Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7360. 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 11-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ ejr15_opttspm6.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; ------------------------ tutorial3_ejr15_opttspm6 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.49369 -1.21166 0.2438 C -1.41249 -1.41277 -0.54164 C -0.49998 -0.32145 -0.89122 C -0.79409 1.00891 -0.34056 C -1.97281 1.14832 0.51673 C -2.78468 0.10297 0.78769 H 1.21938 0.19883 -2.08726 H -3.17579 -2.02344 0.49644 H -1.18031 -2.39716 -0.94738 C 0.63939 -0.57394 -1.59806 C 0.06078 2.05166 -0.51206 H -2.16928 2.14101 0.92293 H -3.66637 0.20643 1.41667 H -0.04429 2.98477 0.02701 S 2.08915 -0.26258 0.28907 O 1.89065 -1.40195 1.11561 O 1.7828 1.13101 0.47814 H 0.88736 -1.56709 -1.94874 H 0.86061 2.07317 -1.24289 Add virtual bond connecting atoms C11 and O17 Dist= 4.14D+00. Add virtual bond connecting atoms H19 and O17 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3514 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4522 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4649 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4696 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3644 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4642 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3592 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.351 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.088 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.082 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.1894 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4215 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4393 calculate D2E/DX2 analytically ! ! R20 R(17,19) 2.168 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8449 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6373 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5174 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7496 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4176 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8325 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4084 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.3955 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.9234 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8214 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.4222 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4744 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8388 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7343 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4258 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3266 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7109 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9616 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3116 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.9467 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6933 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.4993 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 96.6046 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.37 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 102.33 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.9718 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 132.0621 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.0068 calculate D2E/DX2 analytically ! ! A29 A(15,17,19) 114.0187 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7191 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4417 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5168 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3225 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1289 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7865 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6448 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0129 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.7134 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.8297 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4404 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.3241 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0843 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0103 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.936 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0099 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 164.6491 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 2.1245 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -21.506 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 175.9695 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.9153 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.4657 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9015 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.4795 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -168.8162 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -59.6296 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 16.0911 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 4.9503 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 114.1368 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -170.1425 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.9563 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4009 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4424 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2004 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 40.0674 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 165.4447 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) -103.1775 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -134.7976 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493686 -1.211662 0.243802 2 6 0 -1.412490 -1.412766 -0.541637 3 6 0 -0.499977 -0.321453 -0.891221 4 6 0 -0.794090 1.008913 -0.340560 5 6 0 -1.972805 1.148322 0.516728 6 6 0 -2.784677 0.102968 0.787693 7 1 0 1.219382 0.198825 -2.087262 8 1 0 -3.175785 -2.023436 0.496439 9 1 0 -1.180305 -2.397163 -0.947381 10 6 0 0.639393 -0.573942 -1.598055 11 6 0 0.060775 2.051656 -0.512061 12 1 0 -2.169285 2.141006 0.922927 13 1 0 -3.666369 0.206430 1.416670 14 1 0 -0.044291 2.984770 0.027006 15 16 0 2.089155 -0.262576 0.289070 16 8 0 1.890646 -1.401947 1.115608 17 8 0 1.782797 1.131008 0.478138 18 1 0 0.887362 -1.567093 -1.948740 19 1 0 0.860612 2.073173 -1.242887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351422 0.000000 3 C 2.460818 1.464873 0.000000 4 C 2.856757 2.507465 1.469559 0.000000 5 C 2.432145 2.827236 2.512326 1.464154 0.000000 6 C 1.452152 2.438742 2.866834 2.460920 1.351045 7 H 4.605454 3.451512 2.158101 2.785907 4.227572 8 H 1.089982 2.135352 3.461545 3.945653 3.392289 9 H 2.132909 1.089759 2.185079 3.481199 3.916904 10 C 3.689893 2.455579 1.364379 2.478225 3.776517 11 C 4.212582 3.764785 2.467762 1.359235 2.451503 12 H 3.436107 3.917522 3.484455 2.183849 1.090424 13 H 2.182153 3.396577 3.953613 3.461477 2.136636 14 H 4.863803 4.640436 3.461488 2.145067 2.707681 15 S 4.680304 3.778165 2.846078 3.213444 4.306040 16 O 4.474217 3.695576 3.303015 3.891077 4.667846 17 O 4.881734 4.209583 3.032465 2.706570 3.755840 18 H 4.045375 2.700569 2.143519 3.471215 4.651082 19 H 4.924602 4.220251 2.776528 2.164459 3.461191 6 7 8 9 10 6 C 0.000000 7 H 4.930217 0.000000 8 H 2.181602 5.561605 0.000000 9 H 3.440225 3.714429 2.491230 0.000000 10 C 4.227796 1.082996 4.587322 2.656843 0.000000 11 C 3.685559 2.693810 5.300827 4.639157 2.899646 12 H 2.133212 4.931163 4.305521 5.007106 4.649190 13 H 1.087979 6.012334 2.461666 4.306733 5.313862 14 H 4.048845 3.718668 5.925264 5.586158 3.971483 15 S 4.912890 2.572227 5.555468 4.095686 2.400000 16 O 4.922494 3.642999 5.141823 3.831073 3.100838 17 O 4.691962 2.787056 5.876937 4.822869 2.919727 18 H 4.874530 1.802191 4.764065 2.442741 1.082043 19 H 4.614444 2.086831 6.008324 4.923065 2.679981 11 12 13 14 15 11 C 0.000000 12 H 2.653364 0.000000 13 H 4.584372 2.495521 0.000000 14 H 1.082744 2.455649 4.771770 0.000000 15 S 3.179907 4.930851 5.883664 3.894294 0.000000 16 O 4.233805 5.391909 5.792921 4.916536 1.421526 17 O 2.189394 4.103277 5.606166 2.641629 1.439333 18 H 3.980281 5.598175 5.933619 5.048862 2.855497 19 H 1.083655 3.725000 5.572390 1.806236 3.051546 16 17 18 19 16 O 0.000000 17 O 2.614165 0.000000 18 H 3.228634 3.737819 0.000000 19 H 4.324341 2.167955 3.708164 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493686 -1.211662 -0.243802 2 6 0 1.412490 -1.412766 0.541637 3 6 0 0.499977 -0.321453 0.891221 4 6 0 0.794090 1.008913 0.340560 5 6 0 1.972805 1.148322 -0.516728 6 6 0 2.784677 0.102968 -0.787693 7 1 0 -1.219382 0.198825 2.087262 8 1 0 3.175785 -2.023436 -0.496439 9 1 0 1.180305 -2.397163 0.947381 10 6 0 -0.639393 -0.573942 1.598055 11 6 0 -0.060775 2.051656 0.512061 12 1 0 2.169285 2.141006 -0.922927 13 1 0 3.666369 0.206429 -1.416670 14 1 0 0.044291 2.984770 -0.027006 15 16 0 -2.089155 -0.262576 -0.289070 16 8 0 -1.890646 -1.401947 -1.115608 17 8 0 -1.782797 1.131008 -0.478138 18 1 0 -0.887362 -1.567093 1.948740 19 1 0 -0.860612 2.073173 1.242887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6351177 0.7977375 0.6789057 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 339.8557738297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.606322242987E-02 A.U. after 22 cycles NFock= 21 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.26D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.14D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.14D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.28D-09 Max=3.04D-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 -- -1.17169 -1.09772 -1.08780 -1.01590 -0.99019 Alpha occ. eigenvalues -- -0.90316 -0.84372 -0.77135 -0.74309 -0.71446 Alpha occ. eigenvalues -- -0.63224 -0.61023 -0.59186 -0.56183 -0.54161 Alpha occ. eigenvalues -- -0.53561 -0.52711 -0.51967 -0.50893 -0.49487 Alpha occ. eigenvalues -- -0.48038 -0.45252 -0.43879 -0.43242 -0.42602 Alpha occ. eigenvalues -- -0.40059 -0.38251 -0.34321 -0.31318 Alpha virt. eigenvalues -- -0.03404 -0.00836 0.02189 0.03394 0.04329 Alpha virt. eigenvalues -- 0.09353 0.10612 0.14019 0.14296 0.15688 Alpha virt. eigenvalues -- 0.16880 0.18396 0.19030 0.19548 0.20786 Alpha virt. eigenvalues -- 0.21002 0.21451 0.21657 0.21757 0.22416 Alpha virt. eigenvalues -- 0.22480 0.22655 0.23362 0.29021 0.29960 Alpha virt. eigenvalues -- 0.30507 0.31111 0.34143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068613 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.234049 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.827925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.105470 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.093593 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.198706 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856708 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839327 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.506243 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150763 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854830 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851170 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.820091 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610089 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633703 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828292 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845056 Mulliken charges: 1 1 C -0.068613 2 C -0.234049 3 C 0.172075 4 C -0.105470 5 C -0.093593 6 C -0.198706 7 H 0.171924 8 H 0.143292 9 H 0.160673 10 C -0.506243 11 C -0.150763 12 H 0.145170 13 H 0.152702 14 H 0.148830 15 S 1.179909 16 O -0.610089 17 O -0.633703 18 H 0.171708 19 H 0.154944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074679 2 C -0.073375 3 C 0.172075 4 C -0.105470 5 C 0.051577 6 C -0.046003 10 C -0.162610 11 C 0.153012 15 S 1.179909 16 O -0.610089 17 O -0.633703 APT charges: 1 1 C -0.068613 2 C -0.234049 3 C 0.172075 4 C -0.105470 5 C -0.093593 6 C -0.198706 7 H 0.171924 8 H 0.143292 9 H 0.160673 10 C -0.506243 11 C -0.150763 12 H 0.145170 13 H 0.152702 14 H 0.148830 15 S 1.179909 16 O -0.610089 17 O -0.633703 18 H 0.171708 19 H 0.154944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.074679 2 C -0.073375 3 C 0.172075 4 C -0.105470 5 C 0.051577 6 C -0.046003 10 C -0.162610 11 C 0.153012 15 S 1.179909 16 O -0.610089 17 O -0.633703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3972 Y= 1.1753 Z= 2.2777 Tot= 2.5937 N-N= 3.398557738297D+02 E-N=-6.082806615083D+02 KE=-3.437771946507D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.727 -6.786 123.937 -22.711 1.551 48.754 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 -0.000003842 -0.000017826 -0.000002936 2 6 