Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4368. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoTS.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 -0.09152 -1.63355 1.16085 C 0.7107 -1.5641 0.04824 C 1.55344 -0.36541 -0.20053 C 1.05678 0.90836 0.3869 C -0.13338 0.79265 1.25117 C -0.52785 -0.41442 1.76657 H 3.05011 -1.39628 -1.32137 H -0.51268 -2.57488 1.50023 H 0.91596 -2.44599 -0.56129 C 2.69727 -0.46952 -0.89189 C 1.6444 2.09539 0.16965 H -0.54293 1.72463 1.64326 H -1.26465 -0.4677 2.57047 H 1.29504 3.01979 0.60363 S -1.41679 0.36189 -0.79162 O -0.68788 -0.83046 -1.17885 O -2.76404 0.53881 -0.37028 H 3.36313 0.3618 -1.07503 H 2.52102 2.22512 -0.44663 Add virtual bond connecting atoms O16 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4295 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4863 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3406 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4754 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3422 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3705 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0918 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0794 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4502 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5817 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5794 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.2474 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.503 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4245 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.15 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8413 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 89.8836 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 94.8907 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.7887 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.4969 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7003 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6808 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.1631 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.153 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.4358 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.5121 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.6126 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.2603 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.4485 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9389 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3763 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.5967 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0268 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4127 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.6592 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 112.9245 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 131.0973 calculate D2E/DX2 analytically ! ! A29 A(2,16,15) 119.2924 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 24.8318 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -168.2456 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -68.6715 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -164.0557 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.8668 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) 102.4409 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.8824 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 172.368 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.2063 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 1.044 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -26.8265 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 151.8575 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 165.6709 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -15.6451 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) 70.2471 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) -111.0689 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) 53.0906 calculate D2E/DX2 analytically ! ! D18 D(3,2,16,15) -67.5935 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,15) 175.4704 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 5.8543 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -174.7801 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -172.7826 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 6.5829 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.8024 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -177.9939 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.6219 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.5817 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 16.9798 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -176.6367 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -162.3995 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 3.9839 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.1995 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,19) 0.0582 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 0.1324 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,19) 179.3901 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -20.4861 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 166.4338 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 173.6828 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 0.6027 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,2) -108.1305 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.091518 -1.633551 1.160850 2 6 0 0.710695 -1.564097 0.048244 3 6 0 1.553436 -0.365408 -0.200531 4 6 0 1.056782 0.908360 0.386903 5 6 0 -0.133382 0.792652 1.251174 6 6 0 -0.527846 -0.414424 1.766567 7 1 0 3.050111 -1.396284 -1.321366 8 1 0 -0.512679 -2.574884 1.500233 9 1 0 0.915963 -2.445986 -0.561291 10 6 0 2.697271 -0.469517 -0.891894 11 6 0 1.644395 2.095393 0.169652 12 1 0 -0.542933 1.724625 1.643260 13 1 0 -1.264650 -0.467696 2.570469 14 1 0 1.295042 3.019789 0.603627 15 16 0 -1.416789 0.361891 -0.791624 16 8 0 -0.687880 -0.830458 -1.178851 17 8 0 -2.764043 0.538810 -0.370284 18 1 0 3.363133 0.361803 -1.075028 19 1 0 2.521019 2.225117 -0.446631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373412 0.000000 3 C 2.483429 1.486256 0.000000 4 C 2.894633 2.519426 1.488029 0.000000 5 C 2.428245 2.777368 2.508766 1.475413 0.000000 6 C 1.429526 2.410055 2.864195 2.482796 1.370498 7 H 4.010926 2.716038 2.135184 3.493269 4.641555 8 H 1.085663 2.150955 3.470333 3.979410 3.397969 9 H 2.154260 1.091511 2.205748 3.488630 3.856803 10 C 3.653228 2.455290 1.340589 2.495009 3.768077 11 C 4.230944 3.778677 2.490151 1.342212 2.455059 12 H 3.422549 3.864111 3.487487 2.191759 1.090888 13 H 2.173127 3.386104 3.953544 3.471388 2.146808 14 H 4.887394 4.654237 3.488982 2.135853 2.723940 15 S 3.090354 2.990150 3.114577 2.793941 2.450655 16 O 2.544564 2.000000 2.489353 2.918719 2.974387 17 O 3.769073 4.083037 4.414414 3.912621 3.100635 18 H 4.573314 3.465005 2.137425 2.784820 4.221666 19 H 4.929367 4.228512 2.776257 2.138368 3.461263 6 7 8 9 10 6 C 0.000000 7 H 4.827127 0.000000 8 H 2.176867 4.695103 0.000000 9 H 3.410389 2.496833 2.511476 0.000000 10 C 4.179932 1.080666 4.523121 2.681191 0.000000 11 C 3.683470 4.048578 5.313652 4.657147 2.968870 12 H 2.142653 5.607053 4.301994 4.937856 4.662637 13 H 1.091777 5.884371 2.480142 4.298444 5.261633 14 H 4.058222 5.127140 5.947447 5.601378 4.046985 15 S 2.817308 4.829596 3.833363 3.657726 4.198426 16 O 2.978957 3.783259 3.201751 2.358733 3.416412 17 O 3.236567 6.201091 4.273472 4.742145 5.578060 18 H 4.880257 1.802647 5.502547 3.759820 1.080742 19 H 4.600109 3.762930 6.002800 4.940501 2.736855 11 12 13 14 15 11 C 0.000000 12 H 2.663342 0.000000 13 H 4.560251 2.487341 0.000000 14 H 1.079301 2.477184 4.752162 0.000000 15 S 3.646907 2.923923 3.466270 4.045389 0.000000 16 O 3.977257 3.809694 3.810730 4.683333 1.450155 17 O 4.706252 3.223949 3.450980 4.855917 1.422646 18 H 2.740187 4.950124 5.949293 3.762947 4.788316 19 H 1.079399 3.742451 5.539443 1.799324 4.370007 16 17 18 19 16 O 0.000000 17 O 2.615173 0.000000 18 H 4.224094 6.170112 0.000000 19 H 4.491071 5.548093 2.139154 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 -0.091518 -1.633551 1.160850 2 6 0 0.710695 -1.564097 0.048244 3 6 0 1.553436 -0.365408 -0.200531 4 6 0 1.056782 0.908360 0.386903 5 6 0 -0.133382 0.792652 1.251174 6 6 0 -0.527846 -0.414424 1.766567 7 1 0 3.050111 -1.396284 -1.321366 8 1 0 -0.512679 -2.574884 1.500233 9 1 0 0.915963 -2.445986 -0.561291 10 6 0 2.697271 -0.469517 -0.891894 11 6 0 1.644395 2.095393 0.169652 12 1 0 -0.542933 1.724625 1.643260 13 1 0 -1.264650 -0.467696 2.570469 14 1 0 1.295042 3.019789 0.603627 15 16 0 -1.416789 0.361891 -0.791624 16 8 0 -0.687880 -0.830458 -1.178851 17 8 0 -2.764043 0.538810 -0.370284 18 1 0 3.363133 0.361803 -1.075028 19 1 0 2.521019 2.225117 -0.446631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5151865 0.9327972 0.8597702 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 346.7073691734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535819152708E-02 A.U. after 20 cycles NFock= 19 Conv=0.67D-08 -V/T= 1.0002 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=1.41D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=9.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.81D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.39D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.53D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.72D-07 Max=4.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.63D-08 Max=8.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.12D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.72D-09 Max=4.12D-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 -- -1.17632 -1.11050 -1.08045 -1.01650 -0.99340 Alpha occ. eigenvalues -- -0.90269 -0.84562 -0.77245 -0.74568 -0.71967 Alpha occ. eigenvalues -- -0.63361 -0.60935 -0.60058 -0.58212 -0.54755 Alpha occ. eigenvalues -- -0.54338 -0.52739 -0.52411 -0.51269 -0.49221 Alpha occ. eigenvalues -- -0.47701 -0.45487 -0.44356 -0.43615 -0.42884 Alpha occ. eigenvalues -- -0.40335 -0.37700 -0.35000 -0.31550 Alpha virt. eigenvalues -- -0.03063 -0.01622 0.01426 0.02804 0.04637 Alpha virt. eigenvalues -- 0.08341 0.10077 0.13482 0.13653 0.15040 Alpha virt. eigenvalues -- 0.16473 0.17676 0.18922 0.19573 0.20512 Alpha virt. eigenvalues -- 0.21062 0.21224 0.21403 0.21823 0.22197 Alpha virt. eigenvalues -- 0.22327 0.22829 0.23491 0.27969 0.28960 Alpha virt. eigenvalues -- 0.29436 0.30110 0.33159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324584 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.927724 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.992775 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.910962 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.311277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.024931 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841709 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832029 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853313 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.336201 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396110 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832713 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853540 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839635 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.825355 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.609034 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.608744 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840794 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838572 Mulliken charges: 1 1 C -0.324584 2 C 0.072276 3 C 0.007225 4 C 0.089038 5 C -0.311277 6 C -0.024931 7 H 0.158291 8 H 0.167971 9 H 0.146687 10 C -0.336201 11 C -0.396110 12 H 0.167287 13 H 0.146460 14 H 0.160365 15 S 1.174645 16 O -0.609034 17 O -0.608744 18 H 0.159206 19 H 0.161428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156613 2 C 0.218964 3 C 0.007225 4 C 0.089038 5 C -0.143990 6 C 0.121529 10 C -0.018703 11 C -0.074316 15 S 1.174645 16 O -0.609034 17 O -0.608744 APT charges: 1 1 C -0.324584 2 C 0.072276 3 C 0.007225 4 C 0.089038 5 C -0.311277 6 C -0.024931 7 H 0.158291 8 H 0.167971 9 H 0.146687 10 C -0.336201 11 C -0.396110 12 H 0.167287 13 H 0.146460 14 H 0.160365 15 S 1.174645 16 O -0.609034 17 O -0.608744 18 H 0.159206 19 H 0.161428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.156613 2 C 0.218964 3 C 0.007225 4 C 0.089038 5 C -0.143990 6 C 0.121529 10 C -0.018703 11 C -0.074316 15 S 1.174645 16 O -0.609034 17 O -0.608744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0131 Y= 0.4041 Z= -0.0994 Tot= 2.0557 N-N= 3.467073691734D+02 E-N=-6.216596384875D+02 KE=-3.449924164827D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.489 -12.757 97.668 -28.028 3.633 63.158 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 0.000021102 -0.000022095 -0.000016183 2 6 0.007725581 -0.004062701 0.006806877 3 6 -0.000001311 -0.000001502 -0.000001609 4 6 0.000006237 0.000003017 -0.000004107 5 6 0.001202066 0.000395638 0.001916660 6 6 -0.000003626 0.000027675 0.000005063 7 1 -0.000000075 -0.000000689 0.000000926 8 1 -0.000002765 0.000004982 0.000002549 9 1 0.000002809 0.000005177 -0.000001134 10 6 -0.000002444 0.000003253 0.000003591 11 6 -0.000004818 -0.000002535 0.000007136 12 1 0.000001356 -0.000001262 -0.000000666 13 1 0.000000798 -0.000003653 -0.000002736 14 1 0.000000662 -0.000001475 -0.000001334 15 16 -0.001200080 -0.000397439 -0.001911555 16 8 -0.007745442 0.004059935 -0.006797928 17 8 0.000001664 -0.000005054 -0.000002356 18 1 -0.000001844 -0.000001255 -0.000001049 19 1 0.000000130 -0.000000014 -0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.007745442 RMS 0.002118176 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012941075 RMS 0.001662626 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02336 0.00190 0.00786 0.01054 0.01144 Eigenvalues --- 0.01704 0.01834 0.01940 0.01975 0.02082 Eigenvalues --- 0.02366 0.02844 0.03883 0.04282 0.04426 Eigenvalues --- 0.04546 0.06382 0.07750 0.08295 0.08529 Eigenvalues --- 0.08603 0.10187 0.10526 0.10698 0.10808 Eigenvalues --- 0.10993 0.13657 0.13751 0.14865 0.15431 Eigenvalues --- 0.17790 0.18242 0.26012 0.26198 0.26854 Eigenvalues --- 0.26931 0.27148 0.27846 0.27948 0.28086 Eigenvalues --- 0.28329 0.36939 0.37890 0.38969 0.45658 Eigenvalues --- 0.49470 0.56924 0.59093 0.69821 0.75536 Eigenvalues --- 0.76956 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.75527 0.22054 -0.21802 -0.20344 0.19005 D30 D37 D4 D12 R18 1 -0.17867 0.17772 -0.15898 0.15206 -0.14225 RFO step: Lambda0=4.155839497D-03 Lambda=-1.28778291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06517378 RMS(Int)= 0.00225573 Iteration 2 RMS(Cart)= 0.00320131 RMS(Int)= 0.00094171 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00094169 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59537 0.00032 0.00000 0.03317 0.03317 2.62854 R2 2.70141 0.00040 0.00000 -0.03793 -0.03783 2.66358 R3 2.05161 0.00000 0.00000 -0.00113 -0.00113 2.05047 R4 2.80862 0.00026 0.00000 0.00752 0.00737 2.81598 R5 2.06266 0.00000 0.00000 0.00023 0.00023 2.06288 R6 3.77945 0.01294 0.00000 -0.18440 -0.18440 3.59505 R7 2.81197 0.00036 0.00000 -0.00005 -0.00014 2.81183 R8 2.53335 -0.00001 0.00000 -0.00205 -0.00205 2.53130 R9 2.78813 0.00015 0.00000 0.00386 0.00393 2.79206 R10 2.53641 -0.00001 0.00000 -0.00174 -0.00174 2.53467 R11 2.58987 0.00005 0.00000 0.03457 0.03467 2.62453 R12 2.06148 0.00000 0.00000 0.00078 0.00078 2.06226 R13 2.06316 0.00000 0.00000 0.00094 0.00094 2.06410 R14 2.04216 0.00000 0.00000 0.00030 0.00030 2.04247 R15 2.04231 0.00000 0.00000 0.00101 0.00101 2.04332 R16 2.03958 0.00000 0.00000 -0.00016 -0.00016 2.03942 R17 2.03977 0.00000 0.00000 -0.00038 -0.00038 2.03939 R18 2.74040 -0.00024 0.00000 0.04506 0.04506 2.78546 R19 2.68841 0.00000 0.00000 0.01456 0.01456 2.70297 A1 2.06964 0.00049 0.00000 -0.01300 -0.01527 2.05437 A2 2.12196 -0.00032 0.00000 -0.00880 -0.00775 2.11421 A3 2.08126 -0.00009 0.00000 0.01916 0.02018 2.10143 A4 2.10317 -0.00087 0.00000 -0.02239 -0.02545 2.07772 A5 2.11926 0.00037 0.00000 -0.00345 -0.00389 2.11537 A6 1.67813 0.00155 0.00000 0.03671 0.03718 1.71531 A7 2.03927 0.00032 0.00000 0.00775 0.00730 2.04656 A8 1.56876 0.00142 0.00000 0.02858 0.02922 1.59799 A9 1.65615 -0.00223 0.00000 0.01590 0.01563 1.67178 A10 2.02089 0.00046 0.00000 -0.01123 -0.01344 2.00745 A11 2.10307 -0.00021 0.00000 0.00323 0.00433 2.10739 A12 2.15898 -0.00026 0.00000 0.00811 0.00920 2.16818 A13 2.01901 0.00012 0.00000 -0.01089 -0.01295 2.00606 A14 2.14960 -0.00006 0.00000 0.00354 0.00456 2.15416 A15 2.11452 -0.00007 0.00000 0.00742 0.00844 2.12296 A16 2.11945 -0.00032 0.00000 -0.02128 -0.02610 2.09335 A17 2.03352 0.00017 0.00000 0.00182 -0.00073 2.03279 A18 2.10509 0.00019 0.00000 -0.01087 -0.01299 2.09209 A19 2.09894 0.00016 0.00000 -0.00859 -0.01081 2.08813 A20 2.06732 -0.00008 0.00000 0.01679 0.01770 2.08501 A21 2.11078 -0.00003 0.00000 -0.01104 -0.01009 2.10069 A22 2.15332 0.00000 0.00000 0.00172 0.00172 2.15505 A23 2.15717 0.00000 0.00000 -0.00195 -0.00195 2.15522 A24 1.97269 0.00000 0.00000 0.00022 0.00022 1.97291 A25 2.15396 0.00000 0.00000 -0.00011 -0.00011 2.15385 A26 2.15826 0.00000 0.00000 0.00020 0.00020 2.15846 A27 1.97090 0.00000 0.00000 -0.00011 -0.00011 1.97080 A28 2.28808 -0.00001 0.00000 -0.04984 -0.04984 2.23824 A29 2.08204 0.00623 0.00000 0.00890 0.00890 2.09094 D1 0.43340 0.00005 0.00000 0.12194 0.12137 0.55476 D2 -2.93644 -0.00082 0.00000 0.02822 0.02837 -2.90807 D3 -1.19854 -0.00241 0.00000 0.06984 0.07003 -1.12851 D4 -2.86331 0.00068 0.00000 0.10391 0.10346 -2.75985 D5 0.05004 -0.00019 0.00000 0.01020 0.01046 0.06050 D6 1.78793 -0.00178 0.00000 0.05181 0.05212 1.84006 D7 -0.01540 -0.00033 0.00000 0.00434 0.00445 -0.01096 D8 3.00839 0.00015 0.00000 -0.02344 -0.02369 2.98470 D9 -3.00557 -0.00091 0.00000 0.02439 0.02472 -2.98085 D10 0.01822 -0.00044 0.00000 -0.00338 -0.00342 0.01480 D11 -0.46821 -0.00010 0.00000 -0.10908 -0.10848 -0.57669 D12 2.65041 -0.00051 0.00000 -0.10407 -0.10376 2.54666 D13 2.89150 0.00072 0.00000 -0.01832 -0.01791 2.87359 D14 -0.27306 0.00030 0.00000 -0.01331 -0.01318 -0.28624 D15 1.22604 0.00249 0.00000 -0.05103 -0.05106 1.17499 D16 -1.93852 0.00207 0.00000 -0.04602 -0.04633 -1.98485 D17 0.92661 -0.00044 0.00000 -0.04435 -0.04504 0.88157 D18 -1.17973 0.00016 0.00000 -0.02759 -0.02704 -1.20677 D19 3.06254 -0.00020 0.00000 -0.03875 -0.03862 3.02392 D20 0.10218 0.00043 0.00000 -0.02261 -0.02289 0.07929 D21 -3.05049 0.00003 0.00000 -0.01611 -0.01657 -3.06706 D22 -3.01563 0.00087 0.00000 -0.02772 -0.02771 -3.04334 D23 0.11489 0.00046 0.00000 -0.02122 -0.02140 0.09350 D24 0.03146 0.00022 0.00000 -0.00351 -0.00337 0.02809 D25 -3.10658 0.00022 0.00000 -0.00285 -0.00270 -3.10928 D26 -3.13499 -0.00022 0.00000 0.00164 0.00150 -3.13350 D27 0.01015 -0.00022 0.00000 0.00231 0.00216 0.01232 D28 0.29635 -0.00050 0.00000 0.14623 0.14547 0.44182 D29 -3.08289 -0.00025 0.00000 0.00387 0.00349 -3.07941 D30 -2.83441 -0.00010 0.00000 0.13989 0.13930 -2.69511 D31 0.06953 0.00014 0.00000 -0.00247 -0.00268 0.06685 D32 -3.12762 0.00021 0.00000 -0.00091 -0.00084 -3.12846 D33 0.00102 0.00021 0.00000 -0.00236 -0.00229 -0.00127 D34 0.00231 -0.00021 0.00000 0.00583 0.00576 0.00807 D35 3.13095 -0.00021 0.00000 0.00438 0.00431 3.13525 D36 -0.35755 0.00046 0.00000 -0.14309 -0.14245 -0.50000 D37 2.90482 -0.00002 0.00000 -0.11651 -0.11596 2.78886 D38 3.03134 0.00021 0.00000 0.00343 0.00280 3.03414 D39 0.01052 -0.00027 0.00000 0.03001 0.02929 0.03981 D40 -1.88723 0.00000 0.00000 0.03815 0.03815 -1.84909 Item Value Threshold Converged? Maximum Force 0.012941 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.227187 0.001800 NO RMS Displacement 0.065603 0.001200 NO Predicted change in Energy= 1.719432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080338 -1.619951 1.159921 2 6 0 0.667039 -1.540129 -0.010479 3 6 0 1.550633 -0.359631 -0.225527 4 6 0 1.047691 0.916293 0.351602 5 6 0 -0.196990 0.796207 1.138582 6 6 0 -0.524471 -0.413338 1.737446 7 1 0 3.064842 -1.416864 -1.297440 8 1 0 -0.448670 -2.572469 1.526531 9 1 0 0.856346 -2.424362 -0.621997 10 6 0 2.714551 -0.485014 -0.876564 11 6 0 1.664907 2.095691 0.186896 12 1 0 -0.620970 1.725383 1.523038 13 1 0 -1.233240 -0.444161 2.567964 14 1 0 1.306248 3.018978 0.615388 15 16 0 -1.427268 0.384044 -0.710970 16 8 0 -0.674641 -0.807466 -1.142864 17 8 0 -2.779325 0.458245 -0.250170 18 1 0 3.402427 0.334625 -1.032065 19 1 0 2.577353 2.220053 -0.375812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390964 0.000000 3 C 2.483534 1.490154 0.000000 4 C 2.891084 2.511973 1.487956 0.000000 5 C 2.419067 2.743238 2.500188 1.477494 0.000000 6 C 1.409505 2.396788 2.856957 2.481970 1.388842 7 H 3.996502 2.724138 2.135315 3.497408 4.633728 8 H 1.085063 2.161697 3.458840 3.973791 3.400269 9 H 2.167875 1.091631 2.214122 3.484894 3.818536 10 C 3.639609 2.460829 1.339505 2.500095 3.765556 11 C 4.218845 3.775431 2.492339 1.341291 2.461914 12 H 3.408138 