Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Nov-2016 ****************************************** %chk=H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-endo-TS-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51735 -1.171 -0.25175 C -1.44455 -1.40367 0.53818 C -0.50591 -0.33845 0.89358 C -0.76678 0.99909 0.35506 C -1.93038 1.17382 -0.51227 C -2.76933 0.15113 -0.79296 H 0.86473 -1.62949 1.91983 H -3.21976 -1.96376 -0.50902 H -1.241 -2.39505 0.94187 C 0.6357 -0.62541 1.58902 C 0.11935 2.01985 0.53876 H -2.09708 2.17244 -0.91721 H -3.64302 0.28126 -1.42782 H 0.88432 2.0303 1.30721 O 1.77068 1.13067 -0.44425 S 2.07721 -0.27303 -0.29721 O 1.85649 -1.38551 -1.15544 H 0.04809 2.95358 -0.00524 H 1.22651 0.12566 2.09749 Add virtual bond connecting atoms O15 and C11 Dist= 4.00D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3524 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4507 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4636 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4653 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3672 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4618 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3642 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3522 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) 1.0817 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0824 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1175 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.083 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1593 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4443 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4223 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8306 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5959 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5731 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6921 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.408 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8997 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.448 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4158 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8153 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9627 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.1914 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7782 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8411 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2699 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7925 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9366 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8149 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.3026 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6342 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.1182 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.4604 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.3277 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.2091 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.3793 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.7604 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 114.1708 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 131.7456 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7533 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4033 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5094 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.334 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0389 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6063 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7864 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1412 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2658 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.8786 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8841 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.2712 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8669 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1457 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.6506 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.6281 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.8174 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -163.5189 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.1458 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 23.1528 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6021 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9331 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9294 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6059 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -19.4616 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 60.4144 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 167.746 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 167.4291 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -112.6949 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.3632 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1625 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.2074 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3969 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2332 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -40.191 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -165.1006 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 102.4795 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 134.7234 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 -2.517345 -1.170997 -0.251749 2 6 0 -1.444554 -1.403670 0.538178 3 6 0 -0.505910 -0.338451 0.893577 4 6 0 -0.766778 0.999089 0.355058 5 6 0 -1.930379 1.173822 -0.512269 6 6 0 -2.769332 0.151134 -0.792961 7 1 0 0.864725 -1.629490 1.919833 8 1 0 -3.219756 -1.963763 -0.509022 9 1 0 -1.240995 -2.395051 0.941868 10 6 0 0.635697 -0.625405 1.589024 11 6 0 0.119349 2.019849 0.538763 12 1 0 -2.097081 2.172436 -0.917214 13 1 0 -3.643023 0.281260 -1.427818 14 1 0 0.884323 2.030296 1.307213 15 8 0 1.770676 1.130669 -0.444253 16 16 0 2.077213 -0.273025 -0.297205 17 8 0 1.856487 -1.385512 -1.155441 18 1 0 0.048094 2.953582 -0.005240 19 1 0 1.226513 0.125655 2.097490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352406 0.000000 3 C 2.459832 1.463575 0.000000 4 C 2.853414 2.503231 1.465288 0.000000 5 C 2.431168 2.825408 2.508483 1.461764 0.000000 6 C 1.450668 2.438111 2.864818 2.459105 1.352228 7 H 4.045291 2.700506 2.144440 3.466951 4.646104 8 H 1.089976 2.135808 3.460330 3.942363 3.392189 9 H 2.133565 1.089605 2.184556 3.476983 3.914923 10 C 3.691584 2.457116 1.367207 2.475599 3.773247 11 C 4.214091 3.763811 2.465445 1.364155 2.453939 12 H 3.434823 3.915673 3.480710 2.182917 1.090413 13 H 2.181591 3.396674 3.951505 3.459293 2.137299 14 H 4.924427 4.219858 2.777554 2.167054 3.459279 15 O 4.870508 4.210196 3.021746 2.663622 3.701931 16 S 4.681707 3.791974 2.845130 3.183081 4.266194 17 O 4.471362 3.710195 3.297837 3.853498 4.615649 18 H 4.863579 4.637774 3.457206 2.147993 2.709055 19 H 4.606159 3.450346 2.160114 2.787860 4.227938 6 7 8 9 10 6 C 0.000000 7 H 4.871986 0.000000 8 H 2.180893 4.763828 0.000000 9 H 3.439259 2.444700 2.491302 0.000000 10 C 4.227421 1.081700 4.588847 2.659404 0.000000 11 C 3.689182 3.972482 5.302513 4.637281 2.892582 12 H 2.133781 5.592475 4.305248 5.005098 4.645128 13 H 1.087802 5.931064 2.462411 4.306715 5.313268 14 H 4.614236 3.710757 6.007885 4.922819 2.682160 15 O 4.657549 3.745414 5.872318 4.839648 2.916537 16 S 4.890264 2.867993 5.564292 4.129019 2.400000 17 O 4.887829 3.240436 5.149803 3.874567 3.098416 18 H 4.051186 5.037593 5.925616 5.582709 3.961831 19 H 4.931748 1.800829 5.561374 3.711875 1.082447 11 12 13 14 15 11 C 0.000000 12 H 2.656259 0.000000 13 H 4.587546 2.495436 0.000000 14 H 1.084348 3.722506 5.571031 0.000000 15 O 2.117509 4.033425 5.567498 2.159302 0.000000 16 S 3.128793 4.877440 5.857185 3.049989 1.444280 17 O 4.181442 5.324138 5.752993 4.321749 2.616165 18 H 1.082993 2.458386 4.773822 1.809494 2.546180 19 H 2.691359 4.931940 6.013684 2.090284 2.786866 16 17 18 19 16 S 0.000000 17 O 1.422293 0.000000 18 H 3.822769 4.839523 0.000000 19 H 2.572392 3.641710 3.715820 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 -2.517345 -1.170997 -0.251749 2 6 0 -1.444554 -1.403670 0.538178 3 6 0 -0.505910 -0.338451 0.893577 4 6 0 -0.766778 0.999089 0.355058 5 6 0 -1.930379 1.173822 -0.512269 6 6 0 -2.769332 0.151134 -0.792961 7 1 0 0.864725 -1.629490 1.919833 8 1 0 -3.219756 -1.963763 -0.509022 9 1 0 -1.240995 -2.395051 0.941868 10 6 0 0.635697 -0.625405 1.589024 11 6 0 0.119349 2.019849 0.538763 12 1 0 -2.097081 2.172436 -0.917214 13 1 0 -3.643023 0.281260 -1.427818 14 1 0 0.884323 2.030296 1.307213 15 8 0 1.770676 1.130669 -0.444253 16 16 0 2.077213 -0.273025 -0.297205 17 8 0 1.856487 -1.385512 -1.155441 18 1 0 0.048094 2.953582 -0.005240 19 1 0 1.226513 0.125655 2.097490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6400899 0.8025475 0.6858562 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 340.4091274790 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) = -0.548612821234E-02 A.U. after 22 cycles NFock= 21 Conv=0.92D-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=7.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.62D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.23D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.55D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.25D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.39D-08 Max=2.