Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6opte xtendoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13953 1.30547 -1.58681 C -0.209 -0.06505 -1.5081 C 0.75853 -0.82279 -0.68779 C 1.42507 -0.05222 0.39543 C 0.98158 1.35861 0.54296 C 0.48317 2.04778 -0.54393 H 0.53652 -2.67642 -1.72462 H -0.65707 1.84775 -2.37863 H -0.77326 -0.63993 -2.24299 C 1.02008 -2.11482 -0.9389 C 2.37926 -0.5546 1.19162 H 1.2856 1.88 1.45258 H 0.42266 3.13072 -0.54581 H 2.8544 0.00998 1.98092 H 1.72767 -2.70314 -0.3739 H 2.75213 -1.56621 1.11108 S -1.63035 -0.06115 0.44051 O -0.77216 0.80888 1.22979 O -2.01008 -1.4237 0.58102 Add virtual bond connecting atoms O18 and C5 Dist= 3.71D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3745 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4235 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4776 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4871 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3419 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4862 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3404 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3801 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0916 calculate D2E/DX2 analytically ! ! R12 R(5,18) 1.962 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0846 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0801 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4548 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4214 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0063 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.896 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.7056 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6659 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.8806 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2729 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6047 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.1652 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2191 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.4957 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.8843 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6127 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2392 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.936 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 92.0348 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2181 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 95.3248 calculate D2E/DX2 analytically ! ! A18 A(12,5,18) 95.2253 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.3297 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.6681 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.3384 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3311 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 123.6679 calculate D2E/DX2 analytically ! ! A24 A(7,10,15) 112.9992 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4414 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.5003 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 113.0582 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.6277 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 120.3264 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.9361 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 173.4686 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 163.3446 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.7494 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2892 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -172.079 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 171.5886 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.7988 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 22.2321 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -156.5996 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.404 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.7644 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 2.6232 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.3917 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.5718 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.4133 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.3085 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 179.207 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.9509 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 0.4664 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -27.2033 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.0699 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) 70.1621 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 151.8465 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.8803 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) -110.7881 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5911 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 0.3509 