3.830693 3.481469 2.193472 1.091299 13 H 2.166622 3.385347 3.944704 3.459154 2.157653 14 H 4.872248 4.646047 3.490252 2.134881 2.733891 15 S 3.054579 2.929035 3.107507 2.745500 2.259271 16 O 2.513194 1.902417 2.448246 2.858531 2.829295 17 O 3.686704 3.991036 4.406593 3.901024 2.951492 18 H 4.555746 3.469970 2.135799 2.792428 4.228542 19 H 4.916038 4.233408 2.780560 2.137472 3.466656 6 7 8 9 10 6 C 0.000000 7 H 4.806326 0.000000 8 H 2.170732 4.653494 0.000000 9 H 3.393794 2.519669 2.518169 0.000000 10 C 4.162865 1.080826 4.487572 2.697925 0.000000 11 C 3.673255 4.062156 5.296560 4.662505 2.982069 12 H 2.151607 5.604822 4.301306 4.899390 4.665795 13 H 1.092276 5.861827 2.495963 4.296908 5.239418 14 H 4.048621 5.140842 5.930784 5.600311 4.060443 15 S 2.728663 4.875066 3.834714 3.620766 4.235250 16 O 2.911025 3.791964 3.208109 2.286826 3.414895 17 O 3.129639 6.226323 4.215904 4.654652 5.609347 18 H 4.863144 1.803358 5.461553 3.776598 1.081278 19 H 4.584967 3.783413 5.978628 4.959139 2.754444 11 12 13 14 15 11 C 0.000000 12 H 2.673506 0.000000 13 H 4.529856 2.484687 0.000000 14 H 1.079213 2.492264 4.717509 0.000000 15 S 3.646566 2.727655 3.387474 4.021718 0.000000 16 O 3.958543 3.677667 3.770182 4.653713 1.473999 17 O 4.756411 3.067312 3.338652 4.898821 1.430350 18 H 2.757933 4.964926 5.920822 3.783361 4.840609 19 H 1.079196 3.752279 5.503134 1.799018 4.418173 16 17 18 19 16 O 0.000000 17 O 2.613163 0.000000 18 H 4.235461 6.232231 0.000000 19 H 4.508848 5.640368 2.160152 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 -0.124556 -1.588729 1.187525 2 6 0 0.661549 -1.546135 0.040789 3 6 0 1.560627 -0.377898 -0.177022 4 6 0 1.048585 0.916748 0.348064 5 6 0 -0.222214 0.826647 1.096355 6 6 0 -0.578358 -0.363745 1.716848 7 1 0 3.101307 -1.474280 -1.168900 8 1 0 -0.511938 -2.528322 1.567605 9 1 0 0.864223 -2.448113 -0.539744 10 6 0 2.744380 -0.528886 -0.785468 11 6 0 1.679770 2.087039 0.171753 12 1 0 -0.651608 1.768853 1.441033 13 1 0 -1.314313 -0.366977 2.523958 14 1 0 1.314164 3.024138 0.562751 15 16 0 -1.393973 0.371868 -0.781000 16 8 0 -0.636536 -0.836054 -1.155017 17 8 0 -2.759877 0.467704 -0.367451 18 1 0 3.443168 0.281575 -0.940417 19 1 0 2.611169 2.189798 -0.363598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5793806 0.9473245 0.8593460 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 348.4034684337 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.011469 0.009718 0.002084 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.625572236282E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0002 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 -0.004509876 0.002391549 0.005007063 2 6 -0.000349906 0.001753434 -0.006442362 3 6 0.001163739 0.000250799 -0.000146120 4 6 0.001844998 0.000491197 -0.000092235 5 6 -0.001655499 0.005064809 -0.004284002 6 6 -0.000655963 -0.008307477 0.002018271 7 1 -0.000000041 -0.000002850 0.000020287 8 1 0.000318350 -0.000050447 0.000382729 9 1 0.000156990 -0.000267932 -0.000076033 10 6 -0.000153791 0.000138058 0.000117402 11 6 -0.000114257 -0.000364340 0.000040882 12 1 0.000522730 0.000696296 0.001289879 13 1 0.000432677 -0.000038332 0.000307238 14 1 -0.000008502 0.000022113 0.000022790 15 16 -0.001248037 0.004751589 0.001021610 16 8 0.005389191 -0.006606625 0.000198629 17 8 -0.001077332 0.000059207 0.000781214 18 1 -0.000032982 0.000009206 -0.000063012 19 1 -0.000022490 0.000009744 -0.000104229 ------------------------------------------------------------------- Cartesian Forces: Max 0.008307477 RMS 0.002384707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006486155 RMS 0.001292125 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04564 0.00192 0.00813 0.01062 0.01323 Eigenvalues --- 0.01714 0.01829 0.01939 0.01984 0.02072 Eigenvalues --- 0.02362 0.02841 0.04177 0.04284 0.04426 Eigenvalues --- 0.04602 0.06378 0.07724 0.08289 0.08529 Eigenvalues --- 0.08603 0.10161 0.10489 0.10693 0.10805 Eigenvalues --- 0.10939 0.13631 0.13726 0.14862 0.15398 Eigenvalues --- 0.17779 0.18216 0.26012 0.26179 0.26854 Eigenvalues --- 0.26930 0.27133 0.27792 0.27946 0.28079 Eigenvalues --- 0.28236 0.36900 0.37840 0.38963 0.45648 Eigenvalues --- 0.49450 0.56877 0.59040 0.69476 0.75535 Eigenvalues --- 0.76945 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 D1 1 0.76125 0.21131 -0.20652 0.17996 -0.17809 R18 D30 D11 D4 D12 1 -0.17285 -0.17192 0.16644 -0.15216 0.13482 RFO step: Lambda0=9.084033230D-04 Lambda=-4.53871455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02366013 RMS(Int)= 0.00024940 Iteration 2 RMS(Cart)= 0.00037717 RMS(Int)= 0.00010205 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62854 0.00557 0.00000 -0.00596 -0.00597 2.62257 R2 2.66358 -0.00305 0.00000 0.00664 0.00665 2.67023 R3 2.05047 0.00007 0.00000 0.00077 0.00077 2.05124 R4 2.81598 0.00094 0.00000 -0.00313 -0.00315 2.81284 R5 2.06288 0.00029 0.00000 -0.00017 -0.00017 2.06272 R6 3.59505 -0.00404 0.00000 0.09050 0.09050 3.68555 R7 2.81183 0.00055 0.00000 0.00020 0.00019 2.81202 R8 2.53130 -0.00021 0.00000 0.00070 0.00070 2.53200 R9 2.79206 0.00193 0.00000 0.00042 0.00043 2.79249 R10 2.53467 -0.00035 0.00000 0.00032 0.00032 2.53500 R11 2.62453 0.00649 0.00000 -0.00382 -0.00380 2.62073 R12 2.06226 0.00084 0.00000 0.00072 0.00072 2.06298 R13 2.06410 -0.00005 0.00000 -0.00070 -0.00070 2.06340 R14 2.04247 -0.00001 0.00000 -0.00002 -0.00002 2.04245 R15 2.04332 0.00000 0.00000 -0.00028 -0.00028 2.04304 R16 2.03942 0.00003 0.00000 0.00015 0.00015 2.03957 R17 2.03939 0.00004 0.00000 0.00022 0.00022 2.03961 R18 2.78546 0.00560 0.00000 -0.00716 -0.00716 2.77829 R19 2.70297 0.00127 0.00000 -0.00232 -0.00232 2.70065 A1 2.05437 0.00037 0.00000 0.00818 0.00783 2.06219 A2 2.11421 0.00001 0.00000 0.00033 0.00042 2.11463 A3 2.10143 -0.00031 0.00000 -0.00545 -0.00537 2.09606 A4 2.07772 -0.00009 0.00000 0.01056 0.01012 2.08784 A5 2.11537 -0.00015 0.00000 0.00066 0.00055 2.11592 A6 1.71531 0.00020 0.00000 -0.01565 -0.01557 1.69974 A7 2.04656 0.00019 0.00000 -0.00078 -0.00087 2.04569 A8 1.59799 -0.00009 0.00000 -0.01041 -0.01031 1.58768 A9 1.67178 0.00007 0.00000 -0.00701 -0.00705 1.66473 A10 2.00745 0.00003 0.00000 0.00606 0.00575 2.01321 A11 2.10739 0.00012 0.00000 -0.00202 -0.00186 2.10553 A12 2.16818 -0.00015 0.00000 -0.00406 -0.00390 2.16428 A13 2.00606 0.00043 0.00000 0.00644 0.00616 2.01222 A14 2.15416 -0.00031 0.00000 -0.00246 -0.00232 2.15184 A15 2.12296 -0.00012 0.00000 -0.00400 -0.00386 2.11910 A16 2.09335 -0.00064 0.00000 0.00656 0.00622 2.09958 A17 2.03279 0.00016 0.00000 0.00025 0.00027 2.03306 A18 2.09209 0.00012 0.00000 0.00153 0.00155 2.09365 A19 2.08813 -0.00029 0.00000 0.00433 0.00404 2.09217 A20 2.08501 0.00013 0.00000 -0.00328 -0.00318 2.08183 A21 2.10069 0.00020 0.00000 0.00090 0.00099 2.10169 A22 2.15505 -0.00001 0.00000 -0.00068 -0.00068 2.15437 A23 2.15522 0.00001 0.00000 0.00073 0.00073 2.15595 A24 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97287 A25 2.15385 0.00000 0.00000 0.00003 0.00003 2.15388 A26 2.15846 -0.00001 0.00000 0.00007 0.00007 2.15853 A27 1.97080 0.00001 0.00000 -0.00008 -0.00009 1.97071 A28 2.23824 0.00013 0.00000 0.00935 0.00935 2.24759 A29 2.09094 -0.00184 0.00000 -0.01223 -0.01223 2.07871 D1 0.55476 0.00000 0.00000 -0.04995 -0.05006 0.50471 D2 -2.90807 -0.00016 0.00000 -0.01264 -0.01265 -2.92072 D3 -1.12851 0.00001 0.00000 -0.03105 -0.03103 -1.15954 D4 -2.75985 0.00039 0.00000 -0.03056 -0.03063 -2.79048 D5 0.06050 0.00023 0.00000 0.00675 0.00677 0.06727 D6 1.84006 0.00040 0.00000 -0.01167 -0.01160 1.82845 D7 -0.01096 0.00036 0.00000 0.00768 0.00766 -0.00329 D8 2.98470 0.00062 0.00000 0.02288 0.02286 3.00756 D9 -2.98085 -0.00006 0.00000 -0.01214 -0.01213 -2.99298 D10 0.01480 0.00020 0.00000 0.00306 0.00306 0.01787 D11 -0.57669 -0.00008 0.00000 0.04547 0.04556 -0.53113 D12 2.54666 -0.00011 0.00000 0.04457 0.04464 2.59130 D13 2.87359 0.00014 0.00000 0.00946 0.00948 2.88307 D14 -0.28624 0.00011 0.00000 0.00856 0.00856 -0.27768 D15 1.17499 0.00009 0.00000 0.02290 0.02288 1.19787 D16 -1.98485 0.00006 0.00000 0.02200 0.02196 -1.96289 D17 0.88157 0.00050 0.00000 0.02129 0.02119 0.90276 D18 -1.20677 0.00058 0.00000 0.01424 0.01431 -1.19246 D19 3.02392 0.00040 0.00000 0.01695 0.01698 3.04090 D20 0.07929 -0.00008 0.00000 -0.00010 -0.00011 0.07918 D21 -3.06706 -0.00009 0.00000 -0.00225 -0.00227 -3.06933 D22 -3.04334 -0.00006 0.00000 0.00080 0.00081 -3.04252 D23 0.09350 -0.00007 0.00000 -0.00134 -0.00135 0.09215 D24 0.02809 0.00000 0.00000 0.00027 0.00028 0.02837 D25 -3.10928 -0.00005 0.00000 -0.00093 -0.00092 -3.11020 D26 -3.13350 -0.00003 0.00000 -0.00060 -0.00061 -3.13411 D27 0.01232 -0.00007 0.00000 -0.00180 -0.00181 0.01050 D28 0.44182 0.00029 0.00000 -0.04141 -0.04145 0.40037 D29 -3.07941 -0.00067 0.00000 -0.01781 -0.01783 -3.09724 D30 -2.69511 0.00029 0.00000 -0.03931 -0.03934 -2.73445 D31 0.06685 -0.00067 0.00000 -0.01572 -0.01572 0.05113 D32 -3.12846 0.00001 0.00000 0.00029 0.00029 -3.12817 D33 -0.00127 0.00009 0.00000 0.00179 0.00179 0.00052 D34 0.00807 0.00001 0.00000 -0.00197 -0.00197 0.00610 D35 3.13525 0.00008 0.00000 -0.00046 -0.00047 3.13479 D36 -0.50000 -0.00031 0.00000 0.03995 0.04000 -0.46000 D37 2.78886 -0.00055 0.00000 0.02496 0.02498 2.81384 D38 3.03414 0.00069 0.00000 0.01578 0.01579 3.04992 D39 0.03981 0.00044 0.00000 0.00079 0.00077 0.04058 D40 -1.84909 0.00083 0.00000 -0.00234 -0.00234 -1.85143 Item Value Threshold Converged? Maximum Force 0.006486 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.089150 0.001800 NO RMS Displacement 0.023743 0.001200 NO Predicted change in Energy= 2.343271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089267 -1.623323 1.161067 2 6 0 0.685446 -1.550237 0.011946 3 6 0 1.551707 -0.361643 -0.217045 4 6 0 1.049831 0.913627 0.362716 5 6 0 -0.181796 0.798109 1.171058 6 6 0 -0.530148 -0.414935 1.745927 7 1 0 3.060450 -1.407589 -1.307470 8 1 0 -0.469838 -2.573522 1.522365 9 1 0 0.882329 -2.435725 -0.595189 10 6 0 2.707848 -0.477691 -0.884232 11 6 0 1.660710 2.094476 0.183985 12 1 0 -0.591196 1.728073 1.570214 13 1 0 -1.242130 -0.450546 2.573014 14 1 0 1.305055 3.018556 0.613473 15 16 0 -1.424881 0.378986 -0.748945 16 8 0 -0.684847 -0.820178 -1.168313 17 8 0 -2.772664 0.482369 -0.285063 18 1 0 3.385536 0.347670 -1.052653 19 1 0 2.563982 2.219660 -0.393376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387805 0.000000 3 C 2.486729 1.488489 0.000000 4 C 2.893272 2.515241 1.488058 0.000000 5 C 2.423219 2.758691 2.505371 1.477723 0.000000 6 C 1.413025 2.402763 2.861856 2.484891 1.386830 7 H 4.007610 2.720634 2.135260 3.495734 4.639004 8 H 1.085472 2.159435 3.464765 3.976731 3.402099 9 H 2.165279 1.091543 2.211985 3.487664 3.835319 10 C 3.649600 2.458373 1.339877 2.497933 3.768544 11 C 4.223640 3.776859 2.491029 1.341462 2.459615 12 H 3.413383 3.847769 3.486150 2.194161 1.091681 13 H 2.167508 3.388796 3.949412 3.464025 2.156137 14 H 4.877605 4.649690 3.489462 2.135122 2.729838 15 S 3.072662 2.958772 3.113121 2.765110 2.325368 16 O 2.534909 1.950308 2.473326 2.891235 2.888697 17 O 3.704842 4.022217 4.406492 3.900906 2.988742 18 H 4.567234 3.467839 2.136421 2.789103 4.227723 19 H 4.921843 4.231465 2.778294 2.137767 3.465192 6 7 8 9 10 6 C 0.000000 7 H 4.816741 0.000000 8 H 2.170971 4.672291 0.000000 9 H 3.399928 2.511697 2.516223 0.000000 10 C 4.172086 1.080818 4.503544 2.692576 0.000000 11 C 3.679220 4.055634 5.302895 4.662157 2.975505 12 H 2.151066 5.607848 4.303573 4.919091 4.666197 13 H 1.091906 5.872502 2.491450 4.300206 5.249344 14 H 4.054539 5.134412 5.936975 5.602566 4.053972 15 S 2.766811 4.860246 3.845551 3.642726 4.222753 16 O 2.946345 3.793635 3.218725 2.322607 3.421751 17 O 3.155781 6.216307 4.231818 4.687262 5.596136 18 H 4.873007 1.803204 5.479780 3.771287 1.081132 19 H 4.592532 3.773457 5.987380 4.953917 2.745421 11 12 13 14 15 11 C 0.000000 12 H 2.669637 0.000000 13 H 4.539942 2.485096 0.000000 14 H 1.079293 2.485251 4.728914 0.000000 15 S 3.651594 2.809549 3.428838 4.034360 0.000000 16 O 3.978135 3.741909 3.800620 4.676575 1.470209 17 O 4.740643 3.122921 3.373643 4.885428 1.429124 18 H 2.748751 4.959773 5.932782 3.773329 4.820097 19 H 1.079314 3.748666 5.515066 1.799132 4.407441 16 17 18 19 16 O 0.000000 17 O 2.614525 0.000000 18 H 4.236185 6.207316 0.000000 19 H 4.516197 5.613350 2.148009 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 -0.119415 -1.598435 1.187421 2 6 0 0.680240 -1.554691 0.054001 3 6 0 1.558773 -0.376445 -0.181612 4 6 0 1.052703 0.913958 0.359745 5 6 0 -0.196704 0.823155 1.143583 6 6 0 -0.565041 -0.375147 1.736624 7 1 0 3.083882 -1.454529 -1.216558 8 1 0 -0.513701 -2.538367 1.560669 9 1 0 0.884464 -2.454198 -0.529649 10 6 0 2.728209 -0.513665 -0.821035 11 6 0 1.674791 2.087053 0.169019 12 1 0 -0.608645 1.763903 1.513807 13 1 0 -1.294827 -0.388730 2.548712 14 1 0 1.315893 3.022254 0.570847 15 16 0 -1.400930 0.370135 -0.793413 16 8 0 -0.659720 -0.842134 -1.170936 17 8 0 -2.757675 0.491448 -0.361070 18 1 0 3.414602 0.303858 -0.992405 19 1 0 2.591029 2.194434 -0.391244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5525303 0.9406591 0.8590444 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 347.5828982620 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002209 -0.003049 0.000040 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643826382145E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0002 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 0.000894956 -0.000645617 -0.001111606 2 6 0.000600682 -0.000466733 0.001744076 3 6 -0.000432483 -0.000038109 -0.000029187 4 6 -0.000365166 -0.000092815 0.000009307 5 6 0.000646011 -0.000882295 0.000638307 6 6 -0.000040068 0.001576322 -0.000335052 7 1 0.000002304 -0.000002924 -0.000011769 8 1 -0.000123547 0.000012108 -0.000113045 9 1 -0.000075432 0.000094530 -0.000022581 10 6 0.000015087 -0.000040655 -0.000068779 11 6 0.000023525 0.000084665 -0.000059140 12 1 -0.000219821 -0.000165723 -0.000386920 13 1 -0.000138054 -0.000015825 -0.000081662 14 1 0.000002972 -0.000006924 -0.000006908 15 16 0.000326633 -0.000862849 0.000338143 16 8 -0.001196803 0.001426070 -0.000244784 17 8 0.000072366 0.000019229 -0.000294214 18 1 0.000011822 0.000004336 0.000018194 19 1 -0.000004984 0.000003209 0.000017619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744076 RMS 0.000521545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255828 RMS 0.000294438 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05760 0.00183 0.00811 0.01063 0.01383 Eigenvalues --- 0.01705 0.01833 0.01937 0.01977 0.02065 Eigenvalues --- 0.02412 0.02841 0.04268 0.04407 0.04445 Eigenvalues --- 0.04665 0.06455 0.07749 0.08281 0.08529 Eigenvalues --- 0.08603 0.10175 0.10503 0.10696 0.10808 Eigenvalues --- 0.10954 0.13670 0.13750 0.14864 0.15440 Eigenvalues --- 0.17801 0.18230 0.26012 0.26197 0.26854 Eigenvalues --- 0.26931 0.27139 0.27840 0.27947 0.28087 Eigenvalues --- 0.28316 0.36922 0.37868 0.38969 0.45657 Eigenvalues --- 0.49468 0.56909 0.59069 0.69628 0.75535 Eigenvalues --- 0.76950 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 0.76976 0.20255 -0.19622 -0.18167 -0.17643 D37 D11 D30 D4 D12 1 0.17380 0.17114 -0.16916 -0.15533 0.14612 RFO step: Lambda0=3.394866276D-05 Lambda=-3.09898607D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747034 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00004053 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62257 -0.00126 0.00000 0.00163 0.00164 2.62421 R2 2.67023 0.00066 0.00000 -0.00208 -0.00207 2.66816 R3 2.05124 0.00000 0.00000 -0.00009 -0.00009 2.05115 R4 2.81284 -0.00029 0.00000 0.00017 0.00017 2.81301 R5 2.06272 -0.00008 0.00000 0.00007 0.00007 2.06279 R6 3.68555 0.00090 0.00000 -0.01321 -0.01321 3.67234 R7 2.81202 -0.00028 0.00000 -0.00021 -0.00022 2.81181 R8 2.53200 0.00006 0.00000 -0.00001 -0.00001 2.53199 R9 2.79249 -0.00052 0.00000 0.00016 0.00016 2.79265 R10 2.53500 0.00009 0.00000 -0.00012 -0.00012 2.53487 R11 2.62073 -0.00101 0.00000 0.00236 0.00236 2.62309 R12 2.06298 -0.00020 0.00000 0.00005 0.00005 2.06303 R13 2.06340 0.00003 0.00000 0.00013 0.00013 2.06353 R14 2.04245 0.00001 0.00000 0.00003 0.00003 2.04248 R15 2.04304 0.00001 0.00000 0.00009 0.00009 2.04313 R16 2.03957 -0.00001 0.00000 -0.00001 -0.00001 2.03955 R17 2.03961 -0.00001 0.00000 -0.00002 -0.00002 2.03959 R18 2.77829 -0.00088 0.00000 0.00284 0.00284 2.78113 R19 2.70065 -0.00016 0.00000 0.00118 0.00118 2.70183 A1 2.06219 -0.00030 0.00000 -0.00181 -0.00182 2.06038 A2 2.11463 0.00012 0.00000 -0.00017 -0.00017 2.11447 A3 2.09606 0.00016 0.00000 0.00140 0.00140 2.09747 A4 2.08784 0.00033 0.00000 0.00033 0.00032 2.08816 A5 2.11592 -0.00002 0.00000 -0.00064 -0.00063 2.11528 A6 1.69974 -0.00045 0.00000 -0.00038 -0.00038 1.69935 A7 2.04569 -0.00023 0.00000 -0.00020 -0.00020 2.04549 A8 1.58768 -0.00016 0.00000 -0.00151 -0.00151 1.58617 A9 1.66473 0.00034 0.00000 0.00372 0.00372 1.66845 A10 2.01321 0.00002 0.00000 -0.00095 -0.00096 2.01224 A11 2.10553 -0.00006 0.00000 0.00027 0.00028 2.10581 A12 2.16428 0.00004 0.00000 0.00072 0.00073 2.16500 A13 2.01222 -0.00022 0.00000 -0.00153 -0.00155 2.01067 A14 2.15184 0.00011 0.00000 0.00079 0.00080 2.15264 A15 2.11910 0.00012 0.00000 0.00075 0.00076 2.11986 A16 2.09958 0.00030 0.00000 -0.00126 -0.00129 2.09829 A17 2.03306 -0.00008 0.00000 -0.00004 -0.00004 2.03302 A18 2.09365 -0.00010 0.00000 -0.00112 -0.00112 2.09253 A19 2.09217 0.00000 0.00000 -0.00127 -0.00129 2.09088 A20 2.08183 -0.00002 0.00000 0.00113 0.00113 2.08296 A21 2.10169 0.00001 0.00000 -0.00029 -0.00029 2.10140 A22 2.15437 0.00001 0.00000 0.00017 0.00017 2.15453 A23 2.15595 -0.00001 0.00000 -0.00017 -0.00017 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15388 0.00000 0.00000 0.00004 0.00004 2.15392 A26 2.15853 0.00001 0.00000 0.00000 0.00000 2.15853 A27 1.97071 -0.00001 0.00000 -0.00005 -0.00005 1.97067 A28 2.24759 -0.00001 0.00000 -0.00317 -0.00317 2.24441 A29 2.07871 -0.00020 0.00000 0.00167 0.00167 2.08039 D1 0.50471 -0.00010 0.00000 0.00692 0.00692 0.51163 D2 -2.92072 0.00018 0.00000 0.00480 0.00480 -2.91592 D3 -1.15954 0.00029 0.00000 0.00884 0.00884 -1.15070 D4 -2.79048 -0.00029 0.00000 0.00282 0.00282 -2.78766 D5 0.06727 -0.00001 0.00000 0.00070 0.00070 0.06797 D6 1.82845 0.00011 0.00000 0.00475 0.00475 1.83320 D7 -0.00329 -0.00007 0.00000 -0.00090 -0.00090 -0.00420 D8 3.00756 -0.00018 0.00000 -0.00471 -0.00471 3.00285 D9 -2.99298 0.00012 0.00000 0.00329 0.00329 -2.98969 D10 0.01787 0.00001 0.00000 -0.00052 -0.00052 0.01735 D11 -0.53113 0.00010 0.00000 -0.00166 -0.00166 -0.53279 D12 2.59130 0.00018 0.00000 0.00103 0.00103 2.59233 D13 2.88307 -0.00020 0.00000 0.00045 0.00045 2.88352 D14 -0.27768 -0.00012 0.00000 0.00314 0.00315 -0.27454 D15 1.19787 -0.00048 0.00000 -0.00295 -0.00294 1.19492 D16 -1.96289 -0.00040 0.00000 -0.00025 -0.00025 -1.96314 D17 0.90276 -0.00014 0.00000 -0.00452 -0.00453 0.89823 D18 -1.19246 -0.00041 0.00000 -0.00458 -0.00458 -1.19703 D19 3.04090 -0.00018 0.00000 -0.00446 -0.00445 3.03644 D20 0.07918 -0.00011 0.00000 -0.00901 -0.00901 0.07017 D21 -3.06933 0.00001 0.00000 -0.00700 -0.00700 -3.07633 D22 -3.04252 -0.00020 0.00000 -0.01181 -0.01180 -3.05433 D23 0.09215 -0.00008 0.00000 -0.00979 -0.00979 0.08236 D24 0.02837 -0.00004 0.00000 -0.00192 -0.00192 0.02646 D25 -3.11020 -0.00003 0.00000 -0.00187 -0.00187 -3.11208 D26 -3.13411 0.00005 0.00000 0.00100 0.00100 -3.13311 D27 0.01050 0.00006 0.00000 0.00104 0.00105 0.01155 D28 0.40037 -0.00005 0.00000 0.01498 0.01498 0.41535 D29 -3.09724 0.00029 0.00000 0.00747 0.00747 -3.08976 D30 -2.73445 -0.00017 0.00000 0.01300 0.01300 -2.72144 D31 0.05113 0.00016 0.00000 0.00550 0.00550 0.05663 D32 -3.12817 -0.00007 0.00000 -0.00087 -0.00087 -3.12904 D33 0.00052 -0.00007 0.00000 -0.00133 -0.00133 -0.00080 D34 0.00610 0.00006 0.00000 0.00126 0.00126 0.00735 D35 3.13479 0.00005 0.00000 0.00080 0.00080 3.13559 D36 -0.46000 0.00011 0.00000 -0.01024 -0.01024 -0.47024 D37 2.81384 0.00023 0.00000 -0.00650 -0.00650 2.80734 D38 3.04992 -0.00025 0.00000 -0.00269 -0.00269 3.04723 D39 0.04058 -0.00013 0.00000 0.00105 0.00105 0.04163 D40 -1.85143 -0.00054 0.00000 -0.00789 -0.00789 -1.85932 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.031766 0.001800 NO RMS Displacement 0.007468 0.001200 NO Predicted change in Energy= 1.473713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087346 -1.622811 1.163378 2 6 0 0.685805 -1.549643 0.012166 3 6 0 1.552626 -0.361623 -0.218271 4 6 0 1.050713 0.913569 0.361336 5 6 0 -0.187249 0.797565 1.160028 6 6 0 -0.531982 -0.414315 1.742494 7 1 0 3.058584 -1.407901 -1.312423 8 1 0 -0.465615 -2.573293 1.526204 9 1 0 0.882260 -2.435760 -0.594260 10 6 0 2.706845 -0.477863 -0.888734 11 6 0 1.664680 2.093704 0.189076 12 1 0 -0.601781 1.727751 1.553404 13 1 0 -1.246104 -0.447385 2.567929 14 1 0 1.307857 3.017484 0.618221 15 16 0 -1.423215 0.380540 -0.735621 16 8 0 -0.680679 -0.817319 -1.159546 17 8 0 -2.775131 0.477241 -0.280479 18 1 0 3.383784 0.347675 -1.059576 19 1 0 2.572074 2.218519 -0.381847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388671 0.000000 3 C 2.487782 1.488580 0.000000 4 C 2.893385 2.514456 1.487943 0.000000 5 C 2.422439 2.754849 2.504114 1.477808 0.000000 6 