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.75D-09 Max=3.86D-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 -- -1.17075 -1.09763 -1.08659 -1.01514 -0.98906 Alpha occ. eigenvalues -- -0.90223 -0.84392 -0.77124 -0.74524 -0.71396 Alpha occ. eigenvalues -- -0.63189 -0.60980 -0.59085 -0.56360 -0.54290 Alpha occ. eigenvalues -- -0.53552 -0.52630 -0.51880 -0.50930 -0.49475 Alpha occ. eigenvalues -- -0.47936 -0.45263 -0.44076 -0.43221 -0.42634 Alpha occ. eigenvalues -- -0.39932 -0.37947 -0.34270 -0.31171 Alpha virt. eigenvalues -- -0.03271 -0.01008 0.02125 0.03364 0.04427 Alpha virt. eigenvalues -- 0.09413 0.10510 0.14154 0.14401 0.15883 Alpha virt. eigenvalues -- 0.16998 0.18425 0.19003 0.19544 0.20842 Alpha virt. eigenvalues -- 0.21002 0.21473 0.21619 0.21661 0.22458 Alpha virt. eigenvalues -- 0.22580 0.22743 0.23439 0.28719 0.29667 Alpha virt. eigenvalues -- 0.30217 0.30819 0.33844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.064897 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.237957 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.819526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.085823 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204639 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 0.828227 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857406 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839400 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.515792 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.123746 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856125 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 0.847189 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848026 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633446 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819945 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.609577 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852145 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 0.828678 Mulliken charges: 1 1 C -0.064897 2 C -0.237957 3 C 0.180474 4 C -0.127456 5 C -0.085823 6 C -0.204639 7 H 0.171773 8 H 0.142594 9 H 0.160600 10 C -0.515792 11 C -0.123746 12 H 0.143875 13 H 0.152811 14 H 0.151974 15 O -0.633446 16 S 1.180055 17 O -0.609577 18 H 0.147855 19 H 0.171322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077697 2 C -0.077357 3 C 0.180474 4 C -0.127456 5 C 0.058052 6 C -0.051828 10 C -0.172697 11 C 0.176084 15 O -0.633446 16 S 1.180055 17 O -0.609577 APT charges: 1 1 C -0.064897 2 C -0.237957 3 C 0.180474 4 C -0.127456 5 C -0.085823 6 C -0.204639 7 H 0.171773 8 H 0.142594 9 H 0.160600 10 C -0.515792 11 C -0.123746 12 H 0.143875 13 H 0.152811 14 H 0.151974 15 O -0.633446 16 S 1.180055 17 O -0.609577 18 H 0.147855 19 H 0.171322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077697 2 C -0.077357 3 C 0.180474 4 C -0.127456 5 C 0.058052 6 C -0.051828 10 C -0.172697 11 C 0.176084 15 O -0.633446 16 S 1.180055 17 O -0.609577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2629 Y= 1.2952 Z= 2.2751 Tot= 2.6311 N-N= 3.404091274790D+02 E-N=-6.093937113119D+02 KE=-3.438757316351D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.523 6.103 123.427 21.376 1.854 50.539 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 0.000008795 0.000001869 0.000012963 2 6 -0.000003829 -0.000017565 -0.000001271 3 6 -0.000034016 -0.000060055 -0.000006727 4 6 -0.000036935 0.000080389 -0.000022602 5 6 -0.000016613 0.000021017 -0.000019884 6 6 0.000019146 0.000007735 0.000004609 7 1 -0.000000233 0.000003720 -0.000019481 8 1 -0.000001310 0.000002056 0.000000577 9 1 -0.000003564 0.000012417 0.000000537 10 6 -0.000095500 -0.000058858 0.000238628 11 6 -0.002980994 0.001513662 0.001864548 12 1 0.000004372 -0.000012103 0.000006123 13 1 0.000000326 -0.000002439 -0.000000613 14 1 -0.000026397 0.000006094 -0.000031083 15 8 0.002978292 -0.001556763 -0.001819066 16 16 0.000122564 -0.000049528 -0.000184835 17 8 0.000023297 0.000067072 0.000019676 18 1 0.000040541 0.000022397 -0.000043262 19 1 0.000002058 0.000018882 0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980994 RMS 0.000718252 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 0.003450533 RMS 0.000417685 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 --- -0.02520 0.00491 0.00634 0.00835 0.01056 Eigenvalues --- 0.01414 0.01763 0.01934 0.02255 0.02306 Eigenvalues --- 0.02545 0.02577 0.02827 0.03042 0.03161 Eigenvalues --- 0.03403 0.05953 0.07026 0.08050 0.08532 Eigenvalues --- 0.09321 0.10340 0.10779 0.10937 0.11148 Eigenvalues --- 0.11249 0.13292 0.14756 0.14902 0.16453 Eigenvalues --- 0.18305 0.23104 0.25659 0.26242 0.26376 Eigenvalues --- 0.26828 0.27282 0.27463 0.27919 0.28038 Eigenvalues --- 0.30541 0.40000 0.41148 0.43641 0.45432 Eigenvalues --- 0.49241 0.58128 0.64624 0.68677 0.70977 Eigenvalues --- 0.81845 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70810 0.32362 -0.31044 -0.25800 0.24763 R18 A29 R19 D15 R7 1 -0.17780 -0.13081 0.12532 -0.10192 0.09942 RFO step: Lambda0=3.454819165D-04 Lambda=-1.44345104D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02134033 RMS(Int)= 0.00039169 Iteration 2 RMS(Cart)= 0.00045047 RMS(Int)= 0.00015298 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55568 -0.00002 0.00000 0.00321 0.00321 2.55889 R2 2.74137 -0.00001 0.00000 -0.00410 -0.00410 2.73726 R3 2.05976 0.00000 0.00000 0.00029 0.00029 2.06005 R4 2.76576 0.00000 0.00000 -0.00592 -0.00592 2.75984 R5 2.05905 -0.00001 0.00000 -0.00003 -0.00003 2.05902 R6 2.76899 0.00016 0.00000 -0.01043 -0.01042 2.75857 R7 2.58365 0.00004 0.00000 0.01399 0.01399 2.59763 R8 2.76233 0.00001 0.00000 -0.00445 -0.00445 2.75788 R9 2.57788 0.00008 0.00000 0.00908 0.00908 2.58696 R10 2.55534 -0.00002 0.00000 0.00275 0.00274 2.55808 R11 2.06058 -0.00001 0.00000 -0.00008 -0.00008 2.06050 R12 2.05565 0.00000 0.00000 -0.00001 -0.00001 2.05564 R13 2.04412 -0.00001 0.00000 0.00184 0.00184 2.04595 R14 2.04553 0.00001 0.00000 0.00245 0.00245 2.04798 R15 2.04912 -0.00016 0.00000 0.00048 0.00049 2.04961 R16 4.00151 0.00345 0.00000 -0.04266 -0.04266 3.95885 R17 2.04656 0.00004 0.00000 0.00070 0.00070 2.04726 R18 4.08049 0.00060 0.00000 -0.00313 -0.00313 4.07736 R19 2.72929 0.00000 0.00000 0.01574 0.01574 2.74503 R20 2.68774 -0.00007 0.00000 0.00735 0.00735 2.69510 A1 2.10889 0.00001 0.00000 -0.00025 -0.00025 2.10864 A2 2.12225 0.00000 0.00000 -0.00140 -0.00140 2.12085 A3 2.05204 -0.00001 0.00000 0.00164 0.00164 2.05368 A4 2.12393 0.00002 0.00000 -0.00177 -0.00176 2.12217 A5 2.11897 -0.00001 0.00000 -0.00080 -0.00081 2.11816 A6 2.04028 -0.00001 0.00000 0.00257 0.00257 2.04285 A7 2.04986 -0.00002 0.00000 0.00229 0.00227 2.05213 A8 2.10165 -0.00008 0.00000 0.00076 0.00072 2.10237 A9 2.12608 0.00011 0.00000 -0.00448 -0.00452 2.12156 A10 2.05884 -0.00003 0.00000 0.00237 0.00237 2.06121 A11 2.11519 0.00022 0.00000 -0.00355 -0.00357 2.11162 A12 2.10312 -0.00018 0.00000 0.00021 0.00019 2.10331 A13 2.12543 0.00002 0.00000 -0.00181 -0.00181 2.12362 A14 2.03926 -0.00001 0.00000 0.00234 0.00234 2.04160 A15 2.11846 -0.00001 0.00000 -0.00054 -0.00055 2.11791 A16 2.09911 0.00001 0.00000 -0.00098 -0.00098 2.09812 A17 2.05587 -0.00001 0.00000 0.00186 0.00186 2.05773 A18 2.12819 0.00000 0.00000 -0.00089 -0.00089 2.12731 A19 2.12607 0.00000 0.00000 -0.00826 -0.00905 2.11702 A20 2.15204 -0.00001 0.00000 -0.00851 -0.00930 2.14274 A21 1.96584 0.00001 0.00000 -0.00240 -0.00324 1.96260 A22 2.16627 -0.00001 0.00000 -0.00217 -0.00224 2.16403 A23 1.70101 0.00124 0.00000 0.00404 0.00404 1.70505 A24 2.13502 -0.00007 0.00000 -0.00262 -0.00265 2.13237 A25 1.97587 0.00011 0.00000 0.00291 0.00287 1.97874 A26 1.75195 -0.00047 0.00000 -0.00504 -0.00504 1.74691 A27 2.12512 0.00037 0.00000 -0.00708 -0.00712 2.11800 A28 1.99266 0.00035 0.00000 -0.00730 -0.00726 1.98540 A29 2.29939 -0.00005 0.00000 -0.02458 -0.02458 2.27482 D1 0.01315 -0.00002 0.00000 0.00189 0.00190 0.01505 D2 -3.13118 -0.00005 0.00000 0.00291 0.00291 -3.12827 D3 -3.13303 0.00001 0.00000 0.00104 0.00105 -3.13198 D4 0.00583 -0.00002 0.00000 0.00206 0.00206 0.00789 D5 -0.00068 0.00002 0.00000 -0.00082 -0.00082 -0.00150 D6 3.13472 0.00002 0.00000 -0.00210 -0.00210 3.13262 D7 -3.13787 -0.00001 0.00000 0.00000 0.00001 -3.13786 D8 -0.00246 -0.00001 0.00000 -0.00128 -0.00127 -0.00374 D9 -0.00464 -0.00002 0.00000 0.00136 0.00135 -0.00329 D10 -3.03475 -0.00011 0.00000 0.01584 0.01586 -3.01889 D11 3.13957 0.00001 0.00000 0.00039 0.00038 3.13995 D12 0.10945 -0.00008 0.00000 0.01488 0.01490 0.12435 D13 -0.01513 0.00006 0.00000 -0.00549 -0.00550 -0.02063 D14 -3.03942 0.00001 0.00000 0.00391 0.00390 -3.03552 D15 3.01332 0.00014 0.00000 -0.01983 -0.01982 2.99350 D16 -0.01096 0.00008 0.00000 -0.01043 -0.01042 -0.02139 D17 -0.03172 0.00005 0.00000 -0.01514 -0.01500 -0.04672 D18 -2.85394 0.00004 0.00000 0.06127 0.06116 -2.79279 D19 -3.05687 -0.00003 0.00000 -0.00047 -0.00036 -3.05723 D20 0.40409 -0.00004 0.00000 0.07594 0.07580 0.47989 D21 0.02796 -0.00007 0.00000 0.00675 0.00676 0.03472 D22 -3.12297 -0.00004 0.00000 0.00507 0.00508 -3.11790 D23 3.05309 0.00002 0.00000 -0.00284 -0.00286 3.05024 D24 -0.09784 0.00004 0.00000 -0.00453 -0.00454 -0.10238 D25 -0.33967 0.00053 0.00000 -0.04507 -0.04506 -0.38473 D26 1.05443 -0.00009 0.00000 -0.02153 -0.02152 1.03291 D27 2.92772 0.00018 0.00000 -0.02576 -0.02576 2.90196 D28 2.92219 0.00047 0.00000 -0.03557 -0.03557 2.88662 D29 -1.96690 -0.00016 0.00000 -0.01203 -0.01203 -1.97893 D30 -0.09361 0.00011 0.00000 -0.01626 -0.01627 -0.10988 D31 -0.02029 0.00003 0.00000 -0.00358 -0.00358 -0.02387 D32 3.12776 0.00002 0.00000 -0.00225 -0.00225 3.12551 D33 3.13107 0.00000 0.00000 -0.00183 -0.00184 3.12923 D34 -0.00407 0.00000 0.00000 -0.00051 -0.00051 -0.00458 D35 -0.70147 0.00010 0.00000 0.00215 0.00212 -0.69935 D36 -2.88155 -0.00009 0.00000 0.00510 0.00511 -2.87644 D37 1.78860 0.00013 0.00000 -0.00541 -0.00539 1.78322 D38 2.35137 -0.00009 0.00000 -0.00447 -0.00449 2.34688 Item Value Threshold Converged? Maximum Force 0.003451 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.082904 0.001800 NO RMS Displacement 0.021344 0.001200 NO Predicted change in Energy= 1.024754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516410 -1.169326 -0.251886 2 6 0 -1.437017 -1.401501 0.532084 3 6 0 -0.501893 -0.335572 0.881710 4 6 0 -0.768175 0.998023 0.351095 5 6 0 -1.931483 1.174623 -0.512271 6 6 0 -2.772499 0.150900 -0.789998 7 1 0 0.888904 -1.629693 1.881138 8 1 0 -3.218490 -1.963982 -0.504845 9 1 0 -1.229134 -2.393704 0.931481 10 6 0 0.660615 -0.622239 1.556945 11 6 0 0.125307 2.019482 0.530988 12 1 0 -2.100213 2.173034 -0.916754 13 1 0 -3.648720 0.282154 -1.421118 14 1 0 0.871092 2.041123 1.318206 15 8 0 1.765276 1.128332 -0.420378 16 16 0 2.060091 -0.284202 -0.253334 17 8 0 1.818821 -1.386973 -1.124933 18 1 0 0.062484 2.945897 -0.027116 19 1 0 1.219367 0.126051 2.106819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354106 0.000000 3 C 2.457329 1.460444 0.000000 4 C 2.849091 2.497563 1.459772 0.000000 5 C 2.429823 2.823400 2.503517 1.459408 0.000000 6 C 1.448497 2.437491 2.861278 2.457036 1.353679 7 H 4.044490 2.698505 2.146607 3.462923 4.641894 8 H 1.090129 2.136645 3.457477 3.938293 3.392239 9 H 2.134605 1.089588 2.183406 3.471764 3.912885 10 C 3.696575 2.461230 1.374608 2.474019 3.772180 11 C 4.214269 3.760848 2.462248 1.368960 2.456128 12 H 3.433168 3.913599 3.475947 2.182296 1.090368 13 H 2.180831 3.397252 3.948053 3.456985 2.138085 14 H 4.924160 4.218651 2.779263 2.170382 3.457730 15 O 4.862146 4.190694 2.996415 2.651514 3.698191 16 S 4.661310 3.754331 2.802628 3.163625 4.257684 17 O 4.427619 3.653272 3.243111 3.815680 4.582784 18 H 4.861715 4.632609 3.451453 2.151104 2.710847 19 H 4.604077 3.445225 2.162574 2.791635 4.229301 6 7 8 9 10 6 C 0.000000 7 H 4.869431 0.000000 8 H 2.180126 4.761864 0.000000 9 H 3.438092 2.443696 2.491030 0.000000 10 C 4.229913 1.082672 4.593333 2.664666 0.000000 11 C 3.692409 3.965156 5.303010 4.633694 2.884066 12 H 2.134727 5.587822 4.305243 5.002984 4.642728 13 H 1.087798 5.928751 2.463693 4.306894 5.315747 14 H 4.614458 3.713772 6.007418 4.922215 2.682312 15 O 4.656543 3.697527 5.865788 4.816508 2.862618 16 S 4.881725 2.781726 5.545118 4.083232 2.312988 17 O 4.853602 3.155966 5.108028 3.812135 3.019723 18 H 4.053532 5.025975 5.924519 5.576605 3.949507 19 H 4.932257 1.800770 5.557301 3.704827 1.083745 11 12 13 14 15 11 C 0.000000 12 H 2.659413 0.000000 13 H 4.590459 2.495533 0.000000 14 H 1.084608 3.720363 5.570150 0.000000 15 O 2.094933 4.034823 5.570355 2.157643 0.000000 16 S 3.108940 4.877116 5.854485 3.048047 