Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10100. 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 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\EXO PM6-3.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 -0.60241 -1.10761 1.09628 C 0.60117 -0.63245 0.63925 C 0.866 0.79493 0.52619 C -0.09439 1.71741 0.87394 H 1.40315 -2.61482 0.20019 H -1.23508 -0.55897 1.78342 C 1.60418 -1.54892 0.10288 C 2.09565 1.21944 -0.12792 H -0.00864 2.76355 0.6015 C 3.00042 0.32317 -0.59178 C 2.7458 -1.09562 -0.46904 H 2.26505 2.29291 -0.21892 H 3.92855 0.63658 -1.06385 H 3.50177 -1.78103 -0.85243 S -1.9877 -0.1551 -0.61653 O -3.25433 -0.64984 -0.18461 O -1.44841 1.19531 -0.51033 H -0.88676 1.5195 1.58777 H -0.84148 -2.16207 1.08743 Add virtual bond connecting atoms O17 and C4 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3723 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0813 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4561 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4607 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3763 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4561 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,17) 2.0055 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.089 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3549 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3554 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4467 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4268 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.458 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.2384 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.9279 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 111.7143 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6531 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4831 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.4924 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6964 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.311 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.4904 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 121.8659 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 97.0206 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 123.623 calculate D2E/DX2 analytically ! ! A13 A(9,4,17) 97.5344 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.5225 calculate D2E/DX2 analytically ! ! A15 A(17,4,18) 85.0398 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.0338 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.5776 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3783 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6478 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.106 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.2422 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.1318 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.8526 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 118.0155 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.8112 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.4947 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.6941 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8654 calculate D2E/DX2 analytically ! ! A29 A(4,17,15) 122.7604 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 159.1721 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 173.6346 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 0.8068 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.2097 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -172.1201 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 172.8236 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.9133 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -7.4675 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.6904 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.4136 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.5715 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.4717 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -63.0505 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 25.6472 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 5.2621 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,17) 108.6834 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -162.619 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.8619 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.8561 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -173.7895 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 6.9285 calculate D2E/DX2 analytically ! ! D23 D(3,4,17,15) 57.5989 calculate D2E/DX2 analytically ! ! D24 D(9,4,17,15) -178.839 calculate D2E/DX2 analytically ! ! D25 D(18,4,17,15) -65.7213 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.1964 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 178.8618 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) -179.9883 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) 0.0699 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 1.2927 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -178.8177 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) -179.4549 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) 0.4347 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) 0.2618 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) -179.7943 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) -179.632 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) 0.3119 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,4) 102.4475 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 -0.602411 -1.107607 1.096278 2 6 0 0.601170 -0.632447 0.639253 3 6 0 0.865999 0.794933 0.526192 4 6 0 -0.094387 1.717410 0.873943 5 1 0 1.403153 -2.614816 0.200190 6 1 0 -1.235083 -0.558972 1.783420 7 6 0 1.604183 -1.548916 0.102877 8 6 0 2.095653 1.219438 -0.127922 9 1 0 -0.008637 2.763553 0.601503 10 6 0 3.000424 0.323171 -0.591781 11 6 0 2.745796 -1.095624 -0.469043 12 1 0 2.265050 2.292912 -0.218921 13 1 0 3.928551 0.636578 -1.063852 14 1 0 3.501765 -1.781031 -0.852430 15 16 0 -1.987701 -0.155097 -0.616526 16 8 0 -3.254330 -0.649836 -0.184607 17 8 0 -1.448409 1.195305 -0.510328 18 1 0 -0.886762 1.519497 1.587771 19 1 0 -0.841475 -2.162071 1.087427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372318 0.000000 3 C 2.469997 1.456136 0.000000 4 C 2.878931 2.461850 1.376312 0.000000 5 H 2.664008 2.183057 3.467160 4.633007 0.000000 6 H 1.083254 2.164796 2.797897 2.703748 3.700460 7 C 2.459808 1.460702 2.493540 3.761458 1.089048 8 C 3.767407 2.500303 1.456063 2.459265 3.910079 9 H 3.947562 3.450523 2.155487 1.084432 5.575039 10 C 4.228131 2.860956 2.455238 3.697310 3.436606 11 C 3.696061 2.458104 2.845757 4.217038 2.135066 12 H 4.638492 3.473138 2.180935 2.663174 5.000431 13 H 5.313940 3.947462 3.454351 4.594266 4.306623 14 H 4.592954 3.458007 3.934902 5.305823 2.491461 15 S 2.400000 2.916693 3.217447 3.051626 4.267919 16 O 2.980419 3.942579 4.423766 4.087740 5.069651 17 O 2.932627 2.977077 2.567325 2.005536 4.811784 18 H 2.687768 2.782893 2.173503 1.084702 4.925610 19 H 1.081260 2.149845 3.460394 3.956525 2.455712 6 7 8 9 10 6 H 0.000000 7 C 3.444655 0.000000 8 C 4.231994 2.821098 0.000000 9 H 3.733667 4.631113 2.710053 0.000000 10 C 4.935512 2.436544 1.355386 4.053867 0.000000 11 C 4.605321 1.354934 2.428695 4.860681 1.446679 12 H 4.938982 3.911514 1.090561 2.462570 2.135341 13 H 6.016595 3.397106 2.138973 4.774817 1.087426 14 H 5.556875 2.137126 3.391884 5.923689 2.178749 15 S 2.547408 3.919426 4.336111 3.730792 5.011062 16 O 2.821125 4.949358 5.667426 4.775324 6.343066 17 O 2.895561 4.150312 3.564715 2.401773 4.534244 18 H 2.116516 4.221952 3.453757 1.814250 4.614310 19 H 1.791441 2.706758 4.640948 5.019115 4.874049 11 12 13 14 15 11 C 0.000000 12 H 3.431596 0.000000 13 H 2.180191 2.494912 0.000000 14 H 1.090072 4.304394 2.464078 0.000000 15 S 4.828285 4.923081 5.985724 5.730057 0.000000 16 O 6.023383 6.254958 7.349946 6.882616 1.426769 17 O 4.779269 3.883225 5.434176 5.786176 1.457978 18 H 4.925933 3.714327 5.567575 6.008930 2.979137 19 H 4.053199 5.586047 5.934104 4.771999 2.871452 16 17 18 19 16 O 0.000000 17 O 2.602305 0.000000 18 H 3.667793 2.196034 0.000000 19 H 3.118781 3.767382 3.715688 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 -0.602411 -1.107607 1.096278 2 6 0 0.601170 -0.632447 0.639253 3 6 0 0.865999 0.794933 0.526192 4 6 0 -0.094387 1.717410 0.873943 5 1 0 1.403153 -2.614816 0.200190 6 1 0 -1.235083 -0.558972 1.783420 7 6 0 1.604183 -1.548916 0.102877 8 6 0 2.095653 1.219438 -0.127922 9 1 0 -0.008637 2.763553 0.601503 10 6 0 3.000424 0.323171 -0.591781 11 6 0 2.745796 -1.095624 -0.469043 12 1 0 2.265050 2.292912 -0.218921 13 1 0 3.928551 0.636579 -1.063852 14 1 0 3.501765 -1.781030 -0.852430 15 16 0 -1.987701 -0.155097 -0.616526 16 8 0 -3.254330 -0.649836 -0.184607 17 8 0 -1.448409 1.195305 -0.510328 18 1 0 -0.886762 1.519497 1.587771 19 1 0 -0.841475 -2.162071 1.087427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147869 0.6904672 0.5923850 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4406150993 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) = -0.355463373631E-02 A.U. after 22 cycles NFock= 21 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=6.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.48D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.05D-07 Max=6.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.64D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.43D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.13D-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 -- -1.17044 -1.10101 -1.08270 -1.01659 -0.99022 Alpha occ. eigenvalues -- -0.90391 -0.84754 -0.77474 -0.75048 -0.71700 Alpha occ. eigenvalues -- -0.63542 -0.61218 -0.59183 -0.56553 -0.54692 Alpha occ. eigenvalues -- -0.54127 -0.52941 -0.51827 -0.51244 -0.49642 Alpha occ. eigenvalues -- -0.48087 -0.45680 -0.44748 -0.43497 -0.42971 Alpha occ. eigenvalues -- -0.39929 -0.37770 -0.34508 -0.31043 Alpha virt. eigenvalues -- -0.03523 -0.01737 0.02055 0.03129 0.04155 Alpha virt. eigenvalues -- 0.08921 0.10002 0.14098 0.14232 0.15915 Alpha virt. eigenvalues -- 0.16789 0.18102 0.18665 0.19130 0.20457 Alpha virt. eigenvalues -- 0.20631 0.20971 0.21163 0.21432 0.22154 Alpha virt. eigenvalues -- 0.22333 0.22475 0.23712 0.27479 0.28439 Alpha virt. eigenvalues -- 0.28993 0.29590 0.32670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.793381 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.160977 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068931 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840040 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823936 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.260461 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.064647 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853207 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.225719 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858287 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.846031 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859564 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808789 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624859 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628317 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855470 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 0.824822 Mulliken charges: 1 1 C -0.547235 2 C 0.206619 3 C -0.160977 4 C -0.068931 5 H 0.159960 6 H 0.176064 7 C -0.260461 8 C -0.064647 9 H 0.146793 10 C -0.225719 11 C -0.055327 12 H 0.141713 13 H 0.153969 14 H 0.140436 15 S 1.191211 16 O -0.624859 17 O -0.628317 18 H 0.144530 19 H 0.175178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.195993 2 C 0.206619 3 C -0.160977 4 C 0.222391 7 C -0.100501 8 C 0.077066 10 C -0.071749 11 C 0.085109 15 S 1.191211 16 O -0.624859 17 O -0.628317 APT charges: 1 1 C -0.547235 2 C 0.206619 3 C -0.160977 4 C -0.068931 5 H 0.159960 6 H 0.176064 7 C -0.260461 8 C -0.064647 9 H 0.146793 10 C -0.225719 11 C -0.055327 12 H 0.141713 13 H 0.153969 14 H 0.140436 15 S 1.191211 16 O -0.624859 17 O -0.628317 18 H 0.144530 19 H 0.175178 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.195993 2 C 0.206619 3 C -0.160977 4 C 0.222391 7 C -0.100501 8 C 0.077066 10 C -0.071749 11 C 0.085109 15 S 1.191211 16 O -0.624859 17 O -0.628317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4880 Y= 0.7120 Z= -0.5254 Tot= 2.6407 N-N= 3.374406150993D+02 E-N=-6.034025974078D+02 KE=-3.431241104263D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.706 15.561 106.914 -17.422 -1.712 38.714 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 -0.002498201 0.001703330 -0.003059924 2 6 0.000001308 -0.000006267 0.000001122 3 6 0.000000220 0.000010493 -0.000020736 4 6 -0.000443377 -0.000158987 -0.000418169 5 1 -0.000003388 -0.000001031 -0.000000234 6 1 0.000011160 0.000001303 -0.000000991 7 6 0.000021403 0.000015341 -0.000005736 8 6 0.000015607 -0.000018481 -0.000001245 9 1 0.000013440 0.000002662 -0.000005755 10 6 -0.000017084 0.000018251 0.000007926 11 6 -0.000020507 -0.000009675 0.000012293 12 1 -0.000005872 -0.000002684 0.000000587 13 1 -0.000001740 -0.000003627 0.000002868 14 1 -0.000001507 0.000002140 -0.000002665 15 16 0.002492258 -0.001688001 0.003073799 