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.4421 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -178.6159 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 27.2304 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -162.1408 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.6625 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 2.9663 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) -68.2559 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,13) 102.3729 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) -57.5022 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) 63.1233 calculate D2E/DX2 analytically ! ! D39 D(12,5,18,17) -174.7875 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 108.3573 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139526 1.305472 -1.586813 2 6 0 -0.209004 -0.065048 -1.508098 3 6 0 0.758526 -0.822794 -0.687794 4 6 0 1.425073 -0.052215 0.395427 5 6 0 0.981575 1.358609 0.542959 6 6 0 0.483170 2.047775 -0.543931 7 1 0 0.536517 -2.676422 -1.724624 8 1 0 -0.657065 1.847752 -2.378629 9 1 0 -0.773264 -0.639932 -2.242987 10 6 0 1.020084 -2.114820 -0.938896 11 6 0 2.379260 -0.554602 1.191621 12 1 0 1.285603 1.880001 1.452576 13 1 0 0.422660 3.130720 -0.545811 14 1 0 2.854401 0.009977 1.980915 15 1 0 1.727673 -2.703140 -0.373896 16 1 0 2.752129 -1.566210 1.111081 17 16 0 -1.630352 -0.061151 0.440506 18 8 0 -0.772162 0.808880 1.229786 19 8 0 -2.010084 -1.423704 0.581018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374536 0.000000 3 C 2.478760 1.477563 0.000000 4 C 2.867152 2.508741 1.487093 0.000000 5 C 2.407409 2.766064 2.514562 1.486230 0.000000 6 C 1.423505 2.423374 2.887332 2.485867 1.380104 7 H 4.041226 2.724327 2.135472 3.488640 4.649891 8 H 1.090361 2.148811 3.463327 3.954815 3.385274 9 H 2.148670 1.090387 2.190535 3.484153 3.851639 10 C 3.669181 2.456871 1.341937 2.489734 3.776518 11 C 4.186150 3.771904 2.496178 1.340444 2.456555 12 H 3.405725 3.844822 3.487706 2.206915 1.091644 13 H 2.175148 3.396753 3.970294 3.467252 2.153644 14 H 4.834314 4.643629 3.494025 2.135560 2.719192 15 H 4.585474 3.463620 2.138569 2.776838 4.230259 16 H 4.887418 4.228699 2.786229 2.136684 3.465861 17 S 2.863607 2.411909 2.749527 3.055771 2.974622 18 O 2.929174 2.928635 2.946605 2.503094 1.962021 19 O 3.955614 3.074775 3.104219 3.703475 4.085675 6 7 8 9 10 6 C 0.000000 7 H 4.869797 0.000000 8 H 2.169392 4.724459 0.000000 9 H 3.418945 2.476190 2.494088 0.000000 10 C 4.215622 1.080094 4.537360 2.663089 0.000000 11 C 3.657822 4.049976 5.266617 4.662855 2.969973 12 H 2.158260 5.605062 4.295711 4.924041 4.663500 13 H 1.084636 5.926674 2.484157 4.304469 5.294065 14 H 4.018732 5.130336 5.891811 5.605683 4.050281 15 H 4.914152 1.801120 5.515120 3.742327 1.079828 16 H 4.576912 3.765997 5.954479 4.953399 2.739226 17 S 3.143829 4.027748 3.541006 2.875886 3.625620 18 O 2.501358 4.752737 3.756749 3.762873 4.057505 19 O 4.419614 3.656565 4.614390 3.181042 3.459725 11 12 13 14 15 11 C 0.000000 12 H 2.681693 0.000000 13 H 4.519796 2.510482 0.000000 14 H 1.080506 2.497451 4.694331 0.000000 15 H 2.737083 4.953444 5.980513 3.765057 0.000000 16 H 1.081142 3.760809 5.498442 1.803174 2.132434 17 S 4.109094 3.646252 3.921189 4.742460 4.349677 18 O 3.433948 2.330522 3.157734 3.788720 4.599484 19 O 4.516029 4.747171 5.284956 5.261023 4.064437 16 17 18 19 16 H 0.000000 17 S 4.681988 0.000000 18 O 4.251561 1.454788 0.000000 19 O 4.793740 1.421440 2.633967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139525 1.305472 1.586813 2 6 0 0.209004 -0.065048 1.508098 3 6 0 -0.758525 -0.822795 0.687794 4 6 0 -1.425073 -0.052216 -0.395427 5 6 0 -0.981576 1.358608 -0.542959 6 6 0 -0.483171 2.047775 0.543931 7 1 0 -0.536515 -2.676422 1.724624 8 1 0 0.657064 1.847752 2.378629 9 1 0 0.773264 -0.639931 2.242987 10 6 0 -1.020083 -2.114821 0.938896 11 6 0 -2.379260 -0.554604 -1.191621 12 1 0 -1.285604 1.880000 -1.452576 13 1 0 -0.422662 3.130720 0.545811 14 1 0 -2.854401 0.009975 -1.980915 15 1 0 -1.727671 -2.703141 0.373896 16 1 0 -2.752128 -1.566212 -1.111081 17 16 0 1.630352 -0.061150 -0.440506 18 8 0 0.772161 0.808881 -1.229786 19 8 0 2.010085 -1.423703 -0.581018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2918174 1.0859233 0.9283384 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8148079486 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) = 0.882633939409E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.25D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.41D-06 Max=8.