0.000002062 -0.000007576 -0.000004590 3 6 0.000004611 0.000006029 0.000000939 4 6 0.000015887 -0.000008203 -0.000010829 5 6 -0.000013664 -0.000000721 0.000007522 6 6 -0.000003610 0.000019630 0.000007748 7 1 0.000004183 -0.000007654 -0.000000232 8 1 -0.000000413 0.000005090 0.000003810 9 1 0.000004052 -0.000000379 -0.000001012 10 6 -0.001565293 -0.000331491 -0.002009051 11 6 -0.003579867 0.001924515 -0.002057612 12 1 0.000002586 0.000001718 0.000002089 13 1 -0.000001346 -0.000004584 -0.000004057 14 1 0.000000207 0.000001878 0.000000989 15 16 0.001565501 0.000341514 0.002016785 16 8 -0.000004876 -0.000006658 0.000003759 17 8 0.003574229 -0.001920877 0.002059007 18 1 0.000002616 0.000005126 -0.000006422 19 1 -0.000003023 0.000000471 -0.000005909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579867 RMS 0.000979532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006548343 RMS 0.001411613 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01103 0.00377 0.00523 0.00815 0.01028 Eigenvalues --- 0.01314 0.01799 0.01900 0.02244 0.02297 Eigenvalues --- 0.02458 0.02515 0.02820 0.03019 0.03050 Eigenvalues --- 0.03404 0.05577 0.06925 0.08115 0.08483 Eigenvalues --- 0.09265 0.10359 0.10775 0.10936 0.11144 Eigenvalues --- 0.11249 0.12906 0.14721 0.14866 0.16449 Eigenvalues --- 0.17844 0.23182 0.25873 0.26235 0.26497 Eigenvalues --- 0.26811 0.27330 0.27474 0.27837 0.28024 Eigenvalues --- 0.32555 0.39746 0.40976 0.44363 0.45135 Eigenvalues --- 0.49550 0.58833 0.64951 0.69650 0.71209 Eigenvalues --- 0.82396 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.72851 -0.31553 0.31073 0.25048 -0.23459 R20 D15 D25 A27 D10 1 -0.17970 0.11893 0.11524 -0.11135 -0.09186 RFO step: Lambda0=2.187014070D-03 Lambda=-4.18998878D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04866272 RMS(Int)= 0.00778813 Iteration 2 RMS(Cart)= 0.02053744 RMS(Int)= 0.00049997 Iteration 3 RMS(Cart)= 0.00012367 RMS(Int)= 0.00049197 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00049197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55382 -0.00013 0.00000 0.00584 0.00585 2.55966 R2 2.74417 -0.00023 0.00000 -0.00806 -0.00807 2.73609 R3 2.05977 0.00000 0.00000 0.00035 0.00035 2.06011 R4 2.76821 0.00010 0.00000 -0.00957 -0.00956 2.75865 R5 2.05935 0.00000 0.00000 -0.00045 -0.00045 2.05890 R6 2.77706 0.00099 0.00000 -0.02231 -0.02229 2.75477 R7 2.57830 -0.00020 0.00000 0.02252 0.02252 2.60082 R8 2.76685 0.00015 0.00000 -0.01057 -0.01058 2.75627 R9 2.56858 0.00098 0.00000 0.02170 0.02170 2.59028 R10 2.55311 -0.00011 0.00000 0.00577 0.00575 2.55885 R11 2.06060 0.00000 0.00000 -0.00011 -0.00011 2.06049 R12 2.05598 0.00000 0.00000 -0.00049 -0.00049 2.05549 R13 2.04657 0.00000 0.00000 0.00171 0.00171 2.04827 R14 2.04477 0.00000 0.00000 0.00161 0.00161 2.04638 R15 2.04609 0.00000 0.00000 0.00142 0.00142 2.04751 R16 4.13736 0.00557 0.00000 -0.27524 -0.27527 3.86208 R17 2.04781 0.00000 0.00000 0.00181 0.00229 2.05010 R18 2.68630 0.00001 0.00000 0.01078 0.01078 2.69708 R19 2.71994 -0.00026 0.00000 0.02971 0.02971 2.74965 R20 4.09684 0.00099 0.00000 -0.03464 -0.03485 4.06199 A1 2.10914 -0.00004 0.00000 -0.00050 -0.00055 2.10859 A2 2.12297 0.00002 0.00000 -0.00256 -0.00253 2.12044 A3 2.05107 0.00001 0.00000 0.00305 0.00308 2.05414 A4 2.12493 0.00028 0.00000 -0.00299 -0.00300 2.12193 A5 2.11914 -0.00014 0.00000 -0.00124 -0.00123 2.11790 A6 2.03911 -0.00014 0.00000 0.00423 0.00424 2.04335 A7 2.04916 -0.00017 0.00000 0.00307 0.00288 2.05204 A8 2.10130 -0.00102 0.00000 0.00104 0.00086 2.10216 A9 2.12796 0.00127 0.00000 -0.00729 -0.00746 2.12050 A10 2.05637 -0.00046 0.00000 0.00617 0.00597 2.06234 A11 2.11922 0.00262 0.00000 -0.00919 -0.00932 2.10990 A12 2.10267 -0.00210 0.00000 -0.00004 -0.00019 2.10248 A13 2.12649 0.00039 0.00000 -0.00335 -0.00341 2.12308 A14 2.03740 -0.00019 0.00000 0.00497 0.00499 2.04238 A15 2.11928 -0.00019 0.00000 -0.00166 -0.00164 2.11764 A16 2.10010 0.00000 0.00000 -0.00259 -0.00265 2.09744 A17 2.05444 -0.00001 0.00000 0.00401 0.00405 2.05849 A18 2.12863 0.00000 0.00000 -0.00144 -0.00140 2.12723 A19 2.15219 0.00001 0.00000 -0.00968 -0.01147 2.14072 A20 2.12837 0.00000 0.00000 -0.01320 -0.01499 2.11338 A21 1.96687 -0.00001 0.00000 -0.00486 -0.00680 1.96007 A22 2.13802 -0.00048 0.00000 -0.00634 -0.00688 2.13114 A23 1.68607 0.00655 0.00000 0.02594 0.02596 1.71203 A24 2.17067 -0.00053 0.00000 -0.00647 -0.00765 2.16302 A25 1.78600 -0.00450 0.00000 -0.06852 -0.06855 1.71745 A26 1.97173 0.00095 0.00000 0.00792 0.00741 1.97914 A27 2.30492 0.00000 0.00000 -0.03779 -0.03779 2.26713 A28 2.11197 0.00425 0.00000 0.01607 0.01471 2.12668 A29 1.99000 0.00293 0.00000 -0.00561 -0.00370 1.98630 D1 -0.01255 0.00027 0.00000 -0.00256 -0.00261 -0.01516 D2 3.13185 0.00055 0.00000 -0.00347 -0.00348 3.12837 D3 3.13316 -0.00007 0.00000 -0.00139 -0.00145 3.13171 D4 -0.00563 0.00021 0.00000 -0.00230 -0.00232 -0.00794 D5 -0.00225 -0.00024 0.00000 0.00848 0.00841 0.00616 D6 -3.13787 -0.00027 0.00000 0.00993 0.00990 -3.12797 D7 3.13539 0.00009 0.00000 0.00734 0.00728 -3.14051 D8 -0.00023 0.00005 0.00000 0.00879 0.00877 0.00854 D9 0.01245 0.00020 0.00000 -0.02038 -0.02030 -0.00785 D10 3.05135 0.00114 0.00000 -0.05509 -0.05511 2.99624 D11 -3.13183 -0.00007 0.00000 -0.01952 -0.01948 3.13188 D12 -0.09292 0.00087 0.00000 -0.05423 -0.05429 -0.14721 D13 0.00147 -0.00067 0.00000 0.03672 0.03680 0.03827 D14 3.03705 -0.00008 0.00000 0.00395 0.00403 3.04109 D15 -3.03576 -0.00148 0.00000 0.07146 0.07147 -2.96429 D16 -0.00017 -0.00090 0.00000 0.03869 0.03870 0.03853 D17 2.87367 -0.00044 0.00000 -0.10610 -0.10585 2.76782 D18 0.03708 -0.00044 0.00000 0.01030 0.00993 0.04701 D19 -0.37535 0.00045 0.00000 -0.14176 -0.14140 -0.51675 D20 3.07125 0.00045 0.00000 -0.02537 -0.02562 3.04563 D21 -0.01597 0.00073 0.00000 -0.03260 -0.03264 -0.04861 D22 3.13227 0.00046 0.00000 -0.02582 -0.02589 3.10638 D23 -3.05261 -0.00015 0.00000 0.00044 0.00057 -3.05204 D24 0.09563 -0.00042 0.00000 0.00721 0.00731 0.10295 D25 -2.94640 -0.00219 0.00000 0.06789 0.06785 -2.87854 D26 -1.04073 -0.00324 0.00000 -0.00035 -0.00042 -1.04115 D27 0.28084 -0.00115 0.00000 0.14299 0.14293 0.42377 D28 0.08640 -0.00148 0.00000 0.03461 0.03468 0.12108 D29 1.99206 -0.00252 0.00000 -0.03363 -0.03359 1.95847 D30 -2.96955 -0.00044 0.00000 0.10971 0.10976 -2.85979 D31 0.01669 -0.00028 0.00000 0.00979 0.00976 0.02645 D32 -3.13114 -0.00024 0.00000 0.00829 0.00823 -3.12291 D33 -3.13186 0.00001 0.00000 0.00272 0.00275 -3.12911 D34 0.00350 0.00004 0.00000 0.00122 0.00122 0.00472 D35 0.69931 -0.00026 0.00000 0.00798 0.00862 0.70792 D36 2.88756 0.00018 0.00000 -0.01006 -0.01004 2.87752 D37 -1.80079 0.00010 0.00000 0.01393 0.01291 -1.78788 D38 -2.35266 -0.00009 0.00000 -0.00619 -0.00516 -2.35782 Item Value Threshold Converged? Maximum Force 0.006548 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.145905 0.001800 NO RMS Displacement 0.053203 0.001200 NO Predicted change in Energy= 1.062510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504388 -1.208910 0.225454 2 6 0 -1.422946 -1.410883 -0.564736 3 6 0 -0.500038 -0.327294 -0.888990 4 6 0 -0.787822 0.991560 -0.338647 5 6 0 -1.945909 1.134633 0.536425 6 6 0 -2.773716 0.094715 0.794995 7 1 0 1.221242 0.169425 -2.101141 8 1 0 -3.197724 -2.017032 0.459307 9 1 0 -1.205277 -2.390993 -0.987896 10 6 0 0.678912 -0.589400 -1.548965 11 6 0 0.092711 2.029377 -0.501323 12 1 0 -2.124322 2.121398 0.964624 13 1 0 -3.648015 0.201333 1.433246 14 1 0 0.027548 2.937344 0.086311 15 16 0 2.047675 -0.216408 0.251660 16 8 0 1.831815 -1.328099 1.120300 17 8 0 1.705587 1.186707 0.428919 18 1 0 0.924840 -1.591443 -1.877742 19 1 0 0.816191 2.089002 -1.307524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354515 0.000000 3 C 2.456960 1.459816 0.000000 4 C 2.847258 2.495241 1.457764 0.000000 5 C 2.429155 2.822356 2.501916 1.458556 0.000000 6 C 1.447879 2.437268 2.860683 2.456267 1.354087 7 H 4.603604 3.442331 2.163064 2.796181 4.233111 8 H 1.090166 2.136801 3.456967 3.936493 3.392046 9 H 2.134767 1.089523 2.183116 3.469504 3.911793 10 C 3.696722 2.461980 1.376296 2.472977 3.769725 11 C 4.214218 3.759870 2.460800 1.370717 2.456311 12 H 3.432459 3.912528 3.474230 2.182036 1.090363 13 H 2.180695 3.397368 3.947403 3.456120 2.138341 14 H 4.860194 4.629780 3.447814 2.152090 2.710517 15 S 4.659081 3.760117 2.793604 3.138104 4.225532 16 O 4.429178 3.666015 3.236727 3.791021 4.547214 17 O 4.848121 4.185994 2.982260 2.616167 3.653450 18 H 4.040961 2.696049 2.146154 3.460337 4.636905 19 H 4.924682 4.220741 2.783185 2.171626 3.455455 6 7 8 9 10 6 C 0.000000 7 H 4.934863 0.000000 8 H 2.179895 5.555515 0.000000 9 H 3.437651 3.699061 2.490800 0.000000 10 C 4.228806 1.083898 4.593429 2.666591 0.000000 11 C 3.693205 2.700448 5.303131 4.632623 2.880829 12 H 2.134931 4.939829 4.305129 5.001865 4.639469 13 H 1.087718 6.016858 2.464237 4.306861 5.314239 14 H 4.053375 3.724410 5.923457 5.573594 3.941614 15 S 4.861874 2.523396 5.549737 4.104512 2.292353 16 O 4.831267 3.604589 5.119356 3.846838 2.999973 17 O 4.624999 2.769595 5.857246 4.824981 2.849674 18 H 4.864768 1.799561 4.757988 2.443052 1.082897 19 H 4.613588 2.116287 6.007721 4.925327 2.692763 11 12 13 14 15 11 C 0.000000 12 H 2.659455 0.000000 13 H 4.591006 2.495576 0.000000 14 H 1.083496 2.463279 4.775956 0.000000 15 S 3.071224 4.835205 5.831942 3.748920 0.000000 16 O 4.114218 5.251122 5.697862 4.745368 1.427231 17 O 2.043725 3.978546 5.535404 2.449066 1.455052 18 H 3.961983 5.582259 5.923486 5.017225 2.772333 19 H 1.084868 3.716224 5.568146 1.812297 3.043439 16 17 18 19 16 O 0.000000 17 O 2.611166 0.000000 18 H 3.143280 3.694370 0.000000 19 H 4.313050 2.149511 3.725940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529331 -1.143264 -0.231772 2 6 0 1.444538 -1.397531 0.538478 3 6 0 0.486299 -0.350194 0.878954 4 6 0 0.742109 0.990680 0.367394 5 6 0 1.906290 1.190582 -0.488241 6 6 0 2.767379 0.182370 -0.763167 7 1 0 -1.263736 0.063872 2.080941 8 1 0 3.248914 -1.924418 -0.477660 9 1 0 1.250457 -2.394494 0.932760 10 6 0 -0.692571 -0.663893 1.516173 11 6 0 -0.170427 1.997827 0.545716 12 1 0 2.061002 2.193191 -0.887903 13 1 0 3.646041 0.331294 -1.386790 14 1 0 -0.124614 2.922677 -0.016883 15 16 0 -2.049198 -0.282747 -0.291912 16 8 0 -1.790058 -1.364110 -1.186613 17 8 0 -1.746218 1.133927 -0.427615 18 1 0 -0.913080 -1.681069 1.815162 19 1 0 -0.905307 2.014899 1.343587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6684573 0.8184912 0.6957164 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8177419454 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_opttspm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.016314 0.005887 -0.011250 Ang= -2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564891858340E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000948544 0.001043408 0.000850456 2 6 0.001218208 0.000668881 -0.000912669 3 6 -0.004696289 0.001651702 0.003145261 4 6 -0.003616882 -0.005061943 0.000424804 5 6 0.001217712 0.000644360 -0.001265505 6 6 -0.000389026 -0.001631339 -0.000215855 7 1 -0.000347013 0.000119428 -0.000772141 8 1 0.000024666 0.000002688 0.000032551 9 1 0.000036630 -0.000004674 0.000052062 10 6 0.005000363 0.000173808 0.000296699 11 6 0.006388688 0.001236847 0.002049016 12 1 -0.000002517 -0.000008256 -0.000005276 13 1 0.000031154 -0.000015045 0.000022193 14 1 -0.000529260 0.000547185 -0.000169980 15 16 0.000168359 -0.004109898 -0.001667889 16 8 -0.000134540 -0.000554419 0.000322496 17 8 -0.002945592 0.005312616 -0.001124840 18 1 -0.000077035 -0.000196277 -0.000287668 19 1 -0.000399082 0.000180929 -0.000773714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388688 RMS 0.001953957 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 0.004669680 RMS 0.001285640 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02970 0.00394 0.00562 0.00818 0.01031 Eigenvalues --- 0.01328 0.01798 0.01920 0.02247 0.02304 Eigenvalues --- 0.02463 0.02510 0.02828 0.03041 0.03075 Eigenvalues --- 0.03413 0.05578 0.06930 0.08124 0.08456 Eigenvalues --- 0.09247 0.10359 0.10775 0.10936 0.11144 Eigenvalues --- 0.11249 0.12901 0.14721 0.14862 0.16438 Eigenvalues --- 0.17831 0.23163 0.25848 0.26234 0.26493 Eigenvalues --- 0.26809 0.27314 0.27473 0.27833 0.28024 Eigenvalues --- 0.32280 0.39741 0.40968 0.44332 0.45004 Eigenvalues --- 0.49549 0.58817 0.64949 0.69648 0.71205 Eigenvalues --- 0.82379 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.71496 -0.31779 0.30983 0.25906 -0.24691 R20 A27 R19 D15 R7 1 -0.16612 -0.12749 0.12391 0.10388 0.10074 RFO step: Lambda0=1.124348789D-03 Lambda=-4.50159798D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02762652 RMS(Int)= 0.00038015 Iteration 2 RMS(Cart)= 0.00047799 RMS(Int)= 0.00010047 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00010047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55966 0.00093 0.00000 -0.00141 -0.00141 2.55825 R2 2.73609 -0.00094 0.00000 0.00205 