Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1160. 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 01-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.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 3.01637 0.25285 -0.58958 C 2.1442 1.18904 -0.14679 C 0.89258 0.82228 0.508 C 0.57836 -0.59674 0.64601 C 1.55162 -1.5571 0.13139 C 2.71039 -1.15503 -0.44265 H 0.09558 2.82006 0.5502 H 3.95752 0.52289 -1.06343 H 2.35211 2.25418 -0.25552 C -0.02498 1.78283 0.83983 C -0.64392 -1.02117 1.10366 H 1.31247 -2.61359 0.2465 H 3.44371 -1.87304 -0.81043 H -1.25114 -0.43749 1.78911 O -1.4623 1.18199 -0.57145 O -3.25686 -0.64805 -0.15624 S -1.9835 -0.17465 -0.59863 H -0.86069 1.61939 1.5101 H -0.90806 -2.07121 1.13385 Add virtual bond connecting atoms O15 and C10 Dist= 3.97D+00. Add virtual bond connecting atoms O15 and H18 Dist= 4.18D+00. 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) 1.4482 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4599 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3692 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4609 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3724 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0836 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.102 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0832 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4536 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.2104 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4287 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1928 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.881 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9262 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6966 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3234 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9772 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1169 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4759 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9798 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5323 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5873 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4958 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6132 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0046 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3727 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8252 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6401 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5347 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.152 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.4507 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.1176 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 99.8012 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.2951 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.837 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 121.7537 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.537 calculate D2E/DX2 analytically ! ! A27 A(10,15,17) 121.6352 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 107.4506 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.5376 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1402 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4825 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9843 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.393 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.276 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7783 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6043 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3413 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6345 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.2056 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.9624 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.3912 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7543 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.1582 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.2863 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.3738 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.9133 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 111.0995 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -166.0013 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.4431 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -61.2569 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 21.6423 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5979 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.491 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.5916 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.5152 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.9259 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 175.1159 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 158.369 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 2.4108 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1484 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9081 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.9934 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0631 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) 56.4166 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,17) -179.5976 calculate D2E/DX2 analytically ! ! D37 D(10,15,17,16) 104.7408 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) 76.8087 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 3.016373 0.252854 -0.589578 2 6 0 2.144204 1.189040 -0.146793 3 6 0 0.892581 0.822280 0.507997 4 6 0 0.578358 -0.596743 0.646011 5 6 0 1.551617 -1.557099 0.131390 6 6 0 2.710393 -1.155027 -0.442653 7 1 0 0.095581 2.820055 0.550204 8 1 0 3.957524 0.522889 -1.063425 9 1 0 2.352111 2.254183 -0.255517 10 6 0 -0.024982 1.782827 0.839828 11 6 0 -0.643923 -1.021174 1.103655 12 1 0 1.312465 -2.613588 0.246503 13 1 0 3.443713 -1.873040 -0.810430 14 1 0 -1.251136 -0.437491 1.789111 15 8 0 -1.462299 1.181987 -0.571446 16 8 0 -3.256856 -0.648045 -0.156239 17 16 0 -1.983499 -0.174654 -0.598629 18 1 0 -0.860690 1.619388 1.510100 19 1 0 -0.908059 -2.071214 1.133854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353950 0.000000 3 C 2.457521 1.459391 0.000000 4 C 2.862239 2.503884 1.459935 0.000000 5 C 2.437465 2.823088 2.497520 1.460942 0.000000 6 C 1.448219 2.429558 2.849196 2.458138 1.354234 7 H 4.052240 2.709773 2.151301 3.452066 4.631946 8 H 1.087757 2.138247 3.457293 3.948988 3.397399 9 H 2.134984 1.090677 2.182551 3.476598 3.913612 10 C 3.692406 2.455885 1.369191 2.462506 3.760672 11 C 4.229415 3.771249 2.472645 1.372425 2.460266 12 H 3.437852 3.912346 3.471292 2.183159 1.089318 13 H 2.179638 3.391972 3.938435 3.458383 2.137024 14 H 4.934204 4.233398 2.797105 2.163120 3.443397 15 O 4.574070 3.631424 2.615348 2.968226 4.132827 16 O 6.352386 5.704947 4.452066 3.918559 4.902094 17 S 5.018124 4.370555 3.238879 2.879305 3.865375 18 H 4.616024 3.458306 2.171071 2.780062 4.220206 19 H 4.875723 4.646033 3.465012 2.149765 2.705412 6 7 8 9 10 6 C 0.000000 7 H 4.860482 0.000000 8 H 2.180847 4.774450 0.000000 9 H 3.433089 2.461976 2.495485 0.000000 10 C 4.214027 1.083633 4.590225 2.659423 0.000000 11 C 3.696001 3.950723 5.315419 4.642363 2.883594 12 H 2.134605 5.576515 4.306940 5.002807 4.633494 13 H 1.090211 5.923382 2.463429 4.305054 5.302882 14 H 4.603188 3.736327 6.015765 4.940547 2.708210 15 O 4.784306 2.523560 5.481873 3.974813 2.102043 16 O 5.995592 4.874999 7.364873 6.316114 4.164889 17 S 4.797716 3.822391 5.999863 4.981414 3.120365 18 H 4.925775 1.810374 5.571403 3.720545 1.083690 19 H 4.051909 5.027171 5.935596 5.591790 3.964834 11 12 13 14 15 11 C 0.000000 12 H 2.664197 0.000000 13 H 4.593274 2.491533 0.000000 14 H 1.085930 3.699606 5.555180 0.000000 15 O 2.886108 4.772289 5.784398 2.870458 0.000000 16 O 2.924718 4.990416 6.842967 2.802076 2.596507 17 S 2.325689 4.186410 5.690695 2.511323 1.453569 18 H 2.680439 4.923146 6.009143 2.112119 2.210449 19 H 1.083173 2.451997 4.770475 1.793353 3.714640 16 17 18 19 16 O 0.000000 17 S 1.428722 0.000000 18 H 3.695883 2.987645 0.000000 19 H 3.034238 2.784782 3.710033 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 3.016373 0.252854 -0.589578 2 6 0 2.144204 1.189040 -0.146793 3 6 0 0.892581 0.822280 0.507997 4 6 0 0.578358 -0.596743 0.646011 5 6 0 1.551617 -1.557099 0.131390 6 6 0 2.710393 -1.155027 -0.442653 7 1 0 0.095581 2.820055 0.550204 8 1 0 3.957524 0.522889 -1.063425 9 1 0 2.352111 2.254183 -0.255517 10 6 0 -0.024982 1.782827 0.839828 11 6 0 -0.643923 -1.021174 1.103655 12 1 0 1.312465 -2.613588 0.246503 13 1 0 3.443713 -1.873040 -0.810430 14 1 0 -1.251136 -0.437491 1.789111 15 8 0 -1.462299 1.181987 -0.571446 16 8 0 -3.256856 -0.648045 -0.156239 17 16 0 -1.983499 -0.174654 -0.598629 18 1 0 -0.860690 1.619388 1.510100 19 1 0 -0.908059 -2.071214 1.133854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140362 0.6907117 0.5913853 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2903886535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368855370112E-02 A.U. after 21 cycles NFock= 20 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=7.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=5.