16 8 0.000003692 0.000000914 -0.000001700 17 8 0.000418695 0.000137735 0.000435765 18 1 0.000008415 -0.000001394 -0.000007108 19 1 0.000005476 -0.000002021 -0.000010098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073799 RMS 0.000814337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011765968 RMS 0.002351078 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08150 0.00698 0.00840 0.00901 0.01117 Eigenvalues --- 0.01646 0.01983 0.02270 0.02291 0.02450 Eigenvalues --- 0.02535 0.02795 0.03045 0.03273 0.04304 Eigenvalues --- 0.04946 0.06415 0.07035 0.07889 0.08442 Eigenvalues --- 0.10270 0.10706 0.10921 0.10955 0.11178 Eigenvalues --- 0.11212 0.14183 0.14843 0.15026 0.16478 Eigenvalues --- 0.19944 0.23700 0.25818 0.26250 0.26374 Eigenvalues --- 0.26664 0.27392 0.27502 0.27950 0.28059 Eigenvalues --- 0.29317 0.40522 0.41572 0.42478 0.45482 Eigenvalues --- 0.49587 0.61820 0.63774 0.66980 0.70756 Eigenvalues --- 0.85632 Eigenvectors required to have negative eigenvalues: R9 D1 D2 R19 D15 1 -0.71374 -0.30781 -0.25930 0.21200 0.18721 A28 R1 D18 R6 D14 1 -0.16307 0.15556 0.14174 0.13929 0.13529 RFO step: Lambda0=8.643582351D-04 Lambda=-1.24008086D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02680566 RMS(Int)= 0.00035677 Iteration 2 RMS(Cart)= 0.00050167 RMS(Int)= 0.00015523 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59330 0.00056 0.00000 -0.00068 -0.00068 2.59263 R2 2.04705 -0.00001 0.00000 0.00356 0.00356 2.05062 R3 2.04329 0.00000 0.00000 0.00247 0.00247 2.04576 R4 2.75170 -0.00198 0.00000 0.00620 0.00620 2.75790 R5 2.76033 -0.00020 0.00000 0.00082 0.00082 2.76114 R6 2.60085 -0.00211 0.00000 -0.01153 -0.01153 2.58933 R7 2.75156 -0.00032 0.00000 0.00537 0.00537 2.75693 R8 2.04928 0.00001 0.00000 -0.00156 -0.00156 2.04771 R9 3.78991 -0.00399 0.00000 0.13546 0.13546 3.92538 R10 2.04979 -0.00001 0.00000 -0.00183 -0.00183 2.04796 R11 2.05800 0.00000 0.00000 0.00042 0.00042 2.05842 R12 2.56045 0.00029 0.00000 -0.00134 -0.00134 2.55912 R13 2.56131 0.00020 0.00000 -0.00243 -0.00243 2.55888 R14 2.06086 0.00000 0.00000 0.00016 0.00016 2.06102 R15 2.73383 0.00053 0.00000 0.00257 0.00257 2.73640 R16 2.05494 0.00000 0.00000 0.00049 0.00049 2.05543 R17 2.05994 0.00000 0.00000 0.00018 0.00018 2.06011 R18 2.69620 0.00000 0.00000 0.00233 0.00233 2.69853 R19 2.75518 0.00042 0.00000 -0.00821 -0.00821 2.74697 A1 2.15092 -0.00001 0.00000 -0.00433 -0.00442 2.14650 A2 2.12804 -0.00001 0.00000 -0.00157 -0.00166 2.12639 A3 1.94978 0.00001 0.00000 -0.00172 -0.00181 1.94797 A4 2.12325 -0.00262 0.00000 -0.00059 -0.00059 2.12266 A5 2.10283 0.00216 0.00000 -0.00008 -0.00008 2.10275 A6 2.05063 0.00031 0.00000 0.00036 0.00036 2.05099 A7 2.10655 -0.00564 0.00000 0.00392 0.00391 2.11046 A8 2.06492 0.00100 0.00000 -0.00284 -0.00284 2.06208 A9 2.10295 0.00449 0.00000 -0.00037 -0.00037 2.10258 A10 2.12696 0.00123 0.00000 0.00462 0.00433 2.13129 A11 1.69333 -0.00916 0.00000 -0.02287 -0.02270 1.67063 A12 2.15763 -0.00051 0.00000 0.00756 0.00662 2.16425 A13 1.70230 0.00713 0.00000 0.02305 0.02309 1.72538 A14 1.98134 -0.00021 0.00000 -0.00231 -0.00251 1.97883 A15 1.48422 0.00017 0.00000 -0.04901 -0.04887 1.43536 A16 2.04262 0.00029 0.00000 -0.00064 -0.00064 2.04199 A17 2.12193 -0.00060 0.00000 0.00065 0.00065 2.12258 A18 2.11845 0.00032 0.00000 -0.00001 -0.00001 2.11844 A19 2.12315 -0.00085 0.00000 0.00079 0.00079 2.12395 A20 2.04388 0.00042 0.00000 -0.00200 -0.00201 2.04188 A21 2.11608 0.00043 0.00000 0.00122 0.00122 2.11730 A22 2.09669 0.00001 0.00000 0.00090 0.00089 2.09759 A23 2.12673 0.00000 0.00000 0.00048 0.00048 2.12721 A24 2.05976 -0.00001 0.00000 -0.00138 -0.00138 2.05838 A25 2.10855 0.00009 0.00000 0.00019 0.00019 2.10874 A26 2.12048 -0.00004 0.00000 0.00066 0.00066 2.12115 A27 2.05415 -0.00005 0.00000 -0.00085 -0.00085 2.05330 A28 2.24913 0.00000 0.00000 -0.00242 -0.00242 2.24671 A29 2.14257 -0.01177 0.00000 -0.01385 -0.01385 2.12872 D1 -0.48869 -0.00071 0.00000 -0.01000 -0.00998 -0.49868 D2 2.77808 0.00070 0.00000 -0.00709 -0.00707 2.77100 D3 3.03050 -0.00071 0.00000 0.01581 0.01580 3.04629 D4 0.01408 0.00070 0.00000 0.01872 0.01871 0.03279 D5 -0.00366 0.00152 0.00000 0.00777 0.00777 0.00411 D6 -3.00406 0.00231 0.00000 0.00207 0.00207 -3.00199 D7 3.01634 0.00029 0.00000 0.00491 0.00492 3.02126 D8 0.01594 0.00107 0.00000 -0.00079 -0.00078 0.01516 D9 -0.13033 -0.00142 0.00000 -0.00269 -0.00269 -0.13302 D10 3.03147 -0.00183 0.00000 -0.00332 -0.00332 3.02815 D11 3.13136 0.00015 0.00000 0.00017 0.00017 3.13153 D12 0.00997 -0.00026 0.00000 -0.00046 -0.00046 0.00951 D13 -2.90548 0.00353 0.00000 0.00923 0.00926 -2.89622 D14 -1.10044 0.00637 0.00000 0.02308 0.02311 -1.07732 D15 0.44763 0.00045 0.00000 -0.05034 -0.05043 0.39720 D16 0.09184 0.00242 0.00000 0.01486 0.01490 0.10674 D17 1.89688 0.00526 0.00000 0.02871 0.02876 1.92564 D18 -2.83824 -0.00065 0.00000 -0.04471 -0.04478 -2.88302 D19 -0.03250 -0.00121 0.00000 0.00193 0.00192 -0.03057 D20 3.12163 -0.00080 0.00000 0.00090 0.00089 3.12252 D21 -3.03320 0.00042 0.00000 -0.00412 -0.00411 -3.03731 D22 0.12092 0.00083 0.00000 -0.00515 -0.00514 0.11578 D23 1.00529 -0.00060 0.00000 -0.01208 -0.01144 0.99385 D24 -3.12133 0.00016 0.00000 -0.00736 -0.00726 -3.12859 D25 -1.14705 -0.00031 0.00000 -0.01580 -0.01654 -1.16359 D26 -0.02088 -0.00046 0.00000 0.00061 0.00061 -0.02027 D27 3.12173 0.00009 0.00000 0.00055 0.00055 3.12228 D28 -3.14139 -0.00089 0.00000 -0.00004 -0.00004 -3.14143 D29 0.00122 -0.00033 0.00000 -0.00010 -0.00010 0.00112 D30 0.02256 0.00049 0.00000 -0.00176 -0.00176 0.02081 D31 -3.12096 0.00039 0.00000 -0.00186 -0.00186 -3.12282 D32 -3.13208 0.00006 0.00000 -0.00071 -0.00071 -3.13278 D33 0.00759 -0.00004 0.00000 -0.00082 -0.00081 0.00677 D34 0.00457 0.00035 0.00000 0.00051 0.00051 0.00508 D35 -3.13800 -0.00018 0.00000 0.00056 0.00056 -3.13744 D36 -3.13517 0.00045 0.00000 0.00061 0.00061 -3.13456 D37 0.00544 -0.00008 0.00000 0.00067 0.00067 0.00611 D38 1.78805 0.00000 0.00000 0.02717 0.02717 1.81522 Item Value Threshold Converged? Maximum Force 0.011766 0.000450 NO RMS Force 0.002351 0.000300 NO Maximum Displacement 0.117470 0.001800 NO RMS Displacement 0.027034 0.001200 NO Predicted change in Energy=-1.958863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613943 -1.088987 1.083757 2 6 0 0.595100 -0.620995 0.634902 3 6 0 0.872300 0.808228 0.533038 4 6 0 -0.071295 1.735605 0.889523 5 1 0 1.380352 -2.607020 0.181601 6 1 0 -1.238355 -0.539402 1.780602 7 6 0 1.591226 -1.542083 0.092460 8 6 0 2.109997 1.224601 -0.117457 9 1 0 0.017878 2.781240 0.619538 10 6 0 3.004840 0.323391 -0.587208 11 6 0 2.736695 -1.095181 -0.475087 12 1 0 2.289436 2.297240 -0.199600 13 1 0 3.936463 0.630301 -1.057253 14 1 0 3.487114 -1.784059 -0.863388 15 16 0 -1.980136 -0.203358 -0.601070 16 8 0 -3.243253 -0.711998 -0.170942 17 8 0 -1.475323 1.157855 -0.528133 18 1 0 -0.891464 1.535347 1.569010 19 1 0 -0.855084 -2.144345 1.079152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371959 0.000000 3 C 2.472172 1.459416 0.000000 4 C 2.882796 2.462210 1.370212 0.000000 5 H 2.663743 2.183208 3.470669 4.633230 0.000000 6 H 1.085139 2.163525 2.797747 2.707713 3.699929 7 C 2.459825 1.461134 2.496983 3.760654 1.089268 8 C 3.770338 2.503434 1.458905 2.456251 3.911922 9 H 3.948842 3.450887 2.151812 1.083603 5.575075 10 C 4.228773 2.862213 2.457182 3.692923 3.437635 11 C 3.695512 2.458324 2.848728 4.214299 2.134610 12 H 4.641460 3.476100 2.182245 2.659826 5.002351 13 H 5.314703 3.948904 3.456845 4.590616 4.306821 14 H 4.592730 3.458517 3.937919 5.303113 2.491528 15 S 2.342959 2.886846 3.232011 3.102437 4.205121 16 O 2.937628 3.923088 4.443473 4.144474 5.009303 17 O 2.896284 2.967087 2.599934 2.077219 4.778377 18 H 2.683210 2.780691 2.170900 1.083736 4.923948 19 H 1.082567 2.149648 3.464070 3.962865 2.452925 6 7 8 9 10 6 H 0.000000 7 C 3.444085 0.000000 8 C 4.233887 2.822716 0.000000 9 H 3.735352 4.630805 2.709843 0.000000 10 C 4.935143 2.437261 1.354100 4.052060 0.000000 11 C 4.604134 1.354226 2.429411 4.859712 1.448039 12 H 4.940956 3.913208 1.090643 2.462766 2.134976 13 H 6.016674 3.397238 2.138314 4.774251 1.087685 14 H 5.556070 2.136958 3.391887 5.922552 2.179497 15 S 2.517047 3.876570 4.359144 3.793384 5.012747 16 O 2.803200 4.912292 5.693028 4.843816 6.346966 17 O 2.875255 4.132617 3.609381 2.486398 4.557595 18 H 2.114164 4.220726 3.456806 1.811256 4.615116 19 H 1.792979 2.705682 4.644715 5.023415 4.874986 11 12 13 14 15 11 C 0.000000 12 H 3.432849 0.000000 13 H 2.180745 2.495386 0.000000 14 H 1.090165 4.304887 2.463460 0.000000 15 S 4.802052 4.964213 5.992431 5.697214 0.000000 16 O 5.999926 6.298173 7.357693 6.850302 1.428002 17 O 4.777036 3.947093 5.463123 5.778671 1.453635 18 H 4.925601 3.718412 5.570031 6.008907 2.986226 19 H 4.051824 5.590250 5.934797 4.770530 2.802913 16 17 18 19 16 O 0.000000 17 O 2.597983 0.000000 18 H 3.689025 2.209389 0.000000 19 H 3.052492 3.724593 3.712334 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 -0.634789 -1.043112 1.102538 2 6 0 0.582913 -0.605870 0.646148 3 6 0 0.885217 0.815829 0.514703 4 6 0 -0.042538 1.766850 0.849832 5 1 0 1.333977 -2.614420 0.236239 6 1 0 -1.250519 -0.468132 1.786498 7 6 0 1.563575 -1.555444 0.125067 8 6 0 2.130963 1.196718 -0.142142 9 1 0 0.065307 2.804840 0.558040 10 6 0 3.010597 0.270316 -0.591152 11 6 0 2.717518 -1.140678 -0.449661 12 1 0 2.329255 2.264090 -0.246537 13 1 0 3.948137 0.550932 -1.065845 14 1 0 3.456346 -1.850589 -0.821979 15 16 0 -1.982802 -0.169517 -0.603086 16 8 0 -3.255254 -0.646844 -0.164662 17 8 0 -1.454368 1.183913 -0.557918 18 1 0 -0.867083 1.595320 1.531877 19 1 0 -0.894344 -2.093963 1.119727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0138536 0.6914186 0.5923543 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3908818352 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\kz1015\Desktop\computational ts\EX3\EXO PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013046 0.000043 0.005355 Ang= 1.62 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) = -0.372408643312E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337716 -0.000013482 -0.000062045 2 6 0.000460260 0.000170242 -0.000044068 3 6 0.000560127 -0.000534167 -0.000272069 4 6 -0.000677777 0.000112081 -0.000316295 5 1 0.000003009 0.000001748 -0.000001029 6 1 0.000074797 -0.000015498 0.000180163 7 6 -0.000132264 0.000035941 0.000103115 8 6 -0.000157119 0.000014243 0.000143579 9 1 0.000115902 0.000162789 0.000169614 10 6 0.000058728 -0.000159400 -0.000029893 11 6 0.000085617 0.000122865 -0.000042730 12 1 0.000000704 -0.000002180 -0.000002623 13 1 -0.000005864 0.000000276 -0.000002891 14 1 -0.000002103 -0.000000950 -0.000000932 15 16 -0.000156197 -0.000437473 -0.000238063 16 8 -0.000088560 -0.000013203 0.000025476 17 8 0.000190270 0.000632388 0.000183181 18 1 -0.000062600 0.000016459 0.000089251 19 1 0.000070785 -0.000092679 0.000118259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677777 RMS 0.000214903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765134 RMS 0.000176402 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.08215 0.00697 0.00835 0.00900 0.01117 Eigenvalues --- 0.01658 0.01954 0.02275 0.02286 0.02459 Eigenvalues --- 0.02601 0.02784 0.03047 0.03263 0.04305 Eigenvalues --- 0.04947 0.06413 0.07035 0.07890 0.08447 Eigenvalues --- 0.10272 0.10710 0.10940 0.10988 0.11186 Eigenvalues --- 0.11214 0.14182 0.14843 0.15026 0.16478 Eigenvalues --- 0.19955 0.23715 0.25820 0.26250 0.26373 Eigenvalues --- 0.26663 0.27393 0.27502 0.27951 0.28059 Eigenvalues --- 0.29303 0.40521 0.41576 0.42482 0.45482 Eigenvalues --- 0.49616 0.61863 0.63774 0.66995 0.70761 Eigenvalues --- 0.85949 Eigenvectors required to have negative eigenvalues: R9 D1 D2 R19 D15 1 -0.71400 -0.30658 -0.25672 0.20957 0.18981 A28 R1 D18 D14 R6 1 -0.16211 0.15480 0.14203 0.13846 0.13668 RFO step: Lambda0=1.455787167D-07 Lambda=-8.87492724D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277342 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59263 0.00029 0.00000 -0.00012 -0.00012 2.59250 R2 2.05062 0.00006 0.00000 -0.00012 -0.00012 2.05049 R3 2.04576 0.00007 0.00000 0.00006 0.00006 2.04581 R4 2.75790 -0.00010 0.00000 -0.00019 -0.00019 2.75770 R5 2.76114 -0.00009 0.00000 -0.00011 -0.00011 2.76104 R6 2.58933 0.00077 0.00000 0.00080 0.00080 2.59012 R7 2.75693 -0.00012 0.00000 -0.00047 -0.00046 2.75647 R8 2.04771 0.00012 0.00000 0.00033 0.00033 2.04804 R9 3.92538 0.00001 0.00000 -0.00181 -0.00181 3.92356 R10 2.04796 0.00010 0.00000 0.00041 0.00041 2.04837 R11 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05838 R12 2.55912 0.00006 0.00000 0.00009 0.00009 2.55921 R13 2.55888 0.00009 0.00000 0.00019 0.00019 2.55906 R14 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R15 2.73640 -0.00013 0.00000 -0.00012 -0.00012 2.73628 R16 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R17 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R18 2.69853 0.00009 0.00000 -0.00023 -0.00023 2.69830 R19 2.74697 0.00052 0.00000 0.00079 0.00079 2.74776 A1 2.14650 -0.00007 0.00000 0.00006 0.00006 2.14656 A2 2.12639 -0.00005 0.00000 -0.00011 -0.00011 2.12628 A3 1.94797 0.00002 0.00000 -0.00001 -0.00001 1.94796 A4 2.12266 0.00006 0.00000 -0.00023 -0.00023 2.12243 A5 2.10275 -0.00006 0.00000 0.00037 0.00037 2.10312 A6 2.05099 0.00002 0.00000 -0.00002 -0.00002 2.05097 A7 2.11046 0.00020 0.00000 -0.00042 -0.00042 2.11004 A8 2.06208 -0.00001 