C 1.411928 2.401252 2.862336 2.485115 1.388077 7 H 4.009072 2.721159 2.135364 3.496032 4.638160 8 H 1.085424 2.160079 3.465252 3.976729 3.402095 9 H 2.165714 1.091581 2.211968 3.487054 3.830896 10 C 3.650970 2.458645 1.339872 2.498306 3.768279 11 C 4.222718 3.776701 2.491409 1.341398 2.460156 12 H 3.412188 3.843775 3.485080 2.194232 1.091709 13 H 2.167282 3.388093 3.950083 3.463613 2.157141 14 H 4.876077 4.648968 3.489699 2.135081 2.730740 15 S 3.066620 2.955124 3.110319 2.758216 2.301089 16 O 2.529197 1.943318 2.466031 2.882148 2.869102 17 O 3.703934 4.021440 4.408746 3.903766 2.979061 18 H 4.568707 3.468074 2.136361 2.789703 4.228630 19 H 4.920981 4.232292 2.779058 2.137699 3.465595 6 7 8 9 10 6 C 0.000000 7 H 4.817873 0.000000 8 H 2.170800 4.672893 0.000000 9 H 3.398050 2.511700 2.516357 0.000000 10 C 4.173416 1.080834 4.504138 2.692431 0.000000 11 C 3.678123 4.056934 5.301597 4.662815 2.976700 12 H 2.151528 5.607455 4.303285 4.914230 4.666453 13 H 1.091974 5.874527 2.492757 4.299187 5.251215 14 H 4.052930 5.135803 5.935186 5.602599 4.055310 15 S 2.750845 4.859809 3.841612 3.642354 4.221102 16 O 2.933660 3.788700 3.216045 2.319844 3.415244 17 O 3.149446 6.216985 4.231280 4.686207 5.597701 18 H 4.874982 1.803257 5.480528 3.771161 1.081178 19 H 4.591274 3.775393 5.985790 4.956097 2.746921 11 12 13 14 15 11 C 0.000000 12 H 2.670610 0.000000 13 H 4.537482 2.485081 0.000000 14 H 1.079285 2.486905 4.725399 0.000000 15 S 3.650355 2.780174 3.410318 4.030523 0.000000 16 O 3.974110 3.720713 3.788221 4.671237 1.471713 17 O 4.748195 3.106501 3.362482 4.891961 1.429749 18 H 2.750103 4.961552 5.935215 3.775229 4.818015 19 H 1.079303 3.749587 5.512414 1.799090 4.411990 16 17 18 19 16 O 0.000000 17 O 2.614454 0.000000 18 H 4.229311 6.209348 0.000000 19 H 4.516806 5.624493 2.149010 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 -0.122730 -1.597253 1.187774 2 6 0 0.679805 -1.554311 0.055299 3 6 0 1.560016 -0.376957 -0.179084 4 6 0 1.052016 0.913788 0.359330 5 6 0 -0.206523 0.823013 1.128587 6 6 0 -0.573901 -0.373543 1.728625 7 1 0 3.086265 -1.456330 -1.211215 8 1 0 -0.516341 -2.537149 1.561687 9 1 0 0.885702 -2.454832 -0.526267 10 6 0 2.730057 -0.515014 -0.817205 11 6 0 1.677933 2.086079 0.176822 12 1 0 -0.624733 1.764184 1.490698 13 1 0 -1.308909 -0.383979 2.536128 14 1 0 1.316464 3.021290 0.576293 15 16 0 -1.396795 0.371525 -0.788291 16 8 0 -0.651688 -0.839909 -1.166683 17 8 0 -2.759139 0.486468 -0.369975 18 1 0 3.416546 0.302425 -0.988882 19 1 0 2.600305 2.192713 -0.373410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5596339 0.9425621 0.8591228 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 347.7922918482 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000133 0.001327 -0.000003 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644151603746E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0002 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 0.000005396 0.000084237 0.000148189 2 6 -0.000117775 0.000067868 -0.000202700 3 6 -0.000000823 -0.000037068 0.000036825 4 6 0.000124254 0.000042503 -0.000035844 5 6 -0.000111551 0.000215981 -0.000106837 6 6 0.000004007 -0.000356271 0.000166704 7 1 0.000000353 -0.000000573 -0.000000642 8 1 -0.000001855 -0.000004326 0.000000715 9 1 -0.000027879 0.000021211 -0.000009883 10 6 0.000005482 0.000001885 0.000015288 11 6 -0.000003018 -0.000022892 0.000005825 12 1 0.000027678 0.000051960 0.000074796 13 1 0.000004847 -0.000003386 0.000008335 14 1 0.000000204 0.000002208 0.000001940 15 16 -0.000090728 0.000117835 -0.000257964 16 8 0.000199454 -0.000177568 0.000062596 17 8 -0.000018105 -0.000003650 0.000096714 18 1 -0.000000111 -0.000000012 -0.000000355 19 1 0.000000170 0.000000058 -0.000003703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356271 RMS 0.000095523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389908 RMS 0.000083597 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06081 0.00096 0.00801 0.01063 0.01359 Eigenvalues --- 0.01690 0.01826 0.01933 0.01962 0.02078 Eigenvalues --- 0.02408 0.02843 0.04235 0.04417 0.04550 Eigenvalues --- 0.04809 0.06713 0.07755 0.08346 0.08529 Eigenvalues --- 0.08609 0.10176 0.10500 0.10697 0.10808 Eigenvalues --- 0.10950 0.13736 0.13855 0.14865 0.15495 Eigenvalues --- 0.17878 0.18365 0.26012 0.26200 0.26854 Eigenvalues --- 0.26931 0.27145 0.27848 0.27947 0.28090 Eigenvalues --- 0.28333 0.36924 0.37891 0.38994 0.45709 Eigenvalues --- 0.49540 0.56966 0.59079 0.70276 0.75538 Eigenvalues --- 0.76972 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 0.77248 -0.20377 0.20189 -0.18664 -0.17810 R18 D37 D11 D4 D12 1 -0.17382 0.16856 0.16766 -0.15107 0.14151 RFO step: Lambda0=2.696142548D-07 Lambda=-2.54450355D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205725 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62421 0.00014 0.00000 -0.00037 -0.00037 2.62384 R2 2.66816 -0.00009 0.00000 0.00039 0.00039 2.66854 R3 2.05115 0.00000 0.00000 0.00006 0.00006 2.05121 R4 2.81301 0.00000 0.00000 -0.00014 -0.00014 2.81287 R5 2.06279 -0.00002 0.00000 -0.00008 -0.00008 2.06271 R6 3.67234 -0.00003 0.00000 0.00148 0.00148 3.67382 R7 2.81181 0.00006 0.00000 0.00005 0.00005 2.81186 R8 2.53199 0.00000 0.00000 0.00004 0.00004 2.53203 R9 2.79265 0.00015 0.00000 0.00006 0.00006 2.79271 R10 2.53487 -0.00002 0.00000 -0.00001 -0.00001 2.53486 R11 2.62309 0.00028 0.00000 -0.00019 -0.00019 2.62290 R12 2.06303 0.00006 0.00000 0.00002 0.00002 2.06305 R13 2.06353 0.00000 0.00000 -0.00003 -0.00003 2.06350 R14 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R15 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R17 2.03959 0.00000 0.00000 0.00000 0.00000 2.03959 R18 2.78113 0.00010 0.00000 -0.00060 -0.00060 2.78054 R19 2.70183 0.00005 0.00000 -0.00018 -0.00018 2.70165 A1 2.06038 0.00010 0.00000 0.00031 0.00031 2.06069 A2 2.11447 -0.00005 0.00000 -0.00006 -0.00006 2.11441 A3 2.09747 -0.00004 0.00000 -0.00033 -0.00033 2.09713 A4 2.08816 -0.00008 0.00000 -0.00013 -0.00013 2.08803 A5 2.11528 -0.00001 0.00000 0.00013 0.00014 2.11542 A6 1.69935 0.00023 0.00000 0.00130 0.00130 1.70065 A7 2.04549 0.00006 0.00000 0.00020 0.00020 2.04569 A8 1.58617 0.00003 0.00000 -0.00030 -0.00030 1.58588 A9 1.66845 -0.00018 0.00000 -0.00179 -0.00179 1.66666 A10 2.01224 0.00004 0.00000 0.00024 0.00024 2.01249 A11 2.10581 -0.00001 0.00000 -0.00008 -0.00008 2.10573 A12 2.16500 -0.00003 0.00000 -0.00016 -0.00016 2.16485 A13 2.01067 0.00002 0.00000 0.00016 0.00016 2.01083 A14 2.15264 -0.00002 0.00000 -0.00005 -0.00005 2.15259 A15 2.11986 0.00000 0.00000 -0.00011 -0.00011 2.11975 A16 2.09829 -0.00009 0.00000 -0.00026 -0.00026 2.09803 A17 2.03302 0.00003 0.00000 0.00016 0.00016 2.03318 A18 2.09253 0.00004 0.00000 0.00032 0.00032 2.09286 A19 2.09088 -0.00003 0.00000 0.00003 0.00003 2.09090 A20 2.08296 0.00001 0.00000 -0.00016 -0.00016 2.08280 A21 2.10140 0.00002 0.00000 0.00012 0.00012 2.10152 A22 2.15453 0.00000 0.00000 -0.00003 -0.00003 2.15451 A23 2.15578 0.00000 0.00000 0.00002 0.00002 2.15580 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15392 0.00000 0.00000 -0.00003 -0.00003 2.15389 A26 2.15853 0.00000 0.00000 0.00003 0.00003 2.15856 A27 1.97067 0.00000 0.00000 0.00001 0.00001 1.97067 A28 2.24441 0.00001 0.00000 0.00068 0.00068 2.24510 A29 2.08039 0.00039 0.00000 0.00063 0.00063 2.08101 D1 0.51163 0.00004 0.00000 -0.00019 -0.00019 0.51144 D2 -2.91592 -0.00004 0.00000 0.00070 0.00070 -2.91523 D3 -1.15070 -0.00011 0.00000 -0.00058 -0.00058 -1.15127 D4 -2.78766 0.00007 0.00000 -0.00077 -0.00077 -2.78843 D5 0.06797 -0.00001 0.00000 0.00012 0.00012 0.06809 D6 1.83320 -0.00008 0.00000 -0.00116 -0.00116 1.83204 D7 -0.00420 0.00001 0.00000 -0.00073 -0.00073 -0.00493 D8 3.00285 0.00002 0.00000 -0.00086 -0.00086 3.00199 D9 -2.98969 -0.00002 0.00000 -0.00018 -0.00018 -2.98987 D10 0.01735 -0.00001 0.00000 -0.00031 -0.00031 0.01704 D11 -0.53279 -0.00006 0.00000 0.00134 0.00134 -0.53146 D12 2.59233 -0.00008 0.00000 0.00146 0.00146 2.59379 D13 2.88352 0.00004 0.00000 0.00050 0.00050 2.88402 D14 -0.27454 0.00001 0.00000 0.00062 0.00062 -0.27392 D15 1.19492 0.00022 0.00000 0.00265 0.00265 1.19758 D16 -1.96314 0.00019 0.00000 0.00277 0.00277 -1.96036 D17 0.89823 0.00006 0.00000 0.00067 0.00067 0.89890 D18 -1.19703 0.00011 0.00000 0.00073 0.00073 -1.19630 D19 3.03644 0.00005 0.00000 0.00068 0.00068 3.03713 D20 0.07017 0.00004 0.00000 -0.00145 -0.00145 0.06872 D21 -3.07633 0.00001 0.00000 -0.00237 -0.00237 -3.07869 D22 -3.05433 0.00007 0.00000 -0.00157 -0.00157 -3.05590 D23 0.08236 0.00004 0.00000 -0.00249 -0.00249 0.07987 D24 0.02646 0.00001 0.00000 -0.00015 -0.00015 0.02631 D25 -3.11208 0.00001 0.00000 -0.00010 -0.00010 -3.11218 D26 -3.13311 -0.00001 0.00000 -0.00002 -0.00002 -3.13312 D27 0.01155 -0.00001 0.00000 0.00003 0.00003 0.01158 D28 0.41535 0.00000 0.00000 0.00065 0.00065 0.41599 D29 -3.08976 -0.00006 0.00000 0.00137 0.00137 -3.08839 D30 -2.72144 0.00003 0.00000 0.00155 0.00155 -2.71990 D31 0.05663 -0.00002 0.00000 0.00227 0.00227 0.05891 D32 -3.12904 0.00002 0.00000 0.00033 0.00033 -3.12871 D33 -0.00080 0.00002 0.00000 0.00038 0.00038 -0.00043 D34 0.00735 -0.00002 0.00000 -0.00065 -0.00065 0.00671 D35 3.13559 -0.00002 0.00000 -0.00060 -0.00060 3.13499 D36 -0.47024 -0.00002 0.00000 0.00052 0.00052 -0.46972 D37 2.80734 -0.00003 0.00000 0.00068 0.00068 2.80802 D38 3.04723 0.00004 0.00000 -0.00019 -0.00019 3.04705 D39 0.04163 0.00003 0.00000 -0.00003 -0.00003 0.04160 D40 -1.85932 0.00018 0.00000 0.00424 0.00424 -1.85508 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.009892 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-1.137444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086641 -1.622339 1.164638 2 6 0 0.686001 -1.549722 0.013282 3 6 0 1.552032 -0.361427 -0.218222 4 6 0 1.050693 0.913742 0.362004 5 6 0 -0.187230 0.798119 1.160869 6 6 0 -0.531797 -0.413644 1.743440 7 1 0 3.056773 -1.407224 -1.314509 8 1 0 -0.464876 -2.572690 1.527933 9 1 0 0.882118 -2.435962 -0.592995 10 6 0 2.705341 -0.477283 -0.890362 11 6 0 1.665712 2.093502 0.190978 12 1 0 -0.602072 1.728455 1.553587 13 1 0 -1.246232 -0.446873 2.568574 14 1 0 1.309485 3.017200 0.620803 15 16 0 -1.423615 0.378836 -0.740856 16 8 0 -0.680348 -0.819455 -1.161171 17 8 0 -2.774379 0.476361 -0.282783 18 1 0 3.381768 0.348459 -1.062189 19 1 0 2.573392 2.218079 -0.379542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388477 0.000000 3 C 2.487458 1.488506 0.000000 4 C 2.893001 2.514610 1.487971 0.000000 5 C 2.422550 2.755331 2.504290 1.477838 0.000000 6 C 1.412133 2.401490 2.862374 2.484872 1.387979 7 H 4.009177 2.721010 2.135365 3.495989 4.638382 8 H 1.085455 2.159895 3.465063 3.976373 3.402084 9 H 2.165582 1.091537 2.211998 3.487256 3.831295 10 C 3.650936 2.458542 1.339894 2.498246 3.768443 11 C 4.222112 3.776837 2.491394 1.341393 2.460102 12 H 3.412444 3.844232 3.485265 2.194369 1.091717 13 H 2.167350 3.388114 3.950166 3.463536 2.157110 14 H 4.875473 4.649150 3.489686 2.135061 2.730594 15 S 3.069707 2.956102 3.110563 2.761272 2.306730 16 O 2.531105 1.944103 2.466264 2.884534 2.872556 17 O 3.704524 4.020808 4.407253 3.903617 2.980101 18 H 4.568661 3.467981 2.136388 2.789585 4.228703 19 H 4.920271 4.232361 2.779037 2.137708 3.465571 6 7 8 9 10 6 C 0.000000 7 H 4.818308 0.000000 8 H 2.170807 4.673307 0.000000 9 H 3.398213 2.511576 2.516231 0.000000 10 C 4.173730 1.080831 4.504348 2.692395 0.000000 11 C 3.677631 4.056677 5.300963 4.663119 2.976417 12 H 2.151644 5.607638 4.303410 4.914570 4.666598 13 H 1.091955 5.875071 2.492499 4.299053 5.251674 14 H 4.052323 5.135560 5.934485 5.602938 4.055051 15 S 2.755918 4.857259 3.844228 3.641614 4.219427 16 O 2.936582 3.786167 3.217381 2.318883 3.413694 17 O 3.150692 6.214071 4.231927 4.684850 5.595169 18 H 4.875279 1.803250 5.480740 3.771127 1.081171 19 H 4.590774 3.775002 5.985064 4.956416 2.746511 11 12 13 14 15 11 C 0.000000 12 H 2.670731 0.000000 13 H 4.537167 2.485396 0.000000 14 H 1.079289 2.486965 4.724965 0.000000 15 S 3.654085 2.785834 3.415491 4.035457 0.000000 16 O 3.977138 3.723960 3.790783 4.674910 1.471398 17 O 4.749106 3.107879 3.364199 4.893901 1.429652 18 H 2.749627 4.961618 5.935771 3.774784 4.816210 19 H 1.079302 3.749704 5.512066 1.799096 4.414682 16 17 18 19 16 O 0.000000 17 O 2.614511 0.000000 18 H 4.227837 6.206608 0.000000 19 H 4.519333 5.625085 2.148245 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 -0.122016 -1.594455 1.192476 2 6 0 0.678585 -1.554486 0.058761 3 6 0 1.558806 -0.378032 -0.179603 4 6 0 1.053240 0.913964 0.358176 5 6 0 -0.204348 0.825872 1.129354 6 6 0 -0.571880 -0.369334 1.731754 7 1 0 3.081573 -1.459900 -1.214267 8 1 0 -0.515979 -2.533292 1.568763 9 1 0 0.882565 -2.456177 -0.521583 10 6 0 2.727029 -0.517761 -0.820733 11 6 0 1.681013 2.085056 0.174382 12 1 0 -0.621523 1.768101 1.489933 13 1 0 -1.306160 -0.378059 2.539915 14 1 0 1.321493 3.021121 0.573621 15 16 0 -1.397796 0.370223 -0.791340 16 8 0 -0.653645 -0.842806 -1.165253 17 8 0 -2.758406 0.487922 -0.368502 18 1 0 3.413557 0.298976 -0.995516 19 1 0 2.603044 2.189794 -0.376783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5574659 0.9419365 0.8593333 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 347.7461878853 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000930 -0.000396 0.000358 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644107905470E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0002 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 0.000025372 -0.000051225 -0.000100996 2 6 0.000051984 -0.000024828 0.000135935 3 6 -0.000009988 0.000002135 -0.000016668 4 6 -0.000051731 -0.000009571 -0.000009493 5 6 0.000043659 -0.000055382 0.000062124 6 6 -0.000018957 0.000139891 -0.000090862 7 1 -0.000000644 0.000000224 -0.000000882 8 1 -0.000001877 0.000002987 -0.000002638 9 1 0.000007500 -0.000000265 -0.000001178 10 6 0.000009520 -0.000004047 0.000019315 11 6 -0.000005924 0.000007537 -0.000019784 12 1 -0.000001548 -0.000020303 -0.000017626 13 1 0.000000005 -0.000000142 -0.000000896 14 1 -0.000000383 -0.000001382 -0.000000769 15 16 0.000081344 -0.000084205 0.000134681 16 8 -0.000125114 0.000096655 -0.000051200 17 8 -0.000002033 0.000002471 -0.000041970 18 1 0.000000050 -0.000000113 0.000001540 19 1 -0.000001233 -0.000000439 0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139891 RMS 0.000049299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261876 RMS 0.000045124 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06016 -0.00327 0.00762 0.01062 0.01301 Eigenvalues --- 0.01674 0.01819 0.01927 0.01952 0.02062 Eigenvalues --- 0.02457 0.02862 0.04206 0.04416 0.04566 Eigenvalues --- 0.04999 0.06831 0.07769 0.08525 0.08529 Eigenvalues --- 0.08653 0.10178 0.10500 0.10699 0.10808 Eigenvalues --- 0.10951 0.13762 0.14163 0.14865 0.15533 Eigenvalues --- 0.17908 0.19012 0.26014 0.26229 0.26854 Eigenvalues --- 0.26933 0.27183 0.27901 0.27947 0.28092 Eigenvalues --- 0.28537 0.36970 0.37916 0.39073 0.45822 Eigenvalues --- 0.49805 0.57201 0.59285 0.71860 0.75550 Eigenvalues --- 0.77055 Eigenvectors required to have negative eigenvalues: R6 D36 D1 D11 D28 1 0.78077 0.19130 -0.18426 0.18368 -0.17529 R18 D12 D37 D4 D30 1 -0.17369 0.16205 0.16019 -0.15267 -0.13947 RFO step: Lambda0=7.092527604D-08 Lambda=-3.26523718D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13991478 RMS(Int)= 0.01392326 Iteration 2 RMS(Cart)= 0.02820028 RMS(Int)= 0.00126873 Iteration 3 RMS(Cart)= 0.00044262 RMS(Int)= 0.00124586 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00124586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62384 -0.00010 0.00000 -0.00234 -0.00158 2.62226 R2 2.66854 0.00006 0.00000 0.00780 0.00907 2.67762 R3 2.05121 0.00000 0.00000 -0.00047 -0.00047 2.05074 R4 2.81287 -0.00001 0.00000 0.00084 0.00056 2.81343 R5 2.06271 0.00000 0.00000 -0.00174 -0.00174 2.06097 R6 3.67382 0.00001 0.00000 0.00569 0.00569 3.67951 R7 2.81186 -0.00002 0.00000 0.00132 0.00001 2.81187 R8 2.53203 0.00000 0.00000 -0.00131 -0.00131 2.53072 R9 2.79271 -0.00005 0.00000 -0.00223 -0.00304 2.78967 R10 2.53486 0.00000 0.00000 0.00111 0.00111 2.53598 R11 2.62290 -0.00010 0.00000 -0.01169 -0.01119 2.61171 R12 2.06305 -0.00002 0.00000 -0.00030 -0.00030 2.06275 R13 2.06350 0.00000 0.00000 -0.00085 -0.00085 2.06265 R14 2.04247 0.00000 0.00000 -0.00028 -0.00028 2.04219 R15 2.04312 0.00000 0.00000 -0.00010 -0.00010 2.04302 R16 2.03956 0.00000 0.00000 -0.00033 -0.00033 2.03923 R17 2.03959 0.00000 0.00000 -0.00025 -0.00025 2.03934 R18 2.78054 -0.00008 0.00000 -0.01192 -0.01192 2.76862 R19 2.70165 -0.00001 0.00000 -0.00968 -0.00968 2.69197 A1 2.06069 -0.00004 0.00000 0.00560 0.00443 2.06512 A2 2.11441 0.00002 0.00000 -0.00010 0.00040 2.11481 A3 2.09713 0.00002 0.00000 -0.00244 -0.00196 2.09518 A4 2.08803 0.00004 0.00000 -0.02000 -0.02225 2.06578 A5 2.11542 0.00001 0.00000 0.00352 0.00437 2.11978 A6 1.70065 -0.00012 0.00000 -0.00260 -0.00232 1.69833 A7 2.04569 -0.00003 0.00000 0.00688 0.00760 2.05329 A8 1.58588 0.00000 0.00000 0.03826 0.03841 1.62429 A9 1.66666 0.00008 0.00000 -0.00031 -0.00057 1.66609 A10 2.01249 0.00000 0.00000 -0.00064 -0.00620 2.00628 A11 2.10573 0.00000 0.00000 -0.00013 0.00222 2.10795 A12 2.16485 0.00000 0.00000 0.00012 0.00245 2.16730 A13 2.01083 -0.00001 0.00000 0.00254 -0.00369 2.00714 A14 2.15259 0.00000 0.00000 -0.00567 -0.00313 2.14946 A15 2.11975 0.00001 0.00000 0.00339 0.00592 2.12567 A16 2.09803 0.00002 0.00000 0.02166 0.01751 2.11554 A17 2.03318 -0.00001 0.00000 -0.00201 -0.00064 2.03254 A18 2.09286 -0.00001 0.00000 -0.00025 0.00080 2.09366 A19 2.09090 0.00002 0.00000 0.00440 0.00304 2.09394 A20 2.08280 -0.00001 0.00000 -0.00392 -0.00320 2.07960 A21 2.10152 -0.00001 0.00000 0.00112 0.00172 2.10324 A22 2.15451 0.00000 0.00000 0.00053 0.00053 2.15504 A23 2.15580 0.00000 0.00000 -0.00042 -0.00042 2.15538 A24 1.97287 0.00000 0.00000 -0.00011 -0.00011 1.97276 A25 2.15389 0.00000 0.00000 0.00072 0.00072 2.15460 A26 2.15856 0.00000 0.00000 -0.00067 -0.00067 2.15788 A27 1.97067 0.00000 0.00000 -0.00011 -0.00012 1.97056 A28 2.24510 -0.00001 0.00000 0.02334 0.02334 2.26844 A29 2.08101 -0.00026 0.00000 0.03746 0.03746 2.11847 D1 0.51144 -0.00002 0.00000 -0.00517 -0.00578 0.50566 D2 -2.91523 0.00002 0.00000 -0.04340 -0.04363 -2.95886 D3 -1.15127 0.00005 0.00000 -0.04456 -0.04471 -1.19599 D4 -2.78843 -0.00003 0.00000 0.01654 0.01628 -2.77215 D5 0.06809 0.00001 0.00000 -0.02169 -0.02157 0.04652 D6 1.83204 0.00003 0.00000 -0.02285 -0.02266 1.80939 D7 -0.00493 0.00000 0.00000 0.03688 0.03705 0.03212 D8 3.00199 0.00000 0.00000 0.05044 0.05102 3.05301 D9 -2.98987 0.00001 0.00000 0.01518 0.01503 -2.97484 D10 0.01704 0.00001 0.00000 0.02874 0.02901 0.04605 D11 -0.53146 0.00002 0.00000 -0.12767 -0.12705 -0.65851 D12 2.59379 0.00003 0.00000 -0.17055 -0.17008 2.42371 D13 2.88402 -0.00003 0.00000 -0.09062 -0.09037 2.79365 D14 -0.27392 -0.00002 0.00000 -0.13350 -0.13340 -0.40732 D15 1.19758 -0.00012 0.00000 -0.11066 -0.11075 1.08682 D16 -1.96036 -0.00011 0.00000 -0.15354 -0.15378 -2.11414 D17 0.89890 -0.00003 0.00000 0.02951 0.02856 0.92746 D18 -1.19630 -0.00006 0.00000 0.04389 0.04493 -1.15137 D19 3.03713 -0.00003 0.00000 0.03255 0.03246 3.06959 D20 0.06872 -0.00001 0.00000 0.21509 0.21485 0.28358 D21 -3.07869 0.00000 0.00000 0.26605 0.26589 -2.81281 D22 -3.05590 -0.00002 0.00000 0.25961 0.25955 -2.79635 D23 0.07987 -0.00001 0.00000 0.31057 0.31058 0.39045 D24 0.02631 0.00000 0.00000 0.03737 0.03760 0.06391 D25 -3.11218 0.00000 0.00000 0.03909 0.03932 -3.07285 D26 -3.13312 0.00001 0.00000 -0.00941 -0.00964 3.14042 D27 0.01158 0.00001 0.00000 -0.00769 -0.00792 0.00366 D28 0.41599 -0.00002 0.00000 -0.18829 -0.18802 0.22798 D29 -3.08839 0.00001 0.00000 -0.13136 -0.13081 3.06399 D30 -2.71990 -0.00003 0.00000 -0.23817 -0.23825 -2.95814 D31 0.05891 0.00000 0.00000 -0.18123 -0.18104 -0.12213 D32 -3.12871 -0.00001 0.00000 -0.01058 -0.01076 -3.13946 D33 -0.00043 -0.00001 0.00000 -0.01666 -0.01683 -0.01726 D34 0.00671 0.00001 0.00000 0.04346 0.04363 0.05034 D35 3.13499 0.00001 0.00000 0.03738 0.03755 -3.11065 D36 -0.46972 0.00002 0.00000 0.05803 0.05910 -0.41061 D37 2.80802 0.00002 0.00000 0.04471 0.04532 2.85334 D38 3.04705 -0.00001 0.00000 -0.00070 0.00005 3.04710 D39 0.04160 -0.00001 0.00000 -0.01402 -0.01373 0.02786 D40 -1.85508 -0.00009 0.00000 -0.02891 -0.02891 -1.88399 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.551625 0.001800 NO RMS Displacement 0.164095 0.001200 NO Predicted change in Energy=-9.346405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100262 -1.656050 1.096304 2 6 0 0.651860 -1.539333 -0.063967 3 6 0 1.566873 -0.372723 -0.199269 4 6 0 1.041925 0.904387 0.355252 5 6 0 -0.106955 0.761369 1.271155 6 6 0 -0.466373 -0.471435 1.782129 7 1 0 3.161393 -1.452827 -1.120525 8 1 0 -0.509377 -2.612068 1.406671 9 1 0 0.819528 -2.392923 -0.721780 10 6 0 2.791260 -0.519133 -0.721669 11 6 0 1.530270 2.107484 0.016144 12 1 0 -0.463558 1.675012 1.750311 13 1 0 -1.127037 -0.541031 2.648192 14 1 0 1.154525 3.036381 0.416702 15 16 0 -1.436235 0.484685 -0.736095 16 8 0 -0.725225 -0.720426 -1.170441 17 8 0 -2.779750 0.643822 -0.290087 18 1 0 3.513135 0.283250 -0.784100 19 1 0 2.350129 2.247695 -0.671449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387639 0.000000 3 C 2.470785 1.488803 0.000000 4 C 2.899929 2.509913 1.487977 0.000000 5 C 2.423743 2.766149 2.500003 1.476231 0.000000 6 C 1.416934 2.408095 2.840735 2.490748 1.382057 7 H 3.948928 2.724253 2.134908 3.496645 4.615723 8 H 1.085207 2.159169 3.450294 3.984655 3.400057 9 H 2.166663 1.090617 2.216473 3.475876 3.844440 10 C 3.599792 2.459758 1.339201 2.499268 3.743084 11 C 4.241411 3.751972 2.489813 1.341983 2.463247 12 H 3.414042 3.855876 3.480910 2.192380 1.091558 13 H 2.169306 3.393654 3.923457 3.471484 2.152450 14 H 4.904616 4.628269 3.488759 2.135850 2.738084 15 S 3.118534 2.984719 3.168910 2.740158 2.423343 16 O 2.530633 1.947114 2.513520 2.844393 2.922219 17 O 3.793567 4.073481 4.464835 3.884528 3.097601 18 H 4.511479 3.468038 2.135477 2.791203 4.190194 19 H 4.936455 4.194607 2.775434 2.137753 3.467008 6 7 8 9 10 6 C 0.000000 7 H 4.748602 0.000000 8 H 2.173736 4.604901 0.000000 9 H 3.408110 2.554821 2.518793 0.000000 10 C 4.108947 1.080681 4.450215 2.720076 0.000000 11 C 3.708923 4.077793 5.326152 4.615555 3.005591 12 H 2.146685 5.582594 4.301075 4.930075 4.638835 13 H 1.091506 5.781456 2.492403 4.309911 5.168122 14 H 4.098351 5.152046 5.971063 5.557491 4.076330 15 S 2.862909 5.003992 3.878194 3.656406 4.345063 16 O 2.974335 3.955339 3.204123 2.320518 3.550715 17 O 3.299938 6.354743 4.316759 4.728952 5.707441 18 H 4.794952 1.803017 5.418759 3.797539 1.081120 19 H 4.620216 3.814929 6.009381 4.886779 2.802223 11 12 13 14 15 11 C 0.000000 12 H 2.677633 0.000000 13 H 4.582967 2.481379 0.000000 14 H 1.079112 2.500006 4.794054 0.000000 15 S 3.464029 2.923216 3.549802 3.814725 0.000000 16 O 3.806877 3.786474 3.843903 4.490666 1.465089 17 O 4.562057 3.254431 3.573349 4.658584 1.424528 18 H 2.810688 4.916739 5.830203 3.818992 4.953700 19 H 1.079172 3.756291 5.557670 1.798769 4.177193 16 17 18 19 16 O 0.000000 17 O 2.618639 0.000000 18 H 4.372678 6.322536 0.000000 19 H 4.303084 5.388275 2.285676 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 0.037952 -1.807363 0.877294 2 6 0 0.780908 -1.493567 -0.251905 3 6 0 1.601696 -0.251560 -0.235792 4 6 0 0.976909 0.904716 0.461876 5 6 0 -0.159020 0.563483 1.340786 6 6 0 -0.421486 -0.746095 1.696032 7 1 0 3.278004 -1.085509 -1.261635 8 1 0 -0.295403 -2.822709 1.066028 9 1 0 1.016450 -2.246038 -1.005399 10 6 0 2.834849 -0.238304 -0.757920 11 6 0 1.369893 2.174211 0.275157 12 1 0 -0.587272 1.382220 1.921965 13 1 0 -1.076378 -0.970696 2.539866 14 1 0 0.921516 3.016027 0.779921 15 16 0 -1.458413 0.428143 -0.700256 16 8 0 -0.654038 -0.656890 -1.267855 17 8 0 -2.811172 0.427424 -0.253800 18 1 0 3.491569 0.619442 -0.715373 19 1 0 2.177580 2.459573 -0.381213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5452128 0.9393548 0.8470262 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 346.8799777892 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996275 -0.077967 -0.010066 -0.035448 Ang= -9.