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.63D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.44D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.11D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.21D-09 Max=4.90D-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 -- -1.16778 -1.10208 -1.07909 -1.01912 -0.99328 Alpha occ. eigenvalues -- -0.90640 -0.84960 -0.77655 -0.74703 -0.71657 Alpha occ. eigenvalues -- -0.63745 -0.61411 -0.59448 -0.56030 -0.54439 Alpha occ. eigenvalues -- -0.53956 -0.53232 -0.51852 -0.51346 -0.49693 Alpha occ. eigenvalues -- -0.48192 -0.45835 -0.44218 -0.43683 -0.42663 Alpha occ. eigenvalues -- -0.40214 -0.38134 -0.34377 -0.31317 Alpha virt. eigenvalues -- -0.04040 -0.01167 0.02355 0.03045 0.04063 Alpha virt. eigenvalues -- 0.08821 0.10119 0.13776 0.13926 0.15500 Alpha virt. eigenvalues -- 0.16460 0.17877 0.18483 0.18922 0.20232 Alpha virt. eigenvalues -- 0.20532 0.20934 0.21064 0.21164 0.21894 Alpha virt. eigenvalues -- 0.22043 0.22190 0.23351 0.28023 0.28957 Alpha virt. eigenvalues -- 0.29566 0.30069 0.33208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137769 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.794877 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.260290 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.054306 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.852053 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856188 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.093767 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.544003 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839100 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.858458 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.820202 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643369 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.637222 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.798234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851321 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.822598 Mulliken charges: 1 1 C -0.220101 2 C -0.070888 3 C -0.137769 4 C 0.205123 5 C -0.260290 6 C -0.054306 7 H 0.147947 8 H 0.154745 9 H 0.143812 10 C -0.093767 11 C -0.544003 12 H 0.160900 13 H 0.141542 14 H 0.179798 15 O -0.643369 16 O -0.637222 17 S 1.201766 18 H 0.148679 19 H 0.177402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065356 2 C 0.072924 3 C -0.137769 4 C 0.205123 5 C -0.099390 6 C 0.087236 10 C 0.202859 11 C -0.186803 15 O -0.643369 16 O -0.637222 17 S 1.201766 APT charges: 1 1 C -0.220101 2 C -0.070888 3 C -0.137769 4 C 0.205123 5 C -0.260290 6 C -0.054306 7 H 0.147947 8 H 0.154745 9 H 0.143812 10 C -0.093767 11 C -0.544003 12 H 0.160900 13 H 0.141542 14 H 0.179798 15 O -0.643369 16 O -0.637222 17 S 1.201766 18 H 0.148679 19 H 0.177402 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065356 2 C 0.072924 3 C -0.137769 4 C 0.205123 5 C -0.099390 6 C 0.087236 10 C 0.202859 11 C -0.186803 15 O -0.643369 16 O -0.637222 17 S 1.201766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9631 Y= 0.5012 Z= -0.3205 Tot= 3.0222 N-N= 3.372903886535D+02 E-N=-6.030965222924D+02 KE=-3.430093366090D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.186 14.676 106.504 -18.924 -1.908 37.735 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 -0.000012658 -0.000009725 0.000010851 2 6 -0.000011029 -0.000008623 0.000000964 3 6 0.000041062 -0.000008777 -0.000025370 4 6 0.000023923 -0.000002151 -0.000007179 5 6 -0.000008613 0.000016375 -0.000007212 6 6 -0.000008098 0.000014181 -0.000000576 7 1 -0.000035716 0.000003849 -0.000022695 8 1 -0.000005334 0.000000769 -0.000000824 9 1 0.000006013 -0.000004513 0.000009674 10 6 -0.000183477 -0.000103271 -0.000179987 11 6 0.000796068 -0.000535311 0.001093441 12 1 0.000002908 -0.000001838 -0.000003816 13 1 -0.000002572 0.000000809 0.000007247 14 1 0.000012474 -0.000008409 -0.000015919 15 8 0.000173348 0.000072554 0.000130440 16 8 0.000050400 0.000017164 -0.000030477 17 16 -0.000851276 0.000557275 -0.000991486 18 1 0.000002301 0.000003807 0.000034604 19 1 0.000010275 -0.000004165 -0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093441 RMS 0.000273866 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003311472 RMS 0.000735538 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 --- -0.04079 0.00499 0.00668 0.00860 0.01079 Eigenvalues --- 0.01453 0.01742 0.01965 0.02278 0.02300 Eigenvalues --- 0.02546 0.02712 0.02820 0.03042 0.03225 Eigenvalues --- 0.03459 0.06266 0.07695 0.08032 0.08864 Eigenvalues --- 0.09987 0.10385 0.10854 0.10942 0.11153 Eigenvalues --- 0.11280 0.13905 0.14791 0.14978 0.16410 Eigenvalues --- 0.19667 0.22649 0.25736 0.26230 0.26450 Eigenvalues --- 0.26710 0.27226 0.27416 0.27751 0.28033 Eigenvalues --- 0.31579 0.40247 0.41155 0.43777 0.45262 Eigenvalues --- 0.49278 0.63278 0.64111 0.67230 0.71061 Eigenvalues --- 0.97583 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.70321 0.31169 -0.28528 0.25556 -0.24245 R19 R18 A29 R9 D35 1 0.16728 -0.14928 0.14181 -0.11894 -0.11187 RFO step: Lambda0=4.879520552D-05 Lambda=-1.25191711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01005070 RMS(Int)= 0.00004920 Iteration 2 RMS(Cart)= 0.00007097 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55860 -0.00009 0.00000 0.00039 0.00039 2.55899 R2 2.73674 -0.00019 0.00000 -0.00039 -0.00039 2.73635 R3 2.05556 0.00000 0.00000 -0.00016 -0.00016 2.05540 R4 2.75785 0.00007 0.00000 -0.00121 -0.00121 2.75664 R5 2.06108 0.00000 0.00000 -0.00007 -0.00007 2.06101 R6 2.75888 0.00062 0.00000 -0.00097 -0.00097 2.75791 R7 2.58740 0.00070 0.00000 0.00241 0.00241 2.58980 R8 2.76078 0.00004 0.00000 0.00033 0.00033 2.76111 R9 2.59351 -0.00020 0.00000 -0.00111 -0.00111 2.59240 R10 2.55913 -0.00012 0.00000 0.00003 0.00003 2.55916 R11 2.05851 0.00000 0.00000 -0.00011 -0.00011 2.05840 R12 2.06020 0.00000 0.00000 -0.00009 -0.00009 2.06011 R13 2.04777 0.00001 0.00000 0.00024 0.00024 2.04800 R14 3.97228 0.00068 0.00000 -0.04533 -0.04533 3.92696 R15 2.04788 0.00021 0.00000 0.00039 0.00041 2.04829 R16 2.05211 -0.00002 0.00000 -0.00160 -0.00160 2.05051 R17 2.04690 0.00000 0.00000 -0.00110 -0.00110 2.04580 R18 2.74685 -0.00023 0.00000 0.00059 0.00059 2.74744 R19 4.17714 0.00007 0.00000 -0.00607 -0.00608 4.17107 R20 2.69989 -0.00006 0.00000 -0.00159 -0.00159 2.69830 A1 2.09776 0.00000 0.00000 -0.00016 -0.00016 2.09760 A2 2.12722 0.00000 0.00000 -0.00005 -0.00005 2.12717 A3 2.05820 0.00000 0.00000 0.00022 0.00022 2.05842 A4 2.12401 0.00027 0.00000 -0.00013 -0.00013 2.12388 A5 2.11749 -0.00014 0.00000 -0.00024 -0.00024 2.11726 A6 2.04164 -0.00013 0.00000 0.00036 0.00036 2.04200 A7 2.06153 -0.00032 0.00000 0.00069 0.00069 2.06222 A8 2.10270 -0.00145 0.00000 0.00022 0.00022 2.10292 A9 2.11150 0.00182 0.00000 -0.00123 -0.00124 2.11026 A10 2.05133 -0.00010 0.00000 -0.00036 -0.00036 2.05097 A11 2.12210 0.00084 0.00000 0.00044 0.00044 2.12254 A12 2.10305 -0.00069 0.00000 -0.00005 -0.00005 2.10300 A13 2.12255 0.00019 0.00000 -0.00005 -0.00005 2.12250 A14 2.04212 -0.00009 0.00000 -0.00006 -0.00006 2.04206 A15 2.11835 -0.00011 0.00000 0.00010 0.00010 2.11845 A16 2.10880 -0.00003 0.00000 -0.00001 -0.00001 2.10878 A17 2.05321 0.00002 0.00000 0.00010 0.00010 2.05330 A18 2.12118 0.00001 0.00000 -0.00008 -0.00008 2.12110 A19 2.13195 -0.00041 0.00000 -0.00066 -0.00067 2.13129 A20 1.66593 0.00331 0.00000 0.00672 0.00672 1.67265 A21 2.16626 -0.00019 0.00000 -0.00172 -0.00176 2.16450 A22 1.74186 -0.00252 0.00000 -0.01277 -0.01277 1.72909 A23 1.97737 0.00049 0.00000 0.00081 0.00079 1.97816 A24 2.14391 0.00000 0.00000 0.00272 0.00268 2.14659 A25 2.12500 -0.00001 0.00000 0.00141 0.00138 2.12638 A26 1.94669 0.00001 0.00000 0.00129 0.00126 1.94794 A27 2.12293 0.00239 0.00000 0.00538 0.00532 2.12826 A28 1.87537 0.00166 0.00000 0.00090 0.00096 1.87633 A29 2.24340 0.00001 0.00000 0.00353 0.00353 2.24693 D1 0.01990 -0.00016 0.00000 0.00052 0.00052 0.02042 D2 -3.13256 -0.00002 0.00000 -0.00024 -0.00024 -3.13280 D3 -3.12387 -0.00013 0.00000 0.00067 0.00067 -3.12320 D4 0.00686 0.00001 0.00000 -0.00009 -0.00009 0.00677 D5 0.00482 -0.00013 0.00000 0.00004 0.00004 0.00485 D6 -3.13772 0.00006 0.00000 0.00015 0.00015 -3.13758 D7 -3.13469 -0.00015 0.00000 -0.00010 -0.00010 -3.13479 D8 0.00596 0.00003 0.00000 0.00001 0.00001 0.00596 D9 -0.02853 0.00041 0.00000 -0.00100 -0.00100 -0.02953 D10 -3.04046 -0.00012 0.00000 0.00191 0.00191 -3.03855 D11 3.12348 0.00028 0.00000 -0.00027 -0.00027 3.12321 D12 0.11155 -0.00026 0.00000 0.00264 0.00264 0.11419 D13 0.01317 -0.00037 0.00000 0.00090 0.00090 0.01407 D14 -3.00473 -0.00080 0.00000 0.00060 0.00060 -3.00412 D15 3.02442 -0.00009 0.00000 -0.00191 -0.00191 3.02251 D16 0.00652 -0.00052 0.00000 -0.00221 -0.00221 0.00431 D17 0.10321 -0.00081 0.00000 -0.00117 -0.00117 0.10203 D18 1.93905 -0.00172 0.00000 -0.01227 -0.01228 1.92678 D19 -2.89727 0.00012 0.00000 0.01322 0.01322 -2.88405 D20 -2.90498 -0.00119 0.00000 0.00167 0.00167 -2.90331 D21 -1.06913 -0.00211 0.00000 -0.00943 -0.00943 -1.07856 D22 0.37773 -0.00026 0.00000 0.01607 0.01607 0.39380 D23 0.01043 0.00010 0.00000 -0.00038 -0.00038 0.01005 D24 3.13271 -0.00005 0.00000 -0.00060 -0.00060 3.13211 D25 3.02974 0.00063 0.00000 -0.00005 -0.00005 3.02970 D26 -0.13117 0.00049 0.00000 -0.00027 -0.00027 -0.13144 D27 -0.50485 0.00024 0.00000 0.00818 0.00819 -0.49666 D28 3.05635 0.00025 0.00000 -0.00822 -0.00823 3.04812 D29 2.76406 -0.00024 0.00000 0.00790 0.00790 2.77196 D30 0.04208 -0.00024 0.00000 -0.00851 -0.00852 0.03356 D31 -0.02004 0.00016 0.00000 -0.00010 -0.00010 -0.02014 D32 3.12254 -0.00004 0.00000 -0.00021 -0.00021 3.12233 D33 -3.14148 0.00031 0.00000 0.00014 0.00014 -3.14134 D34 0.00110 0.00011 0.00000 0.00002 0.00002 0.00113 D35 0.98466 0.00050 0.00000 0.00380 0.00383 0.98848 D36 -3.13457 0.00039 0.00000 0.00199 0.00198 -3.13259 D37 1.82807 0.00004 0.00000 -0.00757 -0.00758 1.82049 D38 1.34057 -0.00001 0.00000 -0.00866 -0.00865 1.33192 Item Value Threshold Converged? Maximum Force 0.003311 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.037471 0.001800 NO RMS Displacement 0.010013 0.001200 NO Predicted change in Energy=-3.831348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013480 0.252845 -0.592557 2 6 0 2.138796 1.187389 -0.150628 3 6 0 0.890557 0.818127 0.507776 4 6 0 0.580561 -0.600879 0.650036 5 6 0 1.556039 -1.559659 0.136184 6 6 0 2.712449 -1.155415 -0.441129 7 1 0 0.084423 2.813300 0.543168 8 1 0 3.952787 0.524841 -1.068743 9 1 0 2.343161 2.252846 -0.262565 10 6 0 -0.031849 1.776685 0.837176 11 6 0 -0.638987 -1.027819 1.110872 12 1 0 