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.42D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.36D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.90D-09 Max=4.53D-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 -- -1.17227 -1.10874 -1.07822 -1.01353 -0.98980 Alpha occ. eigenvalues -- -0.89962 -0.84485 -0.77053 -0.74546 -0.71674 Alpha occ. eigenvalues -- -0.63194 -0.60603 -0.59914 -0.58395 -0.54614 Alpha occ. eigenvalues -- -0.53936 -0.52501 -0.52117 -0.50929 -0.48957 Alpha occ. eigenvalues -- -0.47390 -0.45283 -0.44286 -0.43379 -0.42665 Alpha occ. eigenvalues -- -0.40143 -0.37102 -0.34852 -0.30942 Alpha virt. eigenvalues -- -0.02938 -0.01536 0.02117 0.03024 0.04462 Alpha virt. eigenvalues -- 0.08671 0.10469 0.13662 0.13944 0.15326 Alpha virt. eigenvalues -- 0.16714 0.17827 0.19120 0.19745 0.20876 Alpha virt. eigenvalues -- 0.21256 0.21369 0.21613 0.22055 0.22427 Alpha virt. eigenvalues -- 0.22784 0.22890 0.23874 0.28318 0.29280 Alpha virt. eigenvalues -- 0.29752 0.30565 0.33399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.022770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.316842 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.940646 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.007200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.914068 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.321312 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.839567 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834673 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.353987 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.328969 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855587 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.836082 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842955 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840884 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839818 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.838601 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.602420 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.600977 Mulliken charges: 1 1 C -0.022770 2 C -0.316842 3 C 0.059354 4 C -0.007200 5 C 0.085932 6 C -0.321312 7 H 0.160433 8 H 0.137358 9 H 0.165327 10 C -0.353987 11 C -0.328969 12 H 0.144413 13 H 0.163918 14 H 0.157045 15 H 0.159116 16 H 0.160182 17 S 1.161399 18 O -0.602420 19 O -0.600977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114589 2 C -0.151515 3 C 0.059354 4 C -0.007200 5 C 0.230345 6 C -0.157393 10 C -0.034439 11 C -0.011742 17 S 1.161399 18 O -0.602420 19 O -0.600977 APT charges: 1 1 C -0.022770 2 C -0.316842 3 C 0.059354 4 C -0.007200 5 C 0.085932 6 C -0.321312 7 H 0.160433 8 H 0.137358 9 H 0.165327 10 C -0.353987 11 C -0.328969 12 H 0.144413 13 H 0.163918 14 H 0.157045 15 H 0.159116 16 H 0.160182 17 S 1.161399 18 O -0.602420 19 O -0.600977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.114589 2 C -0.151515 3 C 0.059354 4 C -0.007200 5 C 0.230345 6 C -0.157393 10 C -0.034439 11 C -0.011742 17 S 1.161399 18 O -0.602420 19 O -0.600977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4762 Y= 0.9023 Z= 1.3679 Tot= 1.7064 N-N= 3.488148079486D+02 E-N=-6.259615981216D+02 KE=-3.454673411985D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.674 -17.654 122.838 21.516 -5.313 72.346 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 0.000008794 0.000030980 0.000033977 2 6 0.001830011 -0.000066590 -0.002603993 3 6 0.000040685 0.000040520 0.000019305 4 6 -0.000048605 -0.000063597 -0.000023436 5 6 0.008056870 0.002636837 -0.003107281 6 6 0.000044383 -0.000060607 -0.000016040 7 1 -0.000003086 -0.000004908 -0.000000683 8 1 -0.000007373 0.000001495 -0.000028139 9 1 0.000012360 0.000022884 0.000040082 10 6 -0.000004194 -0.000019507 -0.000016504 11 6 0.000012313 0.000018323 -0.000001244 12 1 -0.000007650 -0.000023645 -0.000042139 13 1 -0.000000251 0.000040346 0.000001766 14 1 -0.000000828 -0.000003650 0.000003661 15 1 -0.000002740 -0.000004278 -0.000003307 16 1 0.000002589 0.000004378 0.000004530 17 16 -0.001916740 -0.000073033 0.002482712 18 8 -0.008028423 -0.002509166 0.003250370 19 8 0.000011886 0.000033220 0.000006365 ------------------------------------------------------------------- Cartesian Forces: Max 0.008056870 RMS 0.001791027 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011602123 RMS 0.001778465 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03807 0.00192 0.00890 0.01060 0.01180 Eigenvalues --- 0.01684 0.01834 0.01935 0.01974 0.02076 Eigenvalues --- 0.02416 0.02892 0.03809 0.04213 0.04445 Eigenvalues --- 0.04583 0.06646 0.07735 0.07943 0.08536 Eigenvalues --- 0.08595 0.10176 0.10447 0.10679 0.10802 Eigenvalues --- 0.10924 0.13788 0.14632 0.14851 0.15743 Eigenvalues --- 0.17936 0.19373 0.25997 0.26329 0.26846 Eigenvalues --- 0.26900 0.27173 0.27930 0.27961 0.28036 Eigenvalues --- 0.28542 0.36854 0.37389 0.39141 0.45573 Eigenvalues --- 0.50295 0.56769 0.60596 0.71556 0.75628 Eigenvalues --- 0.77149 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.76669 -0.21111 0.20607 -0.18551 0.17843 R18 D10 D21 D32 R2 1 -0.16831 -0.16699 0.16504 -0.15265 0.13559 RFO step: Lambda0=2.594469470D-03 Lambda=-8.48869021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03853718 RMS(Int)= 0.00106340 Iteration 2 RMS(Cart)= 0.00148400 RMS(Int)= 0.00040610 