0.00000 0.00026 0.00026 2.06234 A9 2.10258 -0.00017 0.00000 0.00044 0.00044 2.10302 A10 2.13129 -0.00005 0.00000 0.00013 0.00012 2.13141 A11 1.67063 0.00063 0.00000 0.00259 0.00259 1.67321 A12 2.16425 0.00002 0.00000 0.00000 0.00000 2.16424 A13 1.72538 -0.00034 0.00000 0.00282 0.00281 1.72820 A14 1.97883 -0.00002 0.00000 -0.00074 -0.00074 1.97809 A15 1.43536 -0.00003 0.00000 -0.00134 -0.00134 1.43402 A16 2.04199 -0.00001 0.00000 0.00011 0.00011 2.04210 A17 2.12258 0.00002 0.00000 -0.00013 -0.00013 2.12246 A18 2.11844 -0.00001 0.00000 0.00001 0.00001 2.11846 A19 2.12395 0.00003 0.00000 -0.00014 -0.00014 2.12381 A20 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04206 A21 2.11730 -0.00002 0.00000 -0.00004 -0.00004 2.11725 A22 2.09759 -0.00003 0.00000 -0.00001 -0.00001 2.09757 A23 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A24 2.05838 0.00002 0.00000 0.00006 0.00006 2.05845 A25 2.10874 -0.00003 0.00000 0.00006 0.00006 2.10880 A26 2.12115 0.00001 0.00000 -0.00007 -0.00007 2.12107 A27 2.05330 0.00002 0.00000 0.00002 0.00002 2.05332 A28 2.24671 -0.00005 0.00000 0.00004 0.00004 2.24675 A29 2.12872 0.00055 0.00000 -0.00070 -0.00070 2.12802 D1 -0.49868 -0.00010 0.00000 0.00197 0.00197 -0.49671 D2 2.77100 -0.00022 0.00000 0.00082 0.00082 2.77182 D3 3.04629 0.00019 0.00000 0.00216 0.00216 3.04845 D4 0.03279 0.00007 0.00000 0.00101 0.00101 0.03380 D5 0.00411 -0.00010 0.00000 0.00027 0.00027 0.00438 D6 -3.00199 -0.00020 0.00000 -0.00211 -0.00211 -3.00410 D7 3.02126 0.00001 0.00000 0.00142 0.00142 3.02267 D8 0.01516 -0.00009 0.00000 -0.00096 -0.00096 0.01420 D9 -0.13302 0.00011 0.00000 0.00159 0.00159 -0.13143 D10 3.02815 0.00014 0.00000 0.00154 0.00154 3.02969 D11 3.13153 -0.00001 0.00000 0.00050 0.00050 3.13203 D12 0.00951 0.00002 0.00000 0.00045 0.00045 0.00996 D13 -2.89622 -0.00040 0.00000 -0.00778 -0.00778 -2.90400 D14 -1.07732 -0.00040 0.00000 -0.00260 -0.00260 -1.07993 D15 0.39720 -0.00001 0.00000 -0.00249 -0.00249 0.39471 D16 0.10674 -0.00029 0.00000 -0.00537 -0.00537 0.10137 D17 1.92564 -0.00029 0.00000 -0.00019 -0.00019 1.92545 D18 -2.88302 0.00010 0.00000 -0.00007 -0.00007 -2.88309 D19 -0.03057 0.00010 0.00000 0.00095 0.00095 -0.02963 D20 3.12252 0.00006 0.00000 0.00059 0.00059 3.12311 D21 -3.03731 -0.00002 0.00000 -0.00135 -0.00135 -3.03866 D22 0.11578 -0.00006 0.00000 -0.00170 -0.00170 0.11408 D23 0.99385 -0.00006 0.00000 -0.00383 -0.00383 0.99002 D24 -3.12859 -0.00002 0.00000 -0.00240 -0.00240 -3.13099 D25 -1.16359 -0.00002 0.00000 -0.00353 -0.00353 -1.16713 D26 -0.02027 0.00004 0.00000 0.00014 0.00014 -0.02013 D27 3.12228 0.00000 0.00000 0.00006 0.00006 3.12234 D28 -3.14143 0.00007 0.00000 0.00008 0.00008 -3.14135 D29 0.00112 0.00003 0.00000 0.00000 0.00000 0.00112 D30 0.02081 -0.00004 0.00000 -0.00037 -0.00037 0.02044 D31 -3.12282 -0.00004 0.00000 -0.00037 -0.00037 -3.12319 D32 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D33 0.00677 0.00000 0.00000 0.00000 0.00000 0.00678 D34 0.00508 -0.00003 0.00000 -0.00019 -0.00019 0.00488 D35 -3.13744 0.00001 0.00000 -0.00011 -0.00011 -3.13755 D36 -3.13456 -0.00003 0.00000 -0.00019 -0.00019 -3.13476 D37 0.00611 0.00001 0.00000 -0.00011 -0.00011 0.00600 D38 1.81522 0.00002 0.00000 0.00383 0.00383 1.81904 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.010730 0.001800 NO RMS Displacement 0.002775 0.001200 NO Predicted change in Energy=-4.364677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612618 -1.089602 1.085792 2 6 0 0.595576 -0.621686 0.634776 3 6 0 0.871889 0.807493 0.531345 4 6 0 -0.072199 1.734544 0.888990 5 1 0 1.381717 -2.607668 0.182785 6 1 0 -1.237004 -0.538849 1.781637 7 6 0 1.592037 -1.542697 0.092970 8 6 0 2.109409 1.224173 -0.118738 9 1 0 0.019023 2.781538 0.624305 10 6 0 3.004780 0.323033 -0.587898 11 6 0 2.737277 -1.095531 -0.474948 12 1 0 2.288397 2.296831 -0.201530 13 1 0 3.936276 0.630142 -1.058019 14 1 0 3.487982 -1.784318 -0.862848 15 16 0 -1.981784 -0.199832 -0.604286 16 8 0 -3.244386 -0.711477 -0.176620 17 8 0 -1.478753 1.162242 -0.526966 18 1 0 -0.892460 1.533308 1.568424 19 1 0 -0.852608 -2.145263 1.084273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371894 0.000000 3 C 2.471870 1.459314 0.000000 4 C 2.882115 2.462187 1.370633 0.000000 5 H 2.664079 2.183218 3.470554 4.633293 0.000000 6 H 1.085075 2.163447 2.797016 2.705902 3.700546 7 C 2.459978 1.461078 2.496833 3.760802 1.089250 8 C 3.770130 2.503331 1.458659 2.456707 3.911964 9 H 3.949388 3.451732 2.152411 1.083778 5.576326 10 C 4.228752 2.862112 2.456956 3.693421 3.437629 11 C 3.695638 2.458231 2.848473 4.214595 2.134647 12 H 4.641230 3.476031 2.182139 2.660416 5.002387 13 H 5.314686 3.948786 3.456589 4.591125 4.306830 14 H 4.592902 3.458411 3.937665 5.303416 2.491508 15 S 2.350037 2.890679 3.232308 3.101323 4.210736 16 O 2.943275 3.925778 4.444345 4.145035 5.012538 17 O 2.902066 2.972354 2.602189 2.076260 4.785213 18 H 2.681586 2.780278 2.171466 1.083953 4.923369 19 H 1.082598 2.149552 3.463869 3.962332 2.453305 6 7 8 9 10 6 H 0.000000 7 C 3.444239 0.000000 8 C 4.232984 2.822775 0.000000 9 H 3.733897 4.632029 2.710574 0.000000 10 C 4.934599 2.437287 1.354199 4.053199 0.000000 11 C 4.604019 1.354276 2.429430 4.860959 1.447977 12 H 4.939887 3.913262 1.090636 2.463129 2.135032 13 H 6.016064 3.397273 2.138356 4.775311 1.087665 14 H 5.556077 2.136955 3.391929 5.923879 2.179451 15 S 2.522352 3.880934 4.359060 3.794895 5.013929 16 O 2.809654 4.914732 5.693260 4.846903 6.347553 17 O 2.877812 4.138933 3.611840 2.488147 4.561804 18 H 2.111399 4.220366 3.457354 1.811143 4.615514 19 H 1.792943 2.705930 4.644769 5.024408 4.875252 11 12 13 14 15 11 C 0.000000 12 H 3.432837 0.000000 13 H 2.180715 2.495382 0.000000 14 H 1.090161 4.304895 2.463468 0.000000 15 S 4.805054 4.962861 5.993177 5.700508 0.000000 16 O 6.001399 6.297795 7.357902 6.851764 1.427880 17 O 4.782798 3.947736 5.466964 5.784764 1.454051 18 H 4.925561 3.719348 5.570512 6.008827 2.985142 19 H 4.052207 5.590295 5.935125 4.770984 2.812645 16 17 18 19 16 O 0.000000 17 O 2.598274 0.000000 18 H 3.689959 2.207281 0.000000 19 H 3.060424 3.731989 3.710509 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 -0.630925 -1.046205 1.105048 2 6 0 0.585098 -0.607250 0.646027 3 6 0 0.884819 0.814855 0.514185 4 6 0 -0.044256 1.764208 0.852095 5 1 0 1.339006 -2.614498 0.234908 6 1 0 -1.246750 -0.471440 1.789002 7 6 0 1.566777 -1.555126 0.123928 8 6 0 2.129477 1.198106 -0.142802 9 1 0 0.064271 2.804035 0.566513 10 6 0 3.010350 0.273207 -0.592778 11 6 0 2.719605 -1.138239 -0.451622 12 1 0 2.326041 2.265815 -0.246948 13 1 0 3.947098 0.555542 -1.067968 14 1 0 3.459241 -1.846859 -0.824782 15 16 0 -1.984083 -0.168377 -0.604061 16 8 0 -3.255204 -0.650627 -0.167566 17 8 0 -1.458908 1.186581 -0.553594 18 1 0 -0.868211 1.590105 1.534547 19 1 0 -0.888141 -2.097623 1.124492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116069 0.6907977 0.5919391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3165502720 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\kz1015\Desktop\computational ts\EX3\EXO PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000721 -0.000174 -0.000419 Ang= -0.10 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) = -0.372764017976E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005111 0.000029029 -0.000013322 2 6 -0.000042559 -0.000000567 -0.000012838 3 6 0.000008673 0.000023495 0.000022025 4 6 -0.000045235 -0.000001319 -0.000029645 5 1 -0.000000510 -0.000000016 -0.000000294 6 1 -0.000008079 -0.000006935 -0.000028490 7 6 0.000002777 -0.000003095 -0.000005190 8 6 0.000000427 -0.000004954 -0.000000869 9 1 0.000022230 -0.000002733 -0.000007145 10 6 -0.000001669 0.000001011 -0.000000018 11 6 -0.000001182 -0.000001422 0.000001530 12 1 0.000000468 -0.000000240 0.000000104 13 1 0.000000167 0.000000256 0.000000418 14 1 -0.000000222 -0.000000015 0.000000110 15 16 0.000049889 -0.000028461 0.000058985 16 8 0.000017311 0.000000943 0.000000157 17 8 0.000006047 -0.000028664 0.000037268 18 1 0.000014116 0.000000191 0.000004214 19 1 -0.000017538 0.000023499 -0.000026999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058985 RMS 0.000018615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000265610 RMS 0.000061834 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.07917 0.00446 0.00726 0.00895 0.01114 Eigenvalues --- 0.01663 0.01694 0.02185 0.02280 0.02380 Eigenvalues --- 0.02626 0.02771 0.03045 0.03258 0.04307 Eigenvalues --- 0.04948 0.06448 0.07037 0.07896 0.08464 Eigenvalues --- 0.10281 0.10718 0.10945 0.11121 0.11210 Eigenvalues --- 0.11321 0.14184 0.14843 0.15024 0.16478 Eigenvalues --- 0.20003 0.23829 0.25839 0.26251 0.26374 Eigenvalues --- 0.26666 0.27398 0.27502 0.27958 0.28059 Eigenvalues --- 0.29289 0.40523 0.41583 0.42535 0.45480 Eigenvalues --- 0.49683 0.62051 0.63774 0.67016 0.70783 Eigenvalues --- 0.87018 Eigenvectors required to have negative eigenvalues: R9 D1 D2 R19 D15 1 0.73223 0.29328 0.25003 -0.21193 -0.16716 A28 R1 D18 R6 R4 1 0.16285 -0.15303 -0.13932 -0.13731 0.13471 RFO step: Lambda0=4.447496095D-07 Lambda=-8.47711714D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122165 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000119 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 2.59250 -0.00001 0.00000 -0.00010 -0.00010 2.59241 R2 2.05049 -0.00002 0.00000 0.00000 0.00000 2.05050 R3 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R4 2.75770 -0.00005 0.00000 0.00014 0.00014 2.75785 R5 2.76104 0.00000 0.00000 0.00005 0.00005 2.76109 R6 2.59012 -0.00007 0.00000 -0.00022 -0.00022 2.58990 R7 2.75647 -0.00001 0.00000 0.00011 0.00011 2.75657 R8 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R9 3.92356 -0.00010 0.00000 0.00268 0.00268 3.92624 R10 2.04837 -0.00001 0.00000 -0.00007 -0.00007 2.04830 R11 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R12 2.55921 0.00001 0.00000 -0.00004 -0.00004 2.55917 R13 2.55906 0.00000 0.00000 -0.00005 -0.00005 2.55901 R14 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R15 2.73628 0.00001 0.00000 0.00005 0.00005 2.73633 R16 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.69830 -0.00002 0.00000 -0.00003 -0.00003 2.69827 R19 2.74776 0.00000 0.00000 -0.00024 -0.00024 2.74752 A1 2.14656 0.00001 0.00000 0.00010 0.00010 2.14666 A2 2.12628 0.00001 0.00000 0.00012 0.00012 2.12640 A3 1.94796 -0.00001 0.00000 -0.00002 -0.00002 1.94794 A4 2.12243 -0.00006 0.00000 0.00006 0.00006 2.12249 A5 2.10312 0.00005 0.00000 -0.00008 -0.00008 2.10304 A6 2.05097 0.00001 0.00000 0.00002 0.00002 2.05099 A7 2.11004 -0.00016 0.00000 0.00015 0.00015 2.11019 A8 2.06234 0.00002 0.00000 -0.00010 -0.00010 2.06224 A9 2.10302 0.00013 0.00000 -0.00002 -0.00002 2.10301 A10 2.13141 0.00002 0.00000 -0.00028 -0.00028 2.13113 A11 1.67321 -0.00025 0.00000 -0.00018 -0.00018 1.67303 A12 2.16424 -0.00002 0.00000 0.00026 0.00026 2.16451 A13 1.72820 0.00020 0.00000 0.00160 0.00160 1.72979 A14 1.97809 0.00001 0.00000 0.00006 0.00006 1.97815 A15 1.43402 0.00001 0.00000 -0.00163 -0.00163 1.43239 A16 2.04210 0.00001 0.00000 -0.00002 -0.00002 2.04208 A17 2.12246 -0.00002 0.00000 0.00002 0.00002 2.12247 A18 2.11846 0.00001 0.00000 0.00000 0.00000 2.11846 A19 2.12381 -0.00002 0.00000 0.00005 0.00005 2.12386 A20 2.04206 0.00001 0.00000 -0.00004 -0.00004 2.04203 A21 2.11725 0.00001 0.00000 -0.00001 -0.00001 2.11724 A22 2.09757 0.00000 0.00000 0.00002 0.00002 2.09760 A23 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A24 2.05845 0.00000 0.00000 -0.00002 -0.00002 2.05842 A25 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10878 A26 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A27 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A28 2.24675 0.00001 0.00000 0.00030 0.00030 2.24705 A29 2.12802 -0.00027 0.00000 0.00026 0.00026 2.12828 D1 -0.49671 0.00000 0.00000 0.00063 0.00063 -0.49608 D2 2.77182 0.00004 0.00000 0.00057 0.00057 2.77239 D3 3.04845 -0.00005 0.00000 -0.00001 -0.00001 3.04844 D4 0.03380 -0.00001 0.00000 -0.00007 -0.00007 0.03372 D5 0.00438 0.00004 0.00000 0.00006 0.00006 0.00444 D6 -3.00410 0.00006 0.00000 -0.00022 -0.00022 -3.00432 D7 3.02267 0.00000 0.00000 0.00011 0.00011 3.02278 D8 0.01420 0.00003 0.00000 -0.00017 -0.00017 0.01403 D9 -0.13143 -0.00004 0.00000 0.00033 0.00033 -0.13109 D10 3.02969 -0.00005 0.00000 0.00027 0.00027 3.02996 D11 3.13203 0.00001 0.00000 0.00027 0.00027 3.13230 D12 0.00996 -0.00001 0.00000 0.00021 0.00021 0.01017 D13 -2.90400 0.00010 0.00000 -0.00058 -0.00058 -2.90459 D14 -1.07993 0.00018 0.00000 0.00115 0.00115 -1.07877 D15 0.39471 0.00002 0.00000 -0.00093 -0.00093 0.39378 D16 0.10137 0.00006 0.00000 -0.00031 -0.00031 0.10107 D17 1.92545 0.00014 0.00000 0.00143 0.00143 1.92688 D18 -2.88309 -0.00001 0.00000 -0.00065 -0.00065 -2.88375 D19 -0.02963 -0.00003 0.00000 0.00003 0.00003 -0.02959 D20 3.12311 -0.00002 0.00000 0.00000 0.00000 3.12312 D21 -3.03866 0.00002 0.00000 -0.00026 -0.00026 -3.03891 D22 0.11408 0.00003 0.00000 -0.00029 -0.00029 0.11380 D23 0.99002 -0.00002 0.00000 -0.00265 -0.00265 0.98736 D24 -3.13099 -0.00001 0.00000 -0.00262 -0.00262 -3.13361 D25 -1.16713 -0.00002 0.00000 -0.00289 -0.00289 -1.17001 D26 -0.02013 -0.00001 0.00000 -0.00011 -0.00011 -0.02024 D27 3.12234 0.00000 0.00000 -0.00003 -0.00003 3.12230 D28 -3.14135 -0.00002 0.00000 -0.00017 -0.00017 -3.14152 D29 0.00112 -0.00001 0.00000 -0.00010 -0.00010 0.00102 D30 0.02044 0.00001 0.00000 0.00007 