1.320541 -2.616511 0.254871 13 1 0 3.447406 -1.872095 -0.808093 14 1 0 -1.251603 -0.443617 1.789704 15 8 0 -1.450639 1.195517 -0.565535 16 8 0 -3.257980 -0.628216 -0.167630 17 16 0 -1.983467 -0.156606 -0.605855 18 1 0 -0.858402 1.613873 1.519199 19 1 0 -0.903797 -2.077179 1.137691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354158 0.000000 3 C 2.457047 1.458750 0.000000 4 C 2.862163 2.503410 1.459422 0.000000 5 C 2.437287 2.822789 2.496960 1.461117 0.000000 6 C 1.448014 2.429443 2.848610 2.458272 1.354248 7 H 4.052799 2.710238 2.152167 3.451694 4.631853 8 H 1.087673 2.138333 3.456687 3.948842 3.397262 9 H 2.135000 1.090640 2.182179 3.476111 3.913280 10 C 3.693272 2.456568 1.370464 2.462291 3.760847 11 C 4.228745 3.770226 2.471992 1.371840 2.459880 12 H 3.437642 3.911984 3.470675 2.183231 1.089258 13 H 2.179476 3.391926 3.937801 3.458458 2.136947 14 H 4.934689 4.233187 2.797175 2.163423 3.444203 15 O 4.562644 3.613345 2.603001 2.971603 4.138057 16 O 6.347286 5.694023 4.445046 3.924757 4.912705 17 S 5.013712 4.359657 3.232691 2.889443 3.879083 18 H 4.615558 3.457369 2.171415 2.780500 4.220611 19 H 4.875226 4.644840 3.464000 2.149555 2.705853 6 7 8 9 10 6 C 0.000000 7 H 4.860665 0.000000 8 H 2.180733 4.774887 0.000000 9 H 3.432856 2.462766 2.495360 0.000000 10 C 4.214552 1.083757 4.590966 2.660232 0.000000 11 C 3.695552 3.949659 5.314684 4.641368 2.882494 12 H 2.134626 5.576195 4.306828 5.002413 4.633380 13 H 1.090163 5.923554 2.463463 4.304892 5.303369 14 H 4.604018 3.734478 6.016170 4.940147 2.706446 15 O 4.782641 2.490554 5.468093 3.950020 2.078057 16 O 5.999897 4.849838 7.357765 6.299390 4.147422 17 S 4.803788 3.796942 5.993142 4.964174 3.103025 18 H 4.925730 1.811127 5.570545 3.719271 1.083906 19 H 4.052105 5.024621 5.935088 5.590400 3.962685 11 12 13 14 15 11 C 0.000000 12 H 2.663912 0.000000 13 H 4.592802 2.491506 0.000000 14 H 1.085082 3.700419 5.556058 0.000000 15 O 2.900404 4.783728 5.784455 2.876374 0.000000 16 O 2.941662 5.009458 6.849790 2.809054 2.598232 17 S 2.348146 4.208141 5.698964 2.521251 1.453880 18 H 2.682053 4.923663 6.009013 2.112119 2.207234 19 H 1.082589 2.453147 4.770860 1.792934 3.729685 16 17 18 19 16 O 0.000000 17 S 1.427879 0.000000 18 H 3.691928 2.986004 0.000000 19 H 3.057046 2.809669 3.710993 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 3.010617 0.270944 -0.592827 2 6 0 2.130772 1.197085 -0.143516 3 6 0 0.885528 0.815713 0.513655 4 6 0 0.584304 -0.606097 0.646439 5 6 0 1.565009 -1.555365 0.124932 6 6 0 2.718302 -1.140129 -0.450812 7 1 0 0.067346 2.805662 0.563694 8 1 0 3.947727 0.551921 -1.068127 9 1 0 2.328546 2.264512 -0.248308 10 6 0 -0.042309 1.766355 0.850657 11 6 0 -0.632118 -1.043607 1.105618 12 1 0 1.336057 -2.614422 0.236565 13 1 0 3.457185 -1.849783 -0.823505 14 1 0 -1.247512 -0.467837 1.789126 15 8 0 -1.459105 1.186277 -0.554518 16 8 0 -3.254907 -0.651103 -0.167290 17 16 0 -1.983766 -0.168747 -0.603609 18 1 0 -0.867100 1.593822 1.532422 19 1 0 -0.890529 -2.094716 1.125469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114172 0.6909257 0.5919793 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3210756607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004477 -0.000027 -0.001844 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372769983488E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004431 -0.000012975 -0.000002469 2 6 -0.000014259 -0.000000543 0.000009658 3 6 0.000054334 -0.000045243 -0.000003190 4 6 0.000053795 0.000023006 -0.000017045 5 6 -0.000013043 0.000004814 0.000009345 6 6 0.000008184 0.000010424 -0.000003970 7 1 0.000014436 0.000014227 0.000010888 8 1 -0.000000396 -0.000000144 0.000000079 9 1 0.000000223 -0.000000143 0.000000232 10 6 -0.000072466 0.000003872 -0.000029029 11 6 -0.000017825 -0.000013716 0.000019590 12 1 0.000000074 0.000000160 -0.000000089 13 1 -0.000000044 -0.000000037 -0.000000229 14 1 0.000001168 0.000004314 0.000014660 15 8 0.000013021 0.000054984 -0.000000031 16 8 -0.000015607 -0.000003988 0.000004732 17 16 -0.000030047 -0.000020901 -0.000042804 18 1 0.000006812 -0.000001833 0.000015242 19 1 0.000007208 -0.000016279 0.000014431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072466 RMS 0.000020902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152157 RMS 0.000031520 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 --- -0.04016 0.00500 0.00668 0.00860 0.01079 Eigenvalues --- 0.01453 0.01738 0.01968 0.02277 0.02301 Eigenvalues --- 0.02549 0.02696 0.02824 0.03043 0.03238 Eigenvalues --- 0.03456 0.06267 0.07691 0.08029 0.08861 Eigenvalues --- 0.09980 0.10384 0.10854 0.10942 0.11153 Eigenvalues --- 0.11280 0.13905 0.14791 0.14978 0.16410 Eigenvalues --- 0.19665 0.22645 0.25730 0.26230 0.26449 Eigenvalues --- 0.26709 0.27225 0.27416 0.27751 0.28033 Eigenvalues --- 0.31574 0.40247 0.41154 0.43774 0.45262 Eigenvalues --- 0.49269 0.63262 0.64111 0.67230 0.71060 Eigenvalues --- 0.97442 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.70023 0.31476 -0.28495 0.25901 -0.24324 R19 R18 A29 R9 D35 1 0.16734 -0.14991 0.14287 -0.11937 -0.11125 RFO step: Lambda0=1.168689043D-08 Lambda=-1.65277379D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030919 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55899 0.00000 0.00000 0.00002 0.00002 2.55901 R2 2.73635 -0.00002 0.00000 -0.00002 -0.00002 2.73633 R3 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75664 -0.00001 0.00000 -0.00006 -0.00006 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75791 0.00000 0.00000 -0.00005 -0.00005 2.75785 R7 2.58980 0.00008 0.00000 0.00012 0.00012 2.58992 R8 2.76111 -0.00001 0.00000 -0.00001 -0.00001 2.76110 R9 2.59240 0.00003 0.00000 0.00000 0.00000 2.59240 R10 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04800 0.00001 0.00000 0.00004 0.00004 2.04805 R14 3.92696 0.00003 0.00000 -0.00084 -0.00084 3.92612 R15 2.04829 0.00001 0.00000 0.00002 0.00002 2.04830 R16 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05049 R17 2.04580 0.00001 0.00000 0.00000 0.00000 2.04580 R18 2.74744 0.00004 0.00000 0.00009 0.00009 2.74752 R19 4.17107 0.00000 0.00000 0.00005 0.00005 4.17112 R20 2.69830 0.00002 0.00000 -0.00002 -0.00002 2.69828 A1 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05842 0.00000 0.00000 0.00001 0.00001 2.05842 A4 2.12388 0.00001 0.00000 -0.00001 -0.00001 2.12387 A5 2.11726 -0.00001 0.00000 -0.00001 -0.00001 2.11725 A6 2.04200 -0.00001 0.00000 0.00002 0.00002 2.04202 A7 2.06222 -0.00001 0.00000 0.00003 0.00003 2.06225 A8 2.10292 -0.00005 0.00000 0.00007 0.00007 2.10298 A9 2.11026 0.00006 0.00000 -0.00010 -0.00010 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12254 0.00002 0.00000 -0.00002 -0.00002 2.12252 A12 2.10300 -0.00002 0.00000 0.00003 0.00003 2.10302 A13 2.12250 0.00001 0.00000 -0.00002 -0.00002 2.12249 A14 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A19 2.13129 -0.00002 0.00000 -0.00007 -0.00007 2.13121 A20 1.67265 0.00015 0.00000 0.00038 0.00038 1.67303 A21 2.16450 -0.00001 0.00000 -0.00011 -0.00011 2.16439 A22 1.72909 -0.00009 0.00000 -0.00003 -0.00003 1.72905 A23 1.97816 0.00002 0.00000 0.00007 0.00007 1.97823 A24 2.14659 0.00000 0.00000 0.00005 0.00005 2.14664 A25 2.12638 -0.00001 0.00000 0.00001 0.00001 2.12639 A26 1.94794 0.00000 0.00000 0.00003 0.00003 1.94798 A27 2.12826 0.00009 0.00000 -0.00002 -0.00002 2.12824 A28 1.87633 0.00006 0.00000 -0.00007 -0.00007 1.87626 A29 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 D1 0.02042 -0.00001 0.00000 0.00000 0.00000 0.02043 D2 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D3 -3.12320 -0.00001 0.00000 0.00001 0.00001 -3.12319 D4 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D7 -3.13479 -0.00001 0.00000 -0.00002 -0.00002 -3.13481 D8 0.00596 0.00000 0.00000 -0.00002 -0.00002 0.00594 D9 -0.02953 0.00002 0.00000 0.00001 0.00001 -0.02952 D10 -3.03855 -0.00001 0.00000 0.00004 0.00004 -3.03851 D11 3.12321 0.00001 0.00000 0.00001 0.00001 3.12323 D12 0.11419 -0.00001 0.00000 0.00005 0.00005 0.11424 D13 0.01407 -0.00001 0.00000 -0.00001 -0.00001 0.01406 D14 -3.00412 -0.00003 0.00000 -0.00015 -0.00015 -3.00428 D15 3.02251 0.00000 0.00000 -0.00003 -0.00003 3.02247 D16 0.00431 -0.00002 0.00000 -0.00018 -0.00018 0.00414 D17 0.10203 -0.00005 0.00000 -0.00051 -0.00051 0.10153 D18 1.92678 -0.00006 0.00000 -0.00031 -0.00031 1.92646 D19 -2.88405 0.00002 0.00000 0.00043 0.00043 -2.88361 D20 -2.90331 -0.00006 0.00000 -0.00048 -0.00048 -2.90378 D21 -1.07856 -0.00008 0.00000 -0.00028 -0.00028 -1.07885 D22 0.39380 0.00000 0.00000 0.00046 0.00046 0.39426 D23 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D24 3.13211 0.00000 0.00000 0.00001 0.00001 3.13211 D25 3.02970 0.00003 0.00000 0.00014 0.00014 3.02983 D26 -0.13144 0.00002 0.00000 0.00015 0.00015 -0.13129 D27 -0.49666 0.00000 0.00000 0.00045 0.00045 -0.49622 D28 3.04812 0.00003 0.00000 0.00017 0.00017 3.04829 D29 2.77196 -0.00002 0.00000 0.00030 0.00030 2.77226 D30 0.03356 0.00000 0.00000 0.00002 0.00002 0.03358 D31 -0.02014 0.00001 0.00000 0.00001 0.00001 -0.02013 D32 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D33 -3.14134 0.00001 0.00000 0.00000 0.00000 -3.14133 D34 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D35 0.98848 0.00002 0.00000 -0.00005 -0.00005 0.98844 D36 -3.13259 0.00001 0.00000 -0.00003 -0.00003 -3.13263 D37 1.82049 0.00000 0.00000 -0.00007 -0.00007 1.82042 D38 1.33192 0.00000 0.00000 -0.00006 -0.00006 1.33186 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-7.679545D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,15) 2.0781 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,18) 2.2072 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1835 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8779 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9385 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6893 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3098 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9977 