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00040610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59750 -0.00003 0.00000 0.02504 0.02505 2.62255 R2 2.69003 0.00045 0.00000 -0.02875 -0.02870 2.66133 R3 2.06048 0.00002 0.00000 0.00038 0.00038 2.06086 R4 2.79219 0.00025 0.00000 0.00308 0.00302 2.79521 R5 2.06053 -0.00005 0.00000 -0.00032 -0.00032 2.06021 R6 2.81020 0.00059 0.00000 -0.00029 -0.00034 2.80986 R7 2.53589 0.00003 0.00000 -0.00107 -0.00107 2.53483 R8 2.80857 0.00037 0.00000 0.00456 0.00458 2.81315 R9 2.53307 0.00001 0.00000 -0.00120 -0.00120 2.53187 R10 2.60802 0.00051 0.00000 0.02719 0.02723 2.63525 R11 2.06291 -0.00005 0.00000 0.00024 0.00024 2.06314 R12 3.70768 0.01160 0.00000 -0.12676 -0.12676 3.58092 R13 2.04966 0.00004 0.00000 -0.00074 -0.00074 2.04892 R14 2.04108 0.00000 0.00000 -0.00016 -0.00016 2.04092 R15 2.04058 0.00000 0.00000 -0.00057 -0.00057 2.04001 R16 2.04186 0.00000 0.00000 0.00021 0.00021 2.04207 R17 2.04306 0.00000 0.00000 0.00090 0.00090 2.04397 R18 2.74915 -0.00020 0.00000 0.03410 0.03410 2.78325 R19 2.68613 -0.00003 0.00000 0.00955 0.00955 2.69568 A1 2.09450 0.00015 0.00000 -0.00545 -0.00631 2.08819 A2 2.11003 -0.00003 0.00000 -0.00796 -0.00755 2.10248 A3 2.07180 -0.00006 0.00000 0.01258 0.01300 2.08480 A4 2.10602 -0.00044 0.00000 -0.01842 -0.02058 2.08544 A5 2.10976 0.00028 0.00000 -0.00700 -0.00798 2.10178 A6 2.02934 0.00024 0.00000 0.00054 -0.00057 2.02878 A7 2.01768 0.00029 0.00000 -0.00723 -0.00815 2.00953 A8 2.11473 -0.00018 0.00000 0.00507 0.00552 2.12025 A9 2.15058 -0.00011 0.00000 0.00226 0.00271 2.15329 A10 2.01578 0.00053 0.00000 -0.00700 -0.00783 2.00795 A11 2.16219 -0.00026 0.00000 0.00528 0.00569 2.16788 A12 2.10509 -0.00027 0.00000 0.00178 0.00219 2.10728 A13 2.09857 -0.00127 0.00000 -0.01626 -0.01759 2.08098 A14 2.04092 0.00062 0.00000 0.00566 0.00520 2.04611 A15 1.60631 0.00181 0.00000 0.03530 0.03557 1.64188 A16 2.11565 0.00038 0.00000 -0.00421 -0.00445 2.11120 A17 1.66373 0.00228 0.00000 0.01501 0.01533 1.67906 A18 1.66199 -0.00306 0.00000 0.00859 0.00844 1.67043 A19 2.06524 0.00084 0.00000 -0.00829 -0.00911 2.05613 A20 2.08860 -0.00019 0.00000 0.01496 0.01534 2.10394 A21 2.11775 -0.00053 0.00000 -0.00764 -0.00722 2.11053 A22 2.15253 0.00000 0.00000 -0.00077 -0.00077 2.15176 A23 2.15841 0.00001 0.00000 0.00046 0.00046 2.15887 A24 1.97221 -0.00001 0.00000 0.00031 0.00031 1.97251 A25 2.15446 0.00000 0.00000 0.00143 0.00143 2.15589 A26 2.15549 0.00001 0.00000 -0.00178 -0.00178 2.15371 A27 1.97324 -0.00001 0.00000 0.00035 0.00035 1.97359 A28 2.31479 -0.00003 0.00000 -0.03501 -0.03501 2.27978 A29 2.10009 0.00857 0.00000 0.00156 0.00156 2.10165 D1 -0.41776 0.00063 0.00000 -0.08707 -0.08674 -0.50451 D2 3.02760 0.00027 0.00000 0.00960 0.00937 3.03697 D3 2.85090 -0.00002 0.00000 -0.08028 -0.07993 2.77097 D4 0.01308 -0.00038 0.00000 0.01640 0.01618 0.02926 D5 -0.02250 -0.00044 0.00000 -0.00390 -0.00378 -0.02628 D6 -3.00335 -0.00122 0.00000 0.00356 0.00374 -2.99961 D7 2.99479 0.00020 0.00000 -0.01200 -0.01199 2.98280 D8 0.01394 -0.00058 0.00000 -0.00454 -0.00447 0.00947 D9 0.38802 -0.00071 0.00000 0.10011 0.09982 0.48784 D10 -2.73318 -0.00015 0.00000 0.09516 0.09494 -2.63824 D11 -3.04392 -0.00036 0.00000 0.00664 0.00655 -3.03737 D12 0.11806 0.00021 0.00000 0.00168 0.00167 0.11973 D13 0.04578 0.00063 0.00000 -0.02788 -0.02793 0.01785 D14 -3.07862 0.00124 0.00000 -0.03165 -0.03160 -3.11021 D15 -3.11667 0.00005 0.00000 -0.02278 -0.02291 -3.13958 D16 0.04212 0.00066 0.00000 -0.02655 -0.02658 0.01554 D17 -0.02284 -0.00030 0.00000 0.00323 0.00320 -0.01964 D18 3.12775 -0.00030 0.00000 0.00442 0.00439 3.13214 D19 3.14074 0.00030 0.00000 -0.00200 -0.00197 3.13877 D20 0.00814 0.00030 0.00000 -0.00081 -0.00078 0.00736 D21 -0.47479 -0.00010 0.00000 -0.05830 -0.05801 -0.53279 D22 2.91592 0.00103 0.00000 0.00671 0.00697 2.92289 D23 1.22456 0.00348 0.00000 -0.02174 -0.02183 1.20274 D24 2.65022 -0.00069 0.00000 -0.05462 -0.05444 2.59578 D25 -0.24226 0.00044 0.00000 0.01039 0.01054 -0.23172 D26 -1.93362 0.00289 0.00000 -0.01806 -0.01826 -1.95187 D27 -3.13446 -0.00031 0.00000 0.00076 0.00071 -3.13375 D28 0.00612 -0.00032 0.00000 0.00025 0.00020 0.00632 D29 0.02517 0.00032 0.00000 -0.00311 -0.00306 0.02211 D30 -3.11744 0.00032 0.00000 -0.00363 -0.00358 -3.12101 D31 0.47526 0.00007 0.00000 0.07747 0.07728 0.55254 D32 -2.82989 0.00091 0.00000 0.07205 0.07191 -2.75798 D33 -2.92626 -0.00109 0.00000 0.01095 0.01111 -2.91515 D34 0.05177 -0.00025 0.00000 0.00553 0.00574 0.05751 D35 -1.19129 -0.00321 0.00000 0.02977 0.02985 -1.16144 D36 1.78674 -0.00237 0.00000 0.02435 0.02447 1.81122 D37 -1.00360 0.00071 0.00000 0.03562 0.03581 -0.96779 D38 1.10171 -0.00012 0.00000 0.02523 0.02513 1.12683 D39 -3.05062 0.00014 0.00000 0.02488 0.02479 -3.02582 D40 1.89119 0.00001 0.00000 -0.05812 -0.05812 1.83307 Item Value Threshold Converged? Maximum Force 0.011602 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.120415 0.001800 