0.00007 0.02051 D31 -3.12319 0.00001 0.00000 0.00003 0.00003 -3.12316 D32 -3.13278 0.00000 0.00000 0.00010 0.00010 -3.13268 D33 0.00678 0.00000 0.00000 0.00006 0.00006 0.00684 D34 0.00488 0.00001 0.00000 -0.00003 -0.00003 0.00485 D35 -3.13755 -0.00001 0.00000 -0.00011 -0.00011 -3.13766 D36 -3.13476 0.00001 0.00000 0.00001 0.00001 -3.13475 D37 0.00600 0.00000 0.00000 -0.00007 -0.00007 0.00593 D38 1.81904 -0.00001 0.00000 0.00291 0.00291 1.82196 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007042 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-2.014957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612828 -1.088943 1.085870 2 6 0 0.595333 -0.621219 0.634722 3 6 0 0.872021 0.807975 0.531444 4 6 0 -0.071518 1.735296 0.889387 5 1 0 1.380727 -2.607380 0.182142 6 1 0 -1.237306 -0.537998 1.781485 7 6 0 1.591477 -1.542461 0.092653 8 6 0 2.109745 1.224289 -0.118612 9 1 0 0.020592 2.782316 0.625105 10 6 0 3.004826 0.322941 -0.587847 11 6 0 2.736864 -1.095584 -0.475148 12 1 0 2.289065 2.296902 -0.201317 13 1 0 3.936443 0.629812 -1.057898 14 1 0 3.487335 -1.784535 -0.863211 15 16 0 -1.981164 -0.201182 -0.604014 16 8 0 -3.243356 -0.715204 -0.178052 17 8 0 -1.480310 1.161510 -0.525824 18 1 0 -0.892235 1.534365 1.568301 19 1 0 -0.853162 -2.144519 1.084261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371843 0.000000 3 C 2.471934 1.459389 0.000000 4 C 2.882351 2.462257 1.370516 0.000000 5 H 2.663952 2.183233 3.470655 4.633363 0.000000 6 H 1.085077 2.163460 2.797053 2.706061 3.700586 7 C 2.459903 1.461105 2.496939 3.760855 1.089255 8 C 3.770175 2.503368 1.458716 2.456644 3.911982 9 H 3.949705 3.451734 2.152144 1.083780 5.576290 10 C 4.228731 2.862126 2.457016 3.693354 3.437639 11 C 3.695573 2.458249 2.848579 4.214599 2.134635 12 H 4.641311 3.476077 2.182168 2.660336 5.002409 13 H 5.314670 3.948804 3.456651 4.591053 4.306831 14 H 4.592832 3.458436 3.937771 5.303419 2.491512 15 S 2.348653 2.889504 3.232387 3.102731 4.208342 16 O 2.942254 3.924917 4.445198 4.147882 5.009213 17 O 2.900796 2.972084 2.603126 2.077678 4.784484 18 H 2.681893 2.780462 2.171477 1.083916 4.923601 19 H 1.082592 2.149574 3.463969 3.962564 2.453227 6 7 8 9 10 6 H 0.000000 7 C 3.444287 0.000000 8 C 4.233057 2.822789 0.000000 9 H 3.734168 4.631941 2.710189 0.000000 10 C 4.934637 2.437285 1.354171 4.052830 0.000000 11 C 4.604055 1.354255 2.429445 4.860740 1.448005 12 H 4.939985 3.913279 1.090639 2.462634 2.135003 13 H 6.016108 3.397264 2.138337 4.774899 1.087671 14 H 5.556123 2.136949 3.391932 5.923640 2.179472 15 S 2.521383 3.879193 4.359256 3.797239 5.013488 16 O 2.809879 4.912560 5.693931 4.850883 6.347083 17 O 2.875943 4.138822 3.613621 2.490855 4.563277 18 H 2.111685 4.220571 3.457413 1.811147 4.615583 19 H 1.792930 2.705924 4.644845 5.024736 4.875283 11 12 13 14 15 11 C 0.000000 12 H 3.432851 0.000000 13 H 2.180728 2.495350 0.000000 14 H 1.090162 4.304890 2.463467 0.000000 15 S 4.803785 4.963611 5.992881 5.699006 0.000000 16 O 5.999666 6.299286 7.357493 6.849461 1.427862 17 O 4.783472 3.950014 5.468731 5.785370 1.453925 18 H 4.925715 3.719365 5.570571 6.008992 2.986108 19 H 4.052198 5.590395 5.935156 4.770970 2.810555 16 17 18 19 16 O 0.000000 17 O 2.598332 0.000000 18 H 3.692977 2.206856 0.000000 19 H 3.057679 3.730350 3.710797 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 -0.631812 -1.043610 1.106112 2 6 0 0.584446 -0.606090 0.646496 3 6 0 0.885460 0.815703 0.513406 4 6 0 -0.042435 1.766257 0.850709 5 1 0 1.336288 -2.614406 0.236732 6 1 0 -1.247331 -0.467589 1.789287 7 6 0 1.565173 -1.555344 0.125036 8 6 0 2.130544 1.197134 -0.143957 9 1 0 0.067648 2.805753 0.564511 10 6 0 3.010510 0.271020 -0.593126 11 6 0 2.718394 -1.140057 -0.450832 12 1 0 2.328130 2.264564 -0.249065 13 1 0 3.947542 0.552043 -1.068545 14 1 0 3.457322 -1.849686 -0.823481 15 16 0 -1.983656 -0.168595 -0.603578 16 8 0 -3.254706 -0.652010 -0.168225 17 8 0 -1.459768 1.186743 -0.553598 18 1 0 -0.866931 1.593658 1.532829 19 1 0 -0.890053 -2.094753 1.126500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110846 0.6909318 0.5919717 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3169245173 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\kz1015\Desktop\computational ts\EX3\EXO PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000511 -0.000008 0.000176 Ang= 0.06 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) = -0.372772056699E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004859 -0.000006361 0.000002279 2 6 0.000011605 0.000002160 -0.000007559 3 6 0.000011774 -0.000010192 0.000018157 4 6 0.000006923 0.000012847 0.000022497 5 1 0.000001832 -0.000000162 0.000003851 6 1 0.000005943 -0.000000349 0.000013304 7 6 -0.000002448 0.000000860 0.000000935 8 6 -0.000001541 0.000001057 -0.000002290 9 1 -0.000017344 -0.000002021 -0.000020452 10 6 0.000000335 -0.000000979 -0.000000583 11 6 -0.000000255 0.000000973 -0.000003574 12 1 0.000000706 0.000000081 0.000002288 13 1 0.000000161 -0.000000217 -0.000000005 14 1 0.000000361 0.000000112 0.000000418 15 16 -0.000028728 0.000007900 -0.000029430 16 8 -0.000002958 -0.000001915 0.000007797 17 8 0.000010806 0.000007844 -0.000013878 18 1 0.000004617 -0.000005135 0.000005018 19 1 0.000003070 -0.000006504 0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029430 RMS 0.000009246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000091538 RMS 0.000019158 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.08592 0.00610 0.00740 0.00892 0.01114 Eigenvalues --- 0.01648 0.01923 0.02243 0.02277 0.02410 Eigenvalues --- 0.02564 0.02779 0.03045 0.03265 0.04301 Eigenvalues --- 0.04947 0.06448 0.07041 0.07904 0.08467 Eigenvalues --- 0.10283 0.10718 0.10945 0.11125 0.11210 Eigenvalues --- 0.11335 0.14184 0.14843 0.15025 0.16478 Eigenvalues --- 0.20008 0.23908 0.25855 0.26251 0.26376 Eigenvalues --- 0.26673 0.27400 0.27502 0.27959 0.28059 Eigenvalues --- 0.29349 0.40525 0.41583 0.42557 0.45482 Eigenvalues --- 0.49687 0.62085 0.63774 0.67016 0.70787 Eigenvalues --- 0.87099 Eigenvectors required to have negative eigenvalues: R9 D1 D2 R19 D15 1 0.73804 0.28459 0.24054 -0.21057 -0.17334 A28 R1 D18 R6 R4 1 0.15939 -0.15202 -0.14075 -0.13629 0.13406 RFO step: Lambda0=3.364408185D-08 Lambda=-1.60564642D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049652 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59241 0.00001 0.00000 0.00001 0.00001 2.59242 R2 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R3 2.04580 0.00001 0.00000 0.00000 0.00000 2.04581 R4 2.75785 0.00001 0.00000 -0.00001 -0.00001 2.75783 R5 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R6 2.58990 0.00002 0.00000 0.00004 0.00004 2.58994 R7 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R8 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R9 3.92624 0.00003 0.00000 -0.00040 -0.00040 3.92585 R10 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55917 0.00000 0.00000 0.00000 0.00000 2.55918 R13 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73633 0.00000 0.00000 -0.00001 -0.00001 2.73632 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 R19 2.74752 0.00001 0.00000 0.00003 0.00003 2.74754 A1 2.14666 0.00000 0.00000 -0.00003 -0.00003 2.14663 A2 2.12640 0.00000 0.00000 -0.00003 -0.00003 2.12637 A3 1.94794 0.00000 0.00000 0.00003 0.00003 1.94797 A4 2.12249 0.00002 0.00000 0.00003 0.00003 2.12252 A5 2.10304 -0.00002 0.00000 -0.00001 -0.00001 2.10302 A6 2.05099 0.00000 0.00000 -0.00002 -0.00002 2.05098 A7 2.11019 0.00004 0.00000 -0.00004 -0.00004 2.11015 A8 2.06224 -0.00001 0.00000 0.00001 0.00001 2.06225 A9 2.10301 -0.00004 0.00000 -0.00002 -0.00002 2.10299 A10 2.13113 -0.00001 0.00000 0.00008 0.00008 2.13121 A11 1.67303 0.00008 0.00000 0.00000 0.00000 1.67303 A12 2.16451 0.00000 0.00000 -0.00013 -0.00013 2.16438 A13 1.72979 -0.00007 0.00000 -0.00084 -0.00084 1.72895 A14 1.97815 0.00000 0.00000 0.00008 0.00008 1.97823 A15 1.43239 0.00000 0.00000 0.00058 0.00058 1.43296 A16 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 A17 2.12247 0.00000 0.00000 0.00001 0.00001 2.12248 A18 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12386 0.00001 0.00000 0.00000 0.00000 2.12387 A20 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A21 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A22 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A23 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.24705 0.00000 0.00000 -0.00011 -0.00011 2.24694 A29 2.12828 0.00009 0.00000 -0.00003 -0.00003 2.12825 D1 -0.49608 -0.00001 0.00000 -0.00026 -0.00026 -0.49634 D2 2.77239 -0.00002 0.00000 -0.00023 -0.00023 2.77216 D3 3.04844 0.00001 0.00000 -0.00015 -0.00015 3.04829 D4 0.03372 0.00000 0.00000 -0.00012 -0.00012 0.03360 D5 0.00444 -0.00001 0.00000 -0.00024 -0.00024 0.00419 D6 -3.00432 -0.00001 0.00000 0.00010 0.00010 -3.00421 D7 3.02278 -0.00001 0.00000 -0.00028 -0.00028 3.02251 D8 0.01403 -0.00001 0.00000 0.00007 0.00007 0.01410 D9 -0.13109 0.00001 0.00000 -0.00024 -0.00024 -0.13134 D10 3.02996 0.00001 0.00000 -0.00017 -0.00017 3.02979 D11 3.13230 0.00000 0.00000 -0.00021 -0.00021 3.13209 D12 0.01017 0.00000 0.00000 -0.00014 -0.00014 0.01003 D13 -2.90459 -0.00001 0.00000 0.00085 0.00085 -2.90373 D14 -1.07877 -0.00005 0.00000 -0.00014 -0.00014 -1.07891 D15 0.39378 0.00000 0.00000 0.00055 0.00055 0.39434 D16 0.10107 -0.00001 0.00000 0.00050 0.00050 0.10157 D17 1.92688 -0.00004 0.00000 -0.00049 -0.00049 1.92639 D18 -2.88375 0.00001 0.00000 0.00020 0.00020 -2.88355 D19 -0.02959 0.00001 0.00000 0.00004 0.00004 -0.02956 D20 3.12312 0.00001 0.00000 0.00008 0.00008 3.12320 D21 -3.03891 0.00000 0.00000 0.00038 0.00038 -3.03853 D22 0.11380 0.00000 0.00000 0.00042 0.00042 0.11422 D23 0.98736 0.00001 0.00000 0.00119 0.00119 0.98855 D24 -3.13361 0.00000 0.00000 0.00108 0.00108 -3.13253 D25 -1.17001 0.00001 0.00000 0.00130 0.00130 -1.16872 D26 -0.02024 0.00000 0.00000 0.00011 0.00011 -0.02013 D27 3.12230 0.00000 0.00000 0.00003 0.00003 3.12234 D28 -3.14152 0.00001 0.00000 0.00018 0.00018 -3.14134 D29 0.00102 0.00000 0.00000 0.00010 0.00010 0.00113 D30 0.02051 0.00000 0.00000 -0.00007 -0.00007 0.02043 D31 -3.12316 0.00000 0.00000 -0.00002 -0.00002 -3.12318 D32 -3.13268 0.00000 0.00000 -0.00012 -0.00012 -3.13280 D33 0.00684 0.00000 0.00000 -0.00007 -0.00007 0.00677 D34 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D35 -3.13766 0.00000 0.00000 0.00008 0.00008 -3.13758 D36 -3.13475 0.00000 0.00000 -0.00005 -0.00005 -3.13480 D37 0.00593 0.00000 0.00000 0.00003 0.00003 0.00595 D38 1.82196 -0.00001 0.00000 -0.00163 -0.00163 1.82033 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002455 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-6.346033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612766 -1.089159 1.085787 2 6 0 0.595414 -0.621335 0.634771 3 6 0 0.872055 0.807868 0.531582 4 6 0 -0.071698 1.735118 0.889230 5 1 0 1.381019 -2.607434 0.182308 6 1 0 -1.237206 -0.538373 1.781557 7 6 0 1.591634 -1.542498 0.092707 8 6 0 2.109752 1.224276 -0.118455 9 1 0 0.019947 2.782029 0.624360 10 6 0 3.004851 0.322999 -0.587799 11 6 0 2.736964 -1.095540 -0.475150 12 1 0 2.289057 2.296903 -0.201015 13 1 0 3.936440 0.629939 -1.057857 14 1 0 3.487472 -1.784439 -0.863234 15 16 0 -1.981534 -0.200915 -0.604079 16 8 0 -3.243778 -0.713905 -0.176999 17 8 0 -1.479724 1.161474 -0.526493 18 1 0 -0.892292 1.534117 1.568270 19 1 0 -0.853057 -2.144747 1.083955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371850 0.000000 3 C 2.471953 1.459383 0.000000 4 C 2.882348 2.462246 1.370538 0.000000 5 H 2.663946 2.183228 3.470637 4.633344 0.000000 6 H 1.085074 2.163445 2.797103 2.706181 3.700501 7 C 2.459900 1.461106 2.496923 3.760836 1.089255 8 C 3.770184 2.503368 1.458710 2.456646 3.911971 9 H 3.949600 3.451690 2.152211 1.083780 5.576221 10 C 4.228739 2.862138 2.457016 3.693351 3.437635 11 C 3.695573 2.458258 2.848570 4.214586 2.134634 12 H 4.641320 3.476072 2.182159 2.660338 5.002398 13 H 5.314677 3.948814 3.456650 4.591050 4.306829 14 H 4.592826 3.458443 3.937761 5.303404 2.491510 15 S 2.349074 2.890010 3.232698 3.102526 4.209097 16 O 2.942391 3.925167 4.444993 4.146884 5.010319 17 O 2.901105 2.972060 2.602965 2.077469 4.784445 18 H 2.681884 2.780407 2.171425 1.083916 4.923543 19 H 1.082594 2.149562 3.463967 3.962549 2.453190 6 7 8 9 10 6 H 0.000000 7 C 3.444244 0.000000 8 C 4.233096 2.822778 0.000000 9 H 3.734248 4.631889 2.710287 0.000000 10 C 4.934659 2.437283 1.354174 4.052877 0.000000 11 C 4.604040 1.354257 2.429439 4.860725 1.448001 12 H 4.940031 3.913268 1.090639 2.462815 2.135007 13 H 6.016131 3.397263 2.138341 4.774963 1.087670 14 H 5.556094 2.136950 3.391928 5.923622 2.179468 15 S 2.521737 3.879805 4.359543 3.796438 5.013859 16 O 2.809463 4.913300 5.693879 4.849292 6.347385 17 O 2.876698 4.138612 3.613139 2.489915 4.562698 18 H 2.111793 4.220514 3.457356 1.811196 4.615535 19 H 1.792947 2.705881 4.644819 5.024589 4.875242 11 12 13 14 15 11 C 0.000000 12 H 3.432846 0.000000 13 H 2.180727 2.495359 0.000000 14 H 1.090162 4.304890 2.463467 0.000000 15 S 4.804289 4.963819 5.993217 5.699538 0.000000 16 O 6.000318 6.299032 7.357810 6.850306 1.427872 17 O 4.783012 3.949537 5.468063 5.784879 1.453938 18 H 4.925664 3.719301 5.570524 6.008940 2.985948 19 H 4.052147 5.590374 5.935110 4.770907 2.810943 16 17 18 19 16 O 0.000000 17 O 2.598284 0.000000 18 H 3.691755 2.207255 0.000000 19 H 3.058245 3.730597 3.710814 