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1564 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4884 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.909 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 117.5119 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6126 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4928 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6104 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0015 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3784 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6456 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.53 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1136 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8357 -DE/DX = 0.0002 ! ! A21 A(3,10,18) 124.0165 -DE/DX = 0.0 ! ! A22 A(7,10,15) 99.0695 -DE/DX = -0.0001 ! ! A23 A(7,10,18) 113.3401 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.9907 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.8327 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6089 -DE/DX = 0.0 ! ! A27 A(10,15,17) 121.9402 -DE/DX = 0.0001 ! ! A28 A(17,15,18) 107.5057 -DE/DX = 0.0001 ! ! A29 A(15,17,16) 128.7396 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.17 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4962 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9461 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3877 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.77 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6102 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6919 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0961 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.947 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5427 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8059 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1237 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1768 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2472 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.8462 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 110.3962 -DE/DX = -0.0001 ! ! D19 D(2,3,10,18) -165.2437 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.3471 -DE/DX = -0.0001 ! ! D21 D(4,3,10,15) -61.7971 -DE/DX = -0.0001 ! ! D22 D(4,3,10,18) 22.563 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5761 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4564 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5888 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5308 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4567 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6444 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8218 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9228 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.154 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8961 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9855 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) 56.636 -DE/DX = 0.0 ! ! D36 D(7,10,15,17) -179.4844 -DE/DX = 0.0 ! ! D37 D(10,15,17,16) 104.3064 -DE/DX = 0.0 ! ! D38 D(18,15,17,16) 76.3133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013480 0.252845 -0.592557 2 6 0 2.138796 1.187389 -0.150628 3 6 0 0.890557 0.818127 0.507776 4 6 0 0.580561 -0.600879 0.650036 5 6 0 1.556039 -1.559659 0.136184 6 6 0 2.712449 -1.155415 -0.441129 7 1 0 0.084423 2.813300 0.543168 8 1 0 3.952787 0.524841 -1.068743 9 1 0 2.343161 2.252846 -0.262565 10 6 0 -0.031849 1.776685 0.837176 11 6 0 -0.638987 -1.027819 1.110872 12 1 0 1.320541 -2.616511 0.254871 13 1 0 3.447406 -1.872095 -0.808093 14 1 0 -1.251603 -0.443617 1.789704 15 8 0 -1.450639 1.195517 -0.565535 16 8 0 -3.257980 -0.628216 -0.167630 17 16 0 -1.983467 -0.156606 -0.605855 18 1 0 -0.858402 1.613873 1.519199 19 1 0 -0.903797 -2.077179 1.137691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354158 0.000000 3 C 2.457047 1.458750 0.000000 4 C 2.862163 2.503410 1.459422 0.000000 5 C 2.437287 2.822789 2.496960 1.461117 0.000000 6 C 1.448014 2.429443 2.848610 2.458272 1.354248 7 H 4.052799 2.710238 2.152167 3.451694 4.631853 8 H 1.087673 2.138333 3.456687 3.948842 3.397262 9 H 2.135000 1.090640 2.182179 3.476111 3.913280 10 C 3.693272 2.456568 1.370464 2.462291 3.760847 11 C 4.228745 3.770226 2.471992 1.371840 2.459880 12 H 3.437642 3.911984 3.470675 2.183231 1.089258 13 H 2.179476 3.391926 3.937801 3.458458 2.136947 14 H 4.934689 4.233187 2.797175 2.163423 3.444203 15 O 4.562644 3.613345 2.603001 2.971603 4.138057 16 O 6.347286 5.694023 4.445046 3.924757 4.912705 17 S 5.013712 4.359657 3.232691 2.889443 3.879083 18 H 4.615558 3.457369 2.171415 2.780500 4.220611 19 H 4.875226 4.644840 3.464000 2.149555 2.705853 6 7 8 9 10 6 C 0.000000 7 H 4.860665 0.000000 8 H 2.180733 4.774887 0.000000 9 H 3.432856 2.462766 2.495360 0.000000 10 C 4.214552 1.083757 4.590966 2.660232 0.000000 11 C 3.695552 3.949659 5.314684 4.641368 2.882494 12 H 2.134626 5.576195 4.306828 5.002413 4.633380 13 H 1.090163 5.923554 2.463463 4.304892 5.303369 14 H 4.604018 3.734478 6.016170 4.940147 2.706446 15 O 4.782641 2.490554 5.468093 3.950020 2.078057 16 O 5.999897 4.849838 7.357765 6.299390 4.147422 17 S 4.803788 3.796942 5.993142 4.964174 3.103025 18 H 4.925730 1.811127 5.570545 3.719271 1.083906 19 H 4.052105 5.024621 5.935088 5.590400 3.962685 11 12 13 14 15 11 C 0.000000 12 H 2.663912 0.000000 13 H 4.592802 2.491506 0.000000 14 H 1.085082 3.700419 5.556058 0.000000 15 O 2.900404 4.783728 5.784455 2.876374 0.000000 16 O 2.941662 5.009458 6.849790 2.809054 2.598232 17 S 2.348146 4.208141 5.698964 2.521251 1.453880 18 H 2.682053 4.923663 6.009013 2.112119 2.207234 19 H 1.082589 2.453147 4.770860 1.792934 3.729685 16 17 18 19 16 O 0.000000 17 S 1.427879 0.000000 18 H 3.691928 2.986004 0.000000 19 H 3.057046 2.809669 3.710993 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 3.010617 0.270944 -0.592827 2 6 0 2.130772 1.197085 -0.143516 3 6 0 0.885528 0.815713 0.513655 4 6 0 0.584304 -0.606097 0.646439 5 6 0 1.565009 -1.555365 0.124932 6 6 0 2.718302 -1.140129 -0.450812 7 1 0 0.067346 2.805662 0.563694 8 1 0 3.947727 0.551921 -1.068127 9 1 0 2.328546 2.264512 -0.248308 10 6 0 -0.042309 1.766355 0.850657 11 6 0 -0.632118 -1.043607 1.105618 12 1 0 1.336057 -2.614422 0.236565 13 1 0 3.457185 -1.849783 -0.823505 14 1 0 -1.247512 -0.467837 1.789126 15 8 0 -1.459105 1.186277 -0.554518 16 8 0 -3.254907 -0.651103 -0.167290 17 16 0 -1.983766 -0.168747 -0.603609 18 1 0 -0.867100 1.593822 1.532422 19 1 0 -0.890529 -2.094716 1.125469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114172 0.6909257 0.5919793 ********************************************************************** 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 -- -1.16873 -1.10169 -1.08054 -1.01847 -0.99247 Alpha occ. eigenvalues -- -0.90572 -0.84893 -0.77592 -0.74766 -0.71677 Alpha occ. eigenvalues -- -0.63688 -0.61355 -0.59379 -0.56139 -0.54488 Alpha occ. eigenvalues -- -0.54016 -0.53154 -0.51863 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44363 -0.43623 -0.42759 Alpha occ. eigenvalues -- -0.40143 -0.38041 -0.34386 -0.31285 Alpha virt. eigenvalues -- -0.03886 -0.01306 0.02284 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08865 0.10094 0.13862 0.14009 0.15603 Alpha virt. eigenvalues -- 0.16546 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21087 0.21234 0.21967 Alpha virt. eigenvalues -- 0.22121 0.22266 0.23443 0.27928 0.28867 Alpha virt. eigenvalues -- 0.29457 0.29991 0.33112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142390 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259810 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055080 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.852220 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845507 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856664 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089298 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839405 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.858719 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821373 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638931 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633323 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801758 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852374 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823281 Mulliken charges: 1 1 C -0.221112 2 C -0.069812 3 C -0.142390 4 C 0.204534 5 C -0.259810 6 C -0.055080 7 H 0.147780 8 H 0.154493 9 H 0.143336 10 C -0.089298 11 C -0.543475 12 H 0.160595 13 H 0.141281 14 H 0.178627 15 O -0.638931 16 O -0.633323 17 S 1.198242 18 H 0.147626 19 H 0.176719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066619 2 C 0.073523 3 C -0.142390 4 C 0.204534 5 C -0.099215 6 C 0.086200 10 C 0.206108 11 C -0.188130 15 O -0.638931 16 O -0.633323 17 S 1.198242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8243 Y= 0.5569 Z= -0.3786 Tot= 2.9035 N-N= 3.373210756607D+02 E-N=-6.031584436313D+02 KE=-3.430485977710D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|DR1615|01-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,3.0134799976,0.2528451654,-0.5 925570066|C,2.1387961105,1.1873886499,-0.1506275651|C,0.8905566911,0.8 181267907,0.5077755183|C,0.5805608202,-0.6008785914,0.6500360961|C,1.5 56039364,-1.5596588223,0.1361841844|C,2.7124488612,-1.1554145516,-0.44 11293628|H,0.0844226989,2.8133002213,0.5431681057|H,3.9527873702,0.524 8410458,-1.0687425405|H,2.3431613967,2.2528463435,-0.262565106|C,-0.03 18492587,1.7766853091,0.8371759167|C,-0.6389866237,-1.0278190683,1.110 871877|H,1.3205407541,-2.6165107883,0.2548711359|H,3.4474058197,-1.872 0948665,-0.8080932405|H,-1.251602682,-0.44361729,1.789704383|O,-1.4506 393137,1.195516708,-0.5655346282|O,-3.2579798802,-0.6282164009,-0.1676 