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.736738276481E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0002 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 0.003042275 -0.002249190 -0.004582852 2 6 0.002281673 -0.002898317 0.009187936 3 6 -0.000257537 -0.000102624 -0.000466027 4 6 -0.002936929 0.000607935 -0.001966581 5 6 0.001622860 -0.001718648 0.003458047 6 6 -0.000437437 0.005817326 -0.002150427 7 1 -0.000028282 -0.000015533 0.000011675 8 1 -0.000558300 0.000290281 -0.000334513 9 1 -0.000580316 0.000704959 -0.000741837 10 6 -0.000658040 0.000639225 -0.000662442 11 6 0.001530011 -0.000507365 0.001149242 12 1 -0.000619952 -0.000484391 -0.001404791 13 1 -0.000520925 -0.000052008 -0.000475879 14 1 -0.000087379 -0.000068544 -0.000067061 15 16 0.002522693 -0.004704693 0.001952277 16 8 -0.004889930 0.004863268 -0.003282346 17 8 0.000669813 -0.000024334 0.000112187 18 1 -0.000143863 0.000059994 0.000078027 19 1 0.000049566 -0.000157341 0.000185365 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187936 RMS 0.002309791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010007736 RMS 0.001638707 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06018 0.00255 0.00788 0.01062 0.01323 Eigenvalues --- 0.01675 0.01819 0.01927 0.01956 0.02073 Eigenvalues --- 0.02468 0.02863 0.04208 0.04416 0.04566 Eigenvalues --- 0.04997 0.06840 0.07755 0.08524 0.08529 Eigenvalues --- 0.08651 0.10186 0.10521 0.10700 0.10809 Eigenvalues --- 0.10982 0.13763 0.14137 0.14823 0.15512 Eigenvalues --- 0.17912 0.18995 0.26004 0.26227 0.26854 Eigenvalues --- 0.26933 0.27173 0.27909 0.27949 0.28092 Eigenvalues --- 0.28551 0.36965 0.37921 0.39014 0.45808 Eigenvalues --- 0.49867 0.57288 0.59306 0.72079 0.75542 Eigenvalues --- 0.77085 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 -0.77746 -0.20093 0.19994 0.18214 0.17446 D30 D37 D11 D4 R2 1 0.17124 -0.16791 -0.16552 0.14731 -0.13811 RFO step: Lambda0=3.655513327D-04 Lambda=-1.65000333D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10561999 RMS(Int)= 0.00256599 Iteration 2 RMS(Cart)= 0.00468394 RMS(Int)= 0.00047618 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00047616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62226 -0.00487 0.00000 0.00215 0.00245 2.62471 R2 2.67762 0.00321 0.00000 -0.00918 -0.00871 2.66891 R3 2.05074 -0.00014 0.00000 0.00002 0.00002 2.05076 R4 2.81343 0.00000 0.00000 0.00070 0.00065 2.81408 R5 2.06097 -0.00019 0.00000 0.00137 0.00137 2.06234 R6 3.67951 0.00195 0.00000 -0.02180 -0.02180 3.65771 R7 2.81187 -0.00046 0.00000 0.00090 0.00042 2.81229 R8 2.53072 -0.00061 0.00000 0.00023 0.00023 2.53095 R9 2.78967 -0.00147 0.00000 0.00279 0.00244 2.79211 R10 2.53598 -0.00043 0.00000 -0.00118 -0.00118 2.53480 R11 2.61171 -0.00314 0.00000 0.01022 0.01038 2.62209 R12 2.06275 -0.00082 0.00000 -0.00019 -0.00019 2.06256 R13 2.06265 -0.00006 0.00000 0.00097 0.00097 2.06362 R14 2.04219 0.00000 0.00000 0.00023 0.00023 2.04242 R15 2.04302 -0.00006 0.00000 0.00019 0.00019 2.04321 R16 2.03923 -0.00005 0.00000 0.00020 0.00020 2.03942 R17 2.03934 -0.00010 0.00000 0.00018 0.00018 2.03952 R18 2.76862 -0.00483 0.00000 0.01210 0.01210 2.78071 R19 2.69197 -0.00060 0.00000 0.00871 0.00871 2.70068 A1 2.06512 -0.00112 0.00000 -0.00513 -0.00562 2.05951 A2 2.11481 0.00061 0.00000 0.00028 0.00043 2.11524 A3 2.09518 0.00041 0.00000 0.00227 0.00240 2.09758 A4 2.06578 0.00078 0.00000 0.01405 0.01324 2.07902 A5 2.11978 0.00067 0.00000 -0.00081 -0.00050 2.11929 A6 1.69833 -0.00351 0.00000 0.00274 0.00283 1.70116 A7 2.05329 -0.00088 0.00000 -0.00620 -0.00599 2.04730 A8 1.62429 0.00042 0.00000 -0.02007 -0.02002 1.60427 A9 1.66609 0.00132 0.00000 -0.00553 -0.00564 1.66045 A10 2.00628 0.00054 0.00000 0.00605 0.00402 2.01030 A11 2.10795 0.00031 0.00000 -0.00142 -0.00054 2.10740 A12 2.16730 -0.00084 0.00000 -0.00328 -0.00241 2.16489 A13 2.00714 -0.00016 0.00000 0.00504 0.00256 2.00970 A14 2.14946 -0.00071 0.00000 -0.00040 0.00050 2.14997 A15 2.12567 0.00087 0.00000 -0.00308 -0.00217 2.12350 A16 2.11554 -0.00025 0.00000 -0.01014 -0.01183 2.10371 A17 2.03254 0.00024 0.00000 -0.00019 0.00026 2.03280 A18 2.09366 0.00034 0.00000 -0.00161 -0.00129 2.09237 A19 2.09394 0.00120 0.00000 0.00019 -0.00040 2.09354 A20 2.07960 -0.00067 0.00000 0.00167 0.00197 2.08157 A21 2.10324 -0.00051 0.00000 -0.00312 -0.00288 2.10036 A22 2.15504 0.00007 0.00000 -0.00006 -0.00006 2.15498 A23 2.15538 -0.00020 0.00000 -0.00039 -0.00039 2.15499 A24 1.97276 0.00014 0.00000 0.00046 0.00046 1.97322 A25 2.15460 0.00002 0.00000 -0.00039 -0.00039 2.15421 A26 2.15788 -0.00015 0.00000 -0.00006 -0.00007 2.15782 A27 1.97056 0.00013 0.00000 0.00052 0.00052 1.97108 A28 2.26844 0.00026 0.00000 -0.02206 -0.02206 2.24638 A29 2.11847 -0.01001 0.00000 -0.03549 -0.03549 2.08298 D1 0.50566 -0.00058 0.00000 0.01453 0.01434 0.52000 D2 -2.95886 0.00127 0.00000 0.03839 0.03834 -2.92051 D3 -1.19599 0.00075 0.00000 0.03334 0.03329 -1.16270 D4 -2.77215 -0.00141 0.00000 -0.00698 -0.00703 -2.77918 D5 0.04652 0.00044 0.00000 0.01688 0.01697 0.06349 D6 1.80939 -0.00008 0.00000 0.01183 0.01192 1.82130 D7 0.03212 -0.00075 0.00000 -0.02539 -0.02525 0.00687 D8 3.05301 -0.00062 0.00000 -0.03746 -0.03720 3.01580 D9 -2.97484 0.00004 0.00000 -0.00397 -0.00395 -2.97879 D10 0.04605 0.00018 0.00000 -0.01604 -0.01591 0.03014 D11 -0.65851 0.00124 0.00000 0.06769 0.06789 -0.59062 D12 2.42371 0.00142 0.00000 0.09168 0.09187 2.51558 D13 2.79365 -0.00081 0.00000 0.04393 0.04403 2.83768 D14 -0.40732 -0.00064 0.00000 0.06791 0.06802 -0.33930 D15 1.08682 -0.00243 0.00000 0.06174 0.06168 1.14851 D16 -2.11414 -0.00225 0.00000 0.08573 0.08567 -2.02848 D17 0.92746 -0.00092 0.00000 -0.03592 -0.03629 0.89118 D18 -1.15137 -0.00132 0.00000 -0.04703 -0.04661 -1.19798 D19 3.06959 -0.00064 0.00000 -0.03739 -0.03745 3.03213 D20 0.28358 -0.00128 0.00000 -0.13134 -0.13133 0.15225 D21 -2.81281 -0.00146 0.00000 -0.16981 -0.16984 -2.98265 D22 -2.79635 -0.00151 0.00000 -0.15634 -0.15629 -2.95263 D23 0.39045 -0.00168 0.00000 -0.19481 -0.19480 0.19565 D24 0.06391 -0.00013 0.00000 -0.02213 -0.02204 0.04187 D25 -3.07285 -0.00012 0.00000 -0.02379 -0.02369 -3.09654 D26 3.14042 0.00012 0.00000 0.00449 0.00439 -3.13838 D27 0.00366 0.00013 0.00000 0.00283 0.00274 0.00640 D28 0.22798 -0.00028 0.00000 0.12188 0.12188 0.34985 D29 3.06399 0.00097 0.00000 0.07889 0.07903 -3.14016 D30 -2.95814 -0.00015 0.00000 0.15985 0.15983 -2.79832 D31 -0.12213 0.00110 0.00000 0.11685 0.11698 -0.00515 D32 -3.13946 -0.00001 0.00000 0.00981 0.00974 -3.12972 D33 -0.01726 -0.00008 0.00000 0.01491 0.01484 -0.00242 D34 0.05034 -0.00017 0.00000 -0.03142 -0.03135 0.01899 D35 -3.11065 -0.00023 0.00000 -0.02632 -0.02625 -3.13690 D36 -0.41061 0.00115 0.00000 -0.04337 -0.04290 -0.45352 D37 2.85334 0.00102 0.00000 -0.03147 -0.03116 2.82218 D38 3.04710 -0.00013 0.00000 0.00094 0.00121 3.04831 D39 0.02786 -0.00026 0.00000 0.01284 0.01295 0.04082 D40 -1.88399 0.00063 0.00000 0.04214 0.04214 -1.84185 Item Value Threshold Converged? Maximum Force 0.010008 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.346011 0.001800 NO RMS Displacement 0.105497 0.001200 NO Predicted change in Energy=-8.186592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096186 -1.633163 1.132419 2 6 0 0.667176 -1.542593 -0.024396 3 6 0 1.557301 -0.364041 -0.214808 4 6 0 1.045797 0.913808 0.351060 5 6 0 -0.164792 0.789406 1.188957 6 6 0 -0.513068 -0.432090 1.747481 7 1 0 3.106521 -1.426150 -1.229919 8 1 0 -0.488094 -2.585718 1.474089 9 1 0 0.847751 -2.413621 -0.656637 10 6 0 2.745268 -0.493841 -0.819516 11 6 0 1.624104 2.102083 0.121250 12 1 0 -0.559384 1.714015 1.614021 13 1 0 -1.210328 -0.476160 2.586761 14 1 0 1.262792 3.029655 0.538109 15 16 0 -1.433852 0.410650 -0.712860 16 8 0 -0.696357 -0.779141 -1.166493 17 8 0 -2.776943 0.500401 -0.232777 18 1 0 3.442938 0.322597 -0.944914 19 1 0 2.505483 2.230040 -0.488348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388936 0.000000 3 C 2.481876 1.489149 0.000000 4 C 2.898570 2.513608 1.488200 0.000000 5 C 2.424200 2.757284 2.503318 1.477523 0.000000 6 C 1.412327 2.401195 2.853356 2.488272 1.387552 7 H 3.985075 2.723463 2.135089 3.495923 4.632617 8 H 1.085215 2.160605 3.460038 3.982550 3.402542 9 H 2.168144 1.091341 2.213471 3.482306 3.832864 10 C 3.630697 2.459789 1.339323 2.497984 3.761534 11 C 4.234846 3.771019 2.489812 1.341360 2.462370 12 H 3.413224 3.846343 3.484722 2.193630 1.091459 13 H 2.166814 3.388280 3.939687 3.467056 2.156075 14 H 4.893045 4.645064 3.488666 2.135154 2.735016 15 S 3.061303 2.950162 3.129728 2.744768 2.317515 16 O 2.524788 1.935579 2.481328 2.864287 2.879417 17 O 3.688132 4.009888 4.419645 3.889102 2.988007 18 H 4.545955 3.468594 2.135452 2.788434 4.217468 19 H 4.931522 4.222249 2.775452 2.137231 3.466865 6 7 8 9 10 6 C 0.000000 7 H 4.791084 0.000000 8 H 2.171055 4.645160 0.000000 9 H 3.399717 2.530967 2.520732 0.000000 10 C 4.148499 1.080802 4.482322 2.704192 0.000000 11 C 3.692447 4.058527 5.316675 4.647517 2.980079 12 H 2.150750 5.602454 4.302601 4.916635 4.660200 13 H 1.092019 5.839924 2.491966 4.302217 5.220132 14 H 4.074302 5.136093 5.956011 5.588285 4.056588 15 S 2.758864 4.925055 3.828241 3.631167 4.277210 16 O 2.940286 3.858046 3.206208 2.305590 3.470817 17 O 3.148983 6.270649 4.204326 4.670074 5.641595 18 H 4.844433 1.803474 5.455538 3.782194 1.081221 19 H 4.604077 3.778743 6.000350 4.933557 2.754397 11 12 13 14 15 11 C 0.000000 12 H 2.673309 0.000000 13 H 4.556324 2.483308 0.000000 14 H 1.079216 2.491750 4.754370 0.000000 15 S 3.592739 2.806748 3.424018 3.961817 0.000000 16 O 3.917176 3.737091 3.800379 4.609865 1.471490 17 O 4.696800 3.130670 3.370127 4.828131 1.429136 18 H 2.758883 4.950028 5.896069 3.778963 4.883102 19 H 1.079265 3.752286 5.530558 1.799244 4.344991 16 17 18 19 16 O 0.000000 17 O 2.614936 0.000000 18 H 4.289136 6.263041 0.000000 19 H 4.445990 5.564261 2.173848 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 -0.103472 -1.658710 1.092640 2 6 0 0.693236 -1.542970 -0.039174 3 6 0 1.574839 -0.351852 -0.186072 4 6 0 1.031627 0.911909 0.381881 5 6 0 -0.202086 0.761873 1.180953 6 6 0 -0.552694 -0.471351 1.711548 7 1 0 3.166218 -1.381772 -1.168611 8 1 0 -0.494312 -2.620421 1.408943 9 1 0 0.902929 -2.402756 -0.677784 10 6 0 2.781898 -0.459573 -0.756325 11 6 0 1.602644 2.109798 0.186311 12 1 0 -0.620078 1.675788 1.606777 13 1 0 -1.274325 -0.535303 2.528655 14 1 0 1.218127 3.027169 0.604982 15 16 0 -1.408834 0.396133 -0.763492 16 8 0 -0.644156 -0.778645 -1.211205 17 8 0 -2.766720 0.463849 -0.323048 18 1 0 3.473426 0.366391 -0.849131 19 1 0 2.500408 2.256407 -0.394498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5698002 0.9444130 0.8549112 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 347.8137354811 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997972 0.056327 0.010170 0.027859 Ang= 7.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.652944261412E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0002 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 -0.000031814 0.000078799 0.000003941 2 6 0.000141609 -0.000010883 0.000080244 3 6 -0.000249324 0.000005083 0.000326936 4 6 -0.000162264 -0.000123376 -0.000047023 5 6 0.000149992 -0.000287387 -0.000539808 6 6 0.000095124 0.000039799 0.000180516 7 1 0.000008942 -0.000001475 0.000003040 8 1 0.000022811 -0.000023205 0.000033366 9 1 0.000064251 -0.000065881 0.000082741 10 6 -0.000096021 0.000002940 -0.000451255 11 6 0.000231177 0.000088037 0.000363036 12 1 -0.000176760 -0.000029178 -0.000249141 13 1 -0.000066885 0.000008132 -0.000022857 14 1 -0.000007027 0.000005589 -0.000019634 15 16 0.000020859 0.000227550 0.000415852 16 8 0.000155711 0.000056067 -0.000028842 17 8 -0.000119370 0.000004400 -0.000110358 18 1 0.000032870 -0.000018064 -0.000011003 19 1 -0.000013881 0.000043053 -0.000009752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539808 RMS 0.000161842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469648 RMS 0.000169788 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05094 0.00277 0.00796 0.01062 0.01275 Eigenvalues --- 0.01665 0.01813 0.01921 0.01955 0.02084 Eigenvalues --- 0.02477 0.02863 0.04138 0.04415 0.04549 Eigenvalues --- 0.04980 0.06918 0.07766 0.08528 0.08529 Eigenvalues --- 0.08656 0.10180 0.10509 0.10700 0.10809 Eigenvalues --- 0.10961 0.13771 0.14170 0.14862 0.15568 Eigenvalues --- 0.17968 0.19065 0.26014 0.26230 0.26854 Eigenvalues --- 0.26934 0.27187 0.27904 0.27948 0.28092 Eigenvalues --- 0.28534 0.36977 0.37931 0.39092 0.45841 Eigenvalues --- 0.49899 0.57325 0.59331 0.72349 0.75554 Eigenvalues --- 0.77110 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 0.77797 -0.20648 0.19826 -0.18271 -0.17742 R18 D37 D11 D4 R2 1 -0.17338 0.16168 0.15809 -0.14091 0.13496 RFO step: Lambda0=3.006550332D-06 Lambda=-1.50471517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04550484 RMS(Int)= 0.00046979 Iteration 2 RMS(Cart)= 0.00084661 RMS(Int)= 0.00010572 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62471 -0.00008 0.00000 -0.00180 -0.00175 2.62295 R2 2.66891 -0.00019 0.00000 0.00034 0.00045 2.66936 R3 2.05076 0.00002 0.00000 0.00053 0.00053 2.05129 R4 2.81408 -0.00018 0.00000 -0.00172 -0.00177 2.81231 R5 2.06234 0.00002 0.00000 0.00021 0.00021 2.06254 R6 3.65771 -0.00009 0.00000 0.02721 0.02721 3.68492 R7 2.81229 -0.00019 0.00000 -0.00072 -0.00083 2.81146 R8 2.53095 0.00016 0.00000 0.00120 0.00120 2.53216 R9 2.79211 -0.00028 0.00000 0.00024 0.00020 2.79231 R10 2.53480 0.00015 0.00000 0.00028 0.00028 2.53509 R11 2.62209 -0.00005 0.00000 0.00014 0.00020 2.62229 R12 2.06256 -0.00006 0.00000 0.00057 0.00057 2.06313 R13 2.06362 0.00002 0.00000 -0.00013 -0.00013 2.06349 R14 2.04242 0.00000 0.00000 0.00006 0.00006 2.04248 R15 2.04321 0.00001 0.00000 -0.00015 -0.00015 2.04306 R16 2.03942 0.00000 0.00000 0.00013 0.00013 2.03955 R17 2.03952 0.00000 0.00000 0.00000 0.00000 2.03951 R18 2.78071 0.00033 0.00000 -0.00107 -0.00107 2.77965 R19 2.70068 0.00008 0.00000 0.00068 0.00068 2.70136 A1 2.05951 -0.00020 0.00000 0.00107 0.00097 2.06048 A2 2.11524 0.00011 0.00000 -0.00035 -0.00030 2.11494 A3 2.09758 0.00007 0.00000 -0.00062 -0.00056 2.09701 A4 2.07902 0.00028 0.00000 0.00834 0.00809 2.08710 A5 2.11929 -0.00010 0.00000 -0.00316 -0.00309 2.11620 A6 1.70116 -0.00020 0.00000 -0.00382 -0.00375 1.69741 A7 2.04730 -0.00014 0.00000 -0.00151 -0.00142 2.04588 A8 1.60427 -0.00033 0.00000 -0.01689 -0.01685 1.58742 A9 1.66045 0.00039 0.00000 0.00787 0.00785 1.66829 A10 2.01030 -0.00008 0.00000 0.00273 0.00222 2.01252 A11 2.10740 -0.00011 0.00000 -0.00247 -0.00227 2.10514 A12 2.16489 0.00019 0.00000 0.00022 0.00043 2.16532 A13 2.00970 -0.00014 0.00000 0.00089 0.00041 2.01010 A14 2.14997 0.00024 0.00000 0.00296 0.00319 2.15316 A15 2.12350 -0.00010 0.00000 -0.00381 -0.00358 2.11992 A16 2.10371 0.00025 0.00000 -0.00264 -0.00293 2.10078 A17 2.03280 -0.00011 0.00000 -0.00009 0.00004 2.03284 A18 2.09237 -0.00013 0.00000 -0.00049 -0.00038 2.09199 A19 2.09354 -0.00013 0.00000 -0.00260 -0.00269 2.09085 A20 2.08157 0.00006 0.00000 0.00108 0.00113 2.08271 A21 2.10036 0.00005 0.00000 0.00123 0.00127 2.10163 A22 2.15498 -0.00002 0.00000 -0.00050 -0.00050 2.15447 A23 2.15499 0.00005 0.00000 0.00109 0.00109 2.15607 A24 1.97322 -0.00003 0.00000 -0.00058 -0.00058 1.97264 A25 2.15421 -0.00002 0.00000 -0.00030 -0.00030 2.15391 A26 2.15782 0.00005 0.00000 0.00097 0.00097 2.15879 A27 1.97108 -0.00003 0.00000 -0.00066 -0.00066 1.97042 A28 2.24638 -0.00006 0.00000 -0.00035 -0.00035 2.24603 A29 2.08298 -0.00033 0.00000 0.00033 0.00033 2.08331 D1 0.52000 0.00002 0.00000 -0.00947 -0.00955 0.51045 D2 -2.92051 0.00015 0.00000 0.00453 0.00449 -2.91602 D3 -1.16270 0.00047 0.00000 0.01070 0.01069 -1.15201 D4 -2.77918 -0.00013 0.00000 -0.00879 -0.00884 -2.78802 D5 0.06349 0.00001 0.00000 0.00521 0.00521 0.06870 D6 1.82130 0.00032 0.00000 0.01139 0.01141 1.83271 D7 0.00687 0.00000 0.00000 -0.00705 -0.00706 -0.00019 D8 3.01580 -0.00014 0.00000 -0.00940 -0.00937 3.00643 D9 -2.97879 0.00014 0.00000 -0.00775 -0.00779 -2.98658 D10 0.03014 0.00000 0.00000 -0.01011 -0.01010 0.02004 D11 -0.59062 0.00006 0.00000 0.04643 0.04649 -0.54413 D12 2.51558 0.00020 0.00000 0.06095 0.06100 2.57658 D13 2.83768 -0.00006 0.00000 0.03337 0.03337 2.87106 D14 -0.33930 0.00007 0.00000 0.04789 0.04789 -0.29142 D15 1.14851 -0.00032 0.00000 0.03347 0.03344 1.18195 D16 -2.02848 -0.00019 0.00000 0.04799 0.04795 -1.98052 D17 0.89118 -0.00001 0.00000 0.00939 0.00934 0.90051 D18 -1.19798 -0.00021 0.00000 0.00423 0.00428 -1.19370 D19 3.03213 -0.00007 0.00000 0.00710 0.00711 3.03924 D20 0.15225 -0.00024 0.00000 -0.06277 -0.06276 0.08949 D21 -2.98265 -0.00017 0.00000 -0.06863 -0.06863 -3.05128 D22 -2.95263 -0.00037 0.00000 -0.07777 -0.07777 -3.03041 D23 0.19565 -0.00030 0.00000 -0.08363 -0.08364 0.11200 D24 0.04187 -0.00007 0.00000 -0.01088 -0.01087 0.03100 D25 -3.09654 -0.00006 0.00000 -0.01056 -0.01055 -3.10709 D26 -3.13838 0.00006 0.00000 0.00502 0.00500 -3.13337 D27 0.00640 0.00007 0.00000 0.00533 0.00532 0.01172 D28 0.34985 0.00026 0.00000 0.04857 0.04857 0.39843 D29 -3.14016 0.00026 0.00000 0.03854 0.03857 -3.10160 D30 -2.79832 0.00019 0.00000 0.05436 0.05435 -2.74397 D31 -0.00515 0.00019 0.00000 0.04434 0.04434 0.03919 D32 -3.12972 -0.00006 0.00000 -0.00039 -0.00039 -3.13011 D33 -0.00242 -0.00002 0.00000 0.00060 0.00060 -0.00182 D34 0.01899 0.00002 0.00000 -0.00664 -0.00664 0.01235 D35 -3.13690 0.00006 0.00000 -0.00565 -0.00565 3.14064 D36 -0.45352 -0.00015 0.00000 -0.01195 -0.01188 -0.46539 D37 2.82218 0.00000 0.00000 -0.00955 -0.00952 2.81266 D38 3.04831 -0.00015 0.00000 -0.00164 -0.00159 3.04672 D39 0.04082 -0.00001 0.00000 0.00075 0.00077 0.04159 D40 -1.84185 -0.00030 0.00000 -0.02121 -0.02121 -1.86306 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.166071 0.001800 NO RMS Displacement 0.045537 0.001200 NO Predicted change in Energy=-7.725502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087283 -1.627989 1.157579 2 6 0 0.684791 -1.550360 0.006736 3 6 0 1.554857 -0.363631 -0.215602 4 6 0 1.049929 0.911992 0.359953 5 6 0 -0.180814 0.792790 1.168932 6 6 0 -0.526272 -0.421080 1.745797 7 1 0 3.070802 -1.413532 -1.292445 8 1 0 -0.469082 -2.579180 1.515025 9 1 