0.00204 2.73814 R3 2.06011 -0.00001 0.00000 -0.00015 -0.00015 2.05996 R4 2.75865 -0.00104 0.00000 0.00225 0.00225 2.76090 R5 2.05890 -0.00001 0.00000 0.00017 0.00017 2.05907 R6 2.75477 -0.00306 0.00000 0.00666 0.00666 2.76143 R7 2.60082 0.00427 0.00000 -0.00592 -0.00592 2.59490 R8 2.75627 -0.00122 0.00000 0.00286 0.00286 2.75913 R9 2.59028 0.00378 0.00000 -0.00594 -0.00594 2.58434 R10 2.55885 0.00098 0.00000 -0.00138 -0.00139 2.55747 R11 2.06049 -0.00001 0.00000 0.00003 0.00003 2.06052 R12 2.05549 -0.00001 0.00000 0.00023 0.00023 2.05572 R13 2.04827 0.00030 0.00000 -0.00055 -0.00055 2.04772 R14 2.04638 0.00025 0.00000 -0.00063 -0.00063 2.04575 R15 2.04751 0.00040 0.00000 -0.00041 -0.00041 2.04710 R16 3.86208 -0.00344 0.00000 0.14638 0.14645 4.00853 R17 2.05010 0.00027 0.00000 -0.00106 -0.00090 2.04921 R18 2.69708 0.00065 0.00000 -0.00378 -0.00378 2.69330 R19 2.74965 0.00467 0.00000 -0.00864 -0.00864 2.74101 R20 4.06199 -0.00021 0.00000 0.02436 0.02421 4.08620 A1 2.10859 -0.00026 0.00000 0.00001 0.00000 2.10860 A2 2.12044 0.00013 0.00000 0.00076 0.00077 2.12121 A3 2.05414 0.00012 0.00000 -0.00078 -0.00077 2.05337 A4 2.12193 -0.00035 0.00000 0.00065 0.00064 2.12257 A5 2.11790 0.00018 0.00000 0.00035 0.00036 2.11826 A6 2.04335 0.00017 0.00000 -0.00100 -0.00100 2.04235 A7 2.05204 0.00053 0.00000 -0.00007 -0.00013 2.05191 A8 2.10216 0.00124 0.00000 0.00009 0.00004 2.10220 A9 2.12050 -0.00181 0.00000 0.00227 0.00222 2.12273 A10 2.06234 0.00070 0.00000 -0.00203 -0.00209 2.06025 A11 2.10990 -0.00281 0.00000 0.00354 0.00350 2.11340 A12 2.10248 0.00206 0.00000 0.00068 0.00064 2.10312 A13 2.12308 -0.00039 0.00000 0.00107 0.00105 2.12413 A14 2.04238 0.00020 0.00000 -0.00139 -0.00139 2.04100 A15 2.11764 0.00019 0.00000 0.00036 0.00037 2.11801 A16 2.09744 -0.00025 0.00000 0.00110 0.00108 2.09852 A17 2.05849 0.00012 0.00000 -0.00126 -0.00125 2.05724 A18 2.12723 0.00013 0.00000 0.00017 0.00018 2.12741 A19 2.14072 -0.00027 0.00000 0.00360 0.00335 2.14407 A20 2.11338 -0.00004 0.00000 0.00635 0.00610 2.11948 A21 1.96007 0.00001 0.00000 0.00430 0.00404 1.96411 A22 2.13114 0.00040 0.00000 0.00216 0.00204 2.13318 A23 1.71203 -0.00385 0.00000 -0.00753 -0.00768 1.70435 A24 2.16302 -0.00008 0.00000 0.00155 0.00141 2.16443 A25 1.71745 0.00297 0.00000 0.03971 0.03966 1.75710 A26 1.97914 -0.00035 0.00000 -0.00061 -0.00060 1.97854 A27 2.26713 0.00017 0.00000 0.01380 0.01380 2.28093 A28 2.12668 -0.00235 0.00000 -0.01030 -0.01059 2.11609 A29 1.98630 -0.00168 0.00000 0.00437 0.00481 1.99111 D1 -0.01516 -0.00015 0.00000 0.00090 0.00089 -0.01427 D2 3.12837 -0.00028 0.00000 0.00109 0.00109 3.12946 D3 3.13171 0.00004 0.00000 0.00060 0.00059 3.13230 D4 -0.00794 -0.00009 0.00000 0.00079 0.00079 -0.00716 D5 0.00616 0.00008 0.00000 -0.00526 -0.00527 0.00090 D6 -3.12797 0.00016 0.00000 -0.00549 -0.00549 -3.13346 D7 -3.14051 -0.00010 0.00000 -0.00496 -0.00497 3.13770 D8 0.00854 -0.00003 0.00000 -0.00519 -0.00520 0.00335 D9 -0.00785 -0.00001 0.00000 0.01246 0.01247 0.00462 D10 2.99624 -0.00050 0.00000 0.03109 0.03109 3.02733 D11 3.13188 0.00011 0.00000 0.01228 0.01229 -3.13902 D12 -0.14721 -0.00038 0.00000 0.03091 0.03090 -0.11631 D13 0.03827 0.00026 0.00000 -0.02118 -0.02116 0.01711 D14 3.04109 0.00005 0.00000 -0.00323 -0.00322 3.03787 D15 -2.96429 0.00049 0.00000 -0.03983 -0.03983 -3.00411 D16 0.03853 0.00028 0.00000 -0.02188 -0.02188 0.01665 D17 2.76782 -0.00053 0.00000 0.03991 0.03994 2.80776 D18 0.04701 0.00037 0.00000 -0.00259 -0.00263 0.04438 D19 -0.51675 -0.00083 0.00000 0.05908 0.05913 -0.45762 D20 3.04563 0.00007 0.00000 0.01659 0.01656 3.06218 D21 -0.04861 -0.00032 0.00000 0.01773 0.01772 -0.03089 D22 3.10638 -0.00026 0.00000 0.01422 0.01421 3.12058 D23 -3.05204 0.00029 0.00000 -0.00037 -0.00035 -3.05239 D24 0.10295 0.00035 0.00000 -0.00389 -0.00387 0.09908 D25 -2.87854 0.00080 0.00000 -0.03511 -0.03512 -2.91367 D26 -1.04115 0.00191 0.00000 0.00894 0.00885 -1.03231 D27 0.42377 0.00104 0.00000 -0.06013 -0.06005 0.36372 D28 0.12108 0.00047 0.00000 -0.01695 -0.01695 0.10413 D29 1.95847 0.00158 0.00000 0.02710 0.02702 1.98550 D30 -2.85979 0.00071 0.00000 -0.04198 -0.04188 -2.90166 D31 0.02645 0.00014 0.00000 -0.00433 -0.00434 0.02211 D32 -3.12291 0.00006 0.00000 -0.00410 -0.00411 -3.12701 D33 -3.12911 0.00008 0.00000 -0.00068 -0.00068 -3.12979 D34 0.00472 0.00000 0.00000 -0.00045 -0.00045 0.00427 D35 0.70792 -0.00044 0.00000 -0.02173 -0.02171 0.68622 D36 2.87752 -0.00027 0.00000 -0.01071 -0.01060 2.86692 D37 -1.78788 0.00001 0.00000 0.01506 0.01473 -1.77315 D38 -2.35782 0.00014 0.00000 0.02199 0.02232 -2.33550 Item Value Threshold Converged? Maximum Force 0.004670 0.000450 NO RMS Force 0.001286 0.000300 NO Maximum Displacement 0.103071 0.001800 NO RMS Displacement 0.027570 0.001200 NO Predicted change in Energy= 3.558508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499187 -1.210629 0.235377 2 6 0 -1.415258 -1.411844 -0.550307 3 6 0 -0.499803 -0.323703 -0.885619 4 6 0 -0.791102 0.998646 -0.336165 5 6 0 -1.960611 1.141250 0.526224 6 6 0 -2.781465 0.098012 0.789691 7 1 0 1.213515 0.190505 -2.099717 8 1 0 -3.186121 -2.021586 0.477771 9 1 0 -1.188240 -2.394511 -0.962714 10 6 0 0.662268 -0.578401 -1.571402 11 6 0 0.079415 2.040102 -0.502994 12 1 0 -2.149634 2.131115 0.942594 13 1 0 -3.661045 0.203961 1.420968 14 1 0 -0.007444 2.961397 0.060182 15 16 0 2.071401 -0.247785 0.266884 16 8 0 1.845441 -1.364418 1.123249 17 8 0 1.760130 1.157817 0.443766 18 1 0 0.908732 -1.575275 -1.914102 19 1 0 0.835370 2.080380 -1.279409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353769 0.000000 3 C 2.457806 1.461007 0.000000 4 C 2.850459 2.499178 1.461288 0.000000 5 C 2.430225 2.823937 2.504666 1.460070 0.000000 6 C 1.448960 2.437577 2.861903 2.457690 1.353352 7 H 4.604346 3.446540 2.161921 2.789569 4.227832 8 H 1.090085 2.136513 3.458027 3.939596 3.392308 9 H 2.134380 1.089610 2.183606 3.473298 3.913451 10 C 3.695803 2.460361 1.373163 2.474909 3.773160 11 C 4.214456 3.761943 2.463629 1.367575 2.455389 12 H 3.433599 3.914156 3.477130 2.182503 1.090379 13 H 2.180964 3.397103 3.948700 3.457690 2.137885 14 H 4.862641 4.634638 3.453815 2.150256 2.710165 15 S 4.671010 3.765584 2.818708 3.179808 4.272446 16 O 4.437089 3.665405 3.258652 3.829533 4.595742 17 O 4.877986 4.204096 3.011555 2.672529 3.721692 18 H 4.045632 2.699551 2.146668 3.464736 4.644118 19 H 4.923879 4.218120 2.778015 2.169163 3.458293 6 7 8 9 10 6 C 0.000000 7 H 4.931237 0.000000 8 H 2.180306 5.558201 0.000000 9 H 3.438307 3.707224 2.491104 0.000000 10 C 4.229846 1.083608 4.592602 2.663294 0.000000 11 C 3.691529 2.693829 5.303107 4.635093 2.887520 12 H 2.134502 4.932787 4.305263 5.003575 4.644184 13 H 1.087841 6.013048 2.463378 4.306827 5.315770 14 H 4.052944 3.719374 5.925242 5.579099 3.954839 15 S 4.893180 2.555165 5.552691 4.092139 2.339713 16 O 4.863972 3.633817 5.115186 3.823029 3.046123 17 O 4.676424 2.775570 5.880065 4.825983 2.877613 18 H 4.871134 1.801479 4.763200 2.444091 1.082565 19 H 4.614375 2.094642 6.007179 4.921376 2.680362 11 12 13 14 15 11 C 0.000000 12 H 2.658320 0.000000 13 H 4.589563 2.495422 0.000000 14 H 1.083280 2.461097 4.775353 0.000000 15 S 3.129720 4.892124 5.864889 3.829252 0.000000 16 O 4.165846 5.311498 5.733222 4.824517 1.425233 17 O 2.121222 4.059851 5.590519 2.554281 1.450481 18 H 3.968620 5.590317 5.930535 5.031756 2.805482 19 H 1.084394 3.721575 5.570524 1.811361 3.056002 16 17 18 19 16 O 0.000000 17 O 2.613551 0.000000 18 H 3.185496 3.708668 0.000000 19 H 4.319681 2.162322 3.711069 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513326 -1.176593 -0.230978 2 6 0 1.426464 -1.401471 0.544166 3 6 0 0.492327 -0.330327 0.882666 4 6 0 0.768135 1.001465 0.348230 5 6 0 1.942032 1.169755 -0.503501 6 6 0 2.780357 0.141407 -0.770475 7 1 0 -1.237814 0.146616 2.088086 8 1 0 3.214125 -1.974886 -0.475712 9 1 0 1.210928 -2.391351 0.945329 10 6 0 -0.671096 -0.608870 1.556788 11 6 0 -0.119071 2.028232 0.518166 12 1 0 2.119502 2.166308 -0.908856 13 1 0 3.663123 0.266506 -1.393750 14 1 0 -0.041592 2.956135 -0.035448 15 16 0 -2.070721 -0.281358 -0.289302 16 8 0 -1.821522 -1.386155 -1.154525 17 8 0 -1.779069 1.130355 -0.450237 18 1 0 -0.905324 -1.612567 1.887959 19 1 0 -0.881532 2.049761 1.288945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6534046 0.8078909 0.6868885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8069596244 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_opttspm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.009863 -0.002270 0.004875 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543089530788E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203349 -0.000243191 -0.000210144 2 6 -0.000282078 -0.000160757 0.000200720 3 6 0.001021431 -0.000398813 -0.000704467 4 6 0.000974981 0.001202301 0.000053254 5 6 -0.000322864 -0.000139097 0.000303459 6 6 0.000090322 0.000387670 0.000056977 7 1 0.000148697 -0.000036989 0.000259794 8 1 -0.000002889 -0.000004205 0.000000784 9 1 0.000007790 -0.000007040 0.000010584 10 6 -0.001122086 -0.000105420 -0.000155089 11 6 -0.001743731 -0.000147291 -0.000669556 12 1 -0.000003937 0.000005628 -0.000003167 13 1 -0.000010871 0.000004039 -0.000007397 14 1 0.000157417 -0.000136494 0.000022633 15 16 -0.000023600 0.001047113 0.000270555 16 8 0.000027330 0.000104079 -0.000066113 17 8 0.000721387 -0.001354998 0.000401418 18 1 0.000005712 0.000040236 0.000016069 19 1 0.000153639 -0.000056772 0.000219688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743731 RMS 0.000486417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139703 RMS 0.000300726 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04020 0.00380 0.00640 0.00821 0.01031 Eigenvalues --- 0.01315 0.01798 0.01923 0.02246 0.02304 Eigenvalues --- 0.02482 0.02525 0.02839 0.03045 0.03184 Eigenvalues --- 0.03430 0.05605 0.06943 0.08142 0.08475 Eigenvalues --- 0.09259 0.10361 0.10775 0.10936 0.11145 Eigenvalues --- 0.11249 0.12920 0.14721 0.14868 0.16447 Eigenvalues --- 0.17842 0.23180 0.25869 0.26235 0.26497 Eigenvalues --- 0.26811 0.27326 0.27474 0.27837 0.28024 Eigenvalues --- 0.32462 0.39744 0.40975 0.44339 0.45054 Eigenvalues --- 0.49551 0.58821 0.64951 0.69649 0.71205 Eigenvalues --- 0.82389 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.71623 -0.31412 0.30579 0.25200 -0.24421 R20 R19 A27 R7 D15 1 -0.15815 0.13347 -0.12558 0.10848 0.10750 RFO step: Lambda0=6.009180519D-05 Lambda=-2.20669207D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519463 RMS(Int)= 0.00002435 Iteration 2 RMS(Cart)= 0.00003871 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55825 -0.00020 0.00000 0.00040 0.00040 2.55866 R2 2.73814 0.00022 0.00000 -0.00051 -0.00051 2.73763 R3 2.05996 0.00001 0.00000 0.00005 0.00005 2.06001 R4 2.76090 0.00025 0.00000 -0.00066 -0.00066 2.76024 R5 2.05907 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.76143 0.00082 0.00000 -0.00151 -0.00151 2.75992 R7 2.59490 -0.00086 0.00000 0.00176 0.00176 2.59666 R8 2.75913 0.00033 0.00000 -0.00068 -0.00068 2.75845 R9 2.58434 -0.00089 0.00000 0.00141 0.00141 2.58575 R10 2.55747 -0.00023 0.00000 0.00036 0.00036 2.55783 R11 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R12 2.05572 0.00000 0.00000 -0.00004 -0.00004 2.05568 R13 2.04772 -0.00008 0.00000 0.00015 0.00015 2.04787 R14 2.04575 -0.00004 0.00000 0.00024 0.00024 2.04599 R15 2.04710 -0.00012 0.00000 0.00002 0.00002 2.04712 R16 4.00853 0.00088 0.00000 -0.03022 -0.03021 3.97831 R17 2.04921 -0.00004 0.00000 0.00022 0.00024 2.04944 R18 2.69330 -0.00013 0.00000 0.00104 0.00104 2.69433 R19 2.74101 -0.00114 0.00000 0.00215 0.00215 2.74316 R20 4.08620 0.00005 0.00000 -0.00342 -0.00343 4.08277 A1 2.10860 0.00007 0.00000 0.00003 0.00003 2.10863 A2 2.12121 -0.00003 0.00000 -0.00021 -0.00021 2.12099 A3 2.05337 -0.00003 0.00000 0.00018 0.00018 2.05355 A4 2.12257 0.00009 0.00000 -0.00021 -0.00021 2.12235 A5 2.11826 -0.00005 0.00000 -0.00009 -0.00009 2.11817 A6 2.04235 -0.00005 0.00000 0.00030 0.00030 2.04266 A7 2.05191 -0.00014 0.00000 0.00011 0.00011 2.05202 A8 2.10220 -0.00035 0.00000 0.00004 0.00004 2.10224 A9 2.12273 0.00050 0.00000 -0.00054 -0.00054 2.12219 A10 2.06025 -0.00019 0.00000 0.00054 0.00054 2.06079 A11 2.11340 0.00073 0.00000 -0.00091 -0.00091 2.11249 A12 2.10312 -0.00053 0.00000 0.00011 0.00011 2.10323 A13 2.12413 0.00010 0.00000 -0.00031 -0.00031 2.12382 A14 2.04100 -0.00005 0.00000 0.00035 0.00035 2.04135 A15 2.11801 -0.00005 0.00000 -0.00004 -0.00004 2.11797 A16 2.09852 0.00007 0.00000 -0.00021 -0.00021 2.09831 A17 2.05724 -0.00003 0.00000 0.00028 0.00028 2.05752 A18 2.12741 -0.00003 0.00000 -0.00008 -0.00007 2.12733 A19 2.14407 0.00009 0.00000 -0.00069 -0.00071 2.14337 A20 2.11948 0.00001 0.00000 -0.00141 -0.00143 2.11806 A21 1.96411 -0.00002 0.00000 -0.00095 -0.00097 1.96315 A22 2.13318 -0.00011 0.00000 -0.00021 -0.00022 2.13295 A23 1.70435 0.00078 0.00000 -0.00052 -0.00053 1.70382 A24 2.16443 0.00007 