.000007383 0.000010742 0.000000663 5 6 0.000002809 -0.000001234 -0.000002678 6 6 -0.000000811 0.000003636 -0.000000542 7 1 -0.000001399 -0.000000795 -0.000002424 8 1 0.000000075 -0.000000007 0.000000060 9 1 0.000000054 0.000000021 0.000000098 10 6 0.000010696 0.000000639 0.000001103 11 6 0.000015270 -0.000001241 0.000005890 12 1 0.000000010 0.000000033 0.000000015 13 1 0.000000048 0.000000016 0.000000061 14 1 -0.000000713 -0.000000775 -0.000000242 15 8 -0.000000311 0.000001419 0.000001255 16 16 0.000001890 0.000007998 -0.000001885 17 8 -0.000008576 -0.000012608 -0.000003998 18 1 -0.000000974 -0.000000452 -0.000001769 19 1 -0.000000839 0.000000814 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015270 RMS 0.000004437 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 0.000009550 RMS 0.000002223 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 --- -0.03906 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01450 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03298 Eigenvalues --- 0.03445 0.06439 0.07424 0.08135 0.08681 Eigenvalues --- 0.09752 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11328 0.13953 0.14789 0.14969 0.16478 Eigenvalues --- 0.19680 0.24026 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28417 Eigenvalues --- 0.31184 0.40346 0.41840 0.44152 0.46892 Eigenvalues --- 0.49349 0.60779 0.64173 0.67701 0.70873 Eigenvalues --- 0.89947 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70902 -0.30537 0.29622 0.25694 -0.23906 R20 R19 A27 R7 D18 1 -0.17502 0.14828 -0.13240 0.12576 0.11685 Angle between quadratic step and forces= 117.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75965 0.00001 0.00000 -0.00002 -0.00002 2.75963 R7 2.59699 -0.00001 0.00000 0.00002 0.00002 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58597 -0.00001 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97436 0.00001 0.00000 -0.00024 -0.00024 3.97413 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 R19 2.74352 -0.00001 0.00000 0.00003 0.00003 2.74355 R20 4.08157 0.00000 0.00000 -0.00005 -0.00005 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A11 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A21 1.96302 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13293 A23 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74824 0.00000 0.00000 -0.00005 -0.00005 1.74819 A26 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.27719 0.00000 0.00000 -0.00004 -0.00004 2.27715 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 1.98700 0.00000 0.00000 -0.00002 -0.00002 1.98698 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00780 D5 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D6 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D7 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D8 0.00373 0.00000 0.00000 0.00001 0.00001 0.00373 D9 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D10 3.02151 0.00000 0.00000 -0.00006 -0.00006 3.02145 D11 -3.13998 0.00000 0.00000 -0.00001 -0.00001 -3.14000 D12 -0.12155 0.00000 0.00000 -0.00005 -0.00005 -0.12161 D13 0.02039 0.00000 0.00000 0.00003 0.00003 0.02041 D14 3.03845 0.00000 0.00000 -0.00001 -0.00001 3.03844 D15 -2.99656 0.00000 0.00000 0.00007 0.00007 -2.99649 D16 0.02151 0.00000 0.00000 0.00003 0.00003 0.02154 D17 2.79873 0.00000 0.00000 -0.00011 -0.00011 2.79862 D18 0.04714 0.00000 0.00000 0.00002 0.00002 0.04716 D19 -0.47105 0.00000 0.00000 -0.00015 -0.00015 -0.47120 D20 3.06055 0.00000 0.00000 -0.00002 -0.00002 3.06052 D21 -0.03410 0.00000 0.00000 -0.00002 -0.00002 -0.03413 D22 3.11820 0.00000 0.00000 -0.00002 -0.00002 3.11818 D23 -3.05286 0.00000 0.00000 0.00001 0.00001 -3.05284 D24 0.09944 0.00000 0.00000 0.00002 0.00002 0.09946 D25 -2.90595 0.00000 0.00000 0.00007 0.00007 -2.90588 D26 -1.03563 0.00000 0.00000 0.00001 0.00001 -1.03562 D27 0.37579 0.00000 0.00000 0.00012 0.00012 0.37590 D28 0.10913 0.00000 0.00000 0.00003 0.00003 0.10917 D29 1.97945 0.00000 0.00000 -0.00002 -0.00002 1.97943 D30 -2.89232 0.00000 0.00000 0.00008 0.00008 -2.89224 D31 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D32 -3.12592 0.00000 0.00000 0.00001 0.00001 -3.12592 D33 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69724 0.00000 0.00000 0.00004 0.00004 0.69728 D36 2.87507 0.00000 0.00000 0.00002 0.00002 2.87509 D37 -1.78152 0.00000 0.00000 -0.00003 -0.00003 -1.78155 D38 -2.34448 0.00000 0.00000 -0.00003 -0.00003 -2.34451 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy= 1.831757D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1031 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5223 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0386 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5866 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0786 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0345 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9639 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2223 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7961 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3454 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4725 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.208 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6476 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.997 -DE/DX = 0.0 ! ! A25 A(14,11,17) 100.1666 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.365 -DE/DX = 0.0 ! ! A27 A(15,16,17) 130.4734 -DE/DX = 0.0 ! ! A28 A(11,17,16) 121.3622 -DE/DX = 0.0 ! ! A29 A(16,17,18) 113.8468 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2443 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4659 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4889 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7907 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1762 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1196 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9078 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9645 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.168 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0906 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6902 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2323 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3554 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7009 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9891 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3564 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9541 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6594 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9158 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6977 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4988 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -59.3372 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5309 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2528 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 113.4144 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7175 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3377 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1023 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3025 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,17,16) 39.9488 -DE/DX = 0.0 ! ! D36 D(14,11,17,16) 164.7293 -DE/DX = 0.0 ! ! D37 D(15,16,17,11) -102.0737 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:19:08 2016.