0 0.877345 -2.432495 -0.606473 10 6 0 2.717030 -0.482872 -0.871825 11 6 0 1.651412 2.096054 0.170577 12 1 0 -0.591758 1.721547 1.569533 13 1 0 -1.237192 -0.457199 2.573832 14 1 0 1.291500 3.020262 0.596204 15 16 0 -1.425131 0.394405 -0.731631 16 8 0 -0.687327 -0.803691 -1.160391 17 8 0 -2.776712 0.496581 -0.277482 18 1 0 3.399216 0.340280 -1.032795 19 1 0 2.550815 2.224253 -0.412045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388008 0.000000 3 C 2.486132 1.488212 0.000000 4 C 2.894990 2.514213 1.487761 0.000000 5 C 2.422612 2.755055 2.503358 1.477628 0.000000 6 C 1.412566 2.401308 2.860329 2.486374 1.387658 7 H 4.002763 2.720228 2.135409 3.496056 4.636727 8 H 1.085496 2.159822 3.464109 3.978677 3.401920 9 H 2.165552 1.091450 2.211787 3.485593 3.830695 10 C 3.646086 2.457925 1.339960 2.498429 3.766896 11 C 4.226788 3.775915 2.491688 1.341509 2.460135 12 H 3.412271 3.844124 3.484628 2.193992 1.091762 13 H 2.167675 3.388068 3.947814 3.465093 2.156884 14 H 4.880822 4.648242 3.489860 2.135175 2.730816 15 S 3.073927 2.962949 3.117889 2.754156 2.306333 16 O 2.532293 1.949976 2.472583 2.876295 2.868981 17 O 3.715674 4.031470 4.416593 3.901548 2.986393 18 H 4.563716 3.467456 2.136576 2.790296 4.227173 19 H 4.925754 4.231445 2.779868 2.137912 3.465599 6 7 8 9 10 6 C 0.000000 7 H 4.811945 0.000000 8 H 2.171157 4.665984 0.000000 9 H 3.398398 2.513980 2.516970 0.000000 10 C 4.168305 1.080835 4.499207 2.693674 0.000000 11 C 3.682334 4.058608 5.306774 4.659479 2.978759 12 H 2.150862 5.606602 4.302821 4.914197 4.665594 13 H 1.091950 5.866983 2.492764 4.299698 5.244910 14 H 4.058163 5.137260 5.941181 5.599153 4.056993 15 S 2.758734 4.878171 3.847557 3.648071 4.236362 16 O 2.935687 3.809576 3.218360 2.325516 3.431594 17 O 3.162317 6.234750 4.242469 4.694662 5.611931 18 H 4.869261 1.803089 5.475251 3.772250 1.081143 19 H 4.595925 3.778752 5.992190 4.952131 2.750918 11 12 13 14 15 11 C 0.000000 12 H 2.670046 0.000000 13 H 4.542991 2.484378 0.000000 14 H 1.079284 2.486100 4.732656 0.000000 15 S 3.629698 2.784093 3.418572 4.004791 0.000000 16 O 3.955970 3.720006 3.790360 4.650161 1.470926 17 O 4.729414 3.112240 3.377842 4.866482 1.429498 18 H 2.754209 4.960634 5.927902 3.778678 4.834041 19 H 1.079263 3.749017 5.518573 1.798908 4.388465 16 17 18 19 16 O 0.000000 17 O 2.614530 0.000000 18 H 4.245561 6.223908 0.000000 19 H 4.496001 5.602277 2.157422 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 -0.104776 -1.630668 1.149026 2 6 0 0.695359 -1.552410 0.017556 3 6 0 1.566318 -0.362889 -0.185527 4 6 0 1.042570 0.911967 0.374707 5 6 0 -0.207445 0.789764 1.153113 6 6 0 -0.562668 -0.424256 1.723697 7 1 0 3.112389 -1.409240 -1.222246 8 1 0 -0.491843 -2.582574 1.498820 9 1 0 0.906322 -2.435016 -0.588881 10 6 0 2.744864 -0.479085 -0.812441 11 6 0 1.644222 2.097887 0.197911 12 1 0 -0.631619 1.717765 1.541489 13 1 0 -1.293801 -0.461405 2.533893 14 1 0 1.270458 3.021577 0.612582 15 16 0 -1.402693 0.383050 -0.776948 16 8 0 -0.650073 -0.813126 -1.184808 17 8 0 -2.765506 0.481083 -0.356715 18 1 0 3.427813 0.346284 -0.958100 19 1 0 2.557344 2.228294 -0.362456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589422 0.9423477 0.8572870 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 347.6943407306 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009699 -0.000463 0.003370 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644726094902E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0002 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 0.000242602 -0.000160775 -0.000335352 2 6 0.000068192 -0.000231073 0.000630689 3 6 0.000183361 -0.000051008 -0.000142300 4 6 -0.000076939 0.000161071 -0.000221085 5 6 -0.000053082 0.000084497 0.000715744 6 6 -0.000050863 0.000433621 -0.000168965 7 1 -0.000002255 -0.000001950 0.000007541 8 1 -0.000033331 0.000028584 -0.000035662 9 1 -0.000088233 0.000055129 -0.000056631 10 6 -0.000103858 0.000073067 0.000003126 11 6 0.000087577 -0.000129587 0.000098683 12 1 0.000020215 0.000044720 0.000030495 13 1 0.000004111 -0.000007721 -0.000023520 14 1 -0.000006839 -0.000003799 -0.000000678 15 16 0.000056731 -0.000671380 -0.000348584 16 8 -0.000400474 0.000404015 -0.000278119 17 8 0.000164254 -0.000006675 0.000099462 18 1 -0.000034128 0.000021556 0.000001446 19 1 0.000022958 -0.000042291 0.000023711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715744 RMS 0.000214441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735748 RMS 0.000182313 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05556 0.00207 0.00765 0.01061 0.01275 Eigenvalues --- 0.01680 0.01831 0.01929 0.01952 0.02100 Eigenvalues --- 0.02487 0.02863 0.04144 0.04413 0.04547 Eigenvalues --- 0.04913 0.06939 0.07773 0.08526 0.08529 Eigenvalues --- 0.08660 0.10180 0.10502 0.10699 0.10809 Eigenvalues --- 0.10955 0.13788 0.14173 0.14865 0.15601 Eigenvalues --- 0.17964 0.18980 0.26015 0.26243 0.26854 Eigenvalues --- 0.26934 0.27200 0.27908 0.27948 0.28093 Eigenvalues --- 0.28621 0.36979 0.37933 0.39101 0.45840 Eigenvalues --- 0.49862 0.57274 0.59332 0.72296 0.75555 Eigenvalues --- 0.77113 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 0.78004 0.19496 -0.19437 -0.18648 -0.17335 D11 D30 D37 D4 D12 1 0.17057 -0.16557 0.16056 -0.14733 0.14348 RFO step: Lambda0=1.023466074D-05 Lambda=-3.02997239D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01828465 RMS(Int)= 0.00006597 Iteration 2 RMS(Cart)= 0.00012034 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62295 -0.00022 0.00000 0.00080 0.00081 2.62376 R2 2.66936 0.00046 0.00000 -0.00053 -0.00052 2.66884 R3 2.05129 -0.00003 0.00000 -0.00012 -0.00012 2.05117 R4 2.81231 0.00016 0.00000 0.00072 0.00072 2.81303 R5 2.06254 -0.00003 0.00000 0.00018 0.00018 2.06272 R6 3.68492 0.00034 0.00000 -0.01312 -0.01312 3.67180 R7 2.81146 0.00020 0.00000 0.00048 0.00047 2.81193 R8 2.53216 -0.00014 0.00000 -0.00013 -0.00013 2.53203 R9 2.79231 0.00018 0.00000 0.00041 0.00040 2.79271 R10 2.53509 -0.00013 0.00000 -0.00021 -0.00021 2.53488 R11 2.62229 -0.00020 0.00000 0.00026 0.00026 2.62256 R12 2.06313 0.00004 0.00000 -0.00008 -0.00008 2.06305 R13 2.06349 -0.00002 0.00000 0.00003 0.00003 2.06351 R14 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R15 2.04306 -0.00001 0.00000 0.00006 0.00006 2.04312 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R17 2.03951 0.00000 0.00000 0.00009 0.00009 2.03960 R18 2.77965 -0.00074 0.00000 0.00038 0.00038 2.78002 R19 2.70136 -0.00012 0.00000 0.00009 0.00009 2.70145 A1 2.06048 0.00016 0.00000 0.00028 0.00026 2.06074 A2 2.11494 -0.00009 0.00000 -0.00047 -0.00047 2.11447 A3 2.09701 -0.00005 0.00000 -0.00004 -0.00003 2.09698 A4 2.08710 -0.00027 0.00000 0.00038 0.00035 2.08746 A5 2.11620 0.00016 0.00000 -0.00071 -0.00070 2.11550 A6 1.69741 0.00008 0.00000 0.00398 0.00398 1.70139 A7 2.04588 0.00010 0.00000 -0.00017 -0.00016 2.04572 A8 1.58742 0.00039 0.00000 -0.00026 -0.00026 1.58716 A9 1.66829 -0.00043 0.00000 -0.00199 -0.00199 1.66630 A10 2.01252 0.00015 0.00000 0.00015 0.00010 2.01263 A11 2.10514 0.00004 0.00000 0.00039 0.00042 2.10555 A12 2.16532 -0.00020 0.00000 -0.00047 -0.00045 2.16487 A13 2.01010 0.00012 0.00000 0.00092 0.00087 2.01097 A14 2.15316 -0.00020 0.00000 -0.00054 -0.00052 2.15264 A15 2.11992 0.00008 0.00000 -0.00038 -0.00036 2.11956 A16 2.10078 -0.00028 0.00000 -0.00270 -0.00273 2.09805 A17 2.03284 0.00013 0.00000 0.00063 0.00065 2.03348 A18 2.09199 0.00015 0.00000 0.00132 0.00133 2.09332 A19 2.09085 0.00019 0.00000 0.00038 0.00037 2.09122 A20 2.08271 -0.00009 0.00000 -0.00014 -0.00013 2.08258 A21 2.10163 -0.00008 0.00000 -0.00011 -0.00010 2.10153 A22 2.15447 0.00002 0.00000 0.00003 0.00003 2.15451 A23 2.15607 -0.00004 0.00000 -0.00023 -0.00023 2.15584 A24 1.97264 0.00003 0.00000 0.00020 0.00020 1.97284 A25 2.15391 0.00002 0.00000 -0.00003 -0.00003 2.15388 A26 2.15879 -0.00005 0.00000 -0.00021 -0.00021 2.15858 A27 1.97042 0.00003 0.00000 0.00024 0.00024 1.97066 A28 2.24603 0.00007 0.00000 -0.00018 -0.00018 2.24584 A29 2.08331 0.00005 0.00000 -0.00404 -0.00404 2.07927 D1 0.51045 -0.00004 0.00000 0.00230 0.00229 0.51274 D2 -2.91602 -0.00007 0.00000 0.00021 0.00020 -2.91582 D3 -1.15201 -0.00049 0.00000 0.00021 0.00021 -1.15180 D4 -2.78802 0.00005 0.00000 0.00061 0.00061 -2.78741 D5 0.06870 0.00002 0.00000 -0.00148 -0.00148 0.06722 D6 1.83271 -0.00040 0.00000 -0.00148 -0.00148 1.83124 D7 -0.00019 -0.00011 0.00000 -0.00656 -0.00656 -0.00675 D8 3.00643 0.00004 0.00000 -0.00543 -0.00543 3.00101 D9 -2.98658 -0.00020 0.00000 -0.00485 -0.00485 -2.99143 D10 0.02004 -0.00004 0.00000 -0.00372 -0.00372 0.01632 D11 -0.54413 0.00011 0.00000 0.01178 0.01177 -0.53236 D12 2.57658 0.00001 0.00000 0.01550 0.01550 2.59209 D13 2.87106 0.00013 0.00000 0.01387 0.01387 2.88492 D14 -0.29142 0.00003 0.00000 0.01760 0.01760 -0.27382 D15 1.18195 0.00040 0.00000 0.01626 0.01626 1.19821 D16 -1.98052 0.00030 0.00000 0.01999 0.01999 -1.96054 D17 0.90051 -0.00016 0.00000 -0.00321 -0.00322 0.89729 D18 -1.19370 0.00005 0.00000 -0.00392 -0.00391 -1.19761 D19 3.03924 -0.00007 0.00000 -0.00358 -0.00358 3.03566 D20 0.08949 -0.00001 0.00000 -0.01979 -0.01979 0.06970 D21 -3.05128 -0.00015 0.00000 -0.02675 -0.02676 -3.07804 D22 -3.03041 0.00009 0.00000 -0.02368 -0.02368 -3.05409 D23 0.11200 -0.00005 0.00000 -0.03064 -0.03064 0.08136 D24 0.03100 0.00005 0.00000 -0.00395 -0.00395 0.02706 D25 -3.10709 0.00004 0.00000 -0.00433 -0.00433 -3.11142 D26 -3.13337 -0.00006 0.00000 0.00013 0.00013 -3.13324 D27 0.01172 -0.00007 0.00000 -0.00025 -0.00025 0.01147 D28 0.39843 -0.00013 0.00000 0.01613 0.01613 0.41456 D29 -3.10160 -0.00007 0.00000 0.01419 0.01420 -3.08740 D30 -2.74397 0.00000 0.00000 0.02295 0.02295 -2.72102 D31 0.03919 0.00007 0.00000 0.02101 0.02101 0.06021 D32 -3.13011 0.00007 0.00000 0.00159 0.00158 -3.12853 D33 -0.00182 0.00004 0.00000 0.00161 0.00160 -0.00022 D34 0.01235 -0.00008 0.00000 -0.00581 -0.00580 0.00655 D35 3.14064 -0.00011 0.00000 -0.00578 -0.00578 3.13486 D36 -0.46539 0.00019 0.00000 -0.00247 -0.00246 -0.46785 D37 2.81266 0.00004 0.00000 -0.00361 -0.00360 2.80905 D38 3.04672 0.00013 0.00000 -0.00029 -0.00028 3.04644 D39 0.04159 -0.00002 0.00000 -0.00143 -0.00143 0.04016 D40 -1.86306 0.00030 0.00000 0.00596 0.00596 -1.85710 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.060286 0.001800 NO RMS Displacement 0.018281 0.001200 NO Predicted change in Energy=-1.012256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086649 -1.621604 1.164186 2 6 0 0.685184 -1.549089 0.012332 3 6 0 1.551784 -0.360977 -0.218549 4 6 0 1.050954 0.914311 0.361947 5 6 0 -0.186488 0.799089 1.161618 6 6 0 -0.531839 -0.412779 1.743073 7 1 0 3.056699 -1.407474 -1.313922 8 1 0 -0.464616 -2.571879 1.527893 9 1 0 0.881643 -2.435503 -0.593594 10 6 0 2.705615 -0.477446 -0.889678 11 6 0 1.666173 2.093963 0.190821 12 1 0 -0.601627 1.729510 1.553827 13 1 0 -1.246426 -0.446254 2.568077 14 1 0 1.310367 3.017666 0.620986 15 16 0 -1.424613 0.376009 -0.739725 16 8 0 -0.680748 -0.820852 -1.162095 17 8 0 -2.775763 0.473181 -0.283051 18 1 0 3.382883 0.347814 -1.060525 19 1 0 2.573594 2.218450 -0.380143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388436 0.000000 3 C 2.487087 1.488594 0.000000 4 C 2.892853 2.514828 1.488008 0.000000 5 C 2.422753 2.755832 2.504437 1.477841 0.000000 6 C 1.412290 2.401627 2.862190 2.484736 1.387797 7 H 4.008430 2.720862 2.135361 3.496032 4.638479 8 H 1.085433 2.159876 3.464681 3.976168 3.402196 9 H 2.165597 1.091546 2.212104 3.487546 3.832004 10 C 3.650233 2.458492 1.339890 2.498291 3.768504 11 C 4.221998 3.777039 2.491465 1.341401 2.459980 12 H 3.412768 3.844645 3.485489 2.194573 1.091719 13 H 2.167358 3.388096 3.950005 3.463539 2.156959 14 H 4.875403 4.649362 3.489747 2.135064 2.730374 15 S 3.066836 2.953445 3.110260 2.762586 2.308041 16 O 2.530956 1.943033 2.466975 2.886571 2.875438 17 O 3.703235 4.019326 4.407681 3.905686 2.982889 18 H 4.567888 3.467974 2.136406 2.789666 4.228709 19 H 4.920149 4.232550 2.779147 2.137734 3.465497 6 7 8 9 10 6 C 0.000000 7 H 4.817909 0.000000 8 H 2.170837 4.672410 0.000000 9 H 3.398435 2.511291 2.516290 0.000000 10 C 4.173329 1.080831 4.503517 2.692309 0.000000 11 C 3.677567 4.056831 5.300765 4.663352 2.976585 12 H 2.151763 5.607852 4.303648 4.915164 4.666821 13 H 1.091964 5.874585 2.492287 4.299064 5.251254 14 H 4.052253 5.135700 5.934312 5.603219 4.055198 15 S 2.753819 4.857230 3.841058 3.639337 4.220149 16 O 2.937465 3.786251 3.216961 2.317619 3.414615 17 O 3.150445 6.214272 4.230048 4.683321 5.596177 18 H 4.874804 1.803231 5.479760 3.771084 1.081172 19 H 4.590766 3.775270 5.984863 4.956565 2.746800 11 12 13 14 15 11 C 0.000000 12 H 2.670867 0.000000 13 H 4.537321 2.485642 0.000000 14 H 1.079291 2.487018 4.725156 0.000000 15 S 3.656534 2.787409 3.413125 4.038564 0.000000 16 O 3.979267 3.726505 3.791372 4.677407 1.471125 17 O 4.752083 3.111166 3.363505 4.897770 1.429545 18 H 2.749908 4.961878 5.935301 3.775038 4.818270 19 H 1.079310 3.749844 5.512277 1.799097 4.416961 16 17 18 19 16 O 0.000000 17 O 2.614637 0.000000 18 H 4.229562 6.208792 0.000000 19 H 4.521012 5.627701 2.148755 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 -0.123942 -1.588985 1.197265 2 6 0 0.675769 -1.554093 0.062806 3 6 0 1.558265 -0.379925 -0.178945 4 6 0 1.055201 0.914731 0.354872 5 6 0 -0.201951 0.831500 1.127308 6 6 0 -0.571942 -0.361274 1.732600 7 1 0 3.079424 -1.468177 -1.209260 8 1 0 -0.518996 -2.525890 1.577141 9 1 0 0.878660 -2.458181 -0.514197 10 6 0 2.726685 -0.524118 -0.818717 11 6 0 1.684895 2.084153 0.167008 12 1 0 -0.617956 1.775618 1.484284 13 1 0 -1.306278 -0.366461 2.540752 14 1 0 1.327236 3.022089 0.563525 15 16 0 -1.398116 0.367470 -0.791264 16 8 0 -0.655164 -0.846538 -1.163310 17 8 0 -2.758848 0.488216 -0.370044 18 1 0 3.415218 0.290545 -0.995294 19 1 0 2.606759 2.185582 -0.385068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5580540 0.9416061 0.8591011 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 347.7355860995 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013594 0.000094 0.005041 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644214236837E-02 A.U. after 15 cycles NFock= 14 Conv=0.14D-08 -V/T= 1.0002 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 -0.000087169 -0.000007298 -0.000054854 2 6 0.000225215 -0.000061917 0.000187570 3 6 -0.000027795 0.000011875 -0.000022820 4 6 -0.000072561 -0.000014350 -0.000004206 5 6 -0.000030731 -0.000147951 -0.000083741 6 6 0.000064480 0.000027712 0.000030626 7 1 -0.000000233 -0.000001040 0.000001806 8 1 -0.000010425 -0.000000081 -0.000007755 9 1 0.000004143 0.000003635 -0.000006099 10 6 0.000002057 0.000017293 0.000011087 11 6 -0.000004117 -0.000004377 -0.000034069 12 1 0.000027480 -0.000044524 -0.000018242 13 1 -0.000000574 -0.000004902 0.000001506 14 1 -0.000002242 -0.000000618 -0.000001972 15 16 -0.000062638 0.000218328 -0.000089175 16 8 -0.000039712 0.000022675 0.000058124 17 8 0.000024117 -0.000011469 0.000032794 18 1 -0.000005750 0.000000402 -0.000001440 19 1 -0.000003547 -0.000003395 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225215 RMS 0.000061396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208622 RMS 0.000064551 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05738 0.00207 0.00731 0.00762 0.01209 Eigenvalues --- 0.01338 0.01722 0.01916 0.01950 0.02002 Eigenvalues --- 0.02424 0.02855 0.04280 0.04413 0.04634 Eigenvalues --- 0.05125 0.07439 0.07770 0.08515 0.08529 Eigenvalues --- 0.08651 0.10175 0.10501 0.10699 0.10809 Eigenvalues --- 0.10953 0.14026 0.14216 0.14871 0.15999 Eigenvalues --- 0.18164 0.19553 0.26015 0.26245 0.26854 Eigenvalues --- 0.26934 0.27204 0.27934 0.27964 0.28098 Eigenvalues --- 0.28638 0.36991 0.37941 0.39112 0.45861 Eigenvalues --- 0.49939 0.57365 0.59368 0.72921 0.75565 Eigenvalues --- 0.77185 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 R18 1 0.76179 0.21991 -0.20921 0.17940 -0.17743 D30 D1 D11 R2 D4 1 -0.17216 -0.16631 0.15999 0.13862 -0.13809 RFO step: Lambda0=3.455465279D-08 Lambda=-3.13546589D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350555 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62376 -0.00003 0.00000 0.00015 0.00015 2.62391 R2 2.66884 -0.00011 0.00000 -0.00039 -0.00039 2.66845 R3 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81303 -0.00007 0.00000 -0.00012 -0.00012 2.81291 R5 2.06272 0.00000 0.00000 -0.00002 -0.00002 2.06270 R6 3.67180 0.00014 0.00000 0.00153 0.00153 3.67333 R7 2.81193 -0.00009 0.00000 -0.00007 -0.00007 2.81186 R8 2.53203 -0.00001 0.00000 -0.00004 -0.00004 2.53199 R9 2.79271 -0.00005 0.00000 0.00000 0.00000 2.79272 R10 2.53488 -0.00001 0.00000 -0.00002 -0.00002 2.53486 R11 2.62256 -0.00010 0.00000 0.00046 0.00046 2.62301 R12 2.06305 -0.00005 0.00000 0.00000 0.00000 2.06305 R13 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R16 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R17 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R18 2.78002 0.00017 0.00000 0.00067 0.00067 2.78070 R19 2.70145 -0.00001 0.00000 0.00029 0.00029 2.70173 A1 2.06074 -0.00003 0.00000 -0.00022 -0.00022 2.06052 A2 2.11447 0.00002 0.00000 0.00001 0.00001 2.11448 A3 2.09698 0.00000 0.00000 0.00028 0.00028 2.09726 A4 2.08746 0.00013 0.00000 0.00023 0.00023 2.08769 A5 2.11550 -0.00009 0.00000 0.00015 0.00015 2.11565 A6 1.70139 0.00002 0.00000 -0.00129 -0.00129 1.70010 A7 2.04572 -0.00002 0.00000 -0.00003 -0.00003 2.04569 A8 1.58716 -0.00021 0.00000 -0.00042 -0.00042 1.58675 A9 1.66630 0.00012 0.00000 0.00047 0.00047 1.66677 A10 2.01263 -0.00010 0.00000 -0.00023 -0.00023 2.01240 A11 2.10555 0.00007 0.00000 0.00020 0.00021 2.10576 A12 2.16487 0.00003 0.00000 0.00002 0.00002 2.16489 A13 2.01097 -0.00001 0.00000 -0.00028 -0.00028 2.01070 A14 2.15264 -0.00002 0.00000 -0.00009 -0.00009 2.15255 A15 2.11956 0.00003 0.00000 0.00037 0.00037 2.11992 A16 2.09805 0.00010 0.00000 0.00020 0.00020 2.09825 A17 2.03348 -0.00006 0.00000 -0.00043 -0.00044 2.03305 A18 2.09332 -0.00004 0.00000 -0.00070 -0.00070 2.09261 A19 2.09122 -0.00007 0.00000 -0.00021 -0.00021 2.09101 A20 2.08258 0.00003 0.00000 0.00024 0.00024 2.08281 A21 2.10153 0.00003 0.00000 -0.00012 -0.00012 2.10141 A22 2.15451 0.00000 0.00000 0.00003 0.00003 2.15454 A23 2.15584 0.00000 0.00000 -0.00007 -0.00007 2.15577 A24 1.97284 0.00000 0.00000 0.00004 0.00004 1.97287 A25 2.15388 0.00000 0.00000 0.00003 0.00003 2.15391 A26 2.15858 0.00000 0.00000 -0.00005 -0.00005 2.15853 A27 1.97066 0.00000 0.00000 0.00001 0.00001 1.97068 A28 2.24584 -0.00001 0.00000 -0.00108 -0.00108 2.24476 A29 2.07927 0.00011 0.00000 0.00141 0.00141 2.08068 D1 0.51274 -0.00005 0.00000 -0.00103 -0.00103 0.51171 D2 -2.91582 0.00003 0.00000 0.00039 0.00039 -2.91543 D3 -1.15180 0.00017 0.00000 0.00016 0.00016 -1.15164 D4 -2.78741 -0.00006 0.00000 -0.00050 -0.00051 -2.78791 D5 0.06722 0.00001 0.00000 0.00092 0.00092 0.06814 D6 1.83124 0.00015 0.00000 0.00069 0.00069 1.83192 D7 -0.00675 0.00008 0.00000 0.00313 0.00313 -0.00362 D8 3.00101 0.00002 0.00000 0.00232 0.00232 3.00332 D9 -2.99143 0.00010 0.00000 0.00264 0.00263 -2.98880 D10 0.01632 0.00003 0.00000 0.00182 0.00182 0.01814 D11 -0.53236 0.00000 0.00000 -0.00228 -0.00228 -0.53464 D12 2.59209 0.00003 0.00000 -0.00225 -0.00225 2.58984 D13 2.88492 -0.00006 0.00000 -0.00368 -0.00368 2.88124 D14 -0.27382 -0.00003 0.00000 -0.00364 -0.00364 -0.27746 D15 1.19821 -0.00009 0.00000 -0.00399 -0.00399 1.19422 D16 -1.96054 -0.00006 0.00000 -0.00395 -0.00395 -1.96448 D17 0.89729 0.00015 0.00000 0.00063 0.00063 0.89792 D18 -1.19761 0.00006 0.00000 0.00059 0.00059 -1.19702 D19 3.03566 0.00009 0.00000 0.00063 0.00063 3.03629 D20 0.06970 0.00002 0.00000 0.00322 0.00322 0.07292 D21 -3.07804 0.00003 0.00000 0.00428 0.00428 -3.07375 D22 -3.05409 -0.00001 0.00000 0.00318 0.00318 -3.05091 D23 0.08136 0.00000 0.00000 0.00424 0.00424 0.08560 D24 0.02706 -0.00002 0.00000 -0.00013 -0.00013 0.02693 D25 -3.11142 -0.00002 0.00000 -0.00012 -0.00012 -3.11153 D26 -3.13324 0.00001 0.00000 -0.00009 -0.00009 -3.13333 D27 0.01147 0.00001 0.00000 -0.00008 -0.00008 0.01139 D28 0.41456 0.00000 0.00000 -0.00140 -0.00140 0.41316 D29 -3.08740 0.00000 0.00000 -0.00433 -0.00433 -3.09173 D30 -2.72102 -0.00001 0.00000 -0.00243 -0.00243 -2.72345 D31 0.06021 -0.00001 0.00000 -0.00537 -0.00537 0.05484 D32 -3.12853 -0.00001 0.00000 -0.00032 -0.00032 -3.12885 D33 -0.00022 -0.00001 0.00000 -0.00034 -0.00034 -0.00056 D34 0.00655 0.00000 0.00000 0.00080 0.00080 0.00735 D35 3.13486 0.00001 0.00000 0.00078 0.00078 3.13564 D36 -0.46785 -0.00004 0.00000 -0.00195 -0.00195 -0.46980 D37 2.80905 0.00003 0.00000 -0.00115 -0.00115 2.80790 D38 3.04644 -0.00004 0.00000 0.00102 0.00102 3.04746 D39 0.04016 0.00003 0.00000 0.00181 0.00181 0.04197 D40 -1.85710 0.00008 0.00000 0.00148 0.00148 -1.85562 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.010069 0.001800 NO RMS Displacement 0.003506 0.001200 NO Predicted change in Energy=-1.550460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087308 -1.622900 1.162839 2 6 0 0.685283 -1.549454 0.011457 3 6 0 1.552582 -0.361640 -0.217909 4 6 0 1.050372 0.913784 0.360998 5 6 0 -0.186608 0.797694 1.161263 6 6 0 -0.531063 -0.414485 1.743176 7 1 0 3.060095 -1.408475 -1.309381 8 1 0 -0.466282 -2.573356 1.525046 9 1 0 0.880730 -2.434942 -0.596128 10 6 0 2.707949 -0.478309 -0.886318 11 6 0 1.663447 2.094110 0.186933 12 1 0 -0.600336 1.727769 1.555775 13 1 0 -1.244480 -0.447996 2.569193 14 1 0 1.306587 3.018071 0.615657 15 16 0 -1.424196 0.380532 -0.737642 16 8 0 -0.681203 -0.816955 -1.161012 17 8 0 -2.775026 0.476784 -0.279356 18 1 0 3.385521 0.346967 -1.055896 19 1 0 2.570064 2.218936 -0.385215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388514 0.000000 3 C 2.487264 1.488529 0.000000 4 C 2.893447 2.514560 1.487970 0.000000 5 C 2.422631 2.755241 2.504187 1.477843 0.000000 6 C 1.412083 2.401355 2.861857 2.485086 1.388039 7 H 4.007991 2.721070 2.135362 3.496004 4.638140 8 H 1.085440 2.159960 3.464880 3.976857 3.402137 9 H 2.165750 1.091534 2.212016 3.486952 3.831132 10 C 3.650013 2.458563 1.339871 2.498255 3.768186 11 C 4.222997 3.776660 2.491364 1.341391 2.460227 12 H 3.412416 3.844207 3.485203 2.194288 1.091719 13 H 2.167321 3.388098 3.949551 3.463656 2.157106 14 H 4.876573 4.649018 3.489669 2.135069 2.730822 15 S 3.068035 2.955655 3.111615 2.759503 2.304667 16 O 2.530325 1.943842 2.467093 2.882764 2.871355 17 O 3.703030 4.020442 4.408506 3.903165 2.979643 18 H 4.567680 3.467988 2.136354 2.789586 4.228363 19 H 4.921159 4.232082 2.778963 2.137690 3.465655 6 7 8 9 10 6 C 0.000000 7 H 4.816902 0.000000 8 H 2.170830 4.671858 0.000000 9 H 3.398198 2.512369 2.516540 0.000000 10 C 4.172471 1.080832 4.503292 2.692833 0.000000 11 C 3.678426 4.056807 5.302031 4.662418 2.976607 12 H 2.151551 5.607486 4.303324 4.914510 4.666406 13 H 1.091966 5.873263 2.492587 4.299271 5.250064 14 H 4.053480 5.135647 5.935833 5.602243 4.055171 15 S 2.753942 4.861718 3.842240 3.641374 4.223072 16 O 2.935786 3.790675 3.216526 2.318752 3.417087 17 O 3.149662 6.218022 4.229601 4.684341 5.598537 18 H 4.873833 1.803256 5.479592 3.771522 1.081176 19 H 4.591508 3.775225 5.986197 4.955493 2.746862 11 12 13 14 15 11 C 0.000000 12 H 2.670701 0.000000 13 H 4.538007 2.485134 0.000000 14 H 1.079285 2.486977 4.726295 0.000000 15 S 3.650306 2.784521 3.413783 4.030535 0.000000 16 O 3.973492 3.723318 3.790494 4.670684 1.471481 17 O 4.746916 3.108367 3.363335 4.890681 1.429696 18 H 2.750031 4.961300 5.933814 3.775030 4.820352 19 H 1.079301 3.749683 5.512876 1.799093 4.411128 16 17 18 19 16 O 0.000000 17 O 2.614417 0.000000 18 H 4.231312 6.210653 0.000000 19 H 4.515444 5.622836 2.149198 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 -0.121744 -1.598279 1.186391 2 6 0 0.679652 -1.554104 0.053349 3 6 0 1.560071 -0.376663 -0.179492 4 6 0 1.051935 0.913833 0.359465 5 6 0 -0.205258 0.822276 1.130894 6 6 0 -0.571915 -0.375093 1.729660 7 1 0 3.087387 -1.455591 -1.210507 8 1 0 -0.515755 -2.538487 1.559144 9 1 0 0.884370 -2.453545 -0.530213 10 6 0 2.730892 -0.514499 -0.816227 11 6 0 1.676791 2.086486 0.175709 12 1 0 -0.622605 1.763033 1.495103 13 1 0 -1.305820 -0.386661 2.538140 14 1 0 1.315404 3.021524 0.575661 15 16 0 -1.398008 0.371943 -0.789011 16 8 0 -0.652522 -0.838740 -1.168162 17 8 0 -2.759145 0.486034 -0.366731 18 1 0 3.417808 0.302904 -0.986343 19 1 0 2.598123 2.193630 -0.376158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590198 0.9422216 0.8589765 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 347.7652694943 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003066 0.000299 -0.000995 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644064301304E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0002 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 0.000002102 0.000011910 0.000024160 2 6 -0.000014527 0.000017488 -0.000024821 3 6 -0.000004893 0.000001524 -0.000009479 4 6 -0.000003522 -0.000006453 -0.000015701 5 6 0.000035053 0.000014744 0.000027045 6 6 -0.000013876 -0.000043646 0.000002611 7 1 -0.000000806 0.000000442 -0.000001649 8 1 0.000001301 0.000000204 0.000004150 9 1 0.000004194 -0.000004278 0.000006652 10 6 0.000002091 -0.000000958 0.000002255 11 6 -0.000000187 0.000000082 0.000001522 12 1 -0.000010269 0.000002957 -0.000011249 13 1 -0.000004608 -0.000001542 -0.000003164 14 1 -0.000000171 0.000000384 -0.000000118 15 16 -0.000011662 0.000027804 -0.000006223 16 8 0.000026260 -0.000022667 0.000003017 17 8 -0.000007638 0.000002059 0.000000615 18 1 0.000001172 -0.000000544 0.000001194 19 1 -0.000000014 0.000000491 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043646 RMS 0.000012690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041806 RMS 0.000009077 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05650 0.00217 0.00736 0.00977 0.01259 Eigenvalues --- 0.01469 0.01723 0.01918 0.01950 0.02005 Eigenvalues --- 0.02440 0.02856 0.04243 0.04413 0.04610 Eigenvalues --- 0.05183 0.07363 0.07777 0.08529 0.08539 Eigenvalues --- 0.08669 0.10178 0.10500 0.10699 0.10809 Eigenvalues --- 0.10952 0.14006 0.14233 0.14871 0.15972 Eigenvalues --- 0.18173 0.19570 0.26015 0.26253 0.26854 Eigenvalues --- 0.26934 0.27208 0.27940 0.27970 0.28100 Eigenvalues --- 0.28788 0.36984 0.37946 0.39119 0.45868 Eigenvalues --- 0.49974 0.57399 0.59373 0.73154 0.75568 Eigenvalues --- 0.77209 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D37 1 0.76832 0.21573 -0.20115 -0.17422 0.17422 D1 D11 D30 D4 R2 1 -0.16863 0.16638 -0.16517 -0.13728 0.13608 RFO step: Lambda0=8.261096737D-10 Lambda=-7.85348672D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035320 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 0.00002 0.00000 0.00002 0.00002 2.62393 R2 2.66845 -0.00002 0.00000 -0.00001 -0.00001 2.66844 R3 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81291 -0.00001 0.00000 0.00001 0.00001 2.81292 R5 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R6 3.67333 0.00000 0.00000 -0.00042 -0.00042 3.67291 R7 2.81186 0.00000 0.00000 0.00000 0.00000 2.81186 R8 2.53199 0.00000 0.00000 -0.00001 -0.00001 2.53198 R9 2.79272 0.00001 0.00000 -0.00002 -0.00002 2.79270 R10 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R11 2.62301 0.00002 0.00000 -0.00004 -0.00004 2.62297 R12 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06303 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06351 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78070 0.00003 0.00000 0.00000 0.00000 2.78070 R19 2.70173 0.00001 0.00000 -0.00004 -0.00004 2.70169 A1 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 A2 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A3 2.09726 0.00000 0.00000 -0.00003 -0.00003 2.09724 A4 2.08769 0.00001 0.00000 -0.00002 -0.00002 2.08767 A5 2.11565 -0.00001 0.00000 -0.00010 -0.00010 2.11555 A6 1.70010 0.00002 0.00000 0.00021 0.00021 1.70031 A7 2.04569 0.00000 0.00000 0.00001 0.00001 2.04570 A8 1.58675 -0.00002 0.00000 -0.00001 -0.00001 1.58673 A9 1.66677 0.00000 0.00000 0.00021 0.00021 1.66698 A10 2.01240 -0.00001 0.00000 -0.00004 -0.00004 2.01236 A11 2.10576 0.00000 0.00000 0.00002 0.00002 2.10578 A12 2.16489 0.00000 0.00000 0.00002 0.00002 2.16491 A13 2.01070 0.00000 0.00000 0.00004 0.00004 2.01073 A14 2.15255 0.00000 0.00000 -0.00002 -0.00002 2.15253 A15 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A16 2.09825 0.00001 0.00000 0.00016 0.00016 2.09841 A17 2.03305 0.00000 0.00000 0.00006 0.00006 2.03311 A18 2.09261 0.00000 0.00000 0.00012 0.00012 2.09273 A19 2.09101 -0.00001 0.00000 0.00001 0.00001 2.09101 A20 2.08281 0.00000 0.00000 -0.00001 -0.00001 2.08280 A21 2.10141 0.00001 0.00000 0.00002 0.00002 2.10142 A22 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24476 0.00000 0.00000 0.00015 0.00015 2.24492 A29 2.08068 0.00004 0.00000 0.00018 0.00018 2.08087 D1 0.51171 0.00000 0.00000 0.00031 0.00031 0.51202 D2 -2.91543 0.00000 0.00000 -0.00015 -0.00015 -2.91557 D3 -1.15164 0.00001 0.00000 0.00021 0.00021 -1.15143 D4 -2.78791 0.00000 0.00000 0.00023 0.00023 -2.78768 D5 0.06814 -0.00001 0.00000 -0.00022 -0.00022 0.06791 D6 1.83192 0.00000 0.00000 0.00013 0.00013 1.83206 D7 -0.00362 0.00000 0.00000 -0.00057 -0.00057 -0.00418 D8 3.00332 0.00000 0.00000 -0.00046 -0.00046 3.00286 D9 -2.98880 0.00000 0.00000 -0.00049 -0.00049 -2.98929 D10 0.01814 0.00000 0.00000 -0.00039 -0.00039 0.01776 D11 -0.53464 0.00000 0.00000 -0.00021 -0.00021 -0.53485 D12 2.58984 -0.00001 0.00000 -0.00045 -0.00045 2.58939 D13 2.88124 0.00001 0.00000 0.00025 0.00025 2.88149 D14 -0.27746 0.00000 0.00000 0.00001 0.00001 -0.27745 D15 1.19422 0.00002 0.00000 0.00002 0.00002 1.19424 D16 -1.96448 0.00001 0.00000 -0.00022 -0.00022 -1.96470 D17 0.89792 0.00001 0.00000 0.00033 0.00033 0.89825 D18 -1.19702 0.00000 0.00000 0.00033 0.00033 -1.19669 D19 3.03629 0.00000 0.00000 0.00031 0.00031 3.03660 D20 0.07292 0.00001 0.00000 0.00036 0.00036 0.07328 D21 -3.07375 0.00000 0.00000 0.00033 0.00033 -3.07342 D22 -3.05091 0.00001 0.00000 0.00061 0.00061 -3.05030 D23 0.08560 0.00001 0.00000 0.00058 0.00058 0.08619 D24 0.02693 0.00000 0.00000 0.00026 0.00026 0.02719 D25 -3.11153 0.00000 0.00000 0.00024 0.00024 -3.11130 D26 -3.13333 0.00000 0.00000 -0.00001 -0.00001 -3.13334 D27 0.01139 0.00000 0.00000 -0.00003 -0.00003 0.01137 D28 0.41316 -0.00001 0.00000 -0.00061 -0.00061 0.41255 D29 -3.09173 0.00001 0.00000 0.00042 0.00042 -3.09131 D30 -2.72345 0.00000 0.00000 -0.00058 -0.00058 -2.72403 D31 0.05484 0.00001 0.00000 0.00045 0.00045 0.05529 D32 -3.12885 0.00000 0.00000 0.00006 0.00006 -3.12879 D33 -0.00056 0.00000 0.00000 0.00009 0.00009 -0.00048 D34 0.00735 0.00000 0.00000 0.00003 0.00003 0.00738 D35 3.13564 0.00000 0.00000 0.00005 0.00005 3.13569 D36 -0.46980 0.00001 0.00000 0.00073 0.00073 -0.46907 D37 2.80790 0.00001 0.00000 0.00062 0.00062 2.80852 D38 3.04746 -0.00001 0.00000 -0.00033 -0.00033 3.04713 D39 0.04197 -0.00001 0.00000 -0.00043 -0.00043 0.04154 D40 -1.85562 0.00000 0.00000 -0.00031 -0.00031 -1.85593 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001719 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-3.885408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,16) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0591 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1508 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1644 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6158 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2177 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.4086 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2095 -DE/DX = 0.0 ! ! A8 A(3,2,16) 90.914 -DE/DX = 0.0 ! ! A9 A(9,2,16) 95.4989 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.302 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.651 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0392 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2045 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3321 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4627 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2208 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4851 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.8979 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8059 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3364 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4018 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4458 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.5167 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0373 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4101 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.6747 -DE/DX = 0.0 ! ! A27 A(14,11,19) 112.9114 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6154 -DE/DX = 0.0 ! ! A29 A(2,16,15) 119.2143 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3187 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.0416 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.9839 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.7358 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.9039 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 104.9616 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2072 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 172.0777 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.2454 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 1.0395 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6326 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 148.3869 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.0832 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.8973 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) 68.4238 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) -112.5566 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) 51.4472 -DE/DX = 0.0 ! ! D18 D(3,2,16,15) -68.5845 -DE/DX = 0.0 ! ! D19 D(9,2,16,15) 173.9669 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.1781 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -176.1131 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -174.804 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 4.9048 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.5429 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -178.2777 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5268 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.6526 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6724 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -177.1431 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -156.0424 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 3.1422 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.2699 -DE/DX = 0.0 ! ! D33 D(3,4,11,19) -0.0322 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 0.4212 -DE/DX = 0.0 ! ! D35 D(5,4,11,19) 179.6589 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.9177 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 160.8807 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.6063 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 2.4048 -DE/DX = 0.0 ! ! D40 D(17,15,16,2) -106.3192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087308 -1.622900 1.162839 2 6 0 0.685283 -1.549454 0.011457 3 6 0 1.552582 -0.361640 -0.217909 4 6 0 1.050372 0.913784 0.360998 5 6 0 -0.186608 0.797694 1.161263 6 6 0 -0.531063 -0.414485 1.743176 7 1 0 3.060095 -1.408475 -1.309381 8 1 0 -0.466282 -2.573356 1.525046 9 1 0 0.880730 -2.434942 -0.596128 10 6 0 2.707949 -0.478309 -0.886318 11 6 0 1.663447 2.094110 0.186933 12 1 0 -0.600336 1.727769 1.555775 13 1 0 -1.244480 -0.447996 2.569193 14 1 0 1.306587 3.018071 0.615657 15 16 0 -1.424196 0.380532 -0.737642 16 8 0 -0.681203 -0.816955 -1.161012 17 8 0 -2.775026 0.476784 -0.279356 18 1 0 3.385521 0.346967 -1.055896 19 1 0 2.570064 2.218936 -0.385215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388514 0.000000 3 C 2.487264 1.488529 0.000000 4 C 2.893447 2.514560 1.487970 0.000000 5 C 2.422631 2.755241 2.504187 1.477843 0.000000 6 C 1.412083 2.401355 2.861857 2.485086 1.388039 7 H 4.007991 2.721070 2.135362 3.496004 4.638140 8 H 1.085440 2.159960 3.464880 3.976857 3.402137 9 H 2.165750 1.091534 2.212016 3.486952 3.831132 10 C 3.650013 2.458563 1.339871 2.498255 3.768186 11 C 4.222997 3.776660 2.491364 1.341391 2.460227 12 H 3.412416 3.844207 3.485203 2.194288 1.091719 13 H 2.167321 3.388098 3.949551 3.463656 2.157106 14 H 4.876573 4.649018 3.489669 2.135069 2.730822 15 S 3.068035 2.955655 3.111615 2.759503 2.304667 16 O 2.530325 1.943842 2.467093 2.882764 2.871355 17 O 3.703030 4.020442 4.408506 3.903165 2.979643 18 H 4.567680 3.467988 2.136354 2.789586 4.228363 19 H 4.921159 4.232082 2.778963 2.137690 3.465655 6 7 8 9 10 6 C 0.000000 7 H 4.816902 0.000000 8 H 2.170830 4.671858 0.000000 9 H 3.398198 2.512369 2.516540 0.000000 10 C 4.172471 1.080832 4.503292 2.692833 0.000000 11 C 3.678426 4.056807 5.302031 4.662418 2.976607 12 H 2.151551 5.607486 4.303324 4.914510 4.666406 13 H 1.091966 5.873263 2.492587 4.299271 5.250064 14 H 4.053480 5.135647 5.935833 5.602243 4.055171 15 S 2.753942 4.861718 3.842240 3.641374 4.223072 16 O 2.935786 3.790675 3.216526 2.318752 3.417087 17 O 3.149662 6.218022 4.229601 4.684341 5.598537 18 H 4.873833 1.803256 5.479592 3.771522 1.081176 19 H 4.591508 3.775225 5.986197 4.955493 2.746862 11 12 13 14 15 11 C 0.000000 12 H 2.670701 0.000000 13 H 4.538007 2.485134 0.000000 14 H 1.079285 2.486977 4.726295 0.000000 15 S 3.650306 2.784521 3.413783 4.030535 0.000000 16 O 3.973492 3.723318 3.790494 4.670684 1.471481 17 O 4.746916 3.108367 3.363335 4.890681 1.429696 18 H 2.750031 4.961300 5.933814 3.775030 4.820352 19 H 1.079301 3.749683 5.512876 1.799093 4.411128 16 17 18 19 16 O 0.000000 17 O 2.614417 0.000000 18 H 4.231312 6.210653 0.000000 19 H 4.515444 5.622836 2.149198 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 -0.121744 -1.598279 1.186391 2 6 0 0.679652 -1.554104 0.053349 3 6 0 1.560071 -0.376663 -0.179492 4 6 0 1.051935 0.913833 0.359465 5 6 0 -0.205258 0.822276 1.130894 6 6 0 -0.571915 -0.375093 1.729660 7 1 0 3.087387 -1.455591 -1.210507 8 1 0 -0.515755 -2.538487 1.559144 9 1 0 0.884370 -2.453545 -0.530213 10 6 0 2.730892 -0.514499 -0.816227 11 6 0 1.676791 2.086486 0.175709 12 1 0 -0.622605 1.763033 1.495103 13 1 0 -1.305820 -0.386661 2.538140 14 1 0 1.315404 3.021524 0.575661 15 16 0 -1.398008 0.371943 -0.789011 16 8 0 -0.652522 -0.838740 -1.168162 17 8 0 -2.759145 0.486034 -0.366731 18 1 0 3.417808 0.302904 -0.986343 19 1 0 2.598123 2.193630 -0.376158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590198 0.9422216 0.8589765 ********************************************************************** 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 -- -1.17073 -1.10935 -1.07007 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74982 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60351 -0.58616 -0.54762 Alpha occ. eigenvalues -- -0.54386 -0.52824 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47357 -0.45719 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01500 0.01500 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16932 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353750 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008109 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349727 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996827 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854853 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327561 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828579 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853434 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838672 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810069 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624217 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628775 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838101 Mulliken charges: 1 1 C -0.353750 2 C 0.122878 3 C -0.008109 4 C 0.099453 5 C -0.349727 6 C 0.003173 7 H 0.158192 8 H 0.172591 9 H 0.145147 10 C -0.327561 11 C -0.400770 12 H 0.171421 13 H 0.146566 14 H 0.161328 15 S 1.189931 16 O -0.624217 17 O -0.628775 18 H 0.160330 19 H 0.161899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181159 2 C 0.268025 3 C -0.008109 4 C 0.099453 5 C -0.178307 6 C 0.149739 10 C -0.009039 11 C -0.077543 15 S 1.189931 16 O -0.624217 17 O -0.628775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4744 Y= 0.3392 Z= 0.0823 Tot= 2.4989 N-N= 3.477652694943D+02 E-N=-6.237581861652D+02 KE=-3.449012956964D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.0873078112,-1.6229003583,1. 1628391518|C,0.6852825535,-1.5494543697,0.0114569646|C,1.5525819708,-0 .361640023,-0.2179089974|C,1.0503721931,0.9137841299,0.3609981779|C,-0 .1866080285,0.7976944644,1.1612625659|C,-0.5310633403,-0.4144846087,1. 