0.00000 -0.00022 -0.00022 2.16421 A25 1.75710 -0.00061 0.00000 -0.00747 -0.00747 1.74963 A26 1.97854 0.00006 0.00000 0.00001 0.00001 1.97855 A27 2.28093 -0.00002 0.00000 -0.00324 -0.00324 2.27769 A28 2.11609 0.00045 0.00000 0.00191 0.00190 2.11799 A29 1.99111 0.00028 0.00000 -0.00489 -0.00487 1.98624 D1 -0.01427 0.00003 0.00000 -0.00045 -0.00045 -0.01472 D2 3.12946 0.00005 0.00000 -0.00094 -0.00094 3.12852 D3 3.13230 0.00000 0.00000 -0.00007 -0.00007 3.13222 D4 -0.00716 0.00001 0.00000 -0.00056 -0.00056 -0.00772 D5 0.00090 -0.00001 0.00000 0.00034 0.00034 0.00124 D6 -3.13346 -0.00004 0.00000 0.00049 0.00049 -3.13297 D7 3.13770 0.00002 0.00000 -0.00002 -0.00002 3.13768 D8 0.00335 -0.00001 0.00000 0.00013 0.00013 0.00347 D9 0.00462 0.00000 0.00000 -0.00083 -0.00083 0.00379 D10 3.02733 0.00011 0.00000 -0.00444 -0.00444 3.02288 D11 -3.13902 -0.00001 0.00000 -0.00037 -0.00037 -3.13939 D12 -0.11631 0.00010 0.00000 -0.00398 -0.00398 -0.12029 D13 0.01711 -0.00005 0.00000 0.00217 0.00217 0.01928 D14 3.03787 0.00002 0.00000 -0.00022 -0.00022 3.03765 D15 -3.00411 -0.00010 0.00000 0.00578 0.00578 -2.99833 D16 0.01665 -0.00003 0.00000 0.00340 0.00340 0.02004 D17 2.80776 0.00021 0.00000 -0.00794 -0.00794 2.79982 D18 0.04438 -0.00005 0.00000 0.00230 0.00230 0.04668 D19 -0.45762 0.00028 0.00000 -0.01165 -0.01165 -0.46927 D20 3.06218 0.00002 0.00000 -0.00141 -0.00141 3.06077 D21 -0.03089 0.00007 0.00000 -0.00236 -0.00236 -0.03325 D22 3.12058 0.00007 0.00000 -0.00167 -0.00168 3.11890 D23 -3.05239 -0.00010 0.00000 0.00008 0.00008 -3.05230 D24 0.09908 -0.00010 0.00000 0.00077 0.00077 0.09985 D25 -2.91367 -0.00015 0.00000 0.00647 0.00647 -2.90720 D26 -1.03231 -0.00040 0.00000 -0.00316 -0.00316 -1.03547 D27 0.36372 -0.00032 0.00000 0.01055 0.01055 0.37427 D28 0.10413 -0.00004 0.00000 0.00406 0.00406 0.10819 D29 1.98550 -0.00029 0.00000 -0.00557 -0.00558 1.97992 D30 -2.90166 -0.00021 0.00000 0.00814 0.00814 -2.89352 D31 0.02211 -0.00004 0.00000 0.00109 0.00109 0.02320 D32 -3.12701 -0.00001 0.00000 0.00094 0.00094 -3.12607 D33 -3.12979 -0.00003 0.00000 0.00038 0.00038 -3.12941 D34 0.00427 -0.00001 0.00000 0.00023 0.00023 0.00450 D35 0.68622 0.00019 0.00000 0.01272 0.01271 0.69893 D36 2.86692 0.00014 0.00000 0.01012 0.01012 2.87704 D37 -1.77315 -0.00002 0.00000 -0.01002 -0.01005 -1.78320 D38 -2.33550 -0.00001 0.00000 -0.01002 -0.00999 -2.34549 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.027640 0.001800 NO RMS Displacement 0.005192 0.001200 NO Predicted change in Energy= 1.905009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499990 -1.209995 0.234298 2 6 0 -1.415747 -1.411687 -0.551199 3 6 0 -0.499565 -0.324211 -0.885148 4 6 0 -0.790456 0.997481 -0.336020 5 6 0 -1.958764 1.140787 0.527271 6 6 0 -2.780995 0.098136 0.789754 7 1 0 1.214658 0.187163 -2.100060 8 1 0 -3.187679 -2.020647 0.475682 9 1 0 -1.189281 -2.394406 -0.963765 10 6 0 0.665956 -0.580053 -1.566500 11 6 0 0.082247 2.038188 -0.502221 12 1 0 -2.146520 2.130403 0.944787 13 1 0 -3.660421 0.204610 1.421122 14 1 0 -0.000516 2.957358 0.065047 15 16 0 2.066638 -0.241791 0.261402 16 8 0 1.846676 -1.361679 1.115989 17 8 0 1.745503 1.161874 0.445228 18 1 0 0.911747 -1.577784 -1.907580 19 1 0 0.832872 2.081287 -1.283812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353982 0.000000 3 C 2.457534 1.460656 0.000000 4 C 2.849688 2.498276 1.460489 0.000000 5 C 2.430007 2.823665 2.504078 1.459709 0.000000 6 C 1.448690 2.437544 2.861572 2.457323 1.353544 7 H 4.604333 3.445913 2.162423 2.790866 4.228815 8 H 1.090109 2.136600 3.457703 3.938862 3.392279 9 H 2.134512 1.089603 2.183483 3.472467 3.913167 10 C 3.696338 2.460881 1.374094 2.474637 3.772840 11 C 4.214392 3.761385 2.462939 1.368321 2.455791 12 H 3.433365 3.913873 3.476529 2.182404 1.090372 13 H 2.180885 3.397208 3.948360 3.457295 2.137997 14 H 4.862391 4.633701 3.452624 2.150808 2.710778 15 S 4.668216 3.762443 2.811897 3.171072 4.264513 16 O 4.437780 3.664071 3.253572 3.824713 4.592417 17 O 4.867696 4.196378 3.003111 2.658658 3.705236 18 H 4.045103 2.698997 2.146769 3.463999 4.643163 19 H 4.923938 4.218279 2.778622 2.169825 3.458005 6 7 8 9 10 6 C 0.000000 7 H 4.931956 0.000000 8 H 2.180200 5.557827 0.000000 9 H 3.438189 3.706020 2.491043 0.000000 10 C 4.230052 1.083688 4.593073 2.664033 0.000000 11 C 3.692040 2.694761 5.303098 4.634404 2.885930 12 H 2.134644 4.934044 4.305263 5.003276 4.643614 13 H 1.087820 6.013769 2.463556 4.306867 5.315930 14 H 4.053569 3.719988 5.925130 5.577902 3.952139 15 S 4.888175 2.546836 5.551404 4.090940 2.327565 16 O 4.863417 3.625097 5.117515 3.822163 3.033280 17 O 4.662556 2.776752 5.870745 4.821343 2.871721 18 H 4.870386 1.801067 4.762495 2.443763 1.082690 19 H 4.614391 2.097552 6.007205 4.921724 2.681511 11 12 13 14 15 11 C 0.000000 12 H 2.658897 0.000000 13 H 4.590078 2.495490 0.000000 14 H 1.083289 2.462343 4.776135 0.000000 15 S 3.117569 4.883136 5.860326 3.813953 0.000000 16 O 4.158234 5.307500 5.733627 4.813593 1.425781 17 O 2.105233 4.041714 5.576086 2.533156 1.451619 18 H 3.967160 5.589244 5.929748 5.029015 2.796987 19 H 1.084519 3.721001 5.570303 1.811479 3.050665 16 17 18 19 16 O 0.000000 17 O 2.613136 0.000000 18 H 3.172186 3.706290 0.000000 19 H 4.317506 2.160508 3.712696 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514719 -1.172880 -0.231740 2 6 0 1.426701 -1.402729 0.540694 3 6 0 0.489864 -0.334850 0.880530 4 6 0 0.764225 0.998706 0.351963 5 6 0 1.937964 1.172597 -0.498244 6 6 0 2.779475 0.147044 -0.766909 7 1 0 -1.243615 0.132187 2.085935 8 1 0 3.217734 -1.968949 -0.477468 9 1 0 1.212488 -2.394492 0.937875 10 6 0 -0.677572 -0.618739 1.547338 11 6 0 -0.126828 2.022805 0.523857 12 1 0 2.113407 2.170697 -0.900648 13 1 0 3.662841 0.276291 -1.388450 14 1 0 -0.053829 2.950808 -0.030217 15 16 0 -2.066643 -0.278408 -0.289020 16 8 0 -1.820568 -1.382889 -1.156441 17 8 0 -1.766754 1.132635 -0.450949 18 1 0 -0.910202 -1.624854 1.872660 19 1 0 -0.885242 2.043143 1.298825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572280 0.8103031 0.6884079 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0252128276 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_opttspm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001831 0.000545 -0.000272 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540860163386E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021404 -0.000027060 -0.000020952 2 6 -0.000029444 -0.000012749 0.000020388 3 6 0.000088085 -0.000032262 -0.000070218 4 6 0.000120204 0.000127843 -0.000008306 5 6 -0.000035385 -0.000014688 0.000040402 6 6 0.000011319 0.000043214 0.000006801 7 1 0.000017593 0.000002783 0.000025392 8 1 -0.000000966 -0.000000469 -0.000000206 9 1 0.000000827 -0.000001508 0.000000754 10 6 -0.000104132 -0.000021895 -0.000035726 11 6 -0.000249460 -0.000006388 -0.000088846 12 1 -0.000000171 0.000000782 -0.000000003 13 1 -0.000001850 0.000000371 -0.000000850 14 1 0.000027031 -0.000027262 0.000010092 15 16 -0.000016983 0.000119143 0.000065428 16 8 0.000004754 0.000001122 0.000001626 17 8 0.000126803 -0.000142794 0.000022985 18 1 -0.000000184 0.000000502 -0.000005440 19 1 0.000020555 -0.000008687 0.000036680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249460 RMS 0.000058607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133870 RMS 0.000040087 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03363 0.00385 0.00649 0.00825 0.01027 Eigenvalues --- 0.01295 0.01795 0.01926 0.02245 0.02303 Eigenvalues --- 0.02488 0.02526 0.02844 0.03045 0.03210 Eigenvalues --- 0.03447 0.05620 0.06946 0.08150 0.08474 Eigenvalues --- 0.09258 0.10362 0.10775 0.10936 0.11145 Eigenvalues --- 0.11249 0.12923 0.14721 0.14869 0.16446 Eigenvalues --- 0.17842 0.23183 0.25872 0.26235 0.26502 Eigenvalues --- 0.26811 0.27325 0.27474 0.27839 0.28024 Eigenvalues --- 0.32709 0.39748 0.40980 0.44356 0.45159 Eigenvalues --- 0.49551 0.58825 0.64950 0.69657 0.71207 Eigenvalues --- 0.82391 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.72130 -0.31185 0.30410 0.24783 -0.23875 R20 R19 A27 D15 R7 1 -0.16958 0.12442 -0.12172 0.11817 0.10170 RFO step: Lambda0=1.236723995D-06 Lambda=-6.82538960D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199414 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55866 -0.00002 0.00000 0.00007 0.00007 2.55873 R2 2.73763 0.00002 0.00000 -0.00009 -0.00009 2.73754 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06001 R4 2.76024 0.00003 0.00000 -0.00011 -0.00011 2.76013 R5 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R6 2.75992 0.00009 0.00000 -0.00028 -0.00028 2.75965 R7 2.59666 -0.00006 0.00000 0.00031 0.00031 2.59698 R8 2.75845 0.00004 0.00000 -0.00009 -0.00009 2.75836 R9 2.58575 -0.00011 0.00000 0.00022 0.00022 2.58597 R10 2.55783 -0.00003 0.00000 0.00006 0.00006 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04787 0.00000 0.00000 0.00007 0.00007 2.04794 R14 2.04599 0.00000 0.00000 0.00002 0.00002 2.04601 R15 2.04712 -0.00002 0.00000 -0.00002 -0.00002 2.04710 R16 3.97831 0.00013 0.00000 -0.00405 -0.00405 3.97426 R17 2.04944 -0.00001 0.00000 0.00004 0.00004 2.04948 R18 2.69433 0.00000 0.00000 0.00015 0.00015 2.69449 R19 2.74316 -0.00013 0.00000 0.00037 0.00037 2.74353 R20 4.08277 0.00001 0.00000 -0.00153 -0.00153 4.08124 A1 2.10863 0.00001 0.00000 -0.00001 -0.00001 2.10862 A2 2.12099 0.00000 0.00000 -0.00003 -0.00003 2.12097 A3 2.05355 0.00000 0.00000 0.00004 0.00004 2.05359 A4 2.12235 0.00001 0.00000 -0.00002 -0.00002 2.12234 A5 2.11817 -0.00001 0.00000 -0.00003 -0.00003 2.11814 A6 2.04266 -0.00001 0.00000 0.00005 0.00005 2.04270 A7 2.05202 -0.00002 0.00000 0.00002 0.00002 2.05204 A8 2.10224 -0.00004 0.00000 -0.00002 -0.00002 2.10222 A9 2.12219 0.00006 0.00000 -0.00008 -0.00008 2.12211 A10 2.06079 -0.00002 0.00000 0.00006 0.00006 2.06086 A11 2.11249 0.00008 0.00000 -0.00003 -0.00003 2.11246 A12 2.10323 -0.00006 0.00000 -0.00007 -0.00007 2.10317 A13 2.12382 0.00001 0.00000 -0.00004 -0.00004 2.12378 A14 2.04135 0.00000 0.00000 0.00005 0.00005 2.04140 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09831 0.00001 0.00000 -0.00004 -0.00004 2.09827 A17 2.05752 0.00000 0.00000 0.00005 0.00005 2.05757 A18 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.14337 0.00001 0.00000 -0.00015 -0.00015 2.14321 A20 2.11806 0.00000 0.00000 -0.00018 -0.00018 2.11787 A21 1.96315 0.00000 0.00000 -0.00014 -0.00014 1.96300 A22 2.13295 0.00000 0.00000 -0.00002 -0.00002 2.13294 A23 1.70382 0.00013 0.00000 0.00074 0.00074 1.70456 A24 2.16421 0.00000 0.00000 -0.00008 -0.00008 2.16413 A25 1.74963 -0.00012 0.00000 -0.00156 -0.00156 1.74807 A26 1.97855 0.00000 0.00000 0.00007 0.00007 1.97861 A27 2.27769 0.00000 0.00000 -0.00053 -0.00053 2.27716 A28 2.11799 0.00007 0.00000 0.00009 0.00009 2.11808 A29 1.98624 0.00006 0.00000 0.00146 0.00146 1.98771 D1 -0.01472 0.00001 0.00000 0.00004 0.00004 -0.01468 D2 3.12852 0.00001 0.00000 -0.00010 -0.00010 3.12842 D3 3.13222 0.00000 0.00000 0.00007 0.00007 3.13230 D4 -0.00772 0.00000 0.00000 -0.00006 -0.00006 -0.00778 D5 0.00124 0.00000 0.00000 0.00045 0.00045 0.00169 D6 -3.13297 -0.00001 0.00000 0.00044 0.00044 -3.13253 D7 3.13768 0.00000 0.00000 0.00041 0.00041 3.13809 D8 0.00347 0.00000 0.00000 0.00040 0.00040 0.00387 D9 0.00379 0.00000 0.00000 -0.00108 -0.00108 0.00271 D10 3.02288 0.00002 0.00000 -0.00179 -0.00179 3.02109 D11 -3.13939 0.00000 0.00000 -0.00095 -0.00095 -3.14033 D12 -0.12029 0.00002 0.00000 -0.00166 -0.00166 -0.12195 D13 0.01928 -0.00001 0.00000 0.00162 0.00162 0.02089 D14 3.03765 0.00000 0.00000 0.00130 0.00130 3.03896 D15 -2.99833 -0.00002 0.00000 0.00234 0.00234 -2.99600 D16 0.02004 -0.00001 0.00000 0.00202 0.00202 0.02206 D17 2.79982 0.00002 0.00000 -0.00114 -0.00114 2.79868 D18 0.04668 0.00000 0.00000 0.00040 0.00040 0.04709 D19 -0.46927 0.00003 0.00000 -0.00188 -0.00188 -0.47115 D20 3.06077 0.00001 0.00000 -0.00033 -0.00033 3.06044 D21 -0.03325 0.00001 0.00000 -0.00121 -0.00121 -0.03445 D22 3.11890 0.00001 0.00000 -0.00102 -0.00102 3.11789 D23 -3.05230 -0.00001 0.00000 -0.00090 -0.00090 -3.05320 D24 0.09985 -0.00001 0.00000 -0.00071 -0.00071 0.09914 D25 -2.90720 -0.00003 0.00000 0.00135 0.00135 -2.90585 D26 -1.03547 -0.00008 0.00000 -0.00006 -0.00006 -1.03553 D27 0.37427 -0.00005 0.00000 0.00165 0.00165 0.37592 D28 0.10819 -0.00001 0.00000 0.00103 0.00103 0.10923 D29 1.97992 -0.00006 0.00000 -0.00037 -0.00037 1.97955 D30 -2.89352 -0.00003 0.00000 0.00134 0.00134 -2.89218 D31 0.02320 -0.00001 0.00000 0.00016 0.00016 0.02337 D32 -3.12607 0.00000 0.00000 0.00017 0.00017 -3.12590 D33 -3.12941 0.00000 0.00000 -0.00003 -0.00003 -3.12944 D34 0.00450 0.00000 0.00000 -0.00002 -0.00002 0.00448 D35 0.69893 -0.00003 0.00000 -0.00351 -0.00351 0.69542 D36 2.87704 -0.00002 0.00000 -0.00374 -0.00374 2.87330 D37 -1.78320 0.00000 0.00000 0.00332 0.00332 -1.77989 D38 -2.34549 -0.00001 0.00000 0.00228 0.00228 -2.34320 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007383 