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 -0.631592 -1.044384 1.105664 2 6 0 0.584632 -0.606426 0.646352 3 6 0 0.885379 0.815467 0.513796 4 6 0 -0.042893 1.765695 0.851066 5 1 0 1.337018 -2.614436 0.236112 6 1 0 -1.247188 -0.468824 1.789155 7 6 0 1.565604 -1.555287 0.124637 8 6 0 2.130398 1.197392 -0.143393 9 1 0 0.066566 2.805184 0.564604 10 6 0 3.010543 0.271623 -0.592928 11 6 0 2.718722 -1.139560 -0.451127 12 1 0 2.327802 2.264902 -0.248024 13 1 0 3.947520 0.553010 -1.068240 14 1 0 3.457812 -1.848906 -0.823990 15 16 0 -1.983944 -0.168568 -0.603792 16 8 0 -3.254967 -0.651263 -0.167531 17 8 0 -1.459321 1.186506 -0.553977 18 1 0 -0.867263 1.592688 1.533235 19 1 0 -0.889623 -2.095590 1.125500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113290 0.6908556 0.5919432 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3157956596 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\kz1015\Desktop\computational ts\EX3\EXO PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 0.000001 -0.000035 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778190530E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003420 0.000002166 -0.000000798 2 6 0.000001436 0.000001567 -0.000001767 3 6 0.000005368 -0.000005144 0.000000207 4 6 -0.000010630 0.000000360 -0.000008658 5 1 -0.000000002 0.000000028 -0.000000075 6 1 0.000000165 -0.000000515 -0.000000920 7 6 -0.000000895 0.000000143 0.000000548 8 6 -0.000001676 0.000000506 0.000001598 9 1 0.000001715 0.000001013 0.000001770 10 6 0.000000388 -0.000001536 -0.000000370 11 6 0.000000689 0.000001031 -0.000000295 12 1 0.000000047 -0.000000042 -0.000000001 13 1 -0.000000053 0.000000005 -0.000000001 14 1 -0.000000024 0.000000001 0.000000003 15 16 0.000001403 -0.000006860 0.000002996 16 8 0.000000465 -0.000000058 0.000000282 17 8 0.000004372 0.000006732 0.000004057 18 1 0.000000882 -0.000000156 0.000001991 19 1 -0.000000230 0.000000758 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010630 RMS 0.000002754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015632 RMS 0.000003170 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.08441 0.00548 0.00724 0.00880 0.01111 Eigenvalues --- 0.01669 0.01881 0.02241 0.02280 0.02421 Eigenvalues --- 0.02589 0.02777 0.03046 0.03256 0.04285 Eigenvalues --- 0.04947 0.06441 0.07033 0.07902 0.08470 Eigenvalues --- 0.10285 0.10719 0.10945 0.11133 0.11211 Eigenvalues --- 0.11401 0.14185 0.14843 0.15025 0.16478 Eigenvalues --- 0.20018 0.23931 0.25859 0.26251 0.26376 Eigenvalues --- 0.26673 0.27400 0.27502 0.27962 0.28059 Eigenvalues --- 0.29340 0.40525 0.41586 0.42564 0.45481 Eigenvalues --- 0.49703 0.62125 0.63774 0.67020 0.70791 Eigenvalues --- 0.87329 Eigenvectors required to have negative eigenvalues: R9 D1 D2 R19 D15 1 0.72503 0.29283 0.24898 -0.21127 -0.16718 A28 R1 R6 R4 D18 1 0.16516 -0.15223 -0.13551 0.13347 -0.13333 RFO step: Lambda0=3.057668362D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59242 0.00000 0.00000 -0.00001 -0.00001 2.59241 R2 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R3 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R4 2.75783 0.00000 0.00000 0.00001 0.00001 2.75784 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R7 2.75656 0.00000 0.00000 0.00000 0.00000 2.75657 R8 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R9 3.92585 -0.00001 0.00000 0.00012 0.00012 3.92597 R10 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R13 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73632 0.00000 0.00000 0.00000 0.00000 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74754 0.00001 0.00000 -0.00001 -0.00001 2.74753 A1 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A2 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A3 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A4 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A5 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A10 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A11 1.67303 -0.00001 0.00000 0.00003 0.00003 1.67306 A12 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A13 1.72895 0.00001 0.00000 0.00005 0.00005 1.72900 A14 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A15 1.43296 0.00000 0.00000 -0.00006 -0.00006 1.43290 A16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A17 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A18 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A20 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A21 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A22 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A23 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.24694 0.00000 0.00000 0.00002 0.00002 2.24697 A29 2.12825 -0.00002 0.00000 0.00000 0.00000 2.12825 D1 -0.49634 0.00000 0.00000 0.00010 0.00010 -0.49625 D2 2.77216 0.00000 0.00000 0.00008 0.00008 2.77223 D3 3.04829 0.00000 0.00000 0.00001 0.00001 3.04829 D4 0.03360 0.00000 0.00000 -0.00002 -0.00002 0.03359 D5 0.00419 0.00000 0.00000 -0.00003 -0.00003 0.00416 D6 -3.00421 0.00000 0.00000 -0.00004 -0.00004 -3.00425 D7 3.02251 0.00000 0.00000 -0.00001 -0.00001 3.02249 D8 0.01410 0.00000 0.00000 -0.00002 -0.00002 0.01408 D9 -0.13134 0.00000 0.00000 0.00003 0.00003 -0.13130 D10 3.02979 0.00000 0.00000 0.00003 0.00003 3.02982 D11 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D12 0.01003 0.00000 0.00000 0.00001 0.00001 0.01004 D13 -2.90373 0.00000 0.00000 -0.00004 -0.00004 -2.90378 D14 -1.07891 0.00001 0.00000 0.00003 0.00003 -1.07888 D15 0.39434 0.00000 0.00000 -0.00003 -0.00003 0.39431 D16 0.10157 0.00000 0.00000 -0.00004 -0.00004 0.10153 D17 1.92639 0.00001 0.00000 0.00004 0.00004 1.92643 D18 -2.88355 0.00000 0.00000 -0.00002 -0.00002 -2.88356 D19 -0.02956 0.00000 0.00000 0.00002 0.00002 -0.02954 D20 3.12320 0.00000 0.00000 0.00001 0.00001 3.12321 D21 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03853 D22 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D23 0.98855 0.00000 0.00000 -0.00013 -0.00013 0.98842 D24 -3.13253 0.00000 0.00000 -0.00011 -0.00011 -3.13265 D25 -1.16872 0.00000 0.00000 -0.00012 -0.00012 -1.16884 D26 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D27 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D28 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D29 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D30 0.02043 0.00000 0.00000 0.00000 0.00000 0.02043 D31 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D32 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D33 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D34 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D35 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D36 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D37 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00595 D38 1.82033 0.00000 0.00000 0.00011 0.00011 1.82045 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy= 4.203502D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,17) 2.0775 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.9926 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.8321 -DE/DX = 0.0 ! ! A3 A(6,1,19) 111.6103 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6114 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4944 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9029 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.1583 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4923 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.1096 -DE/DX = 0.0 ! ! A11 A(3,4,17) 95.8577 -DE/DX = 0.0 ! ! A12 A(3,4,18) 124.0098 -DE/DX = 0.0 ! ! A13 A(9,4,17) 99.0617 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3442 -DE/DX = 0.0 ! ! A15 A(17,4,18) 82.1028 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.0023 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6094 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3786 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6885 -DE/DX = 0.0 ! ! A20 A(3,8,12) 116.9991 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.183 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.8776 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.9393 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.8244 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.5296 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.646 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7402 -DE/DX = 0.0 ! ! A29 A(4,17,15) 121.9396 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.4384 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 158.833 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 174.6539 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 1.9253 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.2403 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -172.1287 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 173.1769 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.8079 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -7.525 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.5941 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.4556 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.5747 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.3716 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -61.8172 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 22.5938 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 5.8196 -DE/DX = 0.0 ! ! D17 D(8,3,4,17) 110.374 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.215 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.6936 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.946 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.0951 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 6.5444 -DE/DX = 0.0 ! ! D23 D(3,4,17,15) 56.6397 -DE/DX = 0.0 ! ! D24 D(9,4,17,15) -179.4809 -DE/DX = 0.0 ! ! D25 D(18,4,17,15) -66.9624 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) -1.1534 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 178.8967 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) -179.9855 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) 0.0646 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 1.1708 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -178.945 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) -179.4962 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) 0.388 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) 0.278 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) -179.7703 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) -179.6107 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) 0.3411 -DE/DX = 0.0 ! ! D38 D(16,15,17,4) 104.2973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612766 -1.089159 1.085787 2 6 0 0.595414 -0.621335 0.634771 3 6 0 0.872055 0.807868 0.531582 4 6 0 -0.071698 1.735118 0.889230 5 1 0 1.381019 -2.607434 0.182308 6 1 0 -1.237206 -0.538373 1.781557 7 6 0 1.591634 -1.542498 0.092707 8 6 0 2.109752 1.224276 -0.118455 9 1 0 0.019947 2.782029 0.624360 10 6 0 3.004851 0.322999 -0.587799 11 6 0 2.736964 -1.095540 -0.475150 12 1 0 2.289057 2.296903 -0.201015 13 1 0 3.936440 0.629939 -1.057857 14 1 0 3.487472 -1.784439 -0.863234 15 16 0 -1.981534 -0.200915 -0.604079 16 8 0 -3.243778 -0.713905 -0.176999 17 8 0 -1.479724 1.161474 -0.526493 18 1 0 -0.892292 1.534117 1.568270 19 1 0 -0.853057 -2.144747 1.083955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371850 0.000000 3 C 2.471953 1.459383 0.000000 4 C 2.882348 2.462246 1.370538 0.000000 5 H 2.663946 2.183228 3.470637 4.633344 0.000000 6 H 1.085074 2.163445 2.797103 2.706181 3.700501 7 C 2.459900 1.461106 2.496923 3.760836 1.089255 8 C 3.770184 2.503368 1.458710 2.456646 3.911971 9 H 3.949600 3.451690 2.152211 1.083780 5.576221 10 C 4.228739 2.862138 2.457016 3.693351 3.437635 11 C 3.695573 2.458258 2.848570 4.214586 2.134634 12 H 4.641320 3.476072 2.182159 2.660338 5.002398 13 H 5.314677 3.948814 3.456650 4.591050 4.306829 14 H 4.592826 3.458443 3.937761 5.303404 2.491510 15 S 2.349074 2.890010 3.232698 3.102526 4.209097 16 O 2.942391 3.925167 4.444993 4.146884 5.010319 17 O 2.901105 2.972060 2.602965 2.077469 4.784445 18 H 2.681884 2.780407 2.171425 1.083916 4.923543 19 H 1.082594 2.149562 3.463967 3.962549 2.453190 6 7 8 9 10 6 H 0.000000 7 C 3.444244 0.000000 8 C 4.233096 2.822778 0.000000 9 H 3.734248 4.631889 2.710287 0.000000 10 C 4.934659 2.437283 1.354174 4.052877 0.000000 11 C 4.604040 1.354257 2.429439 4.860725 1.448001 12 H 4.940031 3.913268 1.090639 2.462815 2.135007 13 H 6.016131 3.397263 2.138341 4.774963 1.087670 14 H 5.556094 2.136950 3.391928 5.923622 2.179468 15 S 2.521737 3.879805 4.359543 3.796438 5.013859 16 O 2.809463 4.913300 5.693879 4.849292 6.347385 17 O 2.876698 4.138612 3.613139 2.489915 4.562698 18 H 2.111793 4.220514 3.457356 1.811196 4.615535 19 H 1.792947 2.705881 4.644819 5.024589 4.875242 11 12 13 14 15 11 C 0.000000 12 H 3.432846 0.000000 13 H 2.180727 2.495359 0.000000 14 H 1.090162 4.304890 2.463467 0.000000 15 S 4.804289 4.963819 5.993217 5.699538 0.000000 16 O 6.000318 6.299032 7.357810 6.850306 1.427872 17 O 4.783012 3.949537 5.468063 5.784879 1.453938 18 H 4.925664 3.719301 5.570524 6.008940 2.985948 19 H 4.052147 5.590374 5.935110 4.770907 2.810943 16 17 18 19 16 O 0.000000 17 O 2.598284 0.000000 18 H 3.691755 2.207255 0.000000 19 H 3.058245 3.730597 3.710814 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 -0.631592 -1.044384 1.105664 2 6 0 0.584632 -0.606426 0.646352 3 6 0 0.885379 0.815467 0.513796 4 6 0 -0.042893 1.765695 0.851066 5 1 0 1.337018 -2.614436 0.236112 6 1 0 -1.247188 -0.468824 1.789155 7 6 0 1.565604 -1.555287 0.124637 8 6 0 2.130398 1.197392 -0.143393 9 1 0 0.066566 2.805184 0.564604 10 6 0 3.010543 0.271623 -0.592928 11 6 0 2.718722 -1.139560 -0.451127 12 1 0 2.327802 2.264902 -0.248024 13 1 0 3.947520 0.553010 -1.068240 14 1 0 3.457812 -1.848906 -0.823990 15 16 0 -1.983944 -0.168568 -0.603792 16 8 0 -3.254967 -0.651263 -0.167531 17 8 0 -1.459321 1.186506 -0.553977 18 1 0 -0.867263 1.592688 1.533235 19 1 0 -0.889623 -2.095590 1.125500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113290 0.6908556 0.5919432 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543456 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795489 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089152 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821418 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259796 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221142 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055101 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801853 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633179 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852406 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 0.823308 Mulliken charges: 1 1 C -0.543456 2 C 0.204511 3 C -0.142552 4 C -0.089152 5 H 0.160587 6 H 0.178582 7 C -0.259796 8 C -0.069776 9 H 0.147765 10 C -0.221142 11 C -0.055101 12 H 0.143322 13 H 0.154486 14 H 0.141273 15 S 1.198147 16 O -0.633179 17 O -0.638805 18 H 0.147594 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188182 2 C 0.204511 3 C -0.142552 4 C 0.206207 7 C -0.099209 8 C 0.073546 10 C -0.066655 11 C 0.086171 15 S 1.198147 16 O -0.633179 17 O -0.638805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5584 Z= -0.3803 Tot= 2.9002 N-N= 3.373157956596D+02 E-N=-6.031483949667D+02 KE=-3.430470957820D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|KZ1015|14-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.6127664505,-1.0891592523,1. 0857865326|C,0.5954136352,-0.6213351324,0.6347707992|C,0.8720554096,0. 8078677295,0.5315815547|C,-0.0716977308,1.735117716,0.8892296834|H,1.3 810187159,-2.6074338601,0.1823078652|H,-1.2372059697,-0.5383727769,1.7 815567197|C,1.5916342466,-1.5424977874,0.0927066332|C,2.1097519248,1.2 242764292,-0.1184549315|H,0.019946936,2.782029495,0.6243604877|C,3.004 8511376,0.3229992293,-0.5877985615|C,2.7369637348,-1.0955397614,-0.475 1502436|H,2.2890572925,2.2969025529,-0.2010154307|H,3.9364399942,0.629 9391382,-1.0578574443|H,3.4874716427,-1.7844385697,-0.8632338468|S,-1. 9815338457,-0.2009145048,-0.604079004|O,-3.2437781921,-0.7139047046,-0 .1769986888|O,-1.4797239034,1.161474136,-0.5264931508|H,-0.8922923548, 1.5341171514,1.5682702807|H,-0.8530572228,-2.1447472279,1.0839547456|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=7.807e-009|RMSF= 2.754e-006|Dipole=1.1056317,0.241409,-0.1458624|PG=C01 [X(C8H8O2S1)]|| @ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:02:54 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\kz1015\Desktop\computational ts\EX3\EXO PM6-3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6127664505,-1.0891592523,1.0857865326 C,0,0.5954136352,-0.6213351324,0.6347707992 C,0,0.8720554096,0.8078677295,0.5315815547 C,0,-0.0716977308,1.735117716,0.8892296834 H,0,1.3810187159,-2.6074338601,0.1823078652 H,0,-1.2372059697,-0.5383727769,1.7815567197 C,0,1.5916342466,-1.5424977874,0.0927066332 C,0,2.1097519248,1.2242764292,-0.1184549315 H,0,0.019946936,2.782029495,0.6243604877 C,0,3.0048511376,0.3229992293,-0.5877985615 C,0,2.7369637348,-1.0955397614,-0.4751502436 H,0,2.2890572925,2.2969025529,-0.2010154307 H,0,3.9364399942,0.6299391382,-1.0578574443 H,0,3.4874716427,-1.7844385697,-0.8632338468 S,0,-1.9815338457,-0.2009145048,-0.604079004 O,0,-3.2437781921,-0.7139047046,-0.1769986888 O,0,-1.4797239034,1.161474136,-0.5264931508 H,0,-0.8922923548,1.5341171514,1.5682702807 H,0,-0.8530572228,-2.1447472279,1.0839547456 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0826 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3705 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0838 calculate D2E/DX2 analytically ! ! R9 R(4,17) 2.0775 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.9926 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.8321 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 111.6103 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6114 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4944 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5122 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9029 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.1583 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.4923 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.1096 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 95.8577 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 124.0098 calculate D2E/DX2 analytically ! ! A13 A(9,4,17) 99.0617 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.3442 calculate D2E/DX2 analytically ! ! A15 A(17,4,18) 82.1028 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.0023 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6094 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3786 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6885 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 116.9991 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3092 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.183 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.8776 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.9393 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.8244 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.5296 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.646 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7402 calculate D2E/DX2 analytically ! ! A29 A(4,17,15) 121.9396 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.4384 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 158.833 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 174.6539 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 1.9253 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.2403 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -172.1287 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 173.1769 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.8079 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -7.525 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.5941 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.4556 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.5747 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.3716 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -61.8172 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 22.5938 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 5.8196 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,17) 110.374 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -165.215 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.6936 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.946 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.0951 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 6.5444 calculate D2E/DX2 analytically ! ! D23 D(3,4,17,15) 56.6397 calculate D2E/DX2 analytically ! ! D24 D(9,4,17,15) -179.4809 calculate D2E/DX2 analytically ! ! D25 D(18,4,17,15) -66.9624 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.1534 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 178.8967 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) -179.9855 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) 0.0646 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 1.1708 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -178.945 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) -179.4962 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) 0.388 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) 0.278 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) -179.7703 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) -179.6107 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) 0.3411 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,4) 104.2973 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 -0.612766 -1.089159 1.085787 2 6 0 0.595414 -0.621335 0.634771 3 6 0 0.872055 0.807868 0.531582 4 6 0 -0.071698 1.735118 0.889230 5 1 0 1.381019 -2.607434 0.182308 6 1 0 -1.237206 -0.538373 1.781557 7 6 0 1.591634 -1.542498 0.092707 8 6 0 2.109752 1.224276 -0.118455 9 1 0 0.019947 2.782029 0.624360 10 6 0 3.004851 0.322999 -0.587799 11 6 0 2.736964 -1.095540 -0.475150 12 1 0 2.289057 2.296903 -0.201015 13 1 0 3.936440 0.629939 -1.057857 14 1 0 3.487472 -1.784439 -0.863234 15 16 0 -1.981534 -0.200915 -0.604079 16 8 0 -3.243778 -0.713905 -0.176999 17 8 0 -1.479724 1.161474 -0.526493 18 1 0 -0.892292 1.534117 1.568270 19 1 0 -0.853057 -2.144747 1.083955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371850 0.000000 3 C 2.471953 1.459383 0.000000 4 C 2.882348 2.462246 1.370538 0.000000 5 H 2.663946 2.183228 3.470637 4.633344 0.000000 6 H 1.085074 2.163445 2.797103 2.706181 3.700501 7 C 2.459900 1.461106 2.496923 3.760836 1.089255 8 C 3.770184 2.503368 1.458710 2.456646 3.911971 9 H 3.949600 3.451690 2.152211 1.083780 5.576221 10 C 4.228739 2.862138 2.457016 3.693351 3.437635 11 C 3.695573 2.458258 2.848570 4.214586 2.134634 12 H 4.641320 3.476072 2.182159 2.660338 5.002398 13 H 5.314677 3.948814 3.456650 4.591050 4.306829 14 H 4.592826 3.458443 3.937761 5.303404 2.491510 15 S 2.349074 2.890010 3.232698 3.102526 4.209097 16 O 2.942391 3.925167 4.444993 4.146884 5.010319 17 O 2.901105 2.972060 2.602965 2.077469 4.784445 18 H 2.681884 2.780407 2.171425 1.083916 4.923543 19 H 1.082594 2.149562 3.463967 3.962549 2.453190 6 7 8 9 10 6 H 0.000000 7 C 3.444244 0.000000 8 C 4.233096 2.822778 0.000000 9 H 3.734248 4.631889 2.710287 0.000000 10 C 4.934659 2.437283 1.354174 4.052877 0.000000 11 C 4.604040 1.354257 2.429439 4.860725 1.448001 12 H 4.940031 3.913268 1.090639 2.462815 2.135007 13 H 6.016131 3.397263 2.138341 4.774963 1.087670 14 H 5.556094 2.136950 3.391928 5.923622 2.179468 15 S 2.521737 3.879805 4.359543 3.796438 5.013859 16 O 2.809463 4.913300 5.693879 4.849292 6.347385 17 O 2.876698 4.138612 3.613139 2.489915 4.562698 18 H 2.111793 4.220514 3.457356 1.811196 4.615535 19 H 1.792947 2.705881 4.644819 5.024589 4.875242 11 12 13 14 15 11 C 0.000000 12 H 3.432846 0.000000 13 H 2.180727 2.495359 0.000000 14 H 1.090162 4.304890 2.463467 0.000000 15 S 4.804289 4.963819 5.993217 5.699538 0.000000 16 O 6.000318 6.299032 7.357810 6.850306 1.427872 17 O 4.783012 3.949537 5.468063 5.784879 1.453938 18 H 4.925664 3.719301 5.570524 6.008940 2.985948 19 H 4.052147 5.590374 5.935110 4.770907 2.810943 16 17 18 19 16 O 0.000000 17 O 2.598284 0.000000 18 H 3.691755 2.207255 0.000000 19 H 3.058245 3.730597 3.710814 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 -0.631592 -1.044384 1.105664 2 6 0 0.584632 -0.606426 0.646352 3 6 0 0.885379 0.815467 0.513796 4 6 0 -0.042893 1.765695 0.851066 5 1 0 1.337018 -2.614436 0.236112 6 1 0 -1.247188 -0.468824 1.789155 7 6 0 1.565604 -1.555287 0.124637 8 6 0 2.130398 1.197392 -0.143393 9 1 0 0.066566 2.805184 0.564604 10 6 0 3.010543 0.271623 -0.592928 11 6 0 2.718722 -1.139560 -0.451127 12 1 0 2.327802 2.264902 -0.248024 13 1 0 3.947520 0.553010 -1.068240 14 1 0 3.457812 -1.848906 -0.823990 15 16 0 -1.983944 -0.168568 -0.603792 16 8 0 -3.254967 -0.651263 -0.167531 17 8 0 -1.459321 1.186506 -0.553977 18 1 0 -0.867263 1.592688 1.533235 19 1 0 -0.889623 -2.095590 1.125500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113290 0.6908556 0.5919432 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3157956596 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\kz1015\Desktop\computational ts\EX3\EXO PM6-3.