NO RMS Displacement 0.038945 0.001200 NO Predicted change in Energy= 9.458345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136171 1.303717 -1.578572 2 6 0 -0.261731 -0.072823 -1.454727 3 6 0 0.744206 -0.828649 -0.677079 4 6 0 1.409694 -0.061584 0.409038 5 6 0 0.944835 1.344125 0.563896 6 6 0 0.495353 2.040228 -0.557744 7 1 0 0.546673 -2.664105 -1.748506 8 1 0 -0.629386 1.832688 -2.394815 9 1 0 -0.832428 -0.643302 -2.187826 10 6 0 1.032749 -2.107508 -0.960884 11 6 0 2.370943 -0.556105 1.200576 12 1 0 1.247369 1.873499 1.469542 13 1 0 0.486381 3.124311 -0.574113 14 1 0 2.842343 0.009408 1.991597 15 1 0 1.765555 -2.689712 -0.422909 16 1 0 2.753820 -1.563958 1.113727 17 16 0 -1.626949 -0.051532 0.408794 18 8 0 -0.770633 0.849412 1.198897 19 8 0 -1.947409 -1.428963 0.595517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387792 0.000000 3 C 2.476841 1.479162 0.000000 4 C 2.864321 2.503479 1.486914 0.000000 5 C 2.400078 2.745611 2.510223 1.488654 0.000000 6 C 1.408317 2.417175 2.882121 2.487629 1.394514 7 H 4.029735 2.730305 2.134449 3.488971 4.644528 8 H 1.090561 2.156364 3.452548 3.950658 3.386862 9 H 2.155655 1.090218 2.191457 3.479829 3.831514 10 C 3.658466 2.461606 1.341374 2.490900 3.774448 11 C 4.179500 3.770301 2.499228 1.339807 2.459679 12 H 3.395560 3.823205 3.487515 2.212592 1.091769 13 H 2.170500 3.399532 3.962697 3.459627 2.162014 14 H 4.826270 4.638878 3.496620 2.135888 2.724029 15 H 4.571607 3.467368 2.138062 2.779537 4.233108 16 H 4.880992 4.232492 2.790379 2.135507 3.468672 17 S 2.829972 2.310191 2.721288 3.036660 2.930185 18 O 2.885008 2.855034 2.937672 2.491509 1.894940 19 O 3.933801 2.980626 3.037214 3.629689 4.007006 6 7 8 9 10 6 C 0.000000 7 H 4.852967 0.000000 8 H 2.164010 4.692757 0.000000 9 H 3.409032 2.485672 2.492909 0.000000 10 C 4.201789 1.080008 4.510432 2.669864 0.000000 11 C 3.653830 4.058165 5.256914 4.663738 2.978174 12 H 2.168690 5.606840 4.296176 4.902671 4.669202 13 H 1.084244 5.906657 2.495633 4.305605 5.274471 14 H 4.016432 5.138690 5.883694 5.603351 4.058708 15 H 4.899379 1.800981 5.484182 3.748632 1.079528 16 H 4.569972 3.778121 5.940804 4.960749 2.749826 17 S 3.132702 4.025434 3.522164 2.779189 3.630021 18 O 2.471144 4.771507 3.728478 3.701609 4.081693 19 O 4.396861 3.638745 4.617103 3.099588 3.429891 11 12 13 14 15 11 C 0.000000 12 H 2.690304 0.000000 13 H 4.499618 2.513993 0.000000 14 H 1.080619 2.508250 4.672905 0.000000 15 H 2.748540 4.967170 5.954999 3.778169 0.000000 16 H 1.081621 3.769895 5.474482 1.803877 2.145983 17 S 4.106659 3.618374 3.939321 4.741682 4.377306 18 O 3.441654 2.279108 3.146238 3.793095 4.646278 19 O 4.447037 4.677262 5.293739 5.192270 4.051269 16 17 18 19 16 H 0.000000 17 S 4.687803 0.000000 18 O 4.272397 1.472834 0.000000 19 O 4.731630 1.426491 2.634362 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225331 1.277261 1.586069 2 6 0 0.282225 -0.102377 1.447051 3 6 0 -0.771935 -0.800921 0.679781 4 6 0 -1.417789 0.008388 -0.387368 5 6 0 -0.888309 1.391636 -0.536923 6 6 0 -0.386980 2.053747 0.583321 7 1 0 -0.645225 -2.654675 1.730215 8 1 0 0.757140 1.773480 2.398639 9 1 0 0.836966 -0.707148 2.164748 10 6 0 -1.117041 -2.067278 0.956412 11 6 0 -2.414943 -0.431173 -1.166825 12 1 0 -1.180120 1.944232 -1.432157 13 1 0 -0.325435 3.135919 0.609792 14 1 0 -2.871730 0.164459 -1.944196 15 1 0 -1.886022 -2.608007 0.425693 16 1 0 -2.844493 -1.420289 -1.082916 17 16 0 1.615377 -0.127590 -0.439495 18 8 0 0.790378 0.821566 -1.206122 19 8 0 1.865816 -1.516844 -0.644754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2985166 1.1067898 0.9388301 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 349.8786826709 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.006022 -0.007628 0.024477 Ang= -3.02 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) = 0.947430199443E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0003 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 0.000610418 0.003382126 0.000605955 2 6 -0.001691430 -0.002441365 0.001246620 3 6 0.000775509 -0.000479213 -0.000101193 4 6 0.000466973 -0.000237940 0.000131874 5 6 -0.001150865 -0.001736543 0.002429990 6 6 -0.001689603 0.000657300 -0.002651352 7 1 0.000004372 0.000005070 -0.000008061 8 1 0.000236385 -0.000006436 -0.000112052 9 1 0.000141001 -0.000101264 -0.000427892 10 6 0.000025428 0.000135512 0.000050805 11 6 -0.000083148 0.000007446 -0.000077844 12 1 0.000133429 0.000109560 0.000082433 13 1 0.000202552 0.000043954 -0.000147388 14 1 0.000001734 0.000002403 -0.000003583 15 1 -0.000036259 -0.000019023 0.000039475 16 1 -0.000020683 -0.000011654 0.000014762 17 16 -0.000992458 -0.000941332 -0.002354444 18 8 0.003166458 0.002208999 0.001203629 19 8 -0.000099811 -0.000577600 0.000078267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382126 RMS 0.001098559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856143 RMS 0.000681886 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05753 