296053|S,-1.9834673114,-0.156606116,-0.6058547768|H,-0.8584016523,1.61 3872983,1.5191989259|H,-0.9037971624,-2.0771787213,1.1376906886||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=6.169e-009|RMSF=2.090 e-005|Dipole=1.1126377,0.2113296,-0.1492123|PG=C01 [X(C8H8O2S1)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 10:26:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0134799976,0.2528451654,-0.5925570066 C,0,2.1387961105,1.1873886499,-0.1506275651 C,0,0.8905566911,0.8181267907,0.5077755183 C,0,0.5805608202,-0.6008785914,0.6500360961 C,0,1.556039364,-1.5596588223,0.1361841844 C,0,2.7124488612,-1.1554145516,-0.4411293628 H,0,0.0844226989,2.8133002213,0.5431681057 H,0,3.9527873702,0.5248410458,-1.0687425405 H,0,2.3431613967,2.2528463435,-0.262565106 C,0,-0.0318492587,1.7766853091,0.8371759167 C,0,-0.6389866237,-1.0278190683,1.110871877 H,0,1.3205407541,-2.6165107883,0.2548711359 H,0,3.4474058197,-1.8720948665,-0.8080932405 H,0,-1.251602682,-0.44361729,1.789704383 O,0,-1.4506393137,1.195516708,-0.5655346282 O,0,-3.2579798802,-0.6282164009,-0.1676296053 S,0,-1.9834673114,-0.156606116,-0.6058547768 H,0,-0.8584016523,1.613872983,1.5191989259 H,0,-0.9037971624,-2.0771787213,1.1376906886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.0781 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.2072 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1835 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8779 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9385 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6893 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3098 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9977 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1564 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4884 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.909 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5119 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6126 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4928 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6104 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0015 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3784 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6456 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.53 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1136 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.8357 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.0165 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 99.0695 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3401 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.9907 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 121.8327 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.6089 calculate D2E/DX2 analytically ! ! A27 A(10,15,17) 121.9402 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 107.5057 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7396 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.17 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4962 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9461 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3877 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2781 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.77 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6102 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3416 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6919 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.0961 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.947 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.5427 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8059 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.1237 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.1768 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2472 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.8462 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 110.3962 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.2437 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.3471 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -61.7971 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 22.563 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5761 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.4564 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.5888 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.5308 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.4567 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 174.6444 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 158.8218 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 1.9228 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.154 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8961 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.9855 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0645 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) 56.636 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,17) -179.4844 calculate D2E/DX2 analytically ! ! D37 D(10,15,17,16) 104.3064 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) 76.3133 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 3.013480 0.252845 -0.592557 2 6 0 2.138796 1.187389 -0.150628 3 6 0 0.890557 0.818127 0.507776 4 6 0 0.580561 -0.600879 0.650036 5 6 0 1.556039 -1.559659 0.136184 6 6 0 2.712449 -1.155415 -0.441129 7 1 0 0.084423 2.813300 0.543168 8 1 0 3.952787 0.524841 -1.068743 9 1 0 2.343161 2.252846 -0.262565 10 6 0 -0.031849 1.776685 0.837176 11 6 0 -0.638987 -1.027819 1.110872 12 1 0 1.320541 -2.616511 0.254871 13 1 0 3.447406 -1.872095 -0.808093 14 1 0 -1.251603 -0.443617 1.789704 15 8 0 -1.450639 1.195517 -0.565535 16 8 0 -3.257980 -0.628216 -0.167630 17 16 0 -1.983467 -0.156606 -0.605855 18 1 0 -0.858402 1.613873 1.519199 19 1 0 -0.903797 -2.077179 1.137691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354158 0.000000 3 C 2.457047 1.458750 0.000000 4 C 2.862163 2.503410 1.459422 0.000000 5 C 2.437287 2.822789 2.496960 1.461117 0.000000 6 C 1.448014 2.429443 2.848610 2.458272 1.354248 7 H 4.052799 2.710238 2.152167 3.451694 4.631853 8 H 1.087673 2.138333 3.456687 3.948842 3.397262 9 H 2.135000 1.090640 2.182179 3.476111 3.913280 10 C 3.693272 2.456568 1.370464 2.462291 3.760847 11 C 4.228745 3.770226 2.471992 1.371840 2.459880 12 H 3.437642 3.911984 3.470675 2.183231 1.089258 13 H 2.179476 3.391926 3.937801 3.458458 2.136947 14 H 4.934689 4.233187 2.797175 2.163423 3.444203 15 O 4.562644 3.613345 2.603001 2.971603 4.138057 16 O 6.347286 5.694023 4.445046 3.924757 4.912705 17 S 5.013712 4.359657 3.232691 2.889443 3.879083 18 H 4.615558 3.457369 2.171415 2.780500 4.220611 19 H 4.875226 4.644840 3.464000 2.149555 2.705853 6 7 8 9 10 6 C 0.000000 7 H 4.860665 0.000000 8 H 2.180733 4.774887 0.000000 9 H 3.432856 2.462766 2.495360 0.000000 10 C 4.214552 1.083757 4.590966 2.660232 0.000000 11 C 3.695552 3.949659 5.314684 4.641368 2.882494 12 H 2.134626 5.576195 4.306828 5.002413 4.633380 13 H 1.090163 5.923554 2.463463 4.304892 5.303369 14 H 4.604018 3.734478 6.016170 4.940147 2.706446 15 O 4.782641 2.490554 5.468093 3.950020 2.078057 16 O 5.999897 4.849838 7.357765 6.299390 4.147422 17 S 4.803788 3.796942 5.993142 4.964174 3.103025 18 H 4.925730 1.811127 5.570545 3.719271 1.083906 19 H 4.052105 5.024621 5.935088 5.590400 3.962685 11 12 13 14 15 11 C 0.000000 12 H 2.663912 0.000000 13 H 4.592802 2.491506 0.000000 14 H 1.085082 3.700419 5.556058 0.000000 15 O 2.900404 4.783728 5.784455 2.876374 0.000000 16 O 2.941662 5.009458 6.849790 2.809054 2.598232 17 S 2.348146 4.208141 5.698964 2.521251 1.453880 18 H 2.682053 4.923663 6.009013 2.112119 2.207234 19 H 1.082589 2.453147 4.770860 1.792934 3.729685 16 17 18 19 16 O 0.000000 17 S 1.427879 0.000000 18 H 3.691928 2.986004 0.000000 19 H 3.057046 2.809669 3.710993 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 3.010617 0.270944 -0.592827 2 6 0 2.130772 1.197085 -0.143516 3 6 0 0.885528 0.815713 0.513655 4 6 0 0.584304 -0.606097 0.646439 5 6 0 1.565009 -1.555365 0.124932 6 6 0 2.718302 -1.140129 -0.450812 7 1 0 0.067346 2.805662 0.563694 8 1 0 3.947727 0.551921 -1.068127 9 1 0 2.328546 2.264512 -0.248308 10 6 0 -0.042309 1.766355 0.850657 11 6 0 -0.632118 -1.043607 1.105618 12 1 0 1.336057 -2.614422 0.236565 13 1 0 3.457185 -1.849783 -0.823505 14 1 0 -1.247512 -0.467837 1.789126 15 8 0 -1.459105 1.186277 -0.554518 16 8 0 -3.254907 -0.651103 -0.167290 17 16 0 -1.983766 -0.168747 -0.603609 18 1 0 -0.867100 1.593822 1.532422 19 1 0 -0.890529 -2.094716 1.125469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114172 0.6909257 0.5919793 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3210756607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372769983574E-02 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10169 -1.08054 -1.01847 -0.99247 Alpha occ. eigenvalues -- -0.90572 -0.84893 -0.77592 -0.74766 -0.71677 Alpha occ. eigenvalues -- -0.63688 -0.61355 -0.59379 -0.56139 -0.54488 Alpha occ. eigenvalues -- -0.54016 -0.53154 -0.51863 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44363 -0.43623 -0.42759 Alpha occ. eigenvalues -- -0.40143 -0.38041 -0.34386 -0.31285 Alpha virt. eigenvalues -- -0.03886 -0.01306 0.02284 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08865 0.10094 0.13862 0.14009 0.15603 Alpha virt. eigenvalues -- 0.16546 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21087 0.21234 0.21967 Alpha virt. eigenvalues -- 0.22121 0.22266 0.23443 0.27928 0.28867 Alpha virt. eigenvalues -- 0.29457 0.29991 0.33112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142390 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259810 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055080 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.852220 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845507 