1.452608 17 O 4.148975 5.298662 5.724309 4.314969 2.612666 18 H 1.083361 2.462931 4.776170 1.811727 2.521447 19 H 2.695420 4.934749 6.014065 2.100169 2.772960 16 17 18 19 16 S 0.000000 17 O 1.426183 0.000000 18 H 3.804621 4.802466 0.000000 19 H 2.538789 3.618398 3.720697 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 -2.513931 -1.170555 -0.228650 2 6 0 -1.424102 -1.402117 0.540931 3 6 0 -0.485825 -0.335343 0.879354 4 6 0 -0.760682 0.998423 0.353563 5 6 0 -1.935387 1.174380 -0.494365 6 6 0 -2.778677 0.149863 -0.762084 7 1 0 0.919524 -1.628663 1.859272 8 1 0 -3.218260 -1.965854 -0.473193 9 1 0 -1.209779 -2.394439 0.936611 10 6 0 0.685761 -0.621189 1.539071 11 6 0 0.133795 2.020837 0.522769 12 1 0 -2.110634 2.172965 -0.895636 13 1 0 -3.663230 0.280614 -1.381578 14 1 0 0.889770 2.042665 1.300201 15 8 0 1.762312 1.132672 -0.450801 16 16 0 2.061050 -0.279647 -0.289000 17 8 0 1.809797 -1.381886 -1.158448 18 1 0 0.062529 2.947706 -0.033563 19 1 0 1.250709 0.127279 2.082331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6606136 0.8133677 0.6902541 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 341.2591370835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-endo-TS-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000457 -0.004535 0.000279 Ang= 0.52 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) = -0.541422713974E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.000194787 0.000204479 -0.000182569 2 6 0.000260193 0.000166221 0.000242911 3 6 -0.001260396 0.000359910 -0.000669116 4 6 -0.000472090 -0.000775782 -0.000082480 5 6 0.000207681 0.000115290 0.000185525 6 6 -0.000067149 -0.000295800 0.000046181 7 1 -0.000091850 -0.000142556 0.000236168 8 1 0.000003639 -0.000003068 -0.000006956 9 1 0.000004669 -0.000007835 -0.000008640 10 6 0.001181070 -0.000191097 0.000019510 11 6 0.000940586 0.000154260 -0.000280028 12 1 0.000000585 0.000000623 -0.000003805 13 1 0.000000528 -0.000000690 -0.000006955 14 1 -0.000051622 0.000033688 0.000095400 15 8 -0.000619150 0.000978672 0.000223217 16 16 0.000295353 -0.000486742 0.000127785 17 8 -0.000048078 -0.000215433 -0.000186816 18 1 0.000001624 0.000016992 -0.000017692 19 1 -0.000090806 0.000088868 0.000268360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260396 RMS 0.000371580 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 0.001152827 RMS 0.000206498 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 --- -0.03240 0.00494 0.00633 0.00835 0.01056 Eigenvalues --- 0.01422 0.01780 0.01934 0.02263 0.02311 Eigenvalues --- 0.02553 0.02732 0.02829 0.03041 0.03159 Eigenvalues --- 0.03391 0.05952 0.07028 0.08047 0.08530 Eigenvalues --- 0.09318 0.10340 0.10779 0.10937 0.11148 Eigenvalues --- 0.11248 0.13300 0.14756 0.14901 0.16452 Eigenvalues --- 0.18305 0.23101 0.25657 0.26242 0.26376 Eigenvalues --- 0.26827 0.27281 0.27463 0.27918 0.28038 Eigenvalues --- 0.30520 0.39999 0.41139 0.43638 0.45412 Eigenvalues --- 0.49228 0.58084 0.64624 0.68654 0.70976 Eigenvalues --- 0.81627 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70236 0.32307 -0.30488 -0.25979 0.25239 R18 R19 A29 R7 D17 1 -0.16989 0.13447 -0.13357 0.11154 -0.10834 RFO step: Lambda0=2.164944029D-05 Lambda=-7.90294492D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00467214 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00018 0.00000 -0.00021 -0.00021 2.55868 R2 2.73726 -0.00023 0.00000 0.00033 0.00033 2.73759 R3 2.06005 0.00000 0.00000 -0.00004 -0.00004 2.06000 R4 2.75984 -0.00022 0.00000 0.00038 0.00038 2.76022 R5 2.05902 0.00000 0.00000 0.00002 0.00002 2.05904 R6 2.75857 -0.00027 0.00000 0.00125 0.00125 2.75982 R7 2.59763 0.00115 0.00000 -0.00093 -0.00093 2.59671 R8 2.75788 -0.00015 0.00000 0.00054 0.00054 2.75842 R9 2.58696 0.00069 0.00000 -0.00112 -0.00112 2.58584 R10 2.55808 0.00014 0.00000 -0.00023 -0.00023 2.55785 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05564 0.00000 0.00000 0.00004 0.00004 2.05568 R13 2.04595 0.00018 0.00000 0.00002 0.00002 2.04598 R14 2.04798 0.00015 0.00000 -0.00010 -0.00010 2.04788 R15 2.04961 0.00006 0.00000 -0.00014 -0.00014 2.04947 R16 3.95885 -0.00044 0.00000 0.01703 0.01703 3.97588 R17 2.04726 0.00002 0.00000 -0.00018 -0.00018 2.04707 R18 4.07736 -0.00005 0.00000 0.00467 0.00467 4.08203 R19 2.74503 0.00073 0.00000 -0.00183 -0.00183 2.74320 R20 2.69510 0.00029 0.00000 -0.00080 -0.00080 2.69430 A1 2.10864 -0.00005 0.00000 -0.00003 -0.00003 2.10861 A2 2.12085 0.00003 0.00000 0.00014 0.00014 2.12099 A3 2.05368 0.00003 0.00000 -0.00011 -0.00011 2.05357 A4 2.12217 0.00002 0.00000 0.00020 0.00020 2.12237 A5 2.11816 -0.00001 0.00000 -0.00001 -0.00001 2.11815 A6 2.04285 0.00000 0.00000 -0.00019 -0.00019 2.04266 A7 2.05213 0.00005 0.00000 -0.00012 -0.00012 2.05201 A8 2.10237 -0.00005 0.00000 -0.00015 -0.00016 2.10222 A9 2.12156 0.00001 0.00000 0.00065 0.00065 2.12221 A10 2.06121 0.00002 0.00000 -0.00039 -0.00039 2.06081 A11 2.11162 0.00010 0.00000 0.00098 0.00098 2.11259 A12 2.10331 -0.00012 0.00000 -0.00017 -0.00017 2.10314 A13 2.12362 0.00002 0.00000 0.00019 0.00019 2.12381 A14 2.04160 -0.00001 0.00000 -0.00023 -0.00024 2.04137 A15 2.11791 -0.00001 0.00000 0.00005 0.00005 2.11796 A16 2.09812 -0.00005 0.00000 0.00017 0.00017 2.09829 A17 2.05773 0.00002 0.00000 -0.00020 -0.00020 2.05754 A18 2.12731 0.00002 0.00000 0.00002 0.00002 2.12733 A19 2.11702 -0.00005 0.00000 0.00102 0.00101 2.11803 A20 2.14274 -0.00010 0.00000 0.00057 0.00056 2.14330 A21 1.96260 0.00001 0.00000 0.00063 0.00062 1.96322 A22 2.16403 -0.00008 0.00000 0.00008 0.00008 2.16411 A23 1.70505 0.00031 0.00000 -0.00061 -0.00061 1.70444 A24 2.13237 0.00000 0.00000 0.00065 0.00065 2.13302 A25 1.97874 0.00006 0.00000 -0.00014 -0.00015 1.97859 A26 1.74691 -0.00029 0.00000 0.00128 0.00128 1.74819 A27 2.11800 0.00030 0.00000 0.00048 0.00047 2.11848 A28 1.98540 0.00019 0.00000 0.00229 0.00229 1.98769 A29 2.27482 -0.00003 0.00000 0.00297 0.00297 2.27778 D1 0.01505 -0.00003 0.00000 -0.00037 -0.00037 0.01467 D2 -3.12827 -0.00003 0.00000 -0.00019 -0.00019 -3.12846 D3 -3.13198 -0.00001 0.00000 -0.00033 -0.00033 -3.13231 D4 0.00789 -0.00001 0.00000 -0.00015 -0.00015 0.00774 D5 -0.00150 0.00001 0.00000 -0.00011 -0.00011 -0.00161 D6 3.13262 0.00002 0.00000 0.00001 0.00001 3.13263 D7 -3.13786 -0.00001 0.00000 -0.00016 -0.00016 -3.13802 D8 -0.00374 0.00000 0.00000 -0.00004 -0.00004 -0.00378 D9 -0.00329 0.00001 0.00000 0.00037 0.00037 -0.00292 D10 -3.01889 -0.00007 0.00000 -0.00299 -0.00299 -3.02188 D11 3.13995 0.00001 0.00000 0.00020 0.00020 3.14015 D12 0.12435 -0.00007 0.00000 -0.00316 -0.00316 0.12119 D13 -0.02063 0.00003 0.00000 0.00009 0.00009 -0.02054 D14 -3.03552 -0.00003 0.00000 -0.00360 -0.00360 -3.03912 D15 2.99350 0.00010 0.00000 0.00343 0.00343 2.99693 D16 -0.02139 0.00004 0.00000 -0.00026 -0.00026 -0.02165 D17 -0.04672 -0.00016 0.00000 -0.00029 -0.00028 -0.04701 D18 -2.79279 0.00026 0.00000 -0.00733 -0.00733 -2.80012 D19 -3.05723 -0.00024 0.00000 -0.00372 -0.00372 -3.06095 D20 0.47989 0.00018 0.00000 -0.01077 -0.01077 0.46912 D21 0.03472 -0.00004 0.00000 -0.00057 -0.00057 0.03415 D22 -3.11790 -0.00003 0.00000 -0.00023 -0.00023 -3.11812 D23 3.05024 0.00003 0.00000 0.00319 0.00319 3.05342 D24 -0.10238 0.00005 0.00000 0.00353 0.00353 -0.09885 D25 -0.38473 -0.00010 0.00000 0.01008 0.01008 -0.37465 D26 1.03291 0.00029 0.00000 0.00343 0.00343 1.03634 D27 2.90196 0.00015 0.00000 0.00480 0.00480 2.90676 D28 2.88662 -0.00017 0.00000 0.00631 0.00631 2.89293 D29 -1.97893 0.00022 0.00000 -0.00034 -0.00034 -1.97927 D30 -0.10988 0.00008 0.00000 0.00103 0.00103 -0.10885 D31 -0.02387 0.00003 0.00000 0.00058 0.00058 -0.02328 D32 3.12551 0.00002 0.00000 0.00046 0.00046 3.12596 D33 3.12923 0.00001 0.00000 0.00023 0.00023 3.12946 D34 -0.00458 0.00000 0.00000 0.00010 0.00010 -0.00448 D35 -0.69935 0.00004 0.00000 0.00303 0.00303 -0.69631 D36 -2.87644 0.00002 0.00000 0.00216 0.00216 -2.87428 D37 1.78322 -0.00004 0.00000 -0.00244 -0.00244 1.78078 D38 2.34688 0.00005 0.00000 -0.00301 -0.00302 2.34386 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.017306 0.001800 NO RMS Displacement 0.004675 0.001200 NO Predicted change in Energy= 6.880297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517579 -1.169517 -0.251145 2 6 0 -1.438813 -1.401755 0.533475 3 6 0 -0.502706 -0.336270 0.882655 4 6 0 -0.767971 0.997755 0.350787 5 6 0 -1.931397 1.174134 -0.512948 6 6 0 -2.772614 0.150653 -0.790362 7 1 0 0.883456 -1.629676 1.889774 8 1 0 -3.220088 -1.963812 -0.503948 9 1 0 -1.231820 -2.393775 0.933820 10 6 0 0.657048 -0.623089 1.561556 11 6 0 0.123143 2.020082 0.532967 12 1 0 -2.099538 2.172379 -0.918097 13 1 0 -3.648497 0.281805 -1.422007 14 1 0 0.872218 2.039052 1.317020 15 8 0 1.771735 1.128707 -0.423165 16 16 0 2.066495 -0.283487 -0.261682 17 8 0 1.826391 -1.385326 -1.134091 18 1 0 0.058848 2.947985 -0.022302 19 1 0 1.219613 0.126583 2.105525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353994 0.000000 3 C 2.457543 1.460644 0.000000 4 C 2.849652 2.498210 1.460435 0.000000 5 C 2.429990 2.823623 2.504034 1.459694 0.000000 6 C 1.448671 2.437527 2.861566 2.457314 1.353558 7 H 4.045036 2.698968 2.146772 3.463969 4.643040 8 H 1.090106 2.136609 3.457706 3.938823 3.392272 9 H 2.134509 1.089599 2.183473 3.472400 3.913122 10 C 3.696312 2.460874 1.374118 2.474626 3.772747 11 C 4.214474 3.761472 2.462998 1.368367 2.455749 12 H 3.433345 3.913829 3.476479 2.182402 1.090372 13 H 2.180878 3.397204 3.948353 3.457284 2.138007 14 H 4.923899 4.218288 2.778712 2.169822 3.457907 15 O 4.869255 4.198335 3.004065 2.658243 3.704499 16 S 4.668929 3.764303 2.813021 3.170315 4.262738 17 O 4.438045 3.666416 3.254609 3.822911 4.588859 18 H 4.862527 4.633801 3.452625 2.150866 2.710785 19 H 4.604386 3.445923 2.162412 2.790795 4.228786 6 7 8 9 10 6 C 0.000000 7 H 4.870271 0.000000 8 H 2.180190 4.762418 0.000000 9 H 3.438163 2.443786 2.491035 0.000000 10 C 4.229985 1.082684 4.593041 2.664058 0.000000 11 C 3.692069 3.967333 5.303187 4.634516 2.886070 12 H 2.134649 5.589098 4.305256 5.003229 4.643499 13 H 1.087818 5.929608 2.463567 4.306853 5.315844 14 H 4.614315 3.713184 6.007147 4.921765 2.681993 15 O 4.662888 3.707749 5.872690 4.823964 2.872357 16 S 4.887223 2.800101 5.552490 4.094071 2.329392 17 O 4.860887 3.176884 5.118464 3.826994 3.035602 18 H 4.053660 5.029015 5.925297 5.578028 3.952090 19 H 4.931999 1.801109 5.557881 3.706025 1.083693 11 12 13 14 15 11 C 0.000000 12 H 2.658777 0.000000 13 H 4.590076 2.495490 0.000000 14 H 1.084533 3.720868 5.570193 0.000000 15 O 2.103946 4.039921 5.576185 2.160116 0.000000 16 S 3.116811 4.880368 5.858929 3.051686 1.451638 17 O 4.156553 5.302531 5.730325 4.317957 2.613190 18 H 1.083264 2.462243 4.776201 1.811495 2.530701 19 H 2.694536 4.933998 6.013824 2.097608 2.775494 16 17 18 19 16 S 0.000000 17 O 1.425761 0.000000 18 H 3.811872 4.810183 0.000000 19 H 2.547359 3.626177 3.719588 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 -2.516419 -1.170427 -0.231931 2 6 0 -1.429396 -1.401697 0.541499 3 6 0 -0.490795 -0.335330 0.881163 4 6 0 -0.762846 0.998500 0.352241 5 6 0 -1.935285 1.173838 -0.499435 6 6 0 -2.778303 0.149559 -0.768308 7 1 0 0.906950 -1.627491 1.873764 8 1 0 -3.220710 -1.965384 -0.477592 9 1 0 -1.217307 -2.393563 0.939551 10 6 0 0.676176 -0.621087 1.548036 11 6 0 0.129086 2.021686 0.525371 12 1 0 -2.108579 2.171968 -0.902691 13 1 0 -3.660778 0.279925 -1.390876 14 1 0 0.886181 2.041297 1.301666 15 8 0 1.768619 1.132068 -0.447822 16 16 0 2.066424 -0.279855 -0.289581 17 8 0 1.818433 -1.381818 -1.159622 18 1 0 0.058154 2.949596 -0.029077 19 1 0 1.243575 0.129072 2.086284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6567865 0.8101385 0.6886258 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 341.0203307411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-endo-TS-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000992 0.000009 Ang= 0.11 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) = -0.540829879185E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.000033071 -0.000037044 0.000031094 2 6 -0.000045621 -0.000031502 -0.000041294 3 6 0.000196934 -0.000069005 0.000095153 4 6 0.000095127 0.000161367 0.000005912 5 6 -0.000040741 -0.000019389 -0.000036064 6 6 0.000011824 0.000054334 -0.000009186 7 1 0.000028738 0.000025006 -0.000041991 8 1 -0.000001156 0.000000065 0.000000931 9 1 -0.000000748 0.000000979 0.000001208 10 6 -0.000176118 0.000031950 -0.000002535 11 6 -0.000206006 -0.000019659 0.000078250 12 1 -0.000000320 0.000000465 0.000000586 13 1 -0.000000331 0.000000125 0.000001088 14 1 0.000012872 -0.000007601 -0.000021290 15 8 0.000128954 -0.000185533 -0.000061565 16 16 -0.000072611 0.000088271 0.000014032 17 8 0.000005409 0.000032903 0.000033639 18 1 0.000003234 -0.000005240 0.000000031 19 1 0.000027490 -0.000020491 -0.000047998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206006 RMS 0.000067694 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 0.000154510 RMS 0.000047067 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 --- -0.03918 0.00513 0.00638 0.00841 0.01056 Eigenvalues --- 0.01421 0.01773 0.01934 0.02264 0.02315 Eigenvalues --- 0.02552 0.02753 0.02820 0.03043 0.03198 Eigenvalues --- 0.03415 0.05959 0.07027 0.08050 0.08534 Eigenvalues --- 0.09325 0.10341 0.10779 0.10937 0.11149 Eigenvalues --- 0.11249 0.13314 0.14756 0.14902 0.16454 Eigenvalues --- 0.18314 0.23097 0.25653 0.26242 0.26375 Eigenvalues --- 0.26827 0.27282 0.27463 0.27919 0.28038 Eigenvalues --- 0.30522 0.40000 0.41149 0.43640 0.45427 Eigenvalues --- 0.49239 0.58111 0.64624 0.68661 0.70976 Eigenvalues --- 0.81692 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.71399 0.31045 -0.30401 -0.26084 0.24427 R18 R19 A29 R7 D17 1 -0.17008 0.13737 -0.12793 0.11491 -0.10812 RFO step: Lambda0=4.956641292D-07 Lambda=-4.17543496D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109802 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55868 -0.00003 0.00000 0.00006 0.00006 2.55874 R2 2.73759 0.00005 0.00000 -0.00007 -0.00007 2.73752 R3 2.06000 0.00000 0.00000 0.00001 0.00001 2.06002 R4 2.76022 0.00004 0.00000 -0.00012 -0.00012 2.76010 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75982 0.00005 0.00000 -0.00021 -0.00021 2.75962 R7 2.59671 -0.00015 0.00000 0.00032 0.00032 2.59702 R8 2.75842 0.00003 0.00000 -0.00008 -0.00008 2.75834 R9 2.58584 -0.00015 0.00000 0.00016 0.00016 2.58600 R10 2.55785 -0.00002 0.00000 0.00004 0.00004 2.55790 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 2.04598 -0.00003 0.00000 0.00004 0.00004 2.04601 R14 2.04788 -0.00002 0.00000 0.00006 0.00006 2.04794 R15 2.04947 -0.00001 0.00000 0.00001 0.00001 2.04948 R16 3.97588 0.00007 0.00000 -0.00179 -0.00179 3.97409 R17 2.04707 0.00000 0.00000 0.00003 0.00003 2.04710 R18 4.08203 0.00001 0.00000 -0.00053 -0.00053 4.08150 R19 2.74320 -0.00013 0.00000 0.00038 0.00038 2.74358 R20 2.69430 -0.00005 0.00000 0.00022 0.00022 2.69452 A1 2.10861 0.00001 0.00000 0.00001 0.00001 2.10862 A2 2.12099 -0.00001 0.00000 -0.00003 -0.00003 2.12096 A3 2.05357 -0.00001 0.00000 0.00002 0.00002 2.05359 A4 2.12237 -0.00001 0.00000 -0.00005 -0.00005 2.12232 A5 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11815 A6 2.04266 0.00000 0.00000 0.00005 0.00005 2.04272 A7 2.05201 -0.00001 0.00000 0.00005 0.00005 2.05205 A8 2.10222 0.00002 0.00000 0.00004 0.00004 2.10225 A9 2.12221 -0.00002 0.00000 -0.00015 -0.00015 2.12206 A10 2.06081 0.00000 0.00000 0.00006 0.00006 2.06087 A11 2.11259 -0.00005 0.00000 -0.00016 -0.00016 2.11243 A12 2.10314 0.00005 0.00000 0.00005 0.00005 2.10319 A13 2.12381 -0.00001 0.00000 -0.00004 -0.00004 2.12376 A14 2.04137 0.00000 0.00000 0.00004 0.00004 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09829 0.00001 0.00000 -0.00002 -0.00002 2.09827 A17 2.05754 0.00000 0.00000 0.00003 0.00003 2.05757 A18 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.11803 0.00002 0.00000 -0.00018 -0.00018 2.11786 A20 2.14330 0.00003 0.00000 -0.00012 -0.00012 2.14318 A21 1.96322 -0.00002 0.00000 -0.00022 -0.00022 1.96300 A22 2.16411 0.00003 0.00000 0.00004 0.00004 2.16415 A23 1.70444 -0.00015 0.00000 -0.00022 -0.00022 1.70422 A24 2.13302 0.00000 0.00000 -0.00010 -0.00010 2.13292 A25 1.97859 -0.00002 0.00000 0.00001 0.00001 1.97860 A26 1.74819 0.00012 0.00000 0.00009 0.00009 1.74828 A27 2.11848 -0.00013 0.00000 -0.00034 -0.00034 2.11814 A28 1.98769 -0.00009 0.00000 -0.00075 -0.00075 1.98694 A29 2.27778 0.00001 0.00000 -0.00067 -0.00067 2.27712 D1 0.01467 0.00001 0.00000 0.00007 0.00007 0.01474 D2 -3.12846 0.00001 0.00000 0.00009 0.00009 -3.12837 D3 -3.13231 0.00000 0.00000 0.00005 0.00005 -3.13226 D4 0.00774 0.00001 0.00000 0.00007 0.00007 0.00781 D5 -0.00161 -0.00001 0.00000 0.00007 0.00007 -0.00154 D6 3.13263 -0.00001 0.00000 0.00003 0.00003 3.13266 D7 -3.13802 0.00000 0.00000 0.00009 0.00009 -3.13793 D8 -0.00378 0.00000 0.00000 0.00005 0.00005 -0.00373 D9 -0.00292 0.00000 0.00000 -0.00018 -0.00018 -0.00310 D10 -3.02188 0.00003 0.00000 0.00039 0.00039 -3.02149 D11 3.14015 0.00000 0.00000 -0.00020 -0.00020 3.13995 D12 0.12119 0.00002 0.00000 0.00037 0.00037 0.12156 D13 -0.02054 -0.00001 0.00000 0.00015 0.00015 -0.02038 D14 -3.03912 0.00001 0.00000 0.00068 0.00068 -3.03844 D15 2.99693 -0.00004 0.00000 -0.00041 -0.00041 2.99652 D16 -0.02165 -0.00002 0.00000 0.00012 0.00012 -0.02153 D17 -0.04701 0.00003 0.00000 -0.00015 -0.00015 -0.04716 D18 -2.80012 -0.00006 0.00000 0.00152 0.00152 -2.79860 D19 -3.06095 0.00006 0.00000 0.00042 0.00042 -3.06053 D20 0.46912 -0.00003 0.00000 0.00210 0.00210 0.47122 D21 0.03415 0.00002 0.00000 -0.00002 -0.00002 0.03413 D22 -3.11812 0.00001 0.00000 -0.00005 -0.00005 -3.11817 D23 3.05342 -0.00001 0.00000 -0.00056 -0.00056 3.05286 D24 -0.09885 -0.00002 0.00000 -0.00058 -0.00058 -0.09943 D25 -0.37465 0.00002 0.00000 -0.00125 -0.00125 -0.37590 D26 1.03634 -0.00011 0.00000 -0.00077 -0.00077 1.03558 D27 2.90676 -0.00007 0.00000 -0.00085 -0.00085 2.90591 D28 2.89293 0.00004 0.00000 -0.00072 -0.00072 2.89221 D29 -1.97927 -0.00009 0.00000 -0.00023 -0.00023 -1.97950 D30 -0.10885 -0.00004 0.00000 -0.00031 -0.00031 -0.10916 D31 -0.02328 -0.00001 0.00000 -0.00009 -0.00009 -0.02337 D32 3.12596 -0.00001 0.00000 -0.00005 -0.00005 3.12591 D33 3.12946 0.00000 0.00000 -0.00007 -0.00007 3.12939 D34 -0.00448 0.00000 0.00000 -0.00003 -0.00003 -0.00451 D35 -0.69631 -0.00002 0.00000 -0.00100 -0.00100 -0.69732 D36 -2.87428 -0.00001 0.00000 -0.00085 -0.00085 -2.87513 D37 1.78078 0.00001 0.00000 0.00071 0.00071 1.78149 D38 2.34386 -0.00002 0.00000 0.00059 0.00059 2.34445 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004795 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy= 3.906377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517233 -1.169460 -0.251465 2 6 0 -1.438243 -1.401678 0.532908 3 6 0 -0.502467 -0.336049 0.882277 4 6 0 -0.768066 0.997945 0.350798 5 6 0 -1.931625 1.174373 -0.512675 6 6 0 -2.772703 0.150779 -0.790211 7 1 0 0.884666 -1.629490 1.888143 8 1 0 -3.219560 -1.963885 -0.504392 9 1 0 -1.230889 -2.393794 0.932833 10 6 0 0.657873 -0.622764 1.560558 11 6 0 0.123354 2.020176 0.532656 12 1 0 -2.100043 2.172694 -0.917523 13 1 0 -3.648743 0.281943 -1.421636 14 1 0 0.872201 2.039437 1.316929 15 8 0 1.770696 1.128155 -0.422945 16 16 0 2.065233 -0.284091 -0.259698 17 8 0 1.824721 -1.386428 -1.131554 18 1 0 0.059212 2.947880 -0.022991 19 1 0 1.219543 0.126685 2.105821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457484 1.460583 0.000000 4 C 2.849553 2.498098 1.460326 0.000000 5 C 2.429963 2.823599 2.503949 1.459652 0.000000 6 C 1.448636 2.437530 2.861501 2.457267 1.353581 7 H 4.045055 2.698976 2.146834 3.463866 4.642960 8 H 1.090113 2.136623 3.457643 3.938732 3.392272 9 H 2.134534 1.089600 2.183453 3.472299 3.913098 10 C 3.696431 2.460990 1.374285 2.474574 3.772730 11 C 4.214419 3.761339 2.462860 1.368451 2.455818 12 H 3.433318 3.913804 3.476394 2.182392 1.090372 13 H 2.180868 3.397224 3.948288 3.457236 2.138021 14 H 4.923936 4.218308 2.778771 2.169929 3.457923 15 O 4.867728 4.196546 3.002460 2.657244 3.703696 16 S 4.667220 3.761857 2.810674 3.169212 4.262157 17 O 4.435560 3.663004 3.251863 3.821668 4.588120 18 H 4.862383 4.633579 3.452417 2.150896 2.710821 19 H 4.604377 3.445835 2.162522 2.791019 4.228952 6 7 8 9 10 6 C 0.000000 7 H 4.870245 0.000000 8 H 2.180179 4.762428 0.000000 9 H 3.438157 2.443840 2.491034 0.000000 10 C 4.230051 1.082703 4.593159 2.664208 0.000000 11 C 3.692122 3.966989 5.303139 4.634355 2.885727 12 H 2.134670 5.588994 4.305262 5.003204 4.643443 13 H 1.087818 5.929588 2.463591 4.306867 5.315911 14 H 4.614368 3.713148 6.007188 4.921794 2.681903 15 O 4.661826 3.705507 5.871116 4.822009 2.870257 16 S 4.886326 2.795900 5.550732 4.091137 2.325659 17 O 4.859612 3.171963 5.115814 3.822726 3.031861 18 H 4.053658 5.028532 5.925161 5.577763 3.951648 19 H 4.932100 1.801022 5.557818 3.705851 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658905 0.000000 13 H 4.590145 2.495504 0.000000 14 H 1.084540 3.720856 5.570230 0.000000 15 O 2.103000 4.039590 5.575282 2.159835 0.000000 16 S 3.115824 4.880374 5.858328 3.050878 1.451840 17 O 4.155622 5.302540 5.729434 4.317281 2.613077 18 H 1.083279 2.462415 4.776229 1.811520 2.529929 19 H 2.694770 4.934208 6.013923 2.098003 2.775134 16 17 18 19 16 S 0.000000 17 O 1.425878 0.000000 18 H 3.811271 4.809590 0.000000 19 H 2.545508 3.624410 3.719859 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 -2.515524 -1.171022 -0.231065 2 6 0 -1.427701 -1.401928 0.541404 3 6 0 -0.489553 -0.335116 0.880659 4 6 0 -0.762710 0.998599 0.352321 5 6 0 -1.935891 1.173614 -0.498326 6 6 0 -2.778614 0.148953 -0.766783 7 1 0 0.910216 -1.626868 1.871073 8 1 0 -3.219536 -1.966336 -0.476400 9 1 0 -1.214675 -2.393823 0.938886 10 6 0 0.678524 -0.620397 1.546143 11 6 0 0.129306 2.021976 0.524554 12 1 0 -2.110045 2.171767 -0.901156 13 1 0 -3.661691 0.279050 -1.388552 14 1 0 0.886675 2.042116 1.300577 15 8 0 1.767248 1.132250 -0.449172 16 16 0 2.065410 -0.279629 -0.289372 17 8 0 1.816808 -1.382164 -1.158705 18 1 0 0.057862 2.949671 -0.030220 19 1 0 1.245151 0.129717 2.085332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575519 0.8108167 0.6889019 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 