743176386|H,3.0600950123,-1.4084751453,-1.3093809974|H,-0.466281996,-2 .5733560421,1.5250456873|H,0.8807300075,-2.4349420279,-0.5961275955|C, 2.707948629,-0.4783090322,-0.8863179064|C,1.6634469802,2.094110013,0.1 869332405|H,-0.6003358663,1.7277693392,1.5557747109|H,-1.2444800402,-0 .4479958202,2.5691930988|H,1.3065874412,3.0180708205,0.6156571982|S,-1 .4241962959,0.3805318691,-0.7376422561|O,-0.6812027427,-0.8169554308,- 1.1610124003|O,-2.7750261848,0.4767842827,-0.2793564793|H,3.3855207088 ,0.3469666854,-1.0558962607|H,2.5700638096,2.2189362541,-0.3852152887| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=2.792e-009|RMSF= 1.269e-005|Dipole=0.9732091,0.1390315,0.0110664|PG=C01 [X(C8H8O2S1)]|| @ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:41:25 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0873078112,-1.6229003583,1.1628391518 C,0,0.6852825535,-1.5494543697,0.0114569646 C,0,1.5525819708,-0.361640023,-0.2179089974 C,0,1.0503721931,0.9137841299,0.3609981779 C,0,-0.1866080285,0.7976944644,1.1612625659 C,0,-0.5310633403,-0.4144846087,1.743176386 H,0,3.0600950123,-1.4084751453,-1.3093809974 H,0,-0.466281996,-2.5733560421,1.5250456873 H,0,0.8807300075,-2.4349420279,-0.5961275955 C,0,2.707948629,-0.4783090322,-0.8863179064 C,0,1.6634469802,2.094110013,0.1869332405 H,0,-0.6003358663,1.7277693392,1.5557747109 H,0,-1.2444800402,-0.4479958202,2.5691930988 H,0,1.3065874412,3.0180708205,0.6156571982 S,0,-1.4241962959,0.3805318691,-0.7376422561 O,0,-0.6812027427,-0.8169554308,-1.1610124003 O,0,-2.7750261848,0.4767842827,-0.2793564793 H,0,3.3855207088,0.3469666854,-1.0558962607 H,0,2.5700638096,2.2189362541,-0.3852152887 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.9438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0591 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1508 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1644 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6158 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2177 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.4086 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2095 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 90.914 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 95.4989 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.302 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.651 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0392 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2045 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3321 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4627 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2208 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.4851 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.8979 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8059 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3364 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.4018 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4458 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.5167 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0373 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4101 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.6747 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.6154 calculate D2E/DX2 analytically ! ! A29 A(2,16,15) 119.2143 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.3187 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.0416 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.9839 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -159.7358 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.9039 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) 104.9616 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.2072 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 172.0777 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -171.2454 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 1.0395 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.6326 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 148.3869 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 165.0832 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -15.8973 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) 68.4238 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) -112.5566 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) 51.4472 calculate D2E/DX2 analytically ! ! D18 D(3,2,16,15) -68.5845 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,15) 173.9669 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 4.1781 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -176.1131 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -174.804 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 4.9048 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.5429 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -178.2777 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5268 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.6526 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 23.6724 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -177.1431 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -156.0424 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 3.1422 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.2699 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,19) -0.0322 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 0.4212 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,19) 179.6589 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -26.9177 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 160.8807 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 174.6063 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 2.4048 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,2) -106.3192 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 -0.087308 -1.622900 1.162839 2 6 0 0.685283 -1.549454 0.011457 3 6 0 1.552582 -0.361640 -0.217909 4 6 0 1.050372 0.913784 0.360998 5 6 0 -0.186608 0.797694 1.161263 6 6 0 -0.531063 -0.414485 1.743176 7 1 0 3.060095 -1.408475 -1.309381 8 1 0 -0.466282 -2.573356 1.525046 9 1 0 0.880730 -2.434942 -0.596128 10 6 0 2.707949 -0.478309 -0.886318 11 6 0 1.663447 2.094110 0.186933 12 1 0 -0.600336 1.727769 1.555775 13 1 0 -1.244480 -0.447996 2.569193 14 1 0 1.306587 3.018071 0.615657 15 16 0 -1.424196 0.380532 -0.737642 16 8 0 -0.681203 -0.816955 -1.161012 17 8 0 -2.775026 0.476784 -0.279356 18 1 0 3.385521 0.346967 -1.055896 19 1 0 2.570064 2.218936 -0.385215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388514 0.000000 3 C 2.487264 1.488529 0.000000 4 C 2.893447 2.514560 1.487970 0.000000 5 C 2.422631 2.755241 2.504187 1.477843 0.000000 6 C 1.412083 2.401355 2.861857 2.485086 1.388039 7 H 4.007991 2.721070 2.135362 3.496004 4.638140 8 H 1.085440 2.159960 3.464880 3.976857 3.402137 9 H 2.165750 1.091534 2.212016 3.486952 3.831132 10 C 3.650013 2.458563 1.339871 2.498255 3.768186 11 C 4.222997 3.776660 2.491364 1.341391 2.460227 12 H 3.412416 3.844207 3.485203 2.194288 1.091719 13 H 2.167321 3.388098 3.949551 3.463656 2.157106 14 H 4.876573 4.649018 3.489669 2.135069 2.730822 15 S 3.068035 2.955655 3.111615 2.759503 2.304667 16 O 2.530325 1.943842 2.467093 2.882764 2.871355 17 O 3.703030 4.020442 4.408506 3.903165 2.979643 18 H 4.567680 3.467988 2.136354 2.789586 4.228363 19 H 4.921159 4.232082 2.778963 2.137690 3.465655 6 7 8 9 10 6 C 0.000000 7 H 4.816902 0.000000 8 H 2.170830 4.671858 0.000000 9 H 3.398198 2.512369 2.516540 0.000000 10 C 4.172471 1.080832 4.503292 2.692833 0.000000 11 C 3.678426 4.056807 5.302031 4.662418 2.976607 12 H 2.151551 5.607486 4.303324 4.914510 4.666406 13 H 1.091966 5.873263 2.492587 4.299271 5.250064 14 H 4.053480 5.135647 5.935833 5.602243 4.055171 15 S 2.753942 4.861718 3.842240 3.641374 4.223072 16 O 2.935786 3.790675 3.216526 2.318752 3.417087 17 O 3.149662 6.218022 4.229601 4.684341 5.598537 18 H 4.873833 1.803256 5.479592 3.771522 1.081176 19 H 4.591508 3.775225 5.986197 4.955493 2.746862 11 12 13 14 15 11 C 0.000000 12 H 2.670701 0.000000 13 H 4.538007 2.485134 0.000000 14 H 1.079285 2.486977 4.726295 0.000000 15 S 3.650306 2.784521 3.413783 4.030535 0.000000 16 O 3.973492 3.723318 3.790494 4.670684 1.471481 17 O 4.746916 3.108367 3.363335 4.890681 1.429696 18 H 2.750031 4.961300 5.933814 3.775030 4.820352 19 H 1.079301 3.749683 5.512876 1.799093 4.411128 16 17 18 19 16 O 0.000000 17 O 2.614417 0.000000 18 H 4.231312 6.210653 0.000000 19 H 4.515444 5.622836 2.149198 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 -0.121744 -1.598279 1.186391 2 6 0 0.679652 -1.554104 0.053349 3 6 0 1.560071 -0.376663 -0.179492 4 6 0 1.051935 0.913833 0.359465 5 6 0 -0.205258 0.822276 1.130894 6 6 0 -0.571915 -0.375093 1.729660 7 1 0 3.087387 -1.455591 -1.210507 8 1 0 -0.515755 -2.538487 1.559144 9 1 0 0.884370 -2.453545 -0.530213 10 6 0 2.730892 -0.514499 -0.816227 11 6 0 1.676791 2.086486 0.175709 12 1 0 -0.622605 1.763033 1.495103 13 1 0 -1.305820 -0.386661 2.538140 14 1 0 1.315404 3.021524 0.575661 15 16 0 -1.398008 0.371943 -0.789011 16 8 0 -0.652522 -0.838740 -1.168162 17 8 0 -2.759145 0.486034 -0.366731 18 1 0 3.417808 0.302904 -0.986343 19 1 0 2.598123 2.193630 -0.376158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590198 0.9422216 0.8589765 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 347.7652694943 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\dk1814\Desktop\TS\Exercise 3\otherendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644064301065E-02 A.U. after 2 cycles NFock= 1 Conv=0.22D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10935 -1.07007 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74982 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60351 -0.58616 -0.54762 Alpha occ. eigenvalues -- -0.54386 -0.52824 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47357 -0.45719 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01500 0.01500 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16932 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353750 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008109 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349727 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996827 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854853 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327561 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828579 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853434 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838672 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810069 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624217 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628775 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838101 Mulliken charges: 1 1 C -0.353750 2 C 0.122878 3 C -0.008109 4 C 0.099453 5 C -0.349727 6 C 0.003173 7 H 0.158192 8 H 0.172591 9 H 0.145147 10 C -0.327561 11 C -0.400770 12 H 0.171421 13 H 0.146566 14 H 0.161328 15 S 1.189931 16 O -0.624217 17 O -0.628775 18 H 0.160330 19 H 0.161899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181159 2 C 0.268025 3 C -0.008109 4 C 0.099453 5 C -0.178307 6 C 0.149739 10 C -0.009039 11 C -0.077543 15 S 1.189931 16 O -0.624217 17 O -0.628775 APT charges: 1 1 C -0.744535 2 C 0.339068 3 C -0.023582 4 C 0.219195 5 C -0.612443 6 C 0.309534 7 H 0.215832 8 H 0.217055 9 H 0.145213 10 C -0.397894 11 C -0.519286 12 H 0.185979 13 H 0.163273 14 H 0.218237 15 S 1.275701 16 O -0.566432 17 O -0.762039 18 H 0.166714 19 H 0.170381 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527479 2 C 0.484281 3 C -0.023582 4 C 0.219195 5 C -0.426465 6 C 0.472807 10 C -0.015347 11 C -0.130669 15 S 1.275701 16 O -0.566432 17 O -0.762039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4744 Y= 0.3392 Z= 0.0823 Tot= 2.4989 N-N= 3.477652694943D+02 E-N=-6.237581861657D+02 KE=-3.449012956932D+01 Exact polarizability: 120.746 -11.418 119.323 -18.427 3.478 76.840 Approx polarizability: 95.249 -15.577 98.088 -20.916 3.370 65.969 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 --- -453.6050 -1.6416 -1.2526 -0.3276 0.2328 0.4343 Low frequencies --- 0.7263 57.3801 91.8979 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2603643 41.3821688 34.4070739 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 -- -453.6050 57.3801 91.8979 Red. masses -- 9.1983 3.7857 7.4138 Frc consts -- 1.1151 0.0073 0.0369 IR Inten -- 35.5778 0.1064 6.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 -0.10 0.11 -0.06 2 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 -0.03 0.05 -0.01 3 6 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 -0.01 0.01 4 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 0.10 0.02 -0.01 5 6 0.20 0.01 0.32 0.04 -0.04 0.03 0.03 0.11 -0.11 6 6 0.00 0.08 0.01 0.03 -0.06 -0.01 -0.06 0.15 -0.10 7 1 0.04 0.02 0.03 0.21 -0.08 0.35 0.01 -0.12 0.08 8 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 -0.18 0.14 -0.07 9 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 -0.07 0.03 0.00 10 6 0.00 0.02 -0.02 0.16 -0.07 0.27 0.06 -0.09 0.06 11 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 0.25 -0.04 0.13 12 1 0.11 0.04 0.14 0.07 -0.05 0.09 0.06 0.15 -0.15 13 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 -0.10 0.20 -0.13 14 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 0.32 -0.02 0.13 15 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 -0.11 0.01 0.00 16 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 0.16 -0.13 17 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 -0.09 -0.41 0.20 18 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 0.11 -0.13 0.07 19 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 0.33 -0.12 0.24 4 5 6 A A A Frequencies -- 145.7853 175.9217 223.0609 Red. masses -- 6.3127 10.7388 5.6720 Frc consts -- 0.0790 0.1958 0.1663 IR Inten -- 4.2297 6.3324 16.4757 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 2 6 0.06 0.04 -0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 3 6 0.06 0.04 -0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 4 6 0.04 0.03 -0.05 0.06 -0.03 0.00 0.04 0.09 0.09 5 6 -0.01 0.01 -0.14 0.11 -0.02 0.10 0.19 0.08 0.29 6 6 0.07 0.01 -0.09 0.20 -0.02 0.14 0.10 0.05 0.13 7 1 0.26 0.03 0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 8 1 0.19 0.01 -0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 9 1 0.06 0.05 -0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 10 6 0.19 0.03 0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 11 6 0.15 0.01 0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 12 1 -0.07 0.01 -0.19 0.16 -0.02 0.15 0.23 0.07 0.35 13 1 0.08 0.00 -0.08 0.33 -0.04 0.25 0.19 0.02 0.21 14 1 0.16 -0.01 0.23 0.16 -0.04 0.02 0.18 0.07 0.11 15 16 -0.14 -0.10 -0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 16 8 -0.23 -0.17 0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 17 8 -0.09 0.22 0.04 -0.35 -0.12 -0.55 0.06 -0.06 -0.05 18 1 0.24 0.02 0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 19 1 0.23 0.01 0.30 0.08 -0.08 -0.05 -0.06 0.05 -0.19 7 8 9 A A A Frequencies -- 261.7796 307.3575 329.3011 Red. masses -- 4.4650 12.7411 2.6944 Frc consts -- 0.1803 0.7092 0.1721 IR Inten -- 0.1886 57.5204 7.5024 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 3 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 4 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 5 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 6 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 7 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.36 -0.03 8 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 9 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 10 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 11 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 12 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 13 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 14 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.18 15 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 16 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 17 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 18 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 19 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 10 11 12 A A A Frequencies -- 340.1930 402.0546 429.1061 Red. masses -- 11.7642 2.5726 3.0363 Frc consts -- 0.8022 0.2450 0.3294 IR Inten -- 81.9897 0.1827 7.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.01 0.14 -0.06 0.03 0.03 0.03 0.03 2 6 0.01 -0.08 0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 3 6 -0.16 -0.01 -0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 4 6 -0.15 0.03 -0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 5 6 -0.13 0.06 -0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 6 6 0.03 0.09 0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 7 1 0.19 0.04 0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 8 1 -0.04 0.10 0.07 0.36 -0.11 0.13 0.05 0.01 0.02 9 1 0.02 -0.11 0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 10 6 -0.02 0.05 0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 11 6 0.03 -0.03 0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 1 -0.12 0.09 -0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 13 1 0.17 0.11 0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 14 1 0.13 -0.04 0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 15 16 0.19 -0.09 0.37 0.01 -0.01 0.02 0.00 0.00 0.01 16 8 -0.13 0.00 -0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 17 8 0.04 0.01 -0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 18 1 -0.12 0.13 0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 19 1 0.09 -0.06 0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 13 14 15 A A A Frequencies -- 454.9182 492.4463 550.1846 Red. masses -- 2.7990 3.6317 3.5549 Frc consts -- 0.3413 0.5189 0.6340 IR Inten -- 7.2955 3.6379 2.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 -0.10 -0.07 0.14 2 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 -0.09 0.18 0.11 3 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 0.09 0.06 -0.03 4 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 0.08 0.04 -0.04 5 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 0.05 -0.20 -0.06 6 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 -0.11 -0.11 0.12 7 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 0.27 -0.06 0.32 8 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 -0.15 0.02 9 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 -0.12 0.18 0.07 10 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 0.10 0.03 -0.04 11 6 0.08 0.08 -0.01 0.02 0.16 0.00 0.07 0.06 -0.03 12 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 0.04 -0.19 -0.08 13 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 -0.14 0.05 0.08 14 1 0.07 0.15 -0.19 -0.16 0.05 0.11 0.26 0.01 0.26 15 16 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 16 8 0.01 0.00 0.04 0.02 0.02 -0.03 -0.04 -0.02 -0.10 17 8 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 18 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 -0.07 0.09 -0.40 19 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 -0.11 0.11 -0.33 16 17 18 A A A Frequencies -- 599.2439 604.6248 721.5847 Red. masses -- 1.1494 1.4050 3.4746 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5051 4.0206 4.1310 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.05 0.03 -0.03 0.03 -0.04 0.05 2 6 -0.04 0.02 -0.03 -0.01 -0.03 -0.06 -0.05 0.05 -0.01 3 6 0.01 -0.01 0.00 0.02 -0.04 0.09 0.16 -0.05 0.26 4 6 -0.02 0.00 -0.04 0.02 -0.02 0.08 -0.18 0.03 -0.26 5 6 0.04 0.00 0.06 -0.02 0.06 0.00 0.03 0.05 0.06 6 6 -0.04 -0.01 -0.02 0.04 0.03 -0.04 0.00 0.00 -0.07 7 1 0.18 -0.06 0.30 0.22 -0.11 0.47 -0.21 0.08 -0.41 8 1 0.11 -0.02 0.07 0.03 0.05 0.01 0.06 -0.04 0.08 9 1 -0.08 0.03 -0.06 -0.10 0.02 -0.16 -0.25 0.17 -0.26 10 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 -0.04 11 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.03 0.03 12 1 0.12 0.00 0.14 -0.08 0.06 -0.08 0.23 0.03 0.33 13 1 -0.09 -0.02 -0.07 0.01 -0.02 -0.06 -0.04 0.00 -0.10 14 1 -0.30 0.08 -0.45 0.12 -0.06 0.24 0.21 -0.10 0.39 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.16 0.08 -0.30 -0.32 0.12 -0.54 0.07 -0.03 0.03 19 1 0.31 -0.08 0.51 -0.22 0.04 -0.30 -0.04 -0.01 -0.02 19 20 21 A A A Frequencies -- 783.7408 824.2719 840.9464 Red. masses -- 1.3366 5.2217 3.0409 Frc consts -- 0.4837 2.0903 1.2670 IR Inten -- 115.7057 0.1216 1.2003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 2 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 3 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 4 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 5 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 6 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 7 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 8 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 9 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 10 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 11 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 12 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 13 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 14 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 15 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 0.03 -0.07 -0.06 0.00 0.00 0.02 0.01 -0.01 0.00 17 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 19 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 22 23 24 A A A Frequencies -- 863.5737 920.2501 945.9441 Red. masses -- 2.6207 1.4089 1.5571 Frc consts -- 1.1515 0.7030 0.8209 IR Inten -- 4.6626 4.4311 7.6781 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 2 6 0.01 -0.04 -0.01 0.03 0.00 0.02 -0.01 0.14 0.02 3 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 4 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 6 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 7 1 0.07 0.02 -0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 8 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 9 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 10 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 11 6 0.00 0.03 0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 12 1 0.05 -0.01 0.18 0.47 -0.01 0.55 -0.16 0.01 -0.05 13 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 14 1 0.05 0.06 -0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 15 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 17 8 -0.14 0.03 0.04 0.03 0.00 -0.01 0.01 0.00 0.00 18 1 -0.02 0.02 0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 19 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 25 26 27 A A A Frequencies -- 950.0861 981.8065 988.0834 Red. masses -- 1.5578 1.6262 1.5647 Frc consts -- 0.8285 0.9236 0.9001 IR Inten -- 3.4846 13.5086 44.