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856664 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089298 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839405 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.858719 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821373 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638931 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633323 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801758 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852374 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823281 Mulliken charges: 1 1 C -0.221112 2 C -0.069812 3 C -0.142390 4 C 0.204534 5 C -0.259810 6 C -0.055080 7 H 0.147780 8 H 0.154493 9 H 0.143336 10 C -0.089298 11 C -0.543475 12 H 0.160595 13 H 0.141281 14 H 0.178627 15 O -0.638931 16 O -0.633323 17 S 1.198242 18 H 0.147626 19 H 0.176719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066619 2 C 0.073523 3 C -0.142390 4 C 0.204534 5 C -0.099215 6 C 0.086200 10 C 0.206108 11 C -0.188130 15 O -0.638931 16 O -0.633323 17 S 1.198242 APT charges: 1 1 C -0.438877 2 C 0.038997 3 C -0.429759 4 C 0.488981 5 C -0.407875 6 C 0.118634 7 H 0.185781 8 H 0.201004 9 H 0.161279 10 C 0.038879 11 C -0.885835 12 H 0.183922 13 H 0.172911 14 H 0.186904 15 O -0.536107 16 O -0.836052 17 S 1.399945 18 H 0.129481 19 H 0.227768 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237873 2 C 0.200276 3 C -0.429759 4 C 0.488981 5 C -0.223953 6 C 0.291546 10 C 0.354141 11 C -0.471163 15 O -0.536107 16 O -0.836052 17 S 1.399945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8243 Y= 0.5569 Z= -0.3786 Tot= 2.9035 N-N= 3.373210756607D+02 E-N=-6.031584436355D+02 KE=-3.430485977714D+01 Exact polarizability: 159.973 11.139 117.256 -17.446 0.074 47.186 Approx polarizability: 127.259 14.934 106.591 -18.809 -1.835 37.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.2912 -3.2971 -2.3443 -1.7489 0.0198 0.2344 Low frequencies --- 0.2807 66.0299 95.9914 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2381152 37.5045638 41.2755919 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.2912 66.0298 95.9914 Red. masses -- 7.2479 7.5139 5.8647 Frc consts -- 0.5270 0.0193 0.0318 IR Inten -- 33.4205 3.0424 0.9133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.16 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.39 0.14 0.48 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 8 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 9 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 13 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 14 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.05 -0.02 17 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.19 4 5 6 A A A Frequencies -- 107.7739 158.4056 218.4364 Red. masses -- 4.9841 13.1385 5.5562 Frc consts -- 0.0341 0.1942 0.1562 IR Inten -- 3.9347 6.9633 38.7998 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 2 6 0.17 -0.01 0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 3 6 0.06 0.06 -0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 4 6 -0.03 0.08 -0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 5 6 -0.13 0.02 -0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 6 6 -0.04 -0.05 -0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 7 1 0.11 0.08 -0.17 -0.04 -0.01 0.13 -0.22 -0.13 -0.33 8 1 0.24 -0.12 0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 9 1 0.29 -0.02 0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 10 6 0.07 0.10 -0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 11 6 -0.03 0.14 -0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 12 1 -0.27 0.04 -0.32 -0.07 -0.05 0.05 0.03 -0.06 -0.21 13 1 -0.11 -0.09 -0.08 -0.01 -0.05 0.16 0.01 0.05 -0.16 14 1 0.06 0.17 0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 15 8 -0.15 0.04 0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 16 8 0.03 -0.25 -0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 17 16 -0.03 -0.01 0.06 0.11 0.14 -0.18 0.01 0.13 0.06 18 1 0.06 0.16 -0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 19 1 -0.07 0.15 0.02 -0.16 -0.04 -0.20 0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2435 291.7940 304.0847 Red. masses -- 3.7017 10.5599 10.8484 Frc consts -- 0.1248 0.5297 0.5910 IR Inten -- 8.2374 42.1662 109.6306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 2 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 3 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 4 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 5 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 6 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 7 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 8 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 9 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 10 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 11 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 12 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 13 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 14 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 15 8 -0.05 0.03 -0.01 -0.27 0.00 0.39 0.46 -0.19 0.20 16 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 17 16 -0.08 0.04 -0.04 0.08 -0.16 -0.29 -0.25 0.13 -0.21 18 1 -0.06 0.05 -0.14 0.04 -0.10 0.09 0.14 -0.14 0.24 19 1 0.00 0.00 -0.17 0.11 0.07 0.43 -0.03 0.15 0.34 10 11 12 A A A Frequencies -- 347.9577 419.6079 436.5356 Red. masses -- 2.7388 2.6530 2.5806 Frc consts -- 0.1954 0.2752 0.2897 IR Inten -- 15.6967 4.4603 8.3421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.12 2 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.15 4 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 0.29 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 8 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 10 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.02 0.03 11 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 12 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 13 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 14 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 15 8 0.05 -0.04 0.10 0.01 0.00 -0.03 0.02 -0.01 0.00 16 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 18 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.08 0.06 19 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 13 14 15 A A A Frequencies -- 448.2645 489.3811 558.2129 Red. masses -- 2.8239 4.8029 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.5753 0.5187 1.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 8 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 9 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 10 6 0.03 -0.03 -0.02 0.08 -0.20 -0.04 0.12 -0.08 -0.09 11 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 12 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 13 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.04 14 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 15 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 16 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 18 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 19 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 16 17 18 A A A Frequencies -- 707.3681 712.6594 747.6667 Red. masses -- 1.3996 1.7620 1.1256 Frc consts -- 0.4126 0.5273 0.3707 IR Inten -- 21.4258 0.5545 7.6274 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 3 6 0.05 0.01 0.10 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 4 6 -0.04 0.01 -0.09 0.08 -0.01 0.17 0.03 0.00 0.05 5 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.31 0.08 0.43 0.22 0.11 0.44 0.15 0.05 0.24 8 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 9 1 -0.17 0.00 -0.37 0.05 0.00 0.10 0.05 0.00 0.10 10 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.04 0.01 0.11 -0.23 -0.01 -0.50 0.04 -0.01 0.08 13 1 -0.09 -0.01 -0.14 -0.05 0.01 -0.12 0.05 0.00 0.09 14 1 0.01 0.03 -0.02 -0.23 0.07 -0.29 0.29 -0.19 0.47 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.26 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.8043 822.3763 855.4450 Red. masses -- 1.2857 5.2250 2.8845 Frc consts -- 0.5017 2.0820 1.2437 IR Inten -- 51.7124 5.4094 28.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 8 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 10 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 12 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 13 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 14 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.4528 897.8561 945.4477 Red. masses -- 4.4210 1.6050 1.5384 Frc consts -- 2.0793 0.7623 0.8102 IR Inten -- 84.3558 16.8312 6.3122 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 2 6 0.06 0.09 -0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 3 6 0.04 0.06 0.05 0.03 0.00 0.06 0.02 0.00 -0.01 4 6 -0.02 -0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 5 6 0.06 -0.12 0.03 0.04 0.04 0.11 -0.02 0.10 0.03 6 6 0.04 -0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 7 1 0.06 0.17 0.29 0.03 -0.06 -0.10 -0.23 0.12 0.20 8 1 0.21 -0.10 0.26 0.16 -0.01 0.32 -0.01 0.03 0.11 9 1 0.25 0.07 0.10 0.22 0.00 0.42 -0.10 -0.04 -0.12 10 6 -0.06 0.11 0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 11 6 -0.10 -0.07 0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 12 1 -0.03 -0.13 -0.34 -0.31 0.04 -0.53 -0.08 0.09 -0.02 13 1 0.08 0.06 -0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 14 1 0.14 -0.12 0.31 0.15 0.07 0.06 0.46 0.40 -0.05 15 8 0.10 0.29 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 16 8 -0.19 -0.09 0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 17 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 18 1 0.05 0.10 0.16 -0.08 0.04 -0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.5946 962.5781 985.6992 Red. masses -- 1.5448 1.5122 1.6818 Frc consts -- 0.8311 0.8255 0.9627 IR Inten -- 3.0162 1.4740 3.