341.0660603497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-endo-TS-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 -0.000227 -0.000100 Ang= 0.03 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) = -0.540824885110E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000001458 0.000001647 -0.000002189 2 6 0.000002649 0.000001915 0.000002747 3 6 -0.000018641 0.000003996 -0.000004601 4 6 -0.000003433 -0.000002538 0.000003342 5 6 0.000001730 0.000000740 0.000000340 6 6 -0.000000217 -0.000002131 0.000000198 7 1 -0.000002222 -0.000003029 0.000004503 8 1 -0.000000020 -0.000000101 0.000000014 9 1 -0.000000206 -0.000000114 0.000000277 10 6 0.000016269 -0.000003515 -0.000001252 11 6 0.000007799 -0.000003564 -0.000005059 12 1 -0.000000285 0.000000115 0.000000284 13 1 -0.000000096 0.000000070 0.000000007 14 1 -0.000001095 0.000000970 0.000000498 15 8 -0.000006669 0.000008691 0.000002619 16 16 0.000007128 0.000000347 -0.000001875 17 8 0.000000465 -0.000003941 -0.000005466 18 1 0.000001456 -0.000000933 -0.000001364 19 1 -0.000003155 0.000001375 0.000006977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018641 RMS 0.000004506 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 0.000027298 RMS 0.000006063 Search for a saddle point. Step number 4 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 4 ITU= 0 0 0 0 Eigenvalues --- -0.04138 0.00464 0.00629 0.00839 0.01055 Eigenvalues --- 0.01415 0.01753 0.01938 0.02258 0.02314 Eigenvalues --- 0.02544 0.02647 0.02821 0.03043 0.03196 Eigenvalues --- 0.03428 0.05962 0.07031 0.08051 0.08535 Eigenvalues --- 0.09332 0.10341 0.10779 0.10937 0.11149 Eigenvalues --- 0.11249 0.13312 0.14756 0.14902 0.16456 Eigenvalues --- 0.18320 0.23115 0.25671 0.26242 0.26378 Eigenvalues --- 0.26827 0.27282 0.27463 0.27921 0.28038 Eigenvalues --- 0.30531 0.40002 0.41174 0.43687 0.45437 Eigenvalues --- 0.49278 0.58254 0.64624 0.68678 0.70981 Eigenvalues --- 0.81972 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.72208 -0.30475 0.30457 -0.25617 0.23782 R18 R19 A29 R7 D17 1 -0.17693 0.13369 -0.12260 0.11381 -0.10292 RFO step: Lambda0=5.281374817D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013364 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00002 0.00002 2.75964 R7 2.59702 0.00002 0.00000 -0.00002 -0.00002 2.59700 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00001 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 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 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 -0.00001 -0.00001 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97409 0.00000 0.00000 0.00006 0.00006 3.97416 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08150 0.00000 0.00000 0.00004 0.00004 4.08154 R19 2.74358 0.00000 0.00000 -0.00004 -0.00004 2.74354 R20 2.69452 0.00001 0.00000 -0.00002 -0.00002 2.69450 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 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A9 2.12206 0.00001 0.00000 0.00002 0.00002 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06086 A11 2.11243 0.00001 0.00000 0.00002 0.00002 2.11244 A12 2.10319 -0.00001 0.00000 -0.00001 -0.00001 2.10317 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 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 2.11786 0.00000 0.00000 0.00001 0.00001 2.11787 A20 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A21 1.96300 0.00000 0.00000 0.00001 0.00001 1.96301 A22 2.16415 0.00000 0.00000 0.00000 0.00000 2.16416 A23 1.70422 0.00003 0.00000 0.00007 0.00007 1.70429 A24 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A25 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A26 1.74828 -0.00002 0.00000 -0.00011 -0.00011 1.74817 A27 2.11814 0.00002 0.00000 0.00004 0.00004 2.11818 A28 1.98694 0.00001 0.00000 0.00003 0.00003 1.98696 A29 2.27712 0.00000 0.00000 0.00005 0.00005 2.27717 D1 0.01474 0.00000 0.00000 -0.00003 -0.00003 0.01471 D2 -3.12837 0.00000 0.00000 -0.00004 -0.00004 -3.12841 D3 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D4 0.00781 0.00000 0.00000 -0.00002 -0.00002 0.00779 D5 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D6 3.13266 0.00000 0.00000 0.00002 0.00002 3.13268 D7 -3.13793 0.00000 0.00000 -0.00002 -0.00002 -3.13794 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00372 D9 -0.00310 0.00000 0.00000 0.00003 0.00003 -0.00307 D10 -3.02149 0.00000 0.00000 0.00003 0.00003 -3.02147 D11 3.13995 0.00000 0.00000 0.00004 0.00004 3.13999 D12 0.12156 0.00000 0.00000 0.00004 0.00004 0.12159 D13 -0.02038 0.00000 0.00000 -0.00001 -0.00001 -0.02039 D14 -3.03844 0.00000 0.00000 0.00002 0.00002 -3.03842 D15 2.99652 0.00000 0.00000 -0.00001 -0.00001 2.99652 D16 -0.02153 0.00000 0.00000 0.00002 0.00002 -0.02151 D17 -0.04716 0.00000 0.00000 0.00001 0.00001 -0.04715 D18 -2.79860 0.00001 0.00000 -0.00006 -0.00006 -2.79866 D19 -3.06053 -0.00001 0.00000 0.00000 0.00000 -3.06052 D20 0.47122 0.00000 0.00000 -0.00006 -0.00006 0.47115 D21 0.03413 0.00000 0.00000 -0.00002 -0.00002 0.03411 D22 -3.11817 0.00000 0.00000 -0.00003 -0.00003 -3.11820 D23 3.05286 0.00000 0.00000 -0.00005 -0.00005 3.05282 D24 -0.09943 0.00000 0.00000 -0.00005 -0.00005 -0.09949 D25 -0.37590 0.00000 0.00000 0.00002 0.00002 -0.37588 D26 1.03558 0.00002 0.00000 0.00006 0.00006 1.03563 D27 2.90591 0.00001 0.00000 -0.00003 -0.00003 2.90589 D28 2.89221 0.00000 0.00000 0.00004 0.00004 2.89226 D29 -1.97950 0.00001 0.00000 0.00009 0.00009 -1.97941 D30 -0.10916 0.00001 0.00000 0.00000 0.00000 -0.10916 D31 -0.02337 0.00000 0.00000 0.00003 0.00003 -0.02335 D32 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D33 3.12939 0.00000 0.00000 0.00004 0.00004 3.12943 D34 -0.00451 0.00000 0.00000 0.00002 0.00002 -0.00449 D35 -0.69732 0.00000 0.00000 -0.00001 -0.00001 -0.69733 D36 -2.87513 0.00000 0.00000 -0.00001 -0.00001 -2.87515 D37 1.78149 0.00000 0.00000 0.00015 0.00015 1.78164 D38 2.34445 0.00000 0.00000 0.00015 0.00015 2.34460 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-3.307897D-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) 1.3685 -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) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.103 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.039 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4502 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0792 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0332 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5037 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3443 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7954 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4717 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9969 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6447 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2072 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3655 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1692 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3604 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.843 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4691 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8447 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2425 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4652 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4475 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0882 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4882 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7899 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2134 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1777 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1188 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9059 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9648 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1679 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0897 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6882 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2336 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.702 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3479 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3553 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9988 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.658 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9162 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6971 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5376 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3341 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4966 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7116 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4167 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2542 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3393 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1016 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3009 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2582 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.9533 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.7329 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 102.072 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 134.3271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517233 -1.169460 -0.251465 2 6 0 -1.438243 -1.401678 0.532908 3 6 0 -0.502467 -0.336049 0.882277 4 6 0 -0.768066 0.997945 0.350798 5 6 0 -1.931625 1.174373 -0.512675 6 6 0 -2.772703 0.150779 -0.790211 7 1 0 0.884666 -1.629490 1.888143 8 1 0 -3.219560 -1.963885 -0.504392 9 1 0 -1.230889 -2.393794 0.932833 10 6 0 0.657873 -0.622764 1.560558 11 6 0 0.123354 2.020176 0.532656 12 1 0 -2.100043 2.172694 -0.917523 13 1 0 -3.648743 0.281943 -1.421636 14 1 0 0.872201 2.039437 1.316929 15 8 0 1.770696 1.128155 -0.422945 16 16 0 2.065233 -0.284091 -0.259698 17 8 0 1.824721 -1.386428 -1.131554 18 1 0 0.059212 2.947880 -0.022991 19 1 0 1.219543 0.126685 2.105821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457484 1.460583 0.000000 4 C 2.849553 2.498098 1.460326 0.000000 5 C 2.429963 2.823599 2.503949 1.459652 0.000000 6 C 1.448636 2.437530 2.861501 2.457267 1.353581 7 H 4.045055 2.698976 2.146834 3.463866 4.642960 8 H 1.090113 2.136623 3.457643 3.938732 3.392272 9 H 2.134534 1.089600 2.183453 3.472299 3.913098 10 C 3.696431 2.460990 1.374285 2.474574 3.772730 11 C 4.214419 3.761339 2.462860 1.368451 2.455818 12 H 3.433318 3.913804 3.476394 2.182392 1.090372 13 H 2.180868 3.397224 3.948288 3.457236 2.138021 14 H 4.923936 4.218308 2.778771 2.169929 3.457923 15 O 4.867728 4.196546 3.002460 2.657244 3.703696 16 S 4.667220 3.761857 2.810674 3.169212 4.262157 17 O 4.435560 3.663004 3.251863 3.821668 4.588120 18 H 4.862383 4.633579 3.452417 2.150896 2.710821 19 H 4.604377 3.445835 2.162522 2.791019 4.228952 6 7 8 9 10 6 C 0.000000 7 H 4.870245 0.000000 8 H 2.180179 4.762428 0.000000 9 H 3.438157 2.443840 2.491034 0.000000 10 C 4.230051 1.082703 4.593159 2.664208 0.000000 11 C 3.692122 3.966989 5.303139 4.634355 2.885727 12 H 2.134670 5.588994 