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) = -0.372778190444E-02 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543457 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795489 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089152 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821418 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259796 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221142 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055101 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801853 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633179 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852406 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 0.823308 Mulliken charges: 1 1 C -0.543457 2 C 0.204511 3 C -0.142552 4 C -0.089152 5 H 0.160587 6 H 0.178582 7 C -0.259796 8 C -0.069776 9 H 0.147765 10 C -0.221142 11 C -0.055101 12 H 0.143322 13 H 0.154486 14 H 0.141273 15 S 1.198147 16 O -0.633179 17 O -0.638805 18 H 0.147594 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188182 2 C 0.204511 3 C -0.142552 4 C 0.206207 7 C -0.099209 8 C 0.073546 10 C -0.066655 11 C 0.086171 15 S 1.198147 16 O -0.633179 17 O -0.638805 APT charges: 1 1 C -0.885571 2 C 0.488918 3 C -0.430136 4 C 0.039371 5 H 0.183925 6 H 0.186819 7 C -0.407799 8 C 0.039182 9 H 0.185740 10 C -0.438988 11 C 0.118590 12 H 0.161256 13 H 0.201004 14 H 0.172898 15 S 1.399847 16 O -0.835894 17 O -0.536322 18 H 0.129421 19 H 0.227721 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.471031 2 C 0.488918 3 C -0.430136 4 C 0.354531 7 C -0.223874 8 C 0.200438 10 C -0.237983 11 C 0.291487 15 S 1.399847 16 O -0.835894 17 O -0.536322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5584 Z= -0.3803 Tot= 2.9002 N-N= 3.373157956596D+02 E-N=-6.031483949583D+02 KE=-3.430470957680D+01 Exact polarizability: 159.970 11.122 117.256 -17.455 0.061 47.190 Approx polarizability: 127.262 14.940 106.598 -18.812 -1.835 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.6623 -1.4726 -0.4153 -0.2261 0.2040 0.5183 Low frequencies --- 1.3147 66.1109 96.0068 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2677935 37.4142722 41.2757277 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.6623 66.1109 96.0068 Red. masses -- 7.2549 7.5119 5.8483 Frc consts -- 0.5286 0.0193 0.0318 IR Inten -- 33.3578 3.0368 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.08 0.27 -0.02 0.07 0.13 0.04 -0.07 -0.15 2 6 0.00 -0.02 0.06 -0.01 0.03 0.12 0.06 -0.05 -0.09 3 6 0.02 0.06 0.06 -0.01 0.01 0.03 0.02 -0.04 -0.13 4 6 0.31 0.10 0.29 0.03 0.04 0.10 0.04 -0.05 -0.03 5 1 0.00 -0.02 -0.03 0.00 -0.01 0.29 0.24 -0.04 0.21 6 1 -0.04 0.06 -0.07 -0.03 0.11 0.08 0.01 -0.09 -0.17 7 6 0.02 -0.02 -0.02 -0.04 -0.01 0.14 0.18 -0.04 0.12 8 6 0.05 0.01 -0.01 -0.10 -0.03 -0.16 -0.01 -0.03 -0.17 9 1 0.39 0.14 0.47 0.01 0.03 0.07 0.01 -0.05 -0.02 10 6 0.01 0.01 -0.02 -0.16 -0.06 -0.21 0.11 -0.02 0.03 11 6 -0.01 -0.02 -0.01 -0.11 -0.05 -0.03 0.22 -0.02 0.22 12 1 0.05 0.01 -0.02 -0.12 -0.04 -0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 -0.23 -0.09 -0.38 0.11 0.00 0.04 14 1 0.00 0.00 -0.03 -0.14 -0.08 -0.04 0.34 -0.01 0.43 15 16 -0.12 0.04 -0.11 0.13 0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 0.12 -0.22 -0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 -0.04 0.11 0.24 -0.18 0.11 0.17 18 1 -0.02 0.04 -0.14 0.12 0.06 0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 -0.04 0.07 0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7768 158.3461 218.2946 Red. masses -- 4.9993 13.1324 5.5488 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9401 6.9541 38.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 2 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 3 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 4 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 5 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 0.03 -0.06 -0.21 6 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 7 6 0.13 -0.02 0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 8 6 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 9 1 -0.11 -0.09 0.17 -0.04 -0.01 0.13 -0.22 -0.13 -0.33 10 6 -0.14 0.07 -0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 11 6 0.04 0.05 0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 12 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 13 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 14 1 0.11 0.09 0.08 0.00 -0.05 0.16 0.01 0.05 -0.16 15 16 0.03 0.01 -0.06 0.11 0.14 -0.18 0.01 0.13 0.06 16 8 -0.03 0.25 0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 17 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 18 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 19 1 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2827 291.8120 303.9983 Red. masses -- 3.7027 10.5480 10.8890 Frc consts -- 0.1249 0.5292 0.5929 IR Inten -- 8.2928 42.1456 109.5496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 2 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 4 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 5 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 6 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 7 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 8 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 9 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 10 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 11 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0481 419.6478 436.5582 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6091 4.4544 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 2 6 0.05 -0.01 -0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 3 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 5 1 0.04 -0.03 0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 6 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 7 6 0.03 -0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 8 6 0.04 0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 9 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 0.20 0.02 0.09 10 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 0.07 0.05 0.13 11 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 0.24 0.07 0.47 14 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 0.11 0.07 0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 13 14 15 A A A Frequencies -- 448.2671 489.3962 558.2149 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6062 0.5121 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 2 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 3 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 4 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 5 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 6 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 7 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 8 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 9 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 10 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 11 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5519 712.6873 747.4947 Red. masses -- 1.4215 1.7272 1.1258 Frc consts -- 0.4193 0.5169 0.3706 IR Inten -- 21.3576 0.7072 7.5446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 2 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 3 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 4 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 5 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 6 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 7 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 8 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 9 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 10 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 11 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7901 822.3781 855.4562 Red. masses -- 1.2854 5.2314 2.8850 Frc consts -- 0.5016 2.0845 1.2439 IR Inten -- 51.7086 5.3818 28.6288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 2 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 5 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 6 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 7 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 8 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 9 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 10 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 11 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3553 897.8433 945.4776 Red. masses -- 4.4527 1.6009 1.5382 Frc consts -- 2.0937 0.7603 0.8102 IR Inten -- 84.2934 16.3617 6.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 -0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 2 6 0.02 0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 3 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 4 6 0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 0.04 -0.06 5 1 0.03 0.13 0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 6 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 7 6 -0.06 0.12 -0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 8 6 -0.06 -0.09 0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 9 1 -0.05 -0.17 -0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 10 6 -0.01 0.00 0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 11 6 -0.04 0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 12 1 -0.25 -0.07 -0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 -0.08 -0.06 0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 15 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 17 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 0.01 0.02 0.00 18 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 0.03 0.09 -0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6367 962.5814 985.6935 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0107 1.4700 3.7757 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 2 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 5 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 6 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 7 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 8 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 9 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 10 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 11 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 -0.13 0.01 -0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 14 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 28 29 30 A A A Frequencies -- 1040.5406 1058.0241 1106.3702 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5125 19.8660 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 -0.02 -0.01 2 6 0.02 0.00 0.04 0.00 0.00 0.01 -0.01 0.04 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.01 4 6 -0.01 0.02 -0.01 0.08 0.01 0.09 0.01 0.01 -0.01 5 1 0.07 -0.02 0.07 0.01 0.00 -0.01 -0.53 0.07 0.28 6 1 0.43 -0.20 0.55 0.11 -0.06 0.15 0.06 0.02 0.02 7 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 8 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.06 0.00 9 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 -0.05 0.02 0.02 10 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 0.13 -0.05 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 -0.49 0.18 0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 0.04 0.34 -0.02 14 1 0.01 0.02 -0.03 0.00 0.01 0.00 -0.07 -0.29 0.03 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 0.02 -0.05 -0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1166.9200 1178.5329 1194.4459 Red. masses -- 1.3700 11.5486 1.0587 Frc consts -- 1.0992 9.4507 0.8900 IR Inten -- 11.9863 266.7574 1.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 2 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 5 1 -0.29 0.02 0.15 -0.11 0.02 0.06 0.24 -0.08 -0.12 6 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 7 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 8 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 9 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 10 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 14 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4438 1301.9226 1322.5825 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0051 27.1081 23.0331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 2 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 4 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 5 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 6 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 7 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 8 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 9 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 10 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 11 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 14 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 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 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 37 38 39 A A A Frequencies -- 1359.6748 1382.1735 1448.0937 Red. masses -- 1.9049 1.9546 6.5209 Frc consts -- 2.0749 2.2001 8.0565 IR Inten -- 7.2006 14.5365 16.7500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 0.05 -0.02 -0.03 2 6 -0.04 0.09 0.03 -0.04 0.09 0.02 -0.11 0.35 0.06 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 -0.25 -0.28 0.12 4 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 0.05 0.01 -0.02 5 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 -0.07 -0.02 0.04 6 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 0.06 0.04 0.00 7 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 0.18 -0.15 -0.09 8 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 0.22 0.06 -0.12 9 1 -0.27 0.03 0.20 -0.29 0.03 0.17 -0.22 0.02 0.09 10 6 -0.03 0.07 0.01 0.04 0.14 -0.02 -0.07 -0.18 0.03 11 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 0.19 0.00 12 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 -0.15 0.39 0.08 14 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 -0.29 -0.25 0.14 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.6981 1651.0727 1658.7941 Red. masses -- 8.3352 9.6259 9.8552 Frc consts -- 12.1467 15.4605 15.9773 IR Inten -- 140.3520 98.4792 18.