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 2 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 5 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 7 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 8 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 9 1 0.21 0.06 0.16 0.23 -0.03 0.55 -0.13 0.01 -0.27 10 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.03 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 13 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 14 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 19 1 -0.30 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 28 29 30 A A A Frequencies -- 1040.6253 1057.9452 1106.3541 Red. masses -- 1.3836 1.2665 1.7931 Frc consts -- 0.8827 0.8352 1.2931 IR Inten -- 122.4110 19.8964 4.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.10 0.13 -0.05 2 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.01 4 6 -0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 0.04 0.01 5 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 -0.06 -0.04 -0.11 -0.38 -0.10 -0.47 -0.05 0.02 0.02 8 1 -0.01 0.02 0.00 -0.01 0.04 0.02 0.04 0.34 -0.02 9 1 -0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.49 0.18 0.27 10 6 0.01 -0.02 0.01 0.08 0.01 0.09 0.01 0.01 -0.01 11 6 0.08 -0.01 0.09 -0.02 0.01 -0.03 0.00 -0.02 -0.01 12 1 -0.07 0.02 -0.07 0.01 0.00 -0.01 -0.53 0.07 0.28 13 1 -0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 -0.29 0.03 14 1 -0.43 0.20 -0.55 0.11 -0.06 0.15 0.06 0.02 0.02 15 8 0.03 0.06 0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 8 -0.07 -0.03 0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 17 16 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.08 -0.02 -0.10 -0.43 -0.16 -0.56 0.02 -0.05 -0.01 19 1 -0.31 0.08 -0.54 0.11 -0.02 0.13 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1166.9086 1178.5725 1194.4405 Red. masses -- 1.3700 11.5700 1.0588 Frc consts -- 1.0991 9.4688 0.8900 IR Inten -- 11.9604 266.6823 1.8169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 0.01 -0.02 -0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.07 -0.08 -0.18 0.02 -0.14 0.03 -0.01 -0.01 8 1 -0.13 0.53 0.07 0.05 -0.21 -0.02 -0.14 0.63 0.08 9 1 0.28 -0.13 -0.15 -0.18 0.07 0.10 0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 0.04 0.05 0.06 -0.01 0.00 0.00 11 6 -0.01 -0.05 0.00 0.01 0.00 0.04 0.00 0.01 0.00 12 1 -0.29 0.02 0.15 0.11 -0.02 -0.06 0.24 -0.08 -0.12 13 1 0.34 0.45 -0.17 -0.13 -0.19 0.07 -0.36 -0.48 0.18 14 1 0.04 0.05 -0.01 -0.11 0.12 -0.20 -0.03 -0.03 0.01 15 8 0.00 0.01 0.00 0.11 0.30 0.01 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 0.47 0.18 -0.16 0.00 0.00 0.00 17 16 -0.01 -0.01 0.00 -0.29 -0.24 0.07 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 -0.19 -0.09 -0.24 0.00 0.04 0.01 19 1 -0.18 0.01 0.07 0.03 -0.01 -0.26 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4344 1301.8572 1322.5752 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1459 1.2397 IR Inten -- 1.0038 27.1267 23.0165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 2 6 0.00 -0.03 0.00 0.03 0.02 -0.02 -0.04 0.00 0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 4 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 5 6 -0.01 -0.03 0.00 -0.03 0.02 0.01 0.02 -0.04 -0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 7 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 8 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 10 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 12 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 13 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 14 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 37 38 39 A A A Frequencies -- 1359.6394 1382.1541 1447.9907 Red. masses -- 1.9046 1.9543 6.5183 Frc consts -- 2.0745 2.1997 8.0522 IR Inten -- 7.2042 14.5207 16.8078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 8 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 9 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 10 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 11 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 12 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 13 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 14 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 15 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 19 1 0.11 -0.08 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 40 41 42 A A A Frequencies -- 1572.8384 1651.2141 1658.8556 Red. masses -- 8.3370 9.6260 9.8548 Frc consts -- 12.1514 15.4633 15.9778 IR Inten -- 140.4990 98.4863 17.8680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.07 -0.09 -0.02 4 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 5 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 7 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 8 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 10 6 0.15 -0.24 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 12 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 13 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 14 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.09 0.07 0.04 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.06 -0.08 -0.06 -0.02 0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.3099 2707.7959 2709.9465 Red. masses -- 9.6139 1.0962 1.0939 Frc consts -- 17.0374 4.7356 4.7332 IR Inten -- 48.6609 34.6810 63.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 8 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 11 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 12 1 -0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 13 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.02 0.01 0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8909 2746.8309 2756.4877 Red. masses -- 1.0704 1.0698 1.0721 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5918 50.2452 72.2665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 8 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 13 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 14 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2912 2765.5660 2776.0423 Red. masses -- 1.0567 1.0745 1.0549 Frc consts -- 4.7469 4.8422 4.7896 IR Inten -- 225.1769 209.1202 111.9391 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 7 1 0.07 0.69 -0.19 0.02 0.22 -0.06 0.02 0.17 -0.05 8 1 -0.19 -0.06 0.10 0.65 0.19 -0.33 0.11 0.03 -0.05 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 10 6 0.03 -0.05 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 12 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.16 0.02 13 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 14 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.36 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.248562612.062653048.65603 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01142 0.69093 0.59198 1 imaginary frequencies ignored. Zero-point vibrational energy 346302.4 (Joules/Mol) 82.76825 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.00 138.11 155.06 227.91 314.28 (Kelvin) 344.22 419.83 437.51 500.63 603.72 628.08 644.95 704.11 803.14 1017.74 1025.36 1075.72 1170.88 1183.21 1230.79 1285.48 1291.81 1360.29 1374.89 1384.93 1418.20 1497.23 1522.15 1591.79 1678.92 1695.70 1718.53 1829.31 1873.08 1902.89 1956.22 1988.61 2083.33 2262.96 2375.73 2386.72 2495.28 3895.91 3899.00 3947.84 3952.07 3965.97 3972.88 3979.03 3994.10 Zero-point correction= 0.131900 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.347 Vibrational 87.408 32.262 27.867 Vibration 1 0.597 1.970 4.268 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.972 Vibration 6 0.657 1.780 1.809 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.394 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856682D-44 -44.067180 -101.468433 Total V=0 0.400218D+17 16.602297 38.228201 Vib (Bot) 0.104582D-57 -57.980543 -133.505135 Vib (Bot) 1 0.312511D+01 0.494866 1.139471 Vib (Bot) 2 0.213961D+01 0.330334 0.760622 Vib (Bot) 3 0.190127D+01 0.279045 0.642524 Vib (Bot) 4 0.127688D+01 0.106149 0.244416 Vib (Bot) 5 0.906136D+00 -0.042807 -0.098566 Vib (Bot) 6 0.819869D+00 -0.086256 -0.198611 Vib (Bot) 7 0.654728D+00 -0.183939 -0.423535 Vib (Bot) 8 0.623962D+00 -0.204842 -0.471666 Vib (Bot) 9 0.530937D+00 -0.274957 -0.633112 Vib (Bot) 10 0.418586D+00 -0.378215 -0.870873 Vib (Bot) 11 0.397097D+00 -0.401104 -0.923576 Vib (Bot) 12 0.383097D+00 -0.416692 -0.959468 Vib (Bot) 13 0.338990D+00 -0.469813 -1.081784 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276855 Vib (V=0) 0.488578D+03 2.688934 6.191499 Vib (V=0) 1 0.366486D+01 0.564057 1.298790 Vib (V=0) 2 0.269725D+01 0.430921 0.992233 Vib (V=0) 3 0.246592D+01 0.391979 0.902565 Vib (V=0) 4 0.187128D+01 0.272139 0.626623 Vib (V=0) 5 0.153493D+01 0.186089 0.428485 Vib (V=0) 6 0.146030D+01 0.164443 0.378645 Vib (V=0) 7 0.132381D+01 0.121827 0.280517 Vib (V=0) 8 0.129958D+01 0.113803 0.262041 Vib (V=0) 9 0.122931D+01 0.089662 0.206454 Vib (V=0) 10 0.115208D+01 0.061484 0.141573 Vib (V=0) 11 0.113850D+01 0.056334 0.129714 Vib (V=0) 12 0.112989D+01 0.053037 0.122121 Vib (V=0) 13 0.110408D+01 0.043001 0.099014 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956861D+06 5.980849 13.771413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004430 -0.000012974 -0.000002470 2 6 -0.000014257 -0.000000543 0.000009658 3 6 0.000054332 -0.000045242 -0.000003191 4 6 0.000053793 0.000023006 -0.000017044 5 6 -0.000013042 0.000004814 0.000009344 6 6 0.000008183 0.000010422 -0.000003969 7 1 0.000014436 0.000014227 0.000010888 8 1 -0.000000396 -0.000000144 0.000000079 9 1 0.000000223 -0.000000143 0.000000233 10 6 -0.000072464 0.000003872 -0.000029029 11 6 -0.000017823 -0.000013717 0.000019592 12 1 0.000000074 0.000000160 -0.000000089 13 1 -0.000000044 -0.000000036 -0.000000229 14 1 0.000001169 0.000004314 0.000014660 15 8 0.000013022 0.000054984 -0.000000031 16 8 -0.000015607 -0.000003987 0.000004731 17 16 -0.000030050 -0.000020900 -0.000042805 18 1 0.000006812 -0.000001833 0.000015241 19 1 0.000007208 -0.000016279 0.000014430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072464 RMS 0.000020902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152160 RMS 0.000031521 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 --- -0.04638 0.00551 0.00700 0.00865 0.01086 Eigenvalues --- 0.01496 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02522 0.02692 0.02820 0.03043 0.03253 Eigenvalues --- 0.03490 0.06195 0.07608 0.07987 0.08865 Eigenvalues --- 0.09868 0.10365 0.10811 0.10943 0.11154 Eigenvalues --- 0.11250 0.13818 0.14800 0.14982 0.16398 Eigenvalues --- 0.19383 0.22348 0.25552 0.26235 0.26446 Eigenvalues --- 0.26660 0.27212 0.27429 0.27739 0.28039 Eigenvalues --- 0.30909 0.40263 0.41084 0.43459 0.45178 Eigenvalues --- 0.49217 0.62248 0.64066 0.67302 0.70981 Eigenvalues --- 0.92512 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.69526 0.31193 -0.28447 0.25511 -0.24078 R19 R18 A29 R9 R7 1 0.16540 -0.15994 0.14701 -0.12440 -0.11167 Angle between quadratic step and forces= 70.