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy= 2.771144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500196 -1.210101 0.233538 2 6 0 -1.416300 -1.411642 -0.552541 3 6 0 -0.499556 -0.324429 -0.885540 4 6 0 -0.790141 0.997011 -0.336039 5 6 0 -1.957580 1.140081 0.528383 6 6 0 -2.780170 0.097571 0.790468 7 1 0 1.215539 0.186400 -2.099613 8 1 0 -3.188294 -2.020601 0.474276 9 1 0 -1.190568 -2.394088 -0.966149 10 6 0 0.666741 -0.580602 -1.565774 11 6 0 0.082466 2.037876 -0.502691 12 1 0 -2.144557 2.129391 0.946973 13 1 0 -3.659081 0.203895 1.422573 14 1 0 0.000769 2.956461 0.065657 15 16 0 2.065147 -0.240934 0.261804 16 8 0 1.842769 -1.358290 1.119212 17 8 0 1.745528 1.163710 0.442320 18 1 0 0.912291 -1.578409 -1.906839 19 1 0 0.831557 2.081733 -1.285738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457501 1.460596 0.000000 4 C 2.849570 2.498112 1.460342 0.000000 5 C 2.429963 2.823592 2.503958 1.459660 0.000000 6 C 1.448641 2.437527 2.861518 2.457280 1.353576 7 H 4.604399 3.445830 2.162515 2.791064 4.229014 8 H 1.090112 2.136621 3.457660 3.938748 3.392270 9 H 2.134526 1.089599 2.183457 3.472310 3.913091 10 C 3.696388 2.460961 1.374260 2.474594 3.772705 11 C 4.214443 3.761378 2.462887 1.368435 2.455797 12 H 3.433318 3.913798 3.476401 2.182394 1.090373 13 H 2.180872 3.397220 3.948305 3.457249 2.138019 14 H 4.862433 4.633636 3.452440 2.150893 2.710809 15 S 4.667166 3.762205 2.810884 3.169005 4.261526 16 O 4.434831 3.663214 3.251828 3.820656 4.586239 17 O 4.868752 4.197541 3.003028 2.657677 3.704184 18 H 4.044989 2.698939 2.146818 3.463882 4.642915 19 H 4.923916 4.218307 2.778784 2.169897 3.457894 6 7 8 9 10 6 C 0.000000 7 H 4.932154 0.000000 8 H 2.180183 5.557833 0.000000 9 H 3.438154 3.705807 2.491030 0.000000 10 C 4.230010 1.083723 4.593114 2.664184 0.000000 11 C 3.692117 2.694806 5.303167 4.634406 2.885819 12 H 2.134664 4.934282 4.305260 5.003198 4.643420 13 H 1.087818 6.013985 2.463593 4.306863 5.315862 14 H 4.053668 3.719852 5.925221 5.577839 3.951696 15 S 4.885813 2.545730 5.550766 4.091896 2.326146 16 O 4.857898 3.624958 5.115291 3.823969 3.032654 17 O 4.662596 2.774428 5.872262 4.823108 2.870340 18 H 4.870179 1.801020 4.762357 2.443818 1.082700 19 H 4.614336 2.098124 6.007163 4.921799 2.682091 11 12 13 14 15 11 C 0.000000 12 H 2.658859 0.000000 13 H 4.590131 2.495499 0.000000 14 H 1.083279 2.462354 4.776228 0.000000 15 S 3.115839 4.879498 5.857649 3.810967 0.000000 16 O 4.154898 5.300222 5.727373 4.808328 1.425862 17 O 2.103090 4.039799 5.576015 2.529825 1.451816 18 H 3.967085 5.588948 5.929506 5.028585 2.796592 19 H 1.084538 3.720823 5.570194 1.811526 3.051461 16 17 18 19 16 O 0.000000 17 O 2.613068 0.000000 18 H 3.173519 3.705679 0.000000 19 H 4.317417 2.159698 3.713344 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516021 -1.170165 -0.230865 2 6 0 1.428552 -1.401387 0.541999 3 6 0 0.489777 -0.335019 0.880970 4 6 0 0.762203 0.998729 0.352295 5 6 0 1.934957 1.174028 -0.498897 6 6 0 2.778149 0.149735 -0.767256 7 1 0 -1.245276 0.129051 2.085420 8 1 0 3.220472 -1.965147 -0.476012 9 1 0 1.216274 -2.393221 0.940030 10 6 0 -0.678130 -0.620839 1.546472 11 6 0 -0.130078 2.021819 0.524734 12 1 0 2.108412 2.172118 -0.902187 13 1 0 3.660912 0.280066 -1.389423 14 1 0 -0.059242 2.949426 -0.030261 15 16 0 -2.065188 -0.280495 -0.289607 16 8 0 -1.815223 -1.381893 -1.159965 17 8 0 -1.768636 1.131864 -0.447940 18 1 0 -0.909275 -1.627378 1.871572 19 1 0 -0.887093 2.041818 1.301105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573225 0.8107990 0.6890097 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0641860527 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_opttspm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 0.000134 -0.000569 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540819982103E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000422 -0.000000569 -0.000001621 2 6 0.000000168 -0.000002332 0.000002976 3 6 -0.000003643 -0.000004450 -0.000000249 4 6 0.000010246 0.000008471 0.000005324 5 6 -0.000002443 0.000000931 -0.000000737 6 6 0.000000703 0.000001199 0.000000616 7 1 0.000003313 -0.000000036 0.000003302 8 1 0.000000057 0.000000035 0.000000187 9 1 0.000000274 0.000000065 0.000000667 10 6 -0.000009578 -0.000000617 -0.000000115 11 6 -0.000005926 0.000003844 -0.000011223 12 1 -0.000000140 0.000000200 -0.000000431 13 1 0.000000100 -0.000000082 -0.000000077 14 1 -0.000000394 0.000000463 -0.000002320 15 16 0.000016527 0.000008940 -0.000017290 16 8 -0.000000900 0.000001290 -0.000001669 17 8 -0.000014251 -0.000018732 0.000021789 18 1 0.000002135 0.000001348 0.000002256 19 1 0.000003331 0.000000034 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021789 RMS 0.000006314 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 0.000035926 RMS 0.000006155 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03368 0.00539 0.00669 0.00827 0.01024 Eigenvalues --- 0.01282 0.01791 0.01934 0.02245 0.02304 Eigenvalues --- 0.02509 0.02542 0.02853 0.03045 0.03218 Eigenvalues --- 0.03479 0.05639 0.06965 0.08159 0.08474 Eigenvalues --- 0.09258 0.10363 0.10775 0.10936 0.11145 Eigenvalues --- 0.11250 0.12930 0.14721 0.14871 0.16446 Eigenvalues --- 0.17850 0.23191 0.25878 0.26235 0.26505 Eigenvalues --- 0.26813 0.27326 0.27474 0.27841 0.28024 Eigenvalues --- 0.32862 0.39749 0.40988 0.44362 0.45232 Eigenvalues --- 0.49552 0.58828 0.64950 0.69660 0.71208 Eigenvalues --- 0.82396 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.72070 -0.31228 0.30214 0.24239 -0.23794 R20 R19 D15 A27 R7 1 -0.16837 0.12267 0.12206 -0.12135 0.10054 RFO step: Lambda0=5.791705657D-10 Lambda=-1.05491540D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066996 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73754 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76013 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75965 0.00000 0.00000 -0.00001 -0.00001 2.75963 R7 2.59698 -0.00001 0.00000 0.00003 0.00003 2.59700 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58597 0.00000 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97426 0.00001 0.00000 -0.00018 -0.00018 3.97409 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.69449 0.00000 0.00000 0.00002 0.00002 2.69451 R19 2.74353 0.00000 0.00000 0.00001 0.00001 2.74355 R20 4.08124 0.00000 0.00000 0.00033 0.00033 4.08157 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12097 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10222 0.00000 0.00000 0.00002 0.00002 2.10225 A9 2.12211 0.00000 0.00000 -0.00003 -0.00003 2.12208 A10 2.06086 -0.00001 0.00000 0.00001 0.00001 2.06086 A11 2.11246 0.00002 0.00000 -0.00002 -0.00002 2.11244 A12 2.10317 -0.00001 0.00000 0.00001 0.00001 2.10317 A13 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A20 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13294 -0.00001 0.00000 -0.00001 -0.00001 2.13292 A23 1.70456 0.00000 0.00000 -0.00029 -0.00029 1.70427 A24 2.16413 0.00001 0.00000 0.00003 0.00003 2.16416 A25 1.74807 0.00001 0.00000 0.00007 0.00007 1.74814 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 2.11808 0.00001 0.00000 0.00013 0.00013 2.11821 A29 1.98771 -0.00001 0.00000 -0.00071 -0.00071 1.98699 D1 -0.01468 0.00000 0.00000 -0.00003 -0.00003 -0.01471 D2 3.12842 0.00000 0.00000 -0.00001 -0.00001 3.12841 D3 3.13230 0.00000 0.00000 -0.00003 -0.00003 3.13227 D4 -0.00778 0.00000 0.00000 -0.00001 -0.00001 -0.00779 D5 0.00169 0.00000 0.00000 -0.00012 -0.00012 0.00157 D6 -3.13253 0.00000 0.00000 -0.00011 -0.00011 -3.13264 D7 3.13809 0.00000 0.00000 -0.00012 -0.00012 3.13798 D8 0.00387 0.00000 0.00000 -0.00011 -0.00011 0.00376 D9 0.00271 0.00000 0.00000 0.00030 0.00030 0.00301 D10 3.02109 0.00000 0.00000 0.00029 0.00029 3.02138 D11 -3.14033 0.00000 0.00000 0.00027 0.00027 -3.14006 D12 -0.12195 0.00000 0.00000 0.00027 0.00027 -0.12168 D13 0.02089 0.00000 0.00000 -0.00041 -0.00041 0.02049 D14 3.03896 0.00000 0.00000 -0.00046 -0.00046 3.03850 D15 -2.99600 0.00000 0.00000 -0.00041 -0.00041 -2.99641 D16 0.02206 0.00000 0.00000 -0.00046 -0.00046 0.02160 D17 2.79868 0.00001 0.00000 -0.00008 -0.00008 2.79860 D18 0.04709 0.00000 0.00000 0.00004 0.00004 0.04713 D19 -0.47115 0.00000 0.00000 -0.00008 -0.00008 -0.47123 D20 3.06044 0.00000 0.00000 0.00004 0.00004 3.06048 D21 -0.03445 0.00000 0.00000 0.00028 0.00028 -0.03417 D22 3.11789 0.00000 0.00000 0.00024 0.00024 3.11813 D23 -3.05320 0.00000 0.00000 0.00033 0.00033 -3.05287 D24 0.09914 0.00000 0.00000 0.00029 0.00029 0.09943 D25 -2.90585 0.00001 0.00000 0.00000 0.00000 -2.90585 D26 -1.03553 0.00001 0.00000 -0.00012 -0.00012 -1.03565 D27 0.37592 0.00000 0.00000 -0.00002 -0.00002 0.37591 D28 0.10923 0.00000 0.00000 -0.00005 -0.00005 0.10918 D29 1.97955 0.00001 0.00000 -0.00017 -0.00017 1.97938 D30 -2.89218 0.00000 0.00000 -0.00007 -0.00007 -2.89225 D31 0.02337 0.00000 0.00000 -0.00001 -0.00001 0.02335 D32 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D33 -3.12944 0.00000 0.00000 0.00003 0.00003 -3.12942 D34 0.00448 0.00000 0.00000 0.00002 0.00002 0.00449 D35 0.69542 0.00004 0.00000 0.00190 0.00190 0.69732 D36 2.87330 0.00002 0.00000 0.00181 0.00181 2.87511 D37 -1.77989 0.00000 0.00000 -0.00162 -0.00162 -1.78151 D38 -2.34320 0.00000 0.00000 -0.00127 -0.00127 -2.34448 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002854 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-5.245614D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500183 -1.210024 0.233744 2 6 0 -1.416158 -1.411645 -0.552141 3 6 0 -0.499574 -0.324383 -0.885389 4 6 0 -0.790241 0.997105 -0.336061 5 6 0 -1.957900 1.140305 0.528039 6 6 0 -2.780431 0.097774 0.790233 7 1 0 1.215295 0.186503 -2.099758 8 1 0 -3.188184 -2.020559 0.474650 9 1 0 -1.190215 -2.394186 -0.965408 10 6 0 0.666704 -0.580499 -1.565706 11 6 0 0.082509 2.037888 -0.502517 12 1 0 -2.145069 2.129708 0.946319 13 1 0 -3.659494 0.204178 1.422113 14 1 0 0.000704 2.956514 0.065751 15 16 0 2.065469 -0.240925 0.261350 16 8 0 1.844215 -1.359326 1.117701 17 8 0 1.744725 1.163276 0.443359 18 1 0 0.912327 -1.578322 -1.906685 19 1 0 0.831864 2.081650 -1.285317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460588 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429964 2.823600 2.503957 1.459658 0.000000 6 C 1.448639 2.437530 2.861509 2.457273 1.353578 7 H 4.604378 3.445829 2.162515 2.791035 4.228974 8 H 1.090113 2.136621 3.457649 3.938741 3.392271 9 H 2.134531 1.089600 2.183455 3.472307 3.913100 10 C 3.696417 2.460982 1.374275 2.474581 3.772728 11 C 4.214418 3.761348 2.462872 1.368440 2.455803 12 H 3.433320 3.913806 3.476402 2.182395 1.090372 13 H 2.180870 3.397223 3.948296 3.457243 2.138020 14 H 4.862376 4.633583 3.452423 2.150890 2.710803 15 S 4.667450 3.762190 2.810947 3.169337 4.262207 16 O 4.435929 3.663487 3.252203 3.821851 4.588238 17 O 4.867827 4.196715 3.002596 2.657284 3.703664 18 H 4.045035 2.698965 2.146828 3.463874 4.642953 19 H 4.923942 4.218324 2.778788 2.169919 3.457914 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180181 5.557816 0.000000 9 H 3.438158 3.705831 2.491033 0.000000 10 C 4.230041 1.083723 4.593145 2.664201 0.000000 11 C 3.692109 2.694811 5.303138 4.634369 2.885759 12 H 2.134667 4.934235 4.305261 5.003206 4.643443 13 H 1.087818 6.013939 2.463590 4.306867 5.315899 14 H 4.053638 3.719895 5.925154 5.577774 3.951666 15 S 4.886428 2.545647 5.550987 4.091570 2.325938 16 O 4.859807 3.624523 5.116227 3.823355 3.032125 17 O 4.661829 2.775216 5.871232 4.822244 2.870405 18 H 4.870228 1.801020 4.762407 2.443833 1.082704 19 H 4.614363 2.098074 6.007194 4.921814 2.681964 11 12 13 14 15 11 C 0.000000 12 H 2.658884 0.000000 13 H 4.590129 2.495502 0.000000 14 H 1.083279 2.462387 4.776204 0.000000 15 S 3.115865 4.880340 5.858386 3.811184 0.000000 16 O 4.155692 5.302557 5.729574 4.809532 1.425872 17 O 2.102996 4.039487 5.575250 2.529802 1.451822 18 H 3.967021 5.588988 5.929566 5.028547 2.796201 19 H 1.084538 3.720839 5.570223 1.811518 3.050953 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 3.172268 3.705665 0.000000 19 H 4.317367 2.159872 3.713215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515651 -1.170935 -0.231190 2 6 0 1.427933 -1.401918 0.541399 3 6 0 0.489703 -0.335189 0.880711 4 6 0 0.762738 0.998567 0.352386 5 6 0 1.935811 1.173657 -0.498405 6 6 0 2.778571 0.149057 -0.766962 7 1 0 -1.245007 0.129446 2.085437 8 1 0 3.219717 -1.966186 -0.476572 9 1 0 1.215057 -2.393816 0.938955 10 6 0 -0.678324 -0.620593 1.546209 11 6 0 -0.129303 2.021892 0.524713 12 1 0 2.109850 2.171823 -0.901251 13 1 0 3.661560 0.279211 -1.388845 14 1 0 -0.057985 2.949582 -0.030084 15 16 0 -2.065532 -0.279605 -0.289375 16 8 0 -1.817059 -1.382069 -1.158826 17 8 0 -1.767292 1.132257 -0.449008 18 1 0 -0.909937 -1.627100 1.871087 19 1 0 -0.886606 2.041986 1.300801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575089 0.8107438 0.6888709 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620305319 