4.305262 5.003204 4.643443 13 H 1.087818 5.929588 2.463591 4.306867 5.315911 14 H 4.614368 3.713148 6.007188 4.921794 2.681903 15 O 4.661826 3.705507 5.871116 4.822009 2.870257 16 S 4.886326 2.795900 5.550732 4.091137 2.325659 17 O 4.859612 3.171963 5.115814 3.822726 3.031861 18 H 4.053658 5.028532 5.925161 5.577763 3.951648 19 H 4.932100 1.801022 5.557818 3.705851 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658905 0.000000 13 H 4.590145 2.495504 0.000000 14 H 1.084540 3.720856 5.570230 0.000000 15 O 2.103000 4.039590 5.575282 2.159835 0.000000 16 S 3.115824 4.880374 5.858328 3.050878 1.451840 17 O 4.155622 5.302540 5.729434 4.317281 2.613077 18 H 1.083279 2.462415 4.776229 1.811520 2.529929 19 H 2.694770 4.934208 6.013923 2.098003 2.775134 16 17 18 19 16 S 0.000000 17 O 1.425878 0.000000 18 H 3.811271 4.809590 0.000000 19 H 2.545508 3.624410 3.719859 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 -2.515524 -1.171022 -0.231065 2 6 0 -1.427701 -1.401928 0.541404 3 6 0 -0.489553 -0.335116 0.880659 4 6 0 -0.762710 0.998599 0.352321 5 6 0 -1.935891 1.173614 -0.498326 6 6 0 -2.778614 0.148953 -0.766783 7 1 0 0.910216 -1.626868 1.871073 8 1 0 -3.219536 -1.966336 -0.476400 9 1 0 -1.214675 -2.393823 0.938886 10 6 0 0.678524 -0.620397 1.546143 11 6 0 0.129306 2.021976 0.524554 12 1 0 -2.110045 2.171767 -0.901156 13 1 0 -3.661691 0.279050 -1.388552 14 1 0 0.886675 2.042116 1.300577 15 8 0 1.767248 1.132250 -0.449172 16 16 0 2.065410 -0.279629 -0.289372 17 8 0 1.816808 -1.382164 -1.158705 18 1 0 0.057862 2.949671 -0.030220 19 1 0 1.245151 0.129717 2.085332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575519 0.8108167 0.6889019 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058288 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141910 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209053 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 0.826401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838212 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529636 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856481 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848861 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645481 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808443 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852583 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 0.826666 Mulliken charges: 1 1 C -0.058288 2 C -0.243016 3 C 0.191568 4 C -0.141910 5 C -0.079277 6 C -0.209053 7 H 0.173599 8 H 0.142549 9 H 0.161788 10 C -0.529636 11 C -0.101475 12 H 0.143519 13 H 0.153604 14 H 0.151139 15 O -0.645481 16 S 1.191557 17 O -0.621935 18 H 0.147417 19 H 0.173334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081229 3 C 0.191568 4 C -0.141910 5 C 0.064241 6 C -0.055449 10 C -0.182703 11 C 0.197080 15 O -0.645481 16 S 1.191557 17 O -0.621935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3979 Z= 2.4961 Tot= 2.8937 N-N= 3.410660603497D+02 E-N=-6.107121936558D+02 KE=-3.438858266495D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|HJK114|22-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.5172330446,-1.1694603453,-0 .2514654005|C,-1.4382433263,-1.4016784591,0.5329076024|C,-0.5024674383 ,-0.3360487138,0.882277095|C,-0.7680661697,0.9979451711,0.350798385|C, -1.9316251868,1.1743730096,-0.512675476|C,-2.7727031368,0.1507794921,- 0.7902109046|H,0.8846664388,-1.6294902687,1.8881426806|H,-3.2195602591 ,-1.9638853431,-0.5043917378|H,-1.2308894859,-2.3937936007,0.932833499 8|C,0.6578725523,-0.6227638479,1.5605575215|C,0.123353985,2.0201757957 ,0.5326561884|H,-2.1000432331,2.1726936441,-0.9175231919|H,-3.64874269 94,0.2819425742,-1.421636459|H,0.8722012111,2.0394371871,1.31692874|O, 1.7706955812,1.128154895,-0.422944928|S,2.0652326304,-0.2840906537,-0. 2596978069|O,1.8247205258,-1.3864283067,-1.1315536632|H,0.0592121769,2 .947880278,-0.0229914804|H,1.2195428784,0.1266854922,2.1058213356||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=5.934e-009|RMSF=4.5 06e-006|Dipole=-0.1807785,0.5503591,0.9800545|PG=C01 [X(C8H8O2S1)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:09:36 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-endo-TS-PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5172330446,-1.1694603453,-0.2514654005 C,0,-1.4382433263,-1.4016784591,0.5329076024 C,0,-0.5024674383,-0.3360487138,0.882277095 C,0,-0.7680661697,0.9979451711,0.350798385 C,0,-1.9316251868,1.1743730096,-0.512675476 C,0,-2.7727031368,0.1507794921,-0.7902109046 H,0,0.8846664388,-1.6294902687,1.8881426806 H,0,-3.2195602591,-1.9638853431,-0.5043917378 H,0,-1.2308894859,-2.3937936007,0.9328334998 C,0,0.6578725523,-0.6227638479,1.5605575215 C,0,0.123353985,2.0201757957,0.5326561884 H,0,-2.1000432331,2.1726936441,-0.9175231919 H,0,-3.6487426994,0.2819425742,-1.421636459 H,0,0.8722012111,2.0394371871,1.31692874 O,0,1.7706955812,1.128154895,-0.422944928 S,0,2.0652326304,-0.2840906537,-0.2596978069 O,0,1.8247205258,-1.3864283067,-1.1315536632 H,0,0.0592121769,2.947880278,-0.0229914804 H,0,1.2195428784,0.1266854922,2.1058213356 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) 1.3685 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) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.103 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.039 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4502 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5854 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0792 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0332 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5037 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9643 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3443 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7954 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4717 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9969 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6447 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2072 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3655 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.1692 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3604 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 113.843 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4691 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8447 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2425 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4652 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4475 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0882 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4882 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7899 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2134 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1777 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1188 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9059 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9648 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1679 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0897 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6882 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2336 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.702 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3479 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3553 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.9988 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9554 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.658 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9162 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6971 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5376 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.3341 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4966 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7116 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.4167 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2542 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3393 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1016 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3009 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2582 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -39.9533 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -164.7329 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 102.072 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 134.3271 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 -2.517233 -1.169460 -0.251465 2 6 0 -1.438243 -1.401678 0.532908 3 6 0 -0.502467 -0.336049 0.882277 4 6 0 -0.768066 0.997945 0.350798 5 6 0 -1.931625 1.174373 -0.512675 6 6 0 -2.772703 0.150779 -0.790211 7 1 0 0.884666 -1.629490 1.888143 8 1 0 -3.219560 -1.963885 -0.504392 9 1 0 -1.230889 -2.393794 0.932833 10 6 0 0.657873 -0.622764 1.560558 11 6 0 0.123354 2.020176 0.532656 12 1 0 -2.100043 2.172694 -0.917523 13 1 0 -3.648743 0.281943 -1.421636 14 1 0 0.872201 2.039437 1.316929 15 8 0 1.770696 1.128155 -0.422945 16 16 0 2.065233 -0.284091 -0.259698 17 8 0 1.824721 -1.386428 -1.131554 18 1 0 0.059212 2.947880 -0.022991 19 1 0 1.219543 0.126685 2.105821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457484 1.460583 0.000000 4 C 2.849553 2.498098 1.460326 0.000000 5 C 2.429963 2.823599 2.503949 1.459652 0.000000 6 C 1.448636 2.437530 2.861501 2.457267 1.353581 7 H 4.045055 2.698976 2.146834 3.463866 4.642960 8 H 1.090113 2.136623 3.457643 3.938732 3.392272 9 H 2.134534 1.089600 2.183453 3.472299 3.913098 10 C 3.696431 2.460990 1.374285 2.474574 3.772730 11 C 4.214419 3.761339 2.462860 1.368451 2.455818 12 H 3.433318 3.913804 3.476394 2.182392 1.090372 13 H 2.180868 3.397224 3.948288 3.457236 2.138021 14 H 4.923936 4.218308 2.778771 2.169929 3.457923 15 O 4.867728 4.196546 3.002460 2.657244 3.703696 16 S 4.667220 3.761857 2.810674 3.169212 4.262157 17 O 4.435560 3.663004 3.251863 3.821668 4.588120 18 H 4.862383 4.633579 3.452417 2.150896 2.710821 19 H 4.604377 3.445835 2.162522 2.791019 4.228952 6 7 8 9 10 6 C 0.000000 7 H 4.870245 0.000000 8 H 2.180179 4.762428 0.000000 9 H 3.438157 2.443840 2.491034 0.000000 10 C 4.230051 1.082703 4.593159 2.664208 0.000000 11 C 3.692122 3.966989 5.303139 4.634355 2.885727 12 H 2.134670 5.588994 4.305262 5.003204 4.643443 13 H 1.087818 5.929588 2.463591 4.306867 5.315911 14 H 4.614368 3.713148 6.007188 4.921794 2.681903 15 O 4.661826 3.705507 5.871116 4.822009 2.870257 16 S 4.886326 2.795900 5.550732 4.091137 2.325659 17 O 4.859612 3.171963 5.115814 3.822726 3.031861 18 H 4.053658 5.028532 5.925161 5.577763 3.951648 19 H 4.932100 1.801022 5.557818 3.705851 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658905 0.000000 13 H 4.590145 2.495504 0.000000 14 H 1.084540 3.720856 5.570230 0.000000 15 O 2.103000 4.039590 5.575282 2.159835 0.000000 16 S 3.115824 4.880374 5.858328 3.050878 1.451840 17 O 4.155622 5.302540 5.729434 4.317281 2.613077 18 H 1.083279 2.462415 4.776229 1.811520 