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033730 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55899 0.00000 0.00000 0.00003 0.00003 2.55901 R2 2.73635 -0.00002 0.00000 -0.00002 -0.00002 2.73633 R3 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75664 -0.00001 0.00000 -0.00007 -0.00007 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75791 0.00000 0.00000 -0.00006 -0.00006 2.75785 R7 2.58980 0.00008 0.00000 0.00013 0.00013 2.58993 R8 2.76111 -0.00001 0.00000 -0.00001 -0.00001 2.76110 R9 2.59240 0.00003 0.00000 0.00000 0.00000 2.59240 R10 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04800 0.00001 0.00000 0.00004 0.00004 2.04805 R14 3.92696 0.00003 0.00000 -0.00093 -0.00093 3.92603 R15 2.04829 0.00001 0.00000 0.00002 0.00002 2.04830 R16 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05049 R17 2.04580 0.00001 0.00000 0.00001 0.00001 2.04580 R18 2.74744 0.00004 0.00000 0.00009 0.00009 2.74753 R19 4.17107 0.00000 0.00000 0.00005 0.00005 4.17112 R20 2.69830 0.00002 0.00000 -0.00002 -0.00002 2.69828 A1 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A4 2.12388 0.00001 0.00000 -0.00001 -0.00001 2.12387 A5 2.11726 -0.00001 0.00000 -0.00001 -0.00001 2.11725 A6 2.04200 -0.00001 0.00000 0.00002 0.00002 2.04202 A7 2.06222 -0.00001 0.00000 0.00003 0.00003 2.06225 A8 2.10292 -0.00005 0.00000 0.00007 0.00007 2.10299 A9 2.11026 0.00006 0.00000 -0.00010 -0.00010 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12254 0.00002 0.00000 -0.00002 -0.00002 2.12252 A12 2.10300 -0.00002 0.00000 0.00003 0.00003 2.10303 A13 2.12250 0.00001 0.00000 -0.00002 -0.00002 2.12249 A14 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A19 2.13129 -0.00002 0.00000 -0.00007 -0.00007 2.13122 A20 1.67265 0.00015 0.00000 0.00040 0.00040 1.67305 A21 2.16450 -0.00001 0.00000 -0.00012 -0.00012 2.16438 A22 1.72909 -0.00009 0.00000 -0.00006 -0.00006 1.72903 A23 1.97816 0.00002 0.00000 0.00007 0.00007 1.97823 A24 2.14659 0.00000 0.00000 0.00005 0.00005 2.14664 A25 2.12638 -0.00001 0.00000 0.00000 0.00000 2.12638 A26 1.94794 0.00000 0.00000 0.00003 0.00003 1.94797 A27 2.12826 0.00009 0.00000 -0.00002 -0.00002 2.12823 A28 1.87633 0.00006 0.00000 -0.00009 -0.00009 1.87624 A29 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 D1 0.02042 -0.00001 0.00000 0.00001 0.00001 0.02043 D2 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D3 -3.12320 -0.00001 0.00000 0.00001 0.00001 -3.12319 D4 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D7 -3.13479 -0.00001 0.00000 -0.00002 -0.00002 -3.13481 D8 0.00596 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 -0.02953 0.00002 0.00000 0.00000 0.00000 -0.02953 D10 -3.03855 -0.00001 0.00000 0.00003 0.00003 -3.03852 D11 3.12321 0.00001 0.00000 0.00000 0.00000 3.12322 D12 0.11419 -0.00001 0.00000 0.00004 0.00004 0.11423 D13 0.01407 -0.00001 0.00000 0.00000 0.00000 0.01407 D14 -3.00412 -0.00003 0.00000 -0.00014 -0.00014 -3.00427 D15 3.02251 0.00000 0.00000 -0.00002 -0.00002 3.02249 D16 0.00431 -0.00002 0.00000 -0.00016 -0.00016 0.00415 D17 0.10203 -0.00005 0.00000 -0.00052 -0.00052 0.10151 D18 1.92678 -0.00006 0.00000 -0.00035 -0.00035 1.92643 D19 -2.88405 0.00002 0.00000 0.00046 0.00046 -2.88359 D20 -2.90331 -0.00006 0.00000 -0.00050 -0.00050 -2.90380 D21 -1.07856 -0.00008 0.00000 -0.00032 -0.00032 -1.07889 D22 0.39380 0.00000 0.00000 0.00048 0.00048 0.39428 D23 0.01005 0.00000 0.00000 -0.00001 -0.00001 0.01004 D24 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D25 3.02970 0.00003 0.00000 0.00013 0.00013 3.02983 D26 -0.13144 0.00002 0.00000 0.00014 0.00014 -0.13130 D27 -0.49666 0.00000 0.00000 0.00044 0.00044 -0.49622 D28 3.04812 0.00003 0.00000 0.00018 0.00018 3.04830 D29 2.77196 -0.00002 0.00000 0.00029 0.00029 2.77225 D30 0.03356 0.00000 0.00000 0.00003 0.00003 0.03359 D31 -0.02014 0.00001 0.00000 0.00001 0.00001 -0.02013 D32 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D33 -3.14134 0.00001 0.00000 0.00000 0.00000 -3.14134 D34 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D35 0.98848 0.00002 0.00000 -0.00003 -0.00003 0.98845 D36 -3.13259 0.00001 0.00000 -0.00001 -0.00001 -3.13261 D37 1.82049 0.00000 0.00000 -0.00007 -0.00007 1.82042 D38 1.33192 0.00000 0.00000 -0.00007 -0.00007 1.33185 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-8.134873D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,15) 2.0781 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,18) 2.2072 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1835 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8779 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9385 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6893 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3098 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9977 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1564 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4884 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.909 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 117.5119 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6126 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4928 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6104 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0015 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3784 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6456 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.53 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1136 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8357 -DE/DX = 0.0002 ! ! A21 A(3,10,18) 124.0165 -DE/DX = 0.0 ! ! A22 A(7,10,15) 99.0695 -DE/DX = -0.0001 ! ! A23 A(7,10,18) 113.3401 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.9907 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.8327 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6089 -DE/DX = 0.0 ! ! A27 A(10,15,17) 121.9402 -DE/DX = 0.0001 ! ! A28 A(17,15,18) 107.5057 -DE/DX = 0.0001 ! ! A29 A(15,17,16) 128.7396 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.17 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4962 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9461 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3877 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.77 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6102 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6919 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0961 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.947 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5427 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8059 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1237 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1768 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2472 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.8462 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 110.3962 -DE/DX = -0.0001 ! ! D19 D(2,3,10,18) -165.2437 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.3471 -DE/DX = -0.0001 ! ! D21 D(4,3,10,15) -61.7971 -DE/DX = -0.0001 ! ! D22 D(4,3,10,18) 22.563 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5761 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4564 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5888 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5308 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4567 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6444 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8218 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9228 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.154 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8961 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9855 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) 56.636 -DE/DX = 0.0 ! ! D36 D(7,10,15,17) -179.4844 -DE/DX = 0.0 ! ! D37 D(10,15,17,16) 104.3064 -DE/DX = 0.0 ! ! D38 D(18,15,17,16) 76.3133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C8H8O2S1|DR1615|01-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,3.0134799976,0.2528451654,-0.5925570066|C,2. 1387961105,1.1873886499,-0.1506275651|C,0.8905566911,0.8181267907,0.50 77755183|C,0.5805608202,-0.6008785914,0.6500360961|C,1.556039364,-1.55 96588223,0.1361841844|C,2.7124488612,-1.1554145516,-0.4411293628|H,0.0 844226989,2.8133002213,0.5431681057|H,3.9527873702,0.5248410458,-1.068 7425405|H,2.3431613967,2.2528463435,-0.262565106|C,-0.0318492587,1.776 6853091,0.8371759167|C,-0.6389866237,-1.0278190683,1.110871877|H,1.320 5407541,-2.6165107883,0.2548711359|H,3.4474058197,-1.8720948665,-0.808 0932405|H,-1.251602682,-0.44361729,1.789704383|O,-1.4506393137,1.19551 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BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 10:27:38 2017.