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_opttspm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000018 0.000189 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825090474E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001059 0.000000771 0.000000234 2 6 0.000000959 0.000000479 -0.000000582 3 6 -0.000002619 0.000001170 0.000003472 4 6 -0.000002669 -0.000002742 0.000000731 5 6 0.000000725 0.000000292 -0.000000987 6 6 -0.000000081 -0.000001181 0.000000108 7 1 -0.000000279 0.000000350 -0.000000426 8 1 0.000000106 -0.000000044 0.000000164 9 1 0.000000320 -0.000000150 0.000000398 10 6 0.000004258 -0.000000180 -0.000003145 11 6 0.000003335 0.000000294 0.000001430 12 1 -0.000000175 0.000000070 -0.000000253 13 1 -0.000000090 0.000000023 -0.000000070 14 1 -0.000000636 0.000000842 -0.000000773 15 16 -0.000004658 -0.000002928 -0.000001354 16 8 0.000001306 -0.000000549 0.000001117 17 8 0.000001971 0.000003971 0.000000704 18 1 -0.000000387 -0.000000431 -0.000000657 19 1 -0.000000325 -0.000000057 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004658 RMS 0.000001578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005190 RMS 0.000001420 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03361 0.00476 0.00685 0.00829 0.01022 Eigenvalues --- 0.01272 0.01788 0.01937 0.02245 0.02303 Eigenvalues --- 0.02510 0.02554 0.02859 0.03045 0.03224 Eigenvalues --- 0.03508 0.05676 0.06976 0.08168 0.08476 Eigenvalues --- 0.09259 0.10364 0.10776 0.10936 0.11145 Eigenvalues --- 0.11250 0.12941 0.14721 0.14874 0.16447 Eigenvalues --- 0.17866 0.23201 0.25890 0.26235 0.26510 Eigenvalues --- 0.26815 0.27326 0.27474 0.27841 0.28024 Eigenvalues --- 0.32982 0.39752 0.40989 0.44366 0.45271 Eigenvalues --- 0.49554 0.58829 0.64950 0.69661 0.71208 Eigenvalues --- 0.82397 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.72457 -0.30967 0.30189 0.24047 -0.23596 R20 R19 D15 A27 R7 1 -0.16761 0.12207 0.12062 -0.11927 0.10043 RFO step: Lambda0=7.349193129D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59700 0.00001 0.00000 0.00001 0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97409 0.00000 0.00000 0.00001 0.00001 3.97410 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 4.08157 0.00000 0.00000 -0.00003 -0.00003 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 -0.00001 -0.00001 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A23 1.70427 0.00000 0.00000 0.00002 0.00002 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74814 0.00000 0.00000 0.00003 0.00003 1.74817 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A27 2.27715 0.00000 0.00000 0.00001 0.00001 2.27715 A28 2.11821 0.00000 0.00000 -0.00005 -0.00005 2.11816 A29 1.98699 0.00000 0.00000 -0.00004 -0.00004 1.98696 D1 -0.01471 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12841 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D5 0.00157 0.00000 0.00000 -0.00002 -0.00002 0.00155 D6 -3.13264 0.00000 0.00000 -0.00003 -0.00003 -3.13267 D7 3.13798 0.00000 0.00000 -0.00003 -0.00003 3.13795 D8 0.00376 0.00000 0.00000 -0.00003 -0.00003 0.00374 D9 0.00301 0.00000 0.00000 0.00005 0.00005 0.00306 D10 3.02138 0.00000 0.00000 0.00006 0.00006 3.02145 D11 -3.14006 0.00000 0.00000 0.00005 0.00005 -3.14001 D12 -0.12168 0.00000 0.00000 0.00006 0.00006 -0.12162 D13 0.02049 0.00000 0.00000 -0.00007 -0.00007 0.02041 D14 3.03850 0.00000 0.00000 -0.00007 -0.00007 3.03843 D15 -2.99641 0.00000 0.00000 -0.00008 -0.00008 -2.99649 D16 0.02160 0.00000 0.00000 -0.00008 -0.00008 0.02153 D17 2.79860 0.00000 0.00000 0.00002 0.00002 2.79862 D18 0.04713 0.00000 0.00000 0.00002 0.00002 0.04715 D19 -0.47123 0.00000 0.00000 0.00003 0.00003 -0.47120 D20 3.06048 0.00000 0.00000 0.00003 0.00003 3.06051 D21 -0.03417 0.00000 0.00000 0.00005 0.00005 -0.03413 D22 3.11813 0.00000 0.00000 0.00005 0.00005 3.11818 D23 -3.05287 0.00000 0.00000 0.00005 0.00005 -3.05282 D24 0.09943 0.00000 0.00000 0.00005 0.00005 0.09948 D25 -2.90585 0.00000 0.00000 -0.00002 -0.00002 -2.90587 D26 -1.03565 0.00000 0.00000 0.00002 0.00002 -1.03563 D27 0.37591 0.00000 0.00000 0.00000 0.00000 0.37591 D28 0.10918 0.00000 0.00000 -0.00002 -0.00002 0.10916 D29 1.97938 0.00000 0.00000 0.00003 0.00003 1.97941 D30 -2.89225 0.00000 0.00000 0.00001 0.00001 -2.89224 D31 0.02335 0.00000 0.00000 0.00000 0.00000 0.02335 D32 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D33 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69732 0.00000 0.00000 -0.00002 -0.00002 0.69730 D36 2.87511 0.00000 0.00000 0.00000 0.00000 2.87511 D37 -1.78151 0.00000 0.00000 -0.00012 -0.00012 -1.78163 D38 -2.34448 0.00000 0.00000 -0.00012 -0.00012 -2.34459 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-6.980606D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,17) 2.103 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0342 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5028 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7958 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3445 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4716 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2075 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6474 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.997 -DE/DX = 0.0 ! ! A25 A(14,11,17) 100.1613 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3654 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4709 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.3645 -DE/DX = 0.0 ! ! A29 A(15,17,19) 113.8464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8431 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2449 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4463 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0901 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4871 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7929 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2157 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1722 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1125 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9122 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9718 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1737 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.093 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6815 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2378 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.348 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7002 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9996 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3526 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.958 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6556 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9165 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6971 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.493 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -59.3382 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.538 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2554 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 113.4101 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.7137 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3379 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1022 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 39.9534 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) 164.7319 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) -102.0729 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -134.3286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500183 -1.210024 0.233744 2 6 0 -1.416158 -1.411645 -0.552141 3 6 0 -0.499574 -0.324383 -0.885389 4 6 0 -0.790241 0.997105 -0.336061 5 6 0 -1.957900 1.140305 0.528039 6 6 0 -2.780431 0.097774 0.790233 7 1 0 1.215295 0.186503 -2.099758 8 1 0 -3.188184 -2.020559 0.474650 9 1 0 -1.190215 -2.394186 -0.965408 10 6 0 0.666704 -0.580499 -1.565706 11 6 0 0.082509 2.037888 -0.502517 12 1 0 -2.145069 2.129708 0.946319 13 1 0 -3.659494 0.204178 1.422113 14 1 0 0.000704 2.956514 0.065751 15 16 0 2.065469 -0.240925 0.261350 16 8 0 1.844215 -1.359326 1.117701 17 8 0 1.744725 1.163276 0.443359 18 1 0 0.912327 -1.578322 -1.906685 19 1 0 0.831864 2.081650 -1.285317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460588 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429964 2.823600 2.503957 1.459658 0.000000 6 C 1.448639 2.437530 2.861509 2.457273 1.353578 7 H 4.604378 3.445829 2.162515 2.791035 4.228974 8 H 1.090113 2.136621 3.457649 3.938741 3.392271 9 H 2.134531 1.089600 2.183455 3.472307 3.913100 10 C 3.696417 2.460982 1.374275 2.474581 3.772728 11 C 4.214418 3.761348 2.462872 1.368440 2.455803 12 H 3.433320 3.913806 3.476402 2.182395 1.090372 13 H 2.180870 3.397223 3.948296 3.457243 2.138020 14 H 4.862376 4.633583 3.452423 2.150890 2.710803 15 S 4.667450 3.762190 2.810947 3.169337 4.262207 16 O 4.435929 3.663487 3.252203 3.821851 4.588238 17 O 4.867827 4.196715 3.002596 2.657284 3.703664 18 H 4.045035 2.698965 2.146828 3.463874 4.642953 19 H 4.923942 4.218324 2.778788 2.169919 3.457914 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180181 5.557816 0.000000 9 H 3.438158 3.705831 2.491033 0.000000 10 C 4.230041 1.083723 4.593145 2.664201 0.000000 11 C 3.692109 2.694811 5.303138 4.634369 2.885759 12 H 2.134667 4.934235 4.305261 5.003206 4.643443 13 H 1.087818 6.013939 2.463590 4.306867 5.315899 14 H 4.053638 3.719895 5.925154 5.577774 3.951666 15 S 4.886428 2.545647 5.550987 4.091570 2.325938 16 O 4.859807 3.624523 5.116227 3.823355 3.032125 17 O 4.661829 2.775216 5.871232 4.822244 2.870405 18 H 4.870228 1.801020 4.762407 2.443833 1.082704 19 H 4.614363 2.098074 6.007194 4.921814 2.681964 11 12 13 14 15 11 C 0.000000 12 H 2.658884 0.000000 13 H 4.590129 2.495502 0.000000 14 H 1.083279 2.462387 4.776204 0.000000 15 S 3.115865 4.880340 5.858386 3.811184 0.000000 16 O 4.155692 5.302557 5.729574 4.809532 1.425872 17 O 2.102996 4.039487 5.575250 2.529802 1.451822 18 H 3.967021 5.588988 5.929566 5.028547 2.796201 19 H 1.084538 3.720839 5.570223 1.811518 3.050953 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 3.172268 3.705665 0.000000 19 H 4.317367 2.159872 3.713215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515651 -1.170935 -0.231190 2 6 0 1.427933 -1.401918 0.541399 3 6 0 0.489703 -0.335189 0.880711 4 6 0 0.762738 0.998567 0.352386 5 6 0 1.935811 1.173657 -0.498405 6 6 0 2.778571 0.149057 -0.766962 7 1 0 -1.245007 0.129446 2.085437 8 1 0 3.219717 -1.966186 -0.476572 9 1 0 1.215057 -2.393816 0.938955 10 6 0 -0.678324 -0.620593 1.546209 11 6 0 -0.129303 2.021892 0.524713 12 1 0 2.109850 2.171823 -0.901251 13 1 0 3.661560 0.279211 -1.388845 14 1 0 -0.057985 2.949582 -0.030084 15 16 0 -2.065532 -0.279605 -0.289375 16 8 0 -1.817059 -1.382069 -1.158826 17 8 0 -1.767292 1.132257 -0.449008 18 1 0 -0.909937 -1.627100 1.871087 19 1 0 -0.886606 2.041986 1.300801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575089 0.8107438 0.6888709 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808433 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141893 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079285 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209051 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529628 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101514 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852580 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621893 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645446 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848862 Mulliken charges: 1 1 C -0.058298 2 C -0.243017 3 C 0.191567 4 C -0.141893 5 C -0.079285 6 C -0.209051 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529628 11 C -0.101514 12 H 0.143518 13 H 0.153602 14 H 0.147420 15 S 1.191531 16 O -0.621893 17 O -0.645446 18 H 0.173591 19 H 0.151138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081233 3 C 0.191567 4 C -0.141893 5 C 0.064233 6 C -0.055448 10 C -0.182710 11 C 0.197044 15 S 1.191531 16 O -0.621893 17 O -0.645446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3977 Z= 2.4955 Tot= 2.8930 N-N= 3.410620305319D+02 E-N=-6.107042710607D+02 KE=-3.438851700833D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|EJR15|11-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||tutorial3_ejr15_opttspm6||0,1|C,-2.5001832777,-1.210024403 6,0.2337441805|C,-1.4161576954,-1.4116446886,-0.5521407276|C,-0.499574 1082,-0.324383008,-0.8853892289|C,-0.7902407432,0.9971052852,-0.336060 6035|C,-1.9578997605,1.1403046143,0.5280385693|C,-2.7804310538,0.09777 39434,0.7902330963|H,1.215295135,0.1865031714,-2.0997578512|H,-3.18818 36093,-2.020558666,0.4746498411|H,-1.1902149423,-2.3941863624,-0.96540 84984|C,0.666703855,-0.5804987832,-1.5657064023|C,0.082508712,2.037888 