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 2 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 5 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 6 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 7 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 8 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 9 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 10 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 11 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 14 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2693 2707.7571 2709.9249 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6864 34.7815 63.6460 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 2 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 5 1 -0.04 0.18 0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 6 1 0.02 0.01 0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 7 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 10 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 0.14 -0.05 0.01 0.05 0.00 0.00 0.00 0.00 13 1 0.09 0.25 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 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 -0.01 0.01 -0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 19 1 0.00 0.02 0.00 -0.02 -0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8973 2746.8367 2756.4946 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5723 50.1977 71.8287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 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 0.01 0.00 5 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 6 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 7 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 8 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 9 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 10 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 11 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 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 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2228 2765.5644 2776.0031 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1421 209.4946 111.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 2 6 0.00 0.00 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 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 5 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 6 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 7 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 10 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 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 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 -- 897.287912612.327633048.84166 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01133 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.13 155.07 227.82 314.08 (Kelvin) 344.27 419.85 437.39 500.76 603.78 628.11 644.96 704.13 803.15 1018.01 1025.40 1075.48 1170.86 1183.22 1230.81 1285.34 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.76 2375.52 2386.63 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856705D-44 -44.067169 -101.468406 Total V=0 0.399970D+17 16.602027 38.227581 Vib (Bot) 0.104574D-57 -57.980576 -133.505211 Vib (Bot) 1 0.312125D+01 0.494329 1.138234 Vib (Bot) 2 0.213925D+01 0.330263 0.760458 Vib (Bot) 3 0.190122D+01 0.279033 0.642497 Vib (Bot) 4 0.127738D+01 0.106320 0.244810 Vib (Bot) 5 0.906778D+00 -0.042499 -0.097858 Vib (Bot) 6 0.819720D+00 -0.086334 -0.198792 Vib (Bot) 7 0.654682D+00 -0.183970 -0.423606 Vib (Bot) 8 0.624170D+00 -0.204697 -0.471332 Vib (Bot) 9 0.530768D+00 -0.275095 -0.633430 Vib (Bot) 10 0.418533D+00 -0.378270 -0.870998 Vib (Bot) 11 0.397069D+00 -0.401134 -0.923645 Vib (Bot) 12 0.383094D+00 -0.416695 -0.959476 Vib (Bot) 13 0.338975D+00 -0.469832 -1.081827 Vib (Bot) 14 0.278912D+00 -0.554534 -1.276861 Vib (V=0) 0.488225D+03 2.688620 6.190776 Vib (V=0) 1 0.366105D+01 0.563605 1.297749 Vib (V=0) 2 0.269691D+01 0.430866 0.992106 Vib (V=0) 3 0.246587D+01 0.391970 0.902545 Vib (V=0) 4 0.187175D+01 0.272248 0.626874 Vib (V=0) 5 0.153549D+01 0.186248 0.428852 Vib (V=0) 6 0.146018D+01 0.164406 0.378558 Vib (V=0) 7 0.132378D+01 0.121815 0.280489 Vib (V=0) 8 0.129974D+01 0.113857 0.262166 Vib (V=0) 9 0.122919D+01 0.089618 0.206354 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113849D+01 0.056328 0.129699 Vib (V=0) 12 0.112989D+01 0.053036 0.122120 Vib (V=0) 13 0.110407D+01 0.042998 0.099006 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956960D+06 5.980894 13.771516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003419 0.000002166 -0.000000798 2 6 0.000001436 0.000001566 -0.000001765 3 6 0.000005367 -0.000005142 0.000000210 4 6 -0.000010630 0.000000360 -0.000008660 5 1 -0.000000002 0.000000028 -0.000000075 6 1 0.000000165 -0.000000515 -0.000000920 7 6 -0.000000894 0.000000142 0.000000548 8 6 -0.000001674 0.000000506 0.000001597 9 1 0.000001714 0.000001012 0.000001769 10 6 0.000000388 -0.000001535 -0.000000370 11 6 0.000000688 0.000001030 -0.000000295 12 1 0.000000047 -0.000000042 -0.000000001 13 1 -0.000000053 0.000000005 -0.000000001 14 1 -0.000000024 0.000000001 0.000000003 15 16 0.000001405 -0.000006859 0.000002993 16 8 0.000000465 -0.000000058 0.000000283 17 8 0.000004370 0.000006732 0.000004058 18 1 0.000000883 -0.000000156 0.000001991 19 1 -0.000000230 0.000000758 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010630 RMS 0.000002754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015631 RMS 0.000003170 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 --- -0.04916 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20326 0.24759 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27554 0.27991 0.28044 Eigenvalues --- 0.31122 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64045 0.64520 0.67272 0.71104 Eigenvalues --- 0.96922 Eigenvectors required to have negative eigenvalues: R9 D1 D2 D15 R19 1 -0.74603 -0.32286 -0.27505 0.21023 0.16783 D18 A28 R1 R4 R6 1 0.16633 -0.15393 0.12893 -0.11368 0.11286 Angle between quadratic step and forces= 96.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59240 R2 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R3 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R4 2.75783 0.00000 0.00000 0.00001 0.00001 2.75785 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R7 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R8 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R9 3.92585 -0.00001 0.00000 0.00018 0.00018 3.92602 R10 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R13 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74754 0.00001 0.00000 -0.00002 -0.00002 2.74753 A1 2.14663 0.00000 0.00000 0.00002 0.00002 2.14664 A2 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A3 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A4 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A5 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11015 -0.00001 0.00000 0.00000 0.00000 2.11016 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A10 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A11 1.67303 -0.00001 0.00000 0.00001 0.00001 1.67305 A12 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A13 1.72895 0.00001 0.00000 0.00007 0.00007 1.72903 A14 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A15 1.43296 0.00000 0.00000 -0.00008 -0.00008 1.43289 A16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A17 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A18 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A20 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A21 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A22 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A23 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.24694 0.00000 0.00000 0.00003 0.00003 2.24697 A29 2.12825 -0.00002 0.00000 -0.00002 -0.00002 2.12823 D1 -0.49634 0.00000 0.00000 0.00012 0.00012 -0.49622 D2 2.77216 0.00000 0.00000 0.00009 0.00009 2.77225 D3 3.04829 0.00000 0.00000 0.00001 0.00001 3.04830 D4 0.03360 0.00000 0.00000 -0.00001 -0.00001 0.03359 D5 0.00419 0.00000 0.00000 -0.00004 -0.00004 0.00415 D6 -3.00421 0.00000 0.00000 -0.00005 -0.00005 -3.00427 D7 3.02251 0.00000 0.00000 -0.00002 -0.00002 3.02249 D8 0.01410 0.00000 0.00000 -0.00003 -0.00003 0.01407 D9 -0.13134 0.00000 0.00000 0.00004 0.00004 -0.13130 D10 3.02979 0.00000 0.00000 0.00004 0.00004 3.02983 D11 3.13209 0.00000 0.00000 0.00002 0.00002 3.13211 D12 0.01003 0.00000 0.00000 0.00001 0.00001 0.01004 D13 -2.90373 0.00000 0.00000 -0.00007 -0.00007 -2.90380 D14 -1.07891 0.00001 0.00000 0.00003 0.00003 -1.07889 D15 0.39434 0.00000 0.00000 -0.00006 -0.00006 0.39428 D16 0.10157 0.00000 0.00000 -0.00006 -0.00006 0.10151 D17 1.92639 0.00001 0.00000 0.00004 0.00004 1.92643 D18 -2.88355 0.00000 0.00000 -0.00004 -0.00004 -2.88359 D19 -0.02956 0.00000 0.00000 0.00003 0.00003 -0.02953 D20 3.12320 0.00000 0.00000 0.00002 0.00002 3.12322 D21 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03852 D22 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D23 0.98855 0.00000 0.00000 -0.00010 -0.00010 0.98845 D24 -3.13253 0.00000 0.00000 -0.00007 -0.00007 -3.13261 D25 -1.16872 0.00000 0.00000 -0.00009 -0.00009 -1.16881 D26 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D27 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D28 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D29 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D30 0.02043 0.00000 0.00000 -0.00001 -0.00001 0.02043 D31 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D32 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D33 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D34 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D35 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D36 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D37 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00595 D38 1.82033 0.00000 0.00000 0.00008 0.00008 1.82042 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy= 6.056630D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,17) 2.0775 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.9926 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.8321 -DE/DX = 0.0 ! ! A3 A(6,1,19) 111.6103 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6114 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4944 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9029 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.1583 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4923 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.1096 -DE/DX = 0.0 ! ! A11 A(3,4,17) 95.8577 -DE/DX = 0.0 ! ! A12 A(3,4,18) 124.0098 -DE/DX = 0.0 ! ! A13 A(9,4,17) 99.0617 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3442 -DE/DX = 0.0 ! ! A15 A(17,4,18) 82.1028 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.0023 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6094 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3786 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6885 -DE/DX = 0.0 ! ! A20 A(3,8,12) 116.9991 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.183 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.8776 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.9393 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.8244 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.5296 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.646 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7402 -DE/DX = 0.0 ! ! A29 A(4,17,15) 121.9396 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.4384 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 158.833 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 174.6539 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 1.9253 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.2403 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -172.1287 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 173.1769 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.8079 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -7.525 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.5941 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.4556 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.5747 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.3716 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -61.8172 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 22.5938 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 5.8196 -DE/DX = 0.0 ! ! D17 D(8,3,4,17) 110.374 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.215 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.6936 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.946 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.0951 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 6.5444 -DE/DX = 0.0 ! ! D23 D(3,4,17,15) 56.6397 -DE/DX = 0.0 ! ! D24 D(9,4,17,15) -179.4809 -DE/DX = 0.0 ! ! D25 D(18,4,17,15) -66.9624 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) -1.1534 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 178.8967 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) -179.9855 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) 0.0646 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 1.1708 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -178.945 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) -179.4962 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) 0.388 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) 0.278 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) -179.7703 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) -179.6107 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) 0.3411 -DE/DX = 0.0 ! ! 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:02:58 2017.