0.00223 0.00935 0.01074 0.01259 Eigenvalues --- 0.01694 0.01830 0.01933 0.01974 0.02068 Eigenvalues --- 0.02412 0.02889 0.03826 0.04337 0.04445 Eigenvalues --- 0.04654 0.06644 0.07744 0.07942 0.08536 Eigenvalues --- 0.08595 0.10162 0.10426 0.10678 0.10799 Eigenvalues --- 0.10907 0.13773 0.14628 0.14849 0.15730 Eigenvalues --- 0.17933 0.19347 0.25994 0.26320 0.26846 Eigenvalues --- 0.26898 0.27156 0.27914 0.27938 0.28033 Eigenvalues --- 0.28424 0.36837 0.37370 0.39139 0.45570 Eigenvalues --- 0.50295 0.56737 0.60568 0.71497 0.75627 Eigenvalues --- 0.77145 Eigenvectors required to have negative eigenvalues: R12 D9 D1 R18 D3 1 -0.75660 0.21073 -0.20152 0.19266 -0.17978 D31 D10 R2 D21 D32 1 0.17256 0.16733 -0.14983 -0.14807 0.14794 RFO step: Lambda0=2.705882299D-04 Lambda=-1.21552485D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00947406 RMS(Int)= 0.00007151 Iteration 2 RMS(Cart)= 0.00009592 RMS(Int)= 0.00002330 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62255 0.00286 0.00000 -0.00179 -0.00179 2.62076 R2 2.66133 -0.00124 0.00000 0.00397 0.00397 2.66530 R3 2.06086 -0.00003 0.00000 -0.00028 -0.00028 2.06058 R4 2.79521 0.00069 0.00000 0.00037 0.00037 2.79559 R5 2.06021 0.00027 0.00000 0.00044 0.00044 2.06065 R6 2.80986 0.00003 0.00000 0.00013 0.00013 2.80999 R7 2.53483 -0.00013 0.00000 0.00005 0.00005 2.53488 R8 2.81315 0.00036 0.00000 -0.00191 -0.00191 2.81123 R9 2.53187 -0.00011 0.00000 0.00035 0.00035 2.53222 R10 2.63525 0.00240 0.00000 -0.00380 -0.00380 2.63145 R11 2.06314 0.00016 0.00000 -0.00004 -0.00004 2.06310 R12 3.58092 -0.00242 0.00000 0.05046 0.05046 3.63137 R13 2.04892 0.00004 0.00000 0.00040 0.00040 2.04932 R14 2.04092 0.00000 0.00000 0.00006 0.00006 2.04098 R15 2.04001 0.00001 0.00000 0.00017 0.00017 2.04018 R16 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R17 2.04397 0.00000 0.00000 -0.00015 -0.00015 2.04381 R18 2.78325 0.00279 0.00000 -0.00331 -0.00331 2.77994 R19 2.69568 0.00059 0.00000 -0.00056 -0.00056 2.69512 A1 2.08819 -0.00006 0.00000 0.00149 0.00144 2.08963 A2 2.10248 0.00005 0.00000 0.00076 0.00078 2.10326 A3 2.08480 0.00001 0.00000 -0.00158 -0.00157 2.08323 A4 2.08544 -0.00010 0.00000 0.00323 0.00317 2.08861 A5 2.10178 -0.00005 0.00000 0.00059 0.00059 2.10237 A6 2.02878 0.00001 0.00000 0.00023 0.00023 2.02901 A7 2.00953 -0.00001 0.00000 0.00246 0.00240 2.01194 A8 2.12025 0.00007 0.00000 -0.00178 -0.00175 2.11850 A9 2.15329 -0.00007 0.00000 -0.00068 -0.00066 2.15263 A10 2.00795 0.00003 0.00000 0.00244 0.00238 2.01033 A11 2.16788 -0.00006 0.00000 -0.00180 -0.00177 2.16611 A12 2.10728 0.00003 0.00000 -0.00063 -0.00060 2.10667 A13 2.08098 0.00029 0.00000 0.00627 0.00615 2.08713 A14 2.04611 -0.00023 0.00000 -0.00051 -0.00056 2.04555 A15 1.64188 -0.00009 0.00000 -0.01079 -0.01076 1.63112 A16 2.11120 -0.00003 0.00000 0.00019 0.00015 2.11135 A17 1.67906 -0.00071 0.00000 -0.00602 -0.00599 1.67308 A18 1.67043 0.00070 0.00000 -0.00191 -0.00192 1.66851 A19 2.05613 -0.00027 0.00000 0.00311 0.00304 2.05917 A20 2.10394 0.00005 0.00000 -0.00267 -0.00265 2.10129 A21 2.11053 0.00022 0.00000 0.00085 0.00087 2.11140 A22 2.15176 0.00000 0.00000 0.00021 0.00021 2.15196 A23 2.15887 0.00000 0.00000 -0.00007 -0.00007 2.15881 A24 1.97251 0.00000 0.00000 -0.00014 -0.00014 1.97238 A25 2.15589 0.00000 0.00000 -0.00034 -0.00034 2.15555 A26 2.15371 0.00000 0.00000 0.00038 0.00038 2.15409 A27 1.97359 0.00000 0.00000 -0.00004 -0.00004 1.97355 A28 2.27978 -0.00005 0.00000 0.00181 0.00181 2.28159 A29 2.10165 -0.00257 0.00000 -0.00711 -0.00711 2.09454 D1 -0.50451 -0.00021 0.00000 0.01606 0.01606 -0.48844 D2 3.03697 0.00020 0.00000 0.00447 0.00447 3.04144 D3 2.77097 -0.00027 0.00000 0.01041 0.01041 2.78138 D4 0.02926 0.00014 0.00000 -0.00118 -0.00118 0.02808 D5 -0.02628 0.00012 0.00000 0.00424 0.00423 -0.02205 D6 -2.99961 0.00010 0.00000 -0.00445 -0.00445 -3.00406 D7 2.98280 0.00017 0.00000 0.01000 0.00999 2.99279 D8 0.00947 0.00016 0.00000 0.00131 0.00131 0.01078 D9 0.48784 0.00033 0.00000 -0.01501 -0.01502 0.47282 D10 -2.63824 0.00013 0.00000 -0.01465 -0.01466 -2.65290 D11 -3.03737 -0.00008 0.00000 -0.00385 -0.00385 -3.04122 D12 0.11973 -0.00027 0.00000 -0.00349 -0.00349 0.11624 D13 0.01785 -0.00027 0.00000 -0.00432 -0.00432 0.01353 D14 -3.11021 -0.00039 0.00000 -0.00492 -0.00492 -3.11513 D15 -3.13958 -0.00007 0.00000 -0.00470 -0.00470 3.13891 D16 0.01554 -0.00020 0.00000 -0.00530 -0.00530 0.01025 D17 -0.01964 0.00011 0.00000 -0.00037 -0.00037 -0.02001 D18 3.13214 0.00015 0.00000 -0.00021 -0.00021 3.13193 D19 3.13877 -0.00010 0.00000 -0.00001 -0.00001 3.13876 D20 0.00736 -0.00006 0.00000 0.00015 0.00016 0.00752 D21 -0.53279 -0.00003 0.00000 0.02346 0.02349 -0.50930 D22 2.92289 -0.00015 0.00000 0.00331 0.00331 2.92620 D23 1.20274 -0.00086 0.00000 0.01128 0.01126 1.21400 D24 2.59578 0.00009 0.00000 0.02403 0.02406 2.61984 D25 -0.23172 -0.00003 0.00000 0.00388 0.00388 -0.22784 D26 -1.95187 -0.00074 0.00000 0.01185 0.01183 -1.94004 D27 -3.13375 0.00006 0.00000 0.00029 0.00029 -3.13346 D28 0.00632 0.00004 0.00000 -0.00039 -0.00040 0.00593 D29 0.02211 -0.00007 0.00000 -0.00037 -0.00036 0.02174 D30 -3.12101 -0.00009 0.00000 -0.00105 -0.00105 -3.12206 D31 0.55254 0.00005 0.00000 -0.02387 -0.02390 0.52864 D32 -2.75798 0.00004 0.00000 -0.01550 -0.01552 -2.77350 D33 -2.91515 0.00014 0.00000 -0.00301 -0.00302 -2.91817 D34 0.05751 0.00013 0.00000 0.00536 0.00537 0.06287 D35 -1.16144 0.00051 0.00000 -0.00903 -0.00903 -1.17047 D36 1.81122 0.00051 0.00000 -0.00066 -0.00064 1.81057 D37 -0.96779 -0.00034 0.00000 -0.01316 -0.01316 -0.98095 D38 1.12683 -0.00016 0.00000 -0.00947 -0.00947 1.11737 D39 -3.02582 -0.00019 0.00000 -0.01076 -0.01077 -3.03659 D40 1.83307 -0.00006 0.00000 0.01438 0.01438 1.84745 Item Value Threshold Converged? Maximum Force 0.002856 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.033367 0.001800 NO RMS Displacement 0.009479 0.001200 NO Predicted change in Energy= 7.501415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141208 1.304247 -1.579223 2 6 0 -0.254702 -0.073075 -1.463277 3 6 0 0.748560 -0.827135 -0.680099 4 6 0 1.413856 -0.059611 0.405904 5 6 0 0.958895 1.348779 0.555986 6 6 0 0.491029 2.042412 -0.557133 7 1 0 0.549932 -2.664826 -1.747817 8 1 0 -0.638947 1.834233 -2.391852 9 1 0 -0.821638 -0.644824 -2.198645 10 6 0 1.035355 -2.107163 -0.960502 11 6 0 2.368492 -0.558844 1.202787 12 1 0 1.265026 1.878458 1.460218 13 1 0 0.474387 3.126627 -0.572717 14 1 0 2.840457 0.005751 1.994125 15 1 0 1.766017 -2.689525 -0.419614 16 1 0 2.744374 -1.569654 1.120910 17 16 0 -1.630733 -0.050851 0.417279 18 8 0 -0.773954 0.841304 1.213562 19 8 0 -1.959984 -1.427155 0.594515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386846 0.000000 3 C 2.478487 1.479360 0.000000 4 C 2.866891 2.505615 1.486981 0.000000 5 C 2.402358 2.751710 2.511323 1.487641 0.000000 6 C 1.410418 2.419193 2.883702 2.489488 1.392501 7 H 4.032324 2.728657 2.134616 3.488842 4.645835 8 H 1.090411 2.155857 3.455163 3.953237 3.387995 9 H 2.155354 1.090449 2.191972 3.481894 3.838325 10 C 3.661261 2.460598 1.341399 2.490542 3.774800 11 C 4.184409 3.771606 2.498283 1.339994 2.458524 12 H 3.397854 3.829475 3.488255 2.211298 1.091747 13 H 2.170962 3.400406 3.964711 3.463007 2.160894 14 H 4.831690 4.641104 3.495884 2.135862 2.722544 15 H 4.575196 3.466749 2.138123 2.778838 4.232155 16 H 4.886369 4.232283 2.788950 2.135823 3.467611 17 S 2.835665 2.330332 2.732743 3.044622 2.946926 18 O 2.900747 2.875966 2.947488 2.500094 1.921640 19 O 3.936196 2.996001 3.053010 3.645345 4.028293 6 7 8 9 10 6 C 0.000000 7 H 4.855850 0.000000 8 H 2.164805 4.697844 0.000000 9 H 3.411582 2.482913 2.493276 0.000000 10 C 4.204518 1.080040 4.515158 2.668306 0.000000 11 C 3.659060 4.055661 5.262408 4.664125 2.975629 12 H 2.166946 5.607519 4.297152 4.910030 4.668813 13 H 1.084455 5.909948 2.493802 4.306642 5.278032 14 H 4.022029 5.136206 5.889515 5.604775 4.056183 15 H 4.902625 1.800999 5.489805 3.747228 1.079617 16 H 4.576069 3.774197 5.947504 4.958951 2.746259 17 S 3.135777 4.034328 3.525393 2.801874 3.637956 18 O 2.485599 4.776545 3.742078 3.722097 4.085782 19 O 4.401323 3.649386 4.615211 3.116025 3.442752 11 12 13 14 15 11 C 0.000000 12 H 2.687815 0.000000 13 H 4.508075 2.513138 0.000000 14 H 1.080617 2.504810 4.682610 0.000000 15 H 2.744988 4.965000 5.959813 3.774264 0.000000 16 H 1.081540 3.767370 5.484183 1.803784 2.141145 17 S 4.107174 3.632543 3.938018 4.741432 4.381883 18 O 3.440276 2.300862 3.157824 3.790962 4.646016 19 O 4.456418 4.698639 5.293913 5.201572 4.062649 16 17 18 19 16 H 0.000000 17 S 4.684380 0.000000 18 O 4.266138 1.471080 0.000000 19 O 4.735861 1.426195 2.633589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216288 1.280980 1.587104 2 6 0 0.267138 -0.098977 1.458750 3 6 0 -0.777542 -0.801084 0.681448 4 6 0 -1.420475 0.004449 -0.390404 5 6 0 -0.905135 1.392516 -0.534521 6 6 0 -0.394192 2.055171 0.578531 7 1 0 -0.648544 -2.654847 1.731928 8 1 0 0.746360 1.781401 2.398028 9 1 0 0.816497 -0.701573 2.182741 10 6 0 -1.117696 -2.069492 0.954919 11 6 0 -2.405415 -0.445130 -1.179934 12 1 0 -1.197767 1.942968 -1.430781 13 1 0 -0.329216 3.137408 0.602638 14 1 0 -2.860861 0.146587 -1.961070 15 1 0 -1.879660 -2.614236 0.418040 16 1 0 -2.824875 -1.438945 -1.101751 17 16 0 1.621166 -0.121684 -0.437704 18 8 0 0.795809 0.814363 -1.216600 19 8 0 1.886889 -1.509664 -0.629884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953004 1.1002900 0.9358233 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 349.4902369231 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001074 0.002274 -0.002005 Ang= 0.37 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) = 0.953322598906E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0003 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 -0.000084526 -0.000411420 -0.000154011 2 6 0.000268614 0.000324738 -0.000200314 3 6 -0.000115882 0.000028322 