2669,-0.502517475|H,-2.1450690376,2.1297082921,0.9463192853|H,-3.65949 44613,0.2041778337,1.4221134878|H,0.000703903,2.9565135029,0.065750829 4|S,2.0654687079,-0.2409251645,0.2613499369|O,1.8442146376,-1.35932551 77,1.1177011814|O,1.7447247466,1.1632763585,0.443359338|H,0.9123269958 ,-1.5783215723,-1.9066849869|H,0.8318639965,2.0816498981,-1.2853169723 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=6.385e-009|RMS F=1.578e-006|Dipole=-0.1893253,0.5603191,-0.9724469|PG=C01 [X(C8H8O2S1 )]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:55:02 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_opttspm6.chk" ------------------------ tutorial3_ejr15_opttspm6 ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5001832777,-1.2100244036,0.2337441805 C,0,-1.4161576954,-1.4116446886,-0.5521407276 C,0,-0.4995741082,-0.324383008,-0.8853892289 C,0,-0.7902407432,0.9971052852,-0.3360606035 C,0,-1.9578997605,1.1403046143,0.5280385693 C,0,-2.7804310538,0.0977739434,0.7902330963 H,0,1.215295135,0.1865031714,-2.0997578512 H,0,-3.1881836093,-2.020558666,0.4746498411 H,0,-1.1902149423,-2.3941863624,-0.9654084984 C,0,0.666703855,-0.5804987832,-1.5657064023 C,0,0.082508712,2.0378882669,-0.502517475 H,0,-2.1450690376,2.1297082921,0.9463192853 H,0,-3.6594944613,0.2041778337,1.4221134878 H,0,0.000703903,2.9565135029,0.0657508294 S,0,2.0654687079,-0.2409251645,0.2613499369 O,0,1.8442146376,-1.3593255177,1.1177011814 O,0,1.7447247466,1.1632763585,0.443359338 H,0,0.9123269958,-1.5783215723,-1.9066849869 H,0,0.8318639965,2.0816498981,-1.2853169723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.103 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,19) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5737 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4498 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.586 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0788 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0342 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5028 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8899 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7958 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.3445 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4716 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2075 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.6474 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.997 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 100.1613 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3654 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4709 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.3645 calculate D2E/DX2 analytically ! ! A29 A(15,17,19) 113.8464 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8431 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2449 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4463 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0901 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4871 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7929 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2157 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1722 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1125 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9122 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9718 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1737 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.093 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6815 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2378 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.348 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 2.7002 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.9996 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 175.3526 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.958 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6556 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9165 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6971 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.493 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -59.3382 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.538 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2554 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 113.4101 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.7137 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3379 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1022 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3024 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2574 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 39.9534 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 164.7319 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) -102.0729 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -134.3286 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500183 -1.210024 0.233744 2 6 0 -1.416158 -1.411645 -0.552141 3 6 0 -0.499574 -0.324383 -0.885389 4 6 0 -0.790241 0.997105 -0.336061 5 6 0 -1.957900 1.140305 0.528039 6 6 0 -2.780431 0.097774 0.790233 7 1 0 1.215295 0.186503 -2.099758 8 1 0 -3.188184 -2.020559 0.474650 9 1 0 -1.190215 -2.394186 -0.965408 10 6 0 0.666704 -0.580499 -1.565706 11 6 0 0.082509 2.037888 -0.502517 12 1 0 -2.145069 2.129708 0.946319 13 1 0 -3.659494 0.204178 1.422113 14 1 0 0.000704 2.956514 0.065751 15 16 0 2.065469 -0.240925 0.261350 16 8 0 1.844215 -1.359326 1.117701 17 8 0 1.744725 1.163276 0.443359 18 1 0 0.912327 -1.578322 -1.906685 19 1 0 0.831864 2.081650 -1.285317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460588 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429964 2.823600 2.503957 1.459658 0.000000 6 C 1.448639 2.437530 2.861509 2.457273 1.353578 7 H 4.604378 3.445829 2.162515 2.791035 4.228974 8 H 1.090113 2.136621 3.457649 3.938741 3.392271 9 H 2.134531 1.089600 2.183455 3.472307 3.913100 10 C 3.696417 2.460982 1.374275 2.474581 3.772728 11 C 4.214418 3.761348 2.462872 1.368440 2.455803 12 H 3.433320 3.913806 3.476402 2.182395 1.090372 13 H 2.180870 3.397223 3.948296 3.457243 2.138020 14 H 4.862376 4.633583 3.452423 2.150890 2.710803 15 S 4.667450 3.762190 2.810947 3.169337 4.262207 16 O 4.435929 3.663487 3.252203 3.821851 4.588238 17 O 4.867827 4.196715 3.002596 2.657284 3.703664 18 H 4.045035 2.698965 2.146828 3.463874 4.642953 19 H 4.923942 4.218324 2.778788 2.169919 3.457914 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180181 5.557816 0.000000 9 H 3.438158 3.705831 2.491033 0.000000 10 C 4.230041 1.083723 4.593145 2.664201 0.000000 11 C 3.692109 2.694811 5.303138 4.634369 2.885759 12 H 2.134667 4.934235 4.305261 5.003206 4.643443 13 H 1.087818 6.013939 2.463590 4.306867 5.315899 14 H 4.053638 3.719895 5.925154 5.577774 3.951666 15 S 4.886428 2.545647 5.550987 4.091570 2.325938 16 O 4.859807 3.624523 5.116227 3.823355 3.032125 17 O 4.661829 2.775216 5.871232 4.822244 2.870405 18 H 4.870228 1.801020 4.762407 2.443833 1.082704 19 H 4.614363 2.098074 6.007194 4.921814 2.681964 11 12 13 14 15 11 C 0.000000 12 H 2.658884 0.000000 13 H 4.590129 2.495502 0.000000 14 H 1.083279 2.462387 4.776204 0.000000 15 S 3.115865 4.880340 5.858386 3.811184 0.000000 16 O 4.155692 5.302557 5.729574 4.809532 1.425872 17 O 2.102996 4.039487 5.575250 2.529802 1.451822 18 H 3.967021 5.588988 5.929566 5.028547 2.796201 19 H 1.084538 3.720839 5.570223 1.811518 3.050953 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 3.172268 3.705665 0.000000 19 H 4.317367 2.159872 3.713215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515651 -1.170935 -0.231190 2 6 0 1.427933 -1.401918 0.541399 3 6 0 0.489703 -0.335189 0.880711 4 6 0 0.762738 0.998567 0.352386 5 6 0 1.935811 1.173657 -0.498405 6 6 0 2.778571 0.149057 -0.766962 7 1 0 -1.245007 0.129446 2.085437 8 1 0 3.219717 -1.966186 -0.476572 9 1 0 1.215057 -2.393816 0.938955 10 6 0 -0.678324 -0.620593 1.546209 11 6 0 -0.129303 2.021892 0.524713 12 1 0 2.109850 2.171823 -0.901251 13 1 0 3.661560 0.279211 -1.388845 14 1 0 -0.057985 2.949582 -0.030084 15 16 0 -2.065532 -0.279605 -0.289375 16 8 0 -1.817059 -1.382069 -1.158826 17 8 0 -1.767292 1.132257 -0.449008 18 1 0 -0.909937 -1.627100 1.871087 19 1 0 -0.886606 2.041986 1.300801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575089 0.8107438 0.6888709 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620305319 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_opttspm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825090479E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058299 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808433 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141893 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079285 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209051 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529628 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101514 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852580 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621893 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645446 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848862 Mulliken charges: 1 1 C -0.058299 2 C -0.243017 3 C 0.191567 4 C -0.141893 5 C -0.079285 6 C -0.209051 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529628 11 C -0.101514 12 H 0.143518 13 H 0.153602 14 H 0.147420 15 S 1.191531 16 O -0.621893 17 O -0.645446 18 H 0.173591 19 H 0.151138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081233 3 C 0.191567 4 C -0.141893 5 C 0.064233 6 C -0.055448 10 C -0.182710 11 C 0.197044 15 S 1.191531 16 O -0.621893 17 O -0.645446 APT charges: 1 1 C 0.092188 2 C -0.377287 3 C 0.421805 4 C -0.389285 5 C 0.002272 6 C -0.388832 7 H 0.186405 8 H 0.172865 9 H 0.181020 10 C -0.820313 11 C 0.035361 12 H 0.161266 13 H 0.194628 14 H 0.187670 15 S 1.084129 16 O -0.584846 17 O -0.518875 18 H 0.226169 19 H 0.133652 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265052 2 C -0.196267 3 C 0.421805 4 C -0.389285 5 C 0.163538 6 C -0.194204 10 C -0.407739 11 C 0.356683 15 S 1.084129 16 O -0.584846 17 O -0.518875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3977 Z= 2.4955 Tot= 2.8930 N-N= 3.410620305319D+02 E-N=-6.107042710513D+02 KE=-3.438851700874D+01 Exact polarizability: 132.262 -0.515 127.162 -18.905 -2.747 59.994 Approx polarizability: 99.473 -5.276 124.267 -19.028 1.583 50.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.5418 -1.3645 -0.6490 -0.0265 0.3115 0.8736 Low frequencies --- 1.7880 63.4717 84.1235 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2446150 16.0811255 44.7148777 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5418 63.4717 84.1235 Red. masses -- 7.0653 7.4402 5.2916 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7177 1.6156 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1399 176.7729 224.0203 Red. masses -- 6.5558 8.9274 4.8682 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6420 1.3612 19.2415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.17 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 17 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.6923 295.1915 304.7164 Red. masses -- 3.9086 14.1873 9.0961 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1963 60.1559 71.1210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 19 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 10 11 12 A A A Frequencies -- 348.7826 420.3138 434.7329 Red. masses -- 2.7517 2.6372 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2715 2.7066 9.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 18 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 19 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 13 14 15 A A A Frequencies -- 448.0492 490.0978 558.0268 Red. masses -- 2.8206 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1127 0.6699 1.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 18 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 19 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 16 17 18 A A A Frequencies -- 702.8747 711.0952 747.8091 Red. masses -- 1.1925 2.2613 1.1285 Frc consts -- 0.3471 0.6737 0.3718 IR Inten -- 23.6063 0.2226 5.8796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.22 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.5982 821.9251 853.9980 Red. masses -- 1.2638 5.8123 2.9232 Frc consts -- 0.4917 2.3134 1.2561 IR Inten -- 41.5112 3.1837 32.6332 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.0860 898.2641 948.7409 Red. masses -- 2.8677 1.9792 1.5131 Frc consts -- 1.3507 0.9409 0.8024 IR Inten -- 59.2661 44.1701 4.