2.529929 19 H 2.694770 4.934208 6.013923 2.098003 2.775134 16 17 18 19 16 S 0.000000 17 O 1.425878 0.000000 18 H 3.811271 4.809590 0.000000 19 H 2.545508 3.624410 3.719859 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 -2.515524 -1.171022 -0.231065 2 6 0 -1.427701 -1.401928 0.541404 3 6 0 -0.489553 -0.335116 0.880659 4 6 0 -0.762710 0.998599 0.352321 5 6 0 -1.935891 1.173614 -0.498326 6 6 0 -2.778614 0.148953 -0.766783 7 1 0 0.910216 -1.626868 1.871073 8 1 0 -3.219536 -1.966336 -0.476400 9 1 0 -1.214675 -2.393823 0.938886 10 6 0 0.678524 -0.620397 1.546143 11 6 0 0.129306 2.021976 0.524554 12 1 0 -2.110045 2.171767 -0.901156 13 1 0 -3.661691 0.279050 -1.388552 14 1 0 0.886675 2.042116 1.300577 15 8 0 1.767248 1.132250 -0.449172 16 16 0 2.065410 -0.279629 -0.289372 17 8 0 1.816808 -1.382164 -1.158705 18 1 0 0.057862 2.949671 -0.030220 19 1 0 1.245151 0.129717 2.085332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575519 0.8108167 0.6889019 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 341.0660603497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-endo-TS-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824885422E-02 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-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=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-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 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058288 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141910 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209053 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 0.826401 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 0.838212 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529636 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856481 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848861 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645481 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808443 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852583 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 0.826666 Mulliken charges: 1 1 C -0.058288 2 C -0.243016 3 C 0.191568 4 C -0.141910 5 C -0.079277 6 C -0.209053 7 H 0.173599 8 H 0.142548 9 H 0.161788 10 C -0.529636 11 C -0.101475 12 H 0.143519 13 H 0.153604 14 H 0.151139 15 O -0.645481 16 S 1.191557 17 O -0.621935 18 H 0.147417 19 H 0.173334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081229 3 C 0.191568 4 C -0.141910 5 C 0.064241 6 C -0.055449 10 C -0.182703 11 C 0.197080 15 O -0.645481 16 S 1.191557 17 O -0.621935 APT charges: 1 1 C 0.092219 2 C -0.377309 3 C 0.421812 4 C -0.389304 5 C 0.002274 6 C -0.388847 7 H 0.226173 8 H 0.172869 9 H 0.181020 10 C -0.820309 11 C 0.035426 12 H 0.161268 13 H 0.194632 14 H 0.133644 15 O -0.518834 16 S 1.084029 17 O -0.584842 18 H 0.187662 19 H 0.186408 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265088 2 C -0.196289 3 C 0.421812 4 C -0.389304 5 C 0.163542 6 C -0.194215 10 C -0.407729 11 C 0.356732 15 O -0.518834 16 S 1.084029 17 O -0.584842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3979 Z= 2.4961 Tot= 2.8937 N-N= 3.410660603497D+02 E-N=-6.107121936429D+02 KE=-3.438858266345D+01 Exact polarizability: 132.277 0.510 127.165 18.898 -2.746 59.990 Approx polarizability: 99.485 5.276 124.273 19.022 1.580 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 --- -333.7183 -1.5509 -0.9961 -0.3463 0.0155 0.7432 Low frequencies --- 1.6030 63.4734 84.1488 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2310437 16.0776620 44.7215084 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 -- -333.7183 63.4734 84.1488 Red. masses -- 7.0643 7.4404 5.2918 Frc consts -- 0.4635 0.0177 0.0221 IR Inten -- 32.7326 1.6155 0.0354 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 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 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 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1580 176.8199 224.0637 Red. masses -- 6.5547 8.9255 4.8694 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6438 1.3604 19.2423 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 -0.04 -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 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 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 0.17 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7128 295.2009 304.7818 Red. masses -- 3.9089 14.1838 9.0887 Frc consts -- 0.1357 0.7282 0.4974 IR Inten -- 0.1946 60.2178 71.0506 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 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 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 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 17 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7919 420.3163 434.7367 Red. masses -- 2.7522 2.6374 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3111 2.7085 9.3402 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 0.00 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 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 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 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0632 490.1082 558.0295 Red. masses -- 2.8210 4.8935 6.7868 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1113 0.6703 1.6893 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 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 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 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 16 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.8926 711.1085 747.8784 Red. masses -- 1.1927 2.2617 1.1283 Frc consts -- 0.3472 0.6738 0.3718 IR Inten -- 23.6128 0.2219 5.8858 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 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 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 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 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 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.6056 821.9270 853.9914 Red. masses -- 1.2638 5.8128 2.9230 Frc consts -- 0.4917 2.3137 1.2560 IR Inten -- 41.4964 3.1834 32.7041 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 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 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 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 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 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0699 898.2567 948.7378 Red. masses -- 2.8792 1.9738 1.5131 Frc consts -- 1.3560 0.9383 0.8024 IR Inten -- 59.5637 43.8518 4.0298 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 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 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 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.35 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9906 962.0461 985.2739 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9105 2.9384 2.9935 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 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 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 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4836 1054.7826 1106.1974 Red. masses -- 1.3556 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2264 6.1898 5.2013 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 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 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 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 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 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2159 1185.7335 1194.5094 Red. masses -- 1.3588 13.4969 1.0618 Frc consts -- 1.0907 11.1804 0.8926 IR Inten -- 6.2836 185.3485 2.8617 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 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 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 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7790 1307.3340 1322.7593 Red. masses -- 1.3230 1.1620 1.1883 Frc consts -- 1.2628 1.1701 1.2251 IR Inten -- 1.4718 20.4158 25.6438 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 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 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 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2634 1382.5811 1446.7320 Red. masses -- 1.8926 1.9372 6.5338 Frc consts -- 2.0602 2.1818 8.0574 IR Inten -- 5.7137 10.9850 22.7836 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 -0.17 -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 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 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 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 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 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.1982 1650.1030 1661.8232 Red. masses -- 8.4132 9.6650 9.8385 Frc consts -- 12.2994 15.5051 16.0085 IR Inten -- 116.2047 76.1710 9.7642 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 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 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 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 -0.04 0.06 0.01 0.01 -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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5412 2708.0576 2717.1010 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0521 4.7360 4.7625 IR Inten -- 37.1767 39.7852 50.7862 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 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 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 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2747 2747.3624 2756.1458 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8411 53.2143 80.6079 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 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 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 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7730 2765.5194 2775.9099 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2685 203.0937 125.4940 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 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 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 -0.22 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 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 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - 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 -- 1088.799232225.831422619.73602 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03327 Z -0.02943 0.03287 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): 1.65755 0.81082 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.3 (Joules/Mol) 82.82991 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.07 165.69 254.40 322.38 (Kelvin) 349.21 424.73 438.51 501.83 604.74 625.49 644.66 705.16 802.88 1011.30 1023.13 1076.03 1169.16 1182.57 1228.70 1286.37 1292.39 1365.02 1379.77 1384.17 1417.59 1492.71 1517.60 1591.57 1679.36 1706.00 1718.63 1831.24 1880.96 