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 2 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 4 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 6 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 7 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 8 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 9 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 10 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 11 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 12 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.29 13 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 14 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 15 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 16 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 17 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 18 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 19 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 28 29 30 A A A Frequencies -- 1026.0055 1039.1636 1137.2944 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1923 115.9014 13.2667 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.05 3 6 0.01 -0.01 0.02 0.02 -0.01 0.05 0.00 0.02 0.00 4 6 -0.03 0.01 -0.05 0.01 0.00 0.01 0.03 -0.03 -0.02 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 7 1 0.09 -0.04 0.18 0.30 -0.13 0.58 0.04 0.02 -0.02 8 1 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.07 -0.22 -0.16 9 1 0.03 0.00 0.01 0.06 -0.01 0.03 0.48 0.25 -0.33 10 6 -0.02 0.01 -0.05 -0.07 0.03 -0.14 0.00 -0.01 0.00 11 6 0.08 -0.02 0.14 -0.02 0.01 -0.04 -0.01 0.02 0.01 12 1 -0.06 0.00 -0.08 0.02 0.00 0.03 0.42 0.39 -0.29 13 1 0.03 0.01 0.03 -0.01 0.00 -0.01 -0.10 0.14 0.06 14 1 -0.33 0.11 -0.56 0.11 -0.03 0.18 0.07 0.06 -0.03 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.04 0.18 0.30 -0.13 0.57 0.00 0.00 -0.01 19 1 -0.34 0.08 -0.55 0.11 -0.03 0.17 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 1146.7157 1160.5441 1182.5626 Red. masses -- 1.4847 11.1878 1.0784 Frc consts -- 1.1502 8.8781 0.8885 IR Inten -- 40.8931 200.9217 2.6786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 3 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 4 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 5 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 6 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 7 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 8 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 9 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 10 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 11 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 13 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 14 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 15 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 17 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 18 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 19 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1244.5058 1305.5544 1328.9102 Red. masses -- 1.3882 1.3338 1.2450 Frc consts -- 1.2668 1.3394 1.2954 IR Inten -- 0.3003 15.3422 17.5475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 2 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 3 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 4 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 5 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 6 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 7 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 8 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 9 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 10 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 11 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 12 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 13 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 14 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 19 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 37 38 39 A A A Frequencies -- 1344.2617 1371.2590 1435.2219 Red. masses -- 1.3858 2.4108 4.2102 Frc consts -- 1.4754 2.6709 5.1096 IR Inten -- 5.1562 31.9611 6.5466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 3 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 4 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 5 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 6 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 7 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 8 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 9 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 10 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 11 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 12 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 13 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 14 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 19 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 40 41 42 A A A Frequencies -- 1499.9478 1604.8829 1763.8649 Red. masses -- 10.2211 8.7240 9.9428 Frc consts -- 13.5487 13.2390 18.2259 IR Inten -- 258.6840 48.8474 7.6945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 2 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 5 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 6 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 7 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.08 0.09 0.05 8 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 9 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 10 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 11 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 12 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 13 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 14 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 15 16 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.08 -0.10 0.02 19 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 43 44 45 A A A Frequencies -- 1768.2024 2723.4155 2729.5732 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0618 4.7830 4.8046 IR Inten -- 7.0568 37.1457 41.5651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 8 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 10 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 0.01 0.00 11 6 0.12 0.22 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 12 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 13 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 14 1 -0.08 0.10 0.07 -0.02 0.06 0.02 -0.19 0.60 0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 -0.21 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 19 1 0.12 0.01 -0.07 -0.06 -0.01 0.04 -0.61 -0.12 0.35 46 47 48 A A A Frequencies -- 2736.1607 2739.2762 2750.0823 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6001 34.8278 135.0911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 7 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 9 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 13 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 14 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 19 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 49 50 51 A A A Frequencies -- 2769.2455 2780.2958 2790.1351 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5092 217.4985 151.8367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 8 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 9 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 10 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 12 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 13 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 14 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 19 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.612731915.410552101.03669 X 0.99861 0.02359 -0.04717 Y -0.02257 0.99950 0.02196 Z 0.04767 -0.02086 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55902 0.94222 0.85898 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.1 (Joules/Mol) 82.43286 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.22 209.75 253.11 320.93 (Kelvin) 376.64 442.22 473.79 489.46 578.47 617.39 654.52 708.52 791.59 862.18 869.92 1038.20 1127.63 1185.94 1209.93 1242.49 1324.03 1361.00 1366.96 1412.60 1421.63 1476.19 1495.12 1636.31 1649.87 1669.76 1701.44 1790.56 1878.40 1912.00 1934.09 1972.93 2064.96 2158.09 2309.07 2537.80 2544.05 3918.38 3927.24 3936.72 3941.20 3956.75 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.776 27.529 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.371 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103110D-43 -43.986698 -101.283114 Total V=0 0.273487D+17 16.436936 37.847444 Vib (Bot) 0.155888D-57 -57.807187 -133.105968 Vib (Bot) 1 0.359993D+01 0.556294 1.280915 Vib (Bot) 2 0.223657D+01 0.349583 0.804945 Vib (Bot) 3 0.139254D+01 0.143809 0.331132 Vib (Bot) 4 0.114329D+01 0.058158 0.133914 Vib (Bot) 5 0.885626D+00 -0.052750 -0.121461 Vib (Bot) 6 0.741315D+00 -0.129997 -0.299329 Vib (Bot) 7 0.616162D+00 -0.210305 -0.484246 Vib (Bot) 8 0.567646D+00 -0.245922 -0.566257 Vib (Bot) 9 0.545756D+00 -0.263001 -0.605583 Vib (Bot) 10 0.442646D+00 -0.353943 -0.814984 Vib (Bot) 11 0.406334D+00 -0.391117 -0.900581 Vib (Bot) 12 0.375454D+00 -0.425443 -0.979618 Vib (Bot) 13 0.335979D+00 -0.473688 -1.090706 Vib (Bot) 14 0.285186D+00 -0.544872 -1.254615 Vib (Bot) 15 0.249374D+00 -0.603149 -1.388801 Vib (Bot) 16 0.245787D+00 -0.609441 -1.403289 Vib (V=0) 0.413472D+03 2.616446 6.024590 Vib (V=0) 1 0.413449D+01 0.616422 1.419364 Vib (V=0) 2 0.279178D+01 0.445881 1.026680 Vib (V=0) 3 0.197959D+01 0.296575 0.682888 Vib (V=0) 4 0.174785D+01 0.242504 0.558385 Vib (V=0) 5 0.151702D+01 0.180992 0.416749 Vib (V=0) 6 0.139417D+01 0.144317 0.332303 Vib (V=0) 7 0.129351D+01 0.111769 0.257358 Vib (V=0) 8 0.125645D+01 0.099147 0.228293 Vib (V=0) 9 0.124017D+01 0.093481 0.215247 Vib (V=0) 10 0.116778D+01 0.067363 0.155108 Vib (V=0) 11 0.114429D+01 0.058535 0.134783 Vib (V=0) 12 0.112527D+01 0.051258 0.118025 Vib (V=0) 13 0.110240D+01 0.042338 0.097487 Vib (V=0) 14 0.107561D+01 0.031656 0.072891 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772638D+06 5.887976 13.557565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002103 0.000011909 0.000024160 2 6 -0.000014527 0.000017488 -0.000024820 3 6 -0.000004892 0.000001524 -0.000009478 4 6 -0.000003523 -0.000006453 -0.000015702 5 6 0.000035053 0.000014744 0.000027045 6 6 -0.000013876 -0.000043645 0.000002610 7 1 -0.000000806 0.000000442 -0.000001649 8 1 0.000001301 0.000000204 0.000004150 9 1 0.000004194 -0.000004278 0.000006652 10 6 0.000002091 -0.000000958 0.000002255 11 6 -0.000000187 0.000000082 0.000001522 12 1 -0.000010268 0.000002957 -0.000011249 13 1 -0.000004608 -0.000001542 -0.000003164 14 1 -0.000000171 0.000000384 -0.000000118 15 16 -0.000011663 0.000027806 -0.000006223 16 8 0.000026260 -0.000022668 0.000003016 17 8 -0.000007638 0.000002057 0.000000615 18 1 0.000001172 -0.000000544 0.000001194 19 1 -0.000000014 0.000000491 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043645 RMS 0.000012690 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041805 RMS 0.000009077 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 --- -0.06423 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01947 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04655 Eigenvalues --- 0.06078 0.07778 0.07991 0.08516 0.08589 Eigenvalues --- 0.09252 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18473 0.22915 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27184 0.27652 0.27936 0.28115 Eigenvalues --- 0.28718 0.36839 0.37731 0.39066 0.45016 Eigenvalues --- 0.49934 0.53987 0.61823 0.75673 0.76881 Eigenvalues --- 0.83813 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D37 1 0.77734 -0.21981 0.18902 -0.18259 0.16066 R2 R11 D1 R1 D11 1 0.15880 -0.15197 -0.14974 -0.14619 0.14246 Angle between quadratic step and forces= 66.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023092 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 0.00002 0.00000 0.00002 0.00002 2.62393 R2 2.66845 -0.00002 0.00000 -0.00002 -0.00002 2.66843 R3 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 -0.00001 0.00000 0.00000 0.00000 2.81291 R5 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R6 3.67333 0.00000 0.00000 -0.00028 -0.00028 3.67305 R7 2.81186 0.00000 0.00000 -0.00001 -0.00001 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79272 0.00001 0.00000 -0.00002 -0.00002 2.79270 R10 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R11 2.62301 0.00002 0.00000 -0.00001 -0.00001 2.62300 R12 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78070 0.00003 0.00000 0.00003 0.00003 2.78073 R19 2.70173 0.00001 0.00000 -0.00002 -0.00002 2.70171 A1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A2 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A3 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.08769 0.00001 0.00000 0.00001 0.00001 2.08770 A5 2.11565 -0.00001 0.00000 -0.00008 -0.00008 2.11557 A6 1.70010 0.00002 0.00000 0.00015 0.00015 1.70025 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58675 -0.00002 0.00000 -0.00003 -0.00003 1.58672 A9 1.66677 0.00000 0.00000 0.00013 0.00013 1.66690 A10 2.01240 -0.00001 0.00000 -0.00002 -0.00002 2.01237 A11 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A12 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A13 2.01070 0.00000 0.00000 0.00003 0.00003 2.01072 A14 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A15 2.11992 0.00000 0.00000 -0.00002 -0.00002 2.11991 A16 2.09825 0.00001 0.00000 0.00013 0.00013 2.09838 A17 2.03305 0.00000 0.00000 0.00005 0.00005 2.03309 A18 2.09261 0.00000 0.00000 0.00007 0.00007 2.09269 A19 2.09101 -0.00001 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10141 0.00001 0.00000 0.00001 0.00001 2.10142 A22 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24476 0.00000 0.00000 0.00010 0.00010 2.24486 A29 2.08068 0.00004 0.00000 0.00009 0.00009 2.08077 D1 0.51171 0.00000 0.00000 0.00019 0.00019 0.51189 D2 -2.91543 0.00000 0.00000 -0.00011 -0.00011 -2.91553 D3 -1.15164 0.00001 0.00000 0.00013 0.00013 -1.15151 D4 -2.78791 0.00000 0.00000 0.00014 0.00014 -2.78777 D5 0.06814 -0.00001 0.00000 -0.00015 -0.00015 0.06798 D6 1.83192 0.00000 0.00000 0.00008 0.00008 1.83201 D7 -0.00362 0.00000 0.00000 -0.00044 -0.00044 -0.00406 D8 3.00332 0.00000 0.00000 -0.00037 -0.00037 3.00296 D9 -2.98880 0.00000 0.00000 -0.00040 -0.00040 -2.98920 D10 0.01814 0.00000 0.00000 -0.00032 -0.00032 0.01782 D11 -0.53464 0.00000 0.00000 -0.00005 -0.00005 -0.53469 D12 2.58984 -0.00001 0.00000 -0.00018 -0.00018 2.58967 D13 2.88124 0.00001 0.00000 0.00024 0.00024 2.88149 D14 -0.27746 0.00000 0.00000 0.00012 0.00012 -0.27734 D15 1.19422 0.00002 0.00000 0.00010 0.00010 1.19432 D16 -1.96448 0.00001 0.00000 -0.00002 -0.00002 -1.96450 D17 0.89792 0.00001 0.00000 0.00021 0.00021 0.89814 D18 -1.19702 0.00000 0.00000 0.00019 0.00019 -1.19683 D19 3.03629 0.00000 0.00000 0.00019 0.00019 3.03648 D20 0.07292 0.00001 0.00000 0.00017 0.00017 0.07309 D21 -3.07375 0.00000 0.00000 0.00019 0.00019 -3.07357 D22 -3.05091 0.00001 0.00000 0.00030 0.00030 -3.05061 D23 0.08560 0.00001 0.00000 0.00031 0.00031 0.08592 D24 0.02693 0.00000 0.00000 0.00016 0.00016 0.02709 D25 -3.11153 0.00000 0.00000 0.00015 0.00015 -3.11138 D26 -3.13333 0.00000 0.00000 0.00003 0.00003 -3.13331 D27 0.01139 0.00000 0.00000 0.00001 0.00001 0.01140 D28 0.41316 -0.00001 0.00000 -0.00041 -0.00041 0.41275 D29 -3.09173 0.00001 0.00000 0.00033 0.00033 -3.09140 D30 -2.72345 0.00000 0.00000 -0.00043 -0.00043 -2.72388 D31 0.05484 0.00001 0.00000 0.00031 0.00031 0.05515 D32 -3.12885 0.00000 0.00000 0.00003 0.00003 -3.12882 D33 -0.00056 0.00000 0.00000 0.00005 0.00005 -0.00051 D34 0.00735 0.00000 0.00000 0.00005 0.00005 0.00740 D35 3.13564 0.00000 0.00000 0.00007 0.00007 3.13571 D36 -0.46980 0.00001 0.00000 0.00057 0.00057 -0.46924 D37 2.80790 0.00001 0.00000 0.00049 0.00049 2.80839 D38 3.04746 -0.00001 0.00000 -0.00019 -0.00019 3.04726 D39 0.04197 -0.00001 0.00000 -0.00027 -0.00027 0.04170 D40 -1.85562 0.00000 0.00000 -0.00025 -0.00025 -1.85587 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.825143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,16) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0591 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1508 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1644 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6158 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2177 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.4086 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2095 -DE/DX = 0.0 ! ! A8 A(3,2,16) 90.914 -DE/DX = 0.0 ! ! A9 A(9,2,16) 95.4989 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.302 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.651 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0392 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2045 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3321 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4627 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2208 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4851 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.8979 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8059 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3364 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4018 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4458 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.5167 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0373 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4101 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.6747 -DE/DX = 0.0 ! ! A27 A(14,11,19) 112.9114 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6154 -DE/DX = 0.0 ! ! A29 A(2,16,15) 119.2143 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3187 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.0416 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.9839 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.7358 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.9039 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 104.9616 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2072 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 172.0777 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.2454 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 1.0395 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6326 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 148.3869 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.0832 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.8973 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) 68.4238 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) -112.5566 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) 51.4472 -DE/DX = 0.0 ! ! D18 D(3,2,16,15) -68.5845 -DE/DX = 0.0 ! ! D19 D(9,2,16,15) 173.9669 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.1781 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -176.1131 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -174.804 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 4.9048 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.5429 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -178.2777 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5268 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.6526 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6724 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -177.1431 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -156.0424 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 3.1422 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.2699 -DE/DX = 0.0 ! ! D33 D(3,4,11,19) -0.0322 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 0.4212 -DE/DX = 0.0 ! ! D35 D(5,4,11,19) 179.6589 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.9177 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 160.8807 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.6063 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 2.4048 -DE/DX = 0.0 ! ! D40 D(17,15,16,2) -106.3192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.0873078112,-1.6229003583,1.1628391518|C,0 .6852825535,-1.5494543697,0.0114569646|C,1.5525819708,-0.361640023,-0. 2179089974|C,1.0503721931,0.9137841299,0.3609981779|C,-0.1866080285,0. 7976944644,1.1612625659|C,-0.5310633403,-0.4144846087,1.743176386|H,3. 0600950123,-1.4084751453,-1.3093809974|H,-0.466281996,-2.5733560421,1. 5250456873|H,0.8807300075,-2.4349420279,-0.5961275955|C,2.707948629,-0 .4783090322,-0.8863179064|C,1.6634469802,2.094110013,0.1869332405|H,-0 .6003358663,1.7277693392,1.5557747109|H,-1.2444800402,-0.4479958202,2. 5691930988|H,1.3065874412,3.0180708205,0.6156571982|S,-1.4241962959,0. 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:41:31 2017.