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.03 0.02 0.07 -0.04 0.02 -0.02 2 6 -0.07 0.05 -0.08 0.04 0.08 0.08 -0.01 0.08 0.02 3 6 0.03 0.04 0.01 -0.04 -0.01 -0.09 0.02 -0.02 0.00 4 6 -0.04 -0.06 -0.05 0.03 0.00 0.05 0.02 0.01 0.00 5 6 -0.02 -0.05 0.11 -0.06 -0.03 -0.05 -0.03 -0.04 0.08 6 6 0.02 0.02 0.07 -0.05 -0.02 -0.05 -0.05 -0.02 0.00 7 1 -0.20 -0.02 -0.25 0.10 0.07 -0.04 0.34 0.27 -0.13 8 1 0.03 0.02 0.17 -0.26 -0.12 -0.30 0.03 0.02 0.17 9 1 0.19 0.19 0.42 -0.35 -0.06 -0.46 -0.10 0.04 -0.11 10 6 0.07 0.05 -0.05 0.04 0.00 -0.01 0.04 -0.09 -0.02 11 6 0.05 -0.06 0.00 0.01 -0.05 0.01 0.07 0.04 -0.09 12 1 -0.31 -0.12 -0.20 0.23 0.10 0.41 -0.16 -0.09 -0.12 13 1 -0.26 -0.01 -0.33 0.15 0.08 0.25 0.04 0.12 0.15 14 1 -0.08 -0.15 -0.16 -0.01 -0.14 -0.15 -0.32 0.21 0.22 15 16 0.04 0.04 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 16 8 -0.02 0.13 0.09 -0.01 0.08 0.05 0.00 0.00 0.00 17 8 -0.01 -0.21 0.02 -0.01 -0.12 0.02 0.00 0.01 0.00 18 1 0.03 -0.02 -0.30 -0.09 0.01 -0.10 -0.28 0.07 0.16 19 1 0.01 -0.10 -0.04 -0.10 0.00 -0.11 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9920 962.0437 985.2737 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9133 2.9375 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 19 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4686 1054.7832 1106.1964 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2683 6.1905 5.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2162 1185.7614 1194.5103 Red. masses -- 1.3588 13.5004 1.0618 Frc consts -- 1.0907 11.1838 0.8926 IR Inten -- 6.2898 185.3559 2.8641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7781 1307.3453 1322.7606 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4090 25.6472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 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 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2602 1382.5837 1446.7236 Red. masses -- 1.8925 1.9371 6.5338 Frc consts -- 2.0601 2.1817 8.0573 IR Inten -- 5.7101 10.9784 22.7805 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 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 -0.01 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2482 1650.1322 1661.8533 Red. masses -- 8.4144 9.6651 9.8385 Frc consts -- 12.3019 15.5058 16.0090 IR Inten -- 116.1951 76.1639 9.7613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 43 44 45 A A A Frequencies -- 1735.5516 2708.0663 2717.0967 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1706 39.7838 50.7789 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 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 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2748 2747.3624 2756.1462 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8552 53.2106 80.6160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 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 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7801 2765.5201 2775.9055 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2951 203.1117 125.4181 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 15 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 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.827492226.031402619.85402 X 0.99948 -0.01443 -0.02897 Y 0.01347 0.99936 -0.03329 Z 0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81074 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.03 165.66 254.34 322.31 (Kelvin) 349.18 424.71 438.42 501.82 604.74 625.48 644.64 705.14 802.88 1011.28 1023.11 1075.93 1169.15 1182.57 1228.71 1286.39 1292.40 1365.02 1379.77 1384.16 1417.59 1492.68 1517.60 1591.57 1679.36 1706.04 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.51 2266.43 2374.17 2391.03 2497.07 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721282D-44 -44.141895 -101.640469 Total V=0 0.373732D+17 16.572561 38.159732 Vib (Bot) 0.934031D-58 -58.029639 -133.618181 Vib (Bot) 1 0.325211D+01 0.512166 1.179305 Vib (Bot) 2 0.244651D+01 0.388547 0.894661 Vib (Bot) 3 0.177682D+01 0.249644 0.574826 Vib (Bot) 4 0.113746D+01 0.055937 0.128800 Vib (Bot) 5 0.881473D+00 -0.054791 -0.126161 Vib (Bot) 6 0.806944D+00 -0.093156 -0.214500 Vib (Bot) 7 0.645982D+00 -0.189780 -0.436984 Vib (Bot) 8 0.622444D+00 -0.205900 -0.474101 Vib (Bot) 9 0.529399D+00 -0.276217 -0.636013 Vib (Bot) 10 0.417658D+00 -0.379180 -0.873093 Vib (Bot) 11 0.399311D+00 -0.398689 -0.918015 Vib (Bot) 12 0.383347D+00 -0.416407 -0.958814 Vib (Bot) 13 0.338283D+00 -0.470720 -1.083872 Vib (Bot) 14 0.279057D+00 -0.554308 -1.276341 Vib (V=0) 0.483968D+03 2.684817 6.182019 Vib (V=0) 1 0.379032D+01 0.578676 1.332452 Vib (V=0) 2 0.299708D+01 0.476698 1.097638 Vib (V=0) 3 0.234583D+01 0.370297 0.852640 Vib (V=0) 4 0.174251D+01 0.241174 0.555324 Vib (V=0) 5 0.151341D+01 0.179956 0.414364 Vib (V=0) 6 0.144929D+01 0.161157 0.371077 Vib (V=0) 7 0.131688D+01 0.119546 0.275265 Vib (V=0) 8 0.129840D+01 0.113407 0.261130 Vib (V=0) 9 0.122819D+01 0.089266 0.205543 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056860 0.130925 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110368D+01 0.042845 0.098655 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902049D+06 5.955230 13.712424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001062 0.000000775 0.000000237 2 6 0.000000965 0.000000481 -0.000000583 3 6 -0.000002627 0.000001173 0.000003477 4 6 -0.000002676 -0.000002751 0.000000732 5 6 0.000000729 0.000000294 -0.000000991 6 6 -0.000000083 -0.000001187 0.000000106 7 1 -0.000000280 0.000000349 -0.000000428 8 1 0.000000106 -0.000000044 0.000000164 9 1 0.000000320 -0.000000150 0.000000398 10 6 0.000004267 -0.000000181 -0.000003142 11 6 0.000003343 0.000000296 0.000001432 12 1 -0.000000176 0.000000070 -0.000000254 13 1 -0.000000090 0.000000023 -0.000000071 14 1 -0.000000636 0.000000842 -0.000000772 15 16 -0.000004659 -0.000002935 -0.000001360 16 8 0.000001304 -0.000000550 0.000001119 17 8 0.000001967 0.000003980 0.000000701 18 1 -0.000000387 -0.000000431 -0.000000657 19 1 -0.000000325 -0.000000056 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004659 RMS 0.000001581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005196 RMS 0.000001423 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 --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06439 0.07426 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24028 0.26151 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28420 Eigenvalues --- 0.31183 0.40347 0.41841 0.44152 0.46895 Eigenvalues --- 0.49350 0.60786 0.64173 0.67701 0.70873 Eigenvalues --- 0.89973 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70901 -0.30532 0.29619 0.25693 -0.23905 R20 R19 A27 R7 D18 1 -0.17502 0.14837 -0.13241 0.12584 0.11688 Angle between quadratic step and forces= 70.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59700 0.00001 0.00000 0.00001 0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97409 0.00000 0.00000 0.00004 0.00004 3.97413 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R19 2.74355 0.00000 0.00000 0.00001 0.00001 2.74355 R20 4.08157 0.00000 0.00000 -0.00004 -0.00004 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A23 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74814 0.00000 0.00000 0.00004 0.00004 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 A28 2.11821 0.00000 0.00000 -0.00004 -0.00004 2.11817 A29 1.98699 0.00000 0.00000 -0.00002 -0.00002 1.98698 D1 -0.01471 0.00000 0.00000 -0.00001 -0.00001 -0.01472 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00157 0.00000 0.00000 -0.00002 -0.00002 0.00155 D6 -3.13264 0.00000 0.00000 -0.00003 -0.00003 -3.13267 D7 3.13798 0.00000 0.00000 -0.00003 -0.00003 3.13795 D8 0.00376 0.00000 0.00000 -0.00003 -0.00003 0.00373 D9 0.00301 0.00000 0.00000 0.00005 0.00005 0.00306 D10 3.02138 0.00000 0.00000 0.00007 0.00007 3.02145 D11 -3.14006 0.00000 0.00000 0.00006 0.00006 -3.14000 D12 -0.12168 0.00000 0.00000 0.00007 0.00007 -0.12161 D13 0.02049 0.00000 0.00000 -0.00007 -0.00007 0.02041 D14 3.03850 0.00000 0.00000 -0.00005 -0.00005 3.03844 D15 -2.99641 0.00000 0.00000 -0.00008 -0.00008 -2.99649 D16 0.02160 0.00000 0.00000 -0.00007 -0.00007 0.02154 D17 2.79860 0.00000 0.00000 0.00002 0.00002 2.79862 D18 0.04713 0.00000 0.00000 0.00003 0.00003 0.04716 D19 -0.47123 0.00000 0.00000 0.00004 0.00004 -0.47120 D20 3.06048 0.00000 0.00000 0.00004 0.00004 3.06052 D21 -0.03417 0.00000 0.00000 0.00004 0.00004 -0.03413 D22 3.11813 0.00000 0.00000 0.00005 0.00005 3.11818 D23 -3.05287 0.00000 0.00000 0.00003 0.00003 -3.05284 D24 0.09943 0.00000 0.00000 0.00003 0.00003 0.09946 D25 -2.90585 0.00000 0.00000 -0.00003 -0.00003 -2.90588 D26 -1.03565 0.00000 0.00000 0.00003 0.00003 -1.03562 D27 0.37591 0.00000 0.00000 -0.00001 -0.00001 0.37590 D28 0.10918 0.00000 0.00000 -0.00001 -0.00001 0.10917 D29 1.97938 0.00000 0.00000 0.00005 0.00005 1.97943 D30 -2.89225 0.00000 0.00000 0.00001 0.00001 -2.89224 D31 0.02335 0.00000 0.00000 0.00000 0.00000 0.02336 D32 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D33 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69732 0.00000 0.00000 -0.00004 -0.00004 0.69728 D36 2.87511 0.00000 0.00000 -0.00002 -0.00002 2.87509 D37 -1.78151 0.00000 0.00000 -0.00004 -0.00004 -1.78155 D38 -2.34448 0.00000 0.00000 -0.00004 -0.00004 -2.34451 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-5.808263D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,17) 2.103 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0342 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5028 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7958 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3445 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4716 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2075 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6474 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.997 -DE/DX = 0.0 ! ! A25 A(14,11,17) 100.1613 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3654 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4709 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.3645 -DE/DX = 0.0 ! ! A29 A(15,17,19) 113.8464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8431 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2449 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4463 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0901 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4871 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7929 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2157 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1722 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1125 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9122 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9718 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1737 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.093 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6815 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2378 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.348 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7002 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9996 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3526 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.958 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6556 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9165 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6971 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.493 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -59.3382 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.538 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2554 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 113.4101 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.7137 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3379 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1022 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 39.9534 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) 164.7319 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) -102.0729 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -134.3286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|EJR15|11-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||tu torial3_ejr15_opttspm6||0,1|C,-2.5001832777,-1.2100244036,0.2337441805 |C,-1.4161576954,-1.4116446886,-0.5521407276|C,-0.4995741082,-0.324383 008,-0.8853892289|C,-0.7902407432,0.9971052852,-0.3360606035|C,-1.9578 997605,1.1403046143,0.5280385693|C,-2.7804310538,0.0977739434,0.790233 0963|H,1.215295135,0.1865031714,-2.0997578512|H,-3.1881836093,-2.02055 8666,0.4746498411|H,-1.1902149423,-2.3941863624,-0.9654084984|C,0.6667 03855,-0.5804987832,-1.5657064023|C,0.082508712,2.0378882669,-0.502517 475|H,-2.1450690376,2.1297082921,0.9463192853|H,-3.6594944613,0.204177 8337,1.4221134878|H,0.000703903,2.9565135029,0.0657508294|S,2.06546870 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:55:51 2017.