1903.15 1955.67 1989.22 2081.52 2266.36 2374.13 2390.99 2497.05 3896.29 3909.30 3948.39 3952.84 3965.47 3973.57 3978.96 3993.91 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.776 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720249D-44 -44.142517 -101.641902 Total V=0 0.373383D+17 16.572155 38.158796 Vib (Bot) 0.932767D-58 -58.030227 -133.619535 Vib (Bot) 1 0.325202D+01 0.512154 1.179278 Vib (Bot) 2 0.244576D+01 0.388414 0.894357 Vib (Bot) 3 0.177654D+01 0.249574 0.574665 Vib (Bot) 4 0.113714D+01 0.055815 0.128518 Vib (Bot) 5 0.881286D+00 -0.054883 -0.126373 Vib (Bot) 6 0.806868D+00 -0.093197 -0.214595 Vib (Bot) 7 0.645958D+00 -0.189796 -0.437021 Vib (Bot) 8 0.622288D+00 -0.206009 -0.474353 Vib (Bot) 9 0.529382D+00 -0.276231 -0.636046 Vib (Bot) 10 0.417654D+00 -0.379183 -0.873101 Vib (Bot) 11 0.399306D+00 -0.398694 -0.918027 Vib (Bot) 12 0.383331D+00 -0.416426 -0.958856 Vib (Bot) 13 0.338273D+00 -0.470733 -1.083902 Vib (Bot) 14 0.279054D+00 -0.554311 -1.276348 Vib (V=0) 0.483554D+03 2.684445 6.181163 Vib (V=0) 1 0.379024D+01 0.578666 1.332429 Vib (V=0) 2 0.299635D+01 0.476592 1.097394 Vib (V=0) 3 0.234556D+01 0.370246 0.852523 Vib (V=0) 4 0.174221D+01 0.241101 0.555156 Vib (V=0) 5 0.151324D+01 0.179909 0.414256 Vib (V=0) 6 0.144923D+01 0.161137 0.371032 Vib (V=0) 7 0.131686D+01 0.119540 0.275251 Vib (V=0) 8 0.129827D+01 0.113366 0.261036 Vib (V=0) 9 0.122818D+01 0.089262 0.205533 Vib (V=0) 10 0.115149D+01 0.061259 0.141054 Vib (V=0) 11 0.113988D+01 0.056859 0.130922 Vib (V=0) 12 0.113003D+01 0.053091 0.122248 Vib (V=0) 13 0.110368D+01 0.042843 0.098649 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901976D+06 5.955195 13.712344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001456 0.000001644 -0.000002187 2 6 0.000002647 0.000001915 0.000002746 3 6 -0.000018640 0.000003998 -0.000004601 4 6 -0.000003431 -0.000002539 0.000003343 5 6 0.000001728 0.000000738 0.000000337 6 6 -0.000000215 -0.000002127 0.000000197 7 1 -0.000002222 -0.000003029 0.000004504 8 1 -0.000000021 -0.000000101 0.000000014 9 1 -0.000000207 -0.000000114 0.000000278 10 6 0.000016268 -0.000003515 -0.000001251 11 6 0.000007798 -0.000003565 -0.000005059 12 1 -0.000000285 0.000000115 0.000000283 13 1 -0.000000096 0.000000070 0.000000007 14 1 -0.000001095 0.000000970 0.000000499 15 8 -0.000006668 0.000008692 0.000002614 16 16 0.000007129 0.000000347 -0.000001873 17 8 0.000000464 -0.000003942 -0.000005463 18 1 0.000001456 -0.000000933 -0.000001365 19 1 -0.000003155 0.000001375 0.000006977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018640 RMS 0.000004506 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 0.000027294 RMS 0.000006062 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 --- -0.03912 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07428 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13957 0.14789 0.14970 0.16478 Eigenvalues --- 0.19689 0.24030 0.26153 0.26251 0.26430 Eigenvalues --- 0.26931 0.27280 0.27437 0.28033 0.28423 Eigenvalues --- 0.31189 0.40347 0.41844 0.44154 0.46901 Eigenvalues --- 0.49352 0.60802 0.64172 0.67702 0.70873 Eigenvalues --- 0.90028 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70907 0.30524 -0.29620 -0.25698 0.23897 R18 R19 A29 R7 D17 1 -0.17503 0.14836 -0.13235 0.12584 -0.11689 Angle between quadratic step and forces= 66.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010033 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 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73752 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59702 0.00002 0.00000 -0.00001 -0.00001 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00001 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 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 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97409 0.00000 0.00000 0.00003 0.00003 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08150 0.00000 0.00000 0.00003 0.00003 4.08153 R19 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R20 2.69452 0.00001 0.00000 -0.00001 -0.00001 2.69451 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 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A9 2.12206 0.00001 0.00000 0.00001 0.00001 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 0.00001 0.00000 0.00001 0.00001 2.11244 A12 2.10319 -0.00001 0.00000 -0.00001 -0.00001 2.10318 A13 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 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 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A20 2.14318 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16415 0.00000 0.00000 0.00000 0.00000 2.16416 A23 1.70422 0.00003 0.00000 0.00006 0.00006 1.70428 A24 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 1.74828 -0.00002 0.00000 -0.00009 -0.00009 1.74819 A27 2.11814 0.00002 0.00000 0.00003 0.00003 2.11817 A28 1.98694 0.00001 0.00000 0.00004 0.00004 1.98698 A29 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 D1 0.01474 0.00000 0.00000 -0.00002 -0.00002 0.01472 D2 -3.12837 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D3 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D4 0.00781 0.00000 0.00000 -0.00002 -0.00002 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13266 0.00000 0.00000 0.00001 0.00001 3.13267 D7 -3.13793 0.00000 0.00000 -0.00002 -0.00002 -3.13795 D8 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00310 0.00000 0.00000 0.00004 0.00004 -0.00306 D10 -3.02149 0.00000 0.00000 0.00004 0.00004 -3.02145 D11 3.13995 0.00000 0.00000 0.00005 0.00005 3.14000 D12 0.12156 0.00000 0.00000 0.00005 0.00005 0.12161 D13 -0.02038 0.00000 0.00000 -0.00003 -0.00003 -0.02041 D14 -3.03844 0.00000 0.00000 -0.00001 -0.00001 -3.03844 D15 2.99652 0.00000 0.00000 -0.00003 -0.00003 2.99649 D16 -0.02153 0.00000 0.00000 -0.00001 -0.00001 -0.02154 D17 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D18 -2.79860 0.00001 0.00000 -0.00002 -0.00002 -2.79862 D19 -3.06053 -0.00001 0.00000 0.00001 0.00001 -3.06052 D20 0.47122 0.00000 0.00000 -0.00002 -0.00002 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11817 0.00000 0.00000 -0.00001 -0.00001 -3.11818 D23 3.05286 0.00000 0.00000 -0.00002 -0.00002 3.05284 D24 -0.09943 0.00000 0.00000 -0.00003 -0.00003 -0.09946 D25 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D26 1.03558 0.00002 0.00000 0.00004 0.00004 1.03562 D27 2.90591 0.00001 0.00000 -0.00003 -0.00003 2.90588 D28 2.89221 0.00000 0.00000 0.00002 0.00002 2.89224 D29 -1.97950 0.00001 0.00000 0.00006 0.00006 -1.97943 D30 -0.10916 0.00001 0.00000 -0.00001 -0.00001 -0.10917 D31 -0.02337 0.00000 0.00000 0.00002 0.00002 -0.02336 D32 3.12591 0.00000 0.00000 0.00001 0.00001 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 -0.69732 0.00000 0.00000 0.00004 0.00004 -0.69728 D36 -2.87513 0.00000 0.00000 0.00004 0.00004 -2.87509 D37 1.78149 0.00000 0.00000 0.00006 0.00006 1.78155 D38 2.34445 0.00000 0.00000 0.00006 0.00006 2.34451 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.637855D-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) 1.3685 -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) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.103 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.039 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4502 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0792 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0332 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5037 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3443 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7954 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4717 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9969 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6447 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2072 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3655 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1692 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3604 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.843 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4691 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8447 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2425 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4652 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4475 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0882 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4882 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7899 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2134 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1777 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1188 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9059 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9648 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1679 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0897 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6882 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2336 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.702 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3479 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3553 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9988 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.658 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9162 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6971 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5376 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3341 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4966 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7116 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4167 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2542 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3393 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1016 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3009 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2582 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.9533 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.7329 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 102.072 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 134.3271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|HJK114|22-Nov-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.5172330446,-1.1694603453,-0.2514654005|C, -1.4382433263,-1.4016784591,0.5329076024|C,-0.5024674383,-0.3360487138 ,0.882277095|C,-0.7680661697,0.9979451711,0.350798385|C,-1.9316251868, 1.1743730096,-0.512675476|C,-2.7727031368,0.1507794921,-0.7902109046|H ,0.8846664388,-1.6294902687,1.8881426806|H,-3.2195602591,-1.9638853431 ,-0.5043917378|H,-1.2308894859,-2.3937936007,0.9328334998|C,0.65787255 23,-0.6227638479,1.5605575215|C,0.123353985,2.0201757957,0.5326561884| H,-2.1000432331,2.1726936441,-0.9175231919|H,-3.6487426994,0.281942574 2,-1.421636459|H,0.8722012111,2.0394371871,1.31692874|O,1.7706955812,1 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:09:40 2016.