0.000051968 4 6 -0.000147728 0.000087071 -0.000025921 5 6 0.000411972 0.000297209 -0.000457896 6 6 0.000274614 -0.000096267 0.000465913 7 1 -0.000001077 -0.000001306 0.000002134 8 1 -0.000047604 0.000014147 0.000022318 9 1 -0.000044342 0.000005294 0.000069991 10 6 -0.000000182 -0.000017698 0.000001518 11 6 0.000009584 -0.000002189 0.000021967 12 1 -0.000075073 -0.000037662 -0.000010082 13 1 -0.000045967 -0.000004079 0.000034874 14 1 0.000000053 0.000000065 0.000004171 15 1 0.000003464 0.000002968 -0.000006855 16 1 0.000004816 0.000000008 -0.000005433 17 16 0.000155628 0.000061612 0.000358597 18 8 -0.000545418 -0.000316000 -0.000184597 19 8 -0.000020947 0.000065188 0.000011657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545418 RMS 0.000180087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544966 RMS 0.000115226 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06916 0.00226 0.00984 0.01080 0.01301 Eigenvalues --- 0.01688 0.01834 0.01935 0.01973 0.02098 Eigenvalues --- 0.02430 0.02900 0.03846 0.04348 0.04445 Eigenvalues --- 0.04672 0.06659 0.07758 0.07959 0.08536 Eigenvalues --- 0.08595 0.10169 0.10432 0.10679 0.10800 Eigenvalues --- 0.10911 0.13781 0.14641 0.14849 0.15738 Eigenvalues --- 0.17934 0.19390 0.25997 0.26333 0.26846 Eigenvalues --- 0.26900 0.27173 0.27930 0.27959 0.28037 Eigenvalues --- 0.28539 0.36842 0.37377 0.39140 0.45571 Eigenvalues --- 0.50295 0.56749 0.60563 0.71502 0.75627 Eigenvalues --- 0.77146 Eigenvectors required to have negative eigenvalues: R12 D9 R18 D1 D31 1 -0.75841 0.20138 0.19928 -0.19391 0.17457 D3 D10 R2 D21 D32 1 -0.17338 0.16011 -0.15403 -0.15221 0.14769 RFO step: Lambda0=7.629755102D-06 Lambda=-3.47912389D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186933 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62076 -0.00034 0.00000 0.00072 0.00072 2.62148 R2 2.66530 0.00020 0.00000 -0.00076 -0.00076 2.66454 R3 2.06058 0.00001 0.00000 0.00002 0.00002 2.06060 R4 2.79559 -0.00006 0.00000 0.00008 0.00008 2.79567 R5 2.06065 -0.00003 0.00000 -0.00002 -0.00002 2.06063 R6 2.80999 0.00000 0.00000 -0.00001 -0.00001 2.80997 R7 2.53488 0.00002 0.00000 -0.00003 -0.00003 2.53484 R8 2.81123 -0.00012 0.00000 0.00010 0.00010 2.81134 R9 2.53222 0.00002 0.00000 -0.00002 -0.00002 2.53220 R10 2.63145 -0.00039 0.00000 0.00071 0.00071 2.63215 R11 2.06310 -0.00005 0.00000 -0.00005 -0.00005 2.06305 R12 3.63137 0.00048 0.00000 -0.00710 -0.00710 3.62427 R13 2.04932 0.00000 0.00000 -0.00003 -0.00003 2.04929 R14 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R15 2.04018 0.00000 0.00000 -0.00003 -0.00003 2.04015 R16 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R17 2.04381 0.00000 0.00000 0.00004 0.00004 2.04385 R18 2.77994 -0.00036 0.00000 0.00085 0.00085 2.78079 R19 2.69512 -0.00006 0.00000 0.00021 0.00021 2.69532 A1 2.08963 -0.00004 0.00000 -0.00034 -0.00034 2.08929 A2 2.10326 0.00002 0.00000 -0.00012 -0.00012 2.10314 A3 2.08323 0.00001 0.00000 0.00032 0.00033 2.08356 A4 2.08861 0.00003 0.00000 -0.00060 -0.00061 2.08800 A5 2.10237 0.00001 0.00000 -0.00023 -0.00023 2.10214 A6 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A7 2.01194 -0.00001 0.00000 -0.00049 -0.00049 2.01145 A8 2.11850 0.00000 0.00000 0.00035 0.00036 2.11886 A9 2.15263 0.00001 0.00000 0.00013 0.00013 2.15277 A10 2.01033 0.00000 0.00000 -0.00027 -0.00028 2.01005 A11 2.16611 0.00001 0.00000 0.00020 0.00020 2.16631 A12 2.10667 -0.00001 0.00000 0.00008 0.00008 2.10675 A13 2.08713 0.00000 0.00000 -0.00062 -0.00062 2.08651 A14 2.04555 0.00005 0.00000 0.00022 0.00022 2.04578 A15 1.63112 -0.00007 0.00000 0.00124 0.00124 1.63236 A16 2.11135 -0.00004 0.00000 -0.00004 -0.00004 2.11132 A17 1.67308 0.00016 0.00000 0.00021 0.00021 1.67329 A18 1.66851 -0.00012 0.00000 0.00000 0.00000 1.66852 A19 2.05917 0.00006 0.00000 -0.00045 -0.00045 2.05872 A20 2.10129 -0.00002 0.00000 0.00047 0.00047 2.10176 A21 2.11140 -0.00005 0.00000 -0.00023 -0.00023 2.11117 A22 2.15196 0.00000 0.00000 -0.00003 -0.00003 2.15194 A23 2.15881 0.00000 0.00000 0.00002 0.00002 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15555 0.00000 0.00000 0.00006 0.00006 2.15561 A26 2.15409 0.00000 0.00000 -0.00008 -0.00008 2.15401 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28159 0.00001 0.00000 -0.00048 -0.00048 2.28112 A29 2.09454 0.00054 0.00000 0.00128 0.00128 2.09582 D1 -0.48844 0.00004 0.00000 -0.00311 -0.00311 -0.49155 D2 3.04144 -0.00005 0.00000 -0.00058 -0.00058 3.04086 D3 2.78138 0.00007 0.00000 -0.00193 -0.00193 2.77946 D4 0.02808 -0.00002 0.00000 0.00060 0.00060 0.02868 D5 -0.02205 0.00001 0.00000 -0.00026 -0.00026 -0.02231 D6 -3.00406 0.00002 0.00000 0.00119 0.00119 -3.00287 D7 2.99279 -0.00002 0.00000 -0.00146 -0.00146 2.99133 D8 0.01078 -0.00002 0.00000 -0.00001 -0.00001 0.01077 D9 0.47282 -0.00007 0.00000 0.00348 0.00348 0.47630 D10 -2.65290 -0.00004 0.00000 0.00335 0.00335 -2.64955 D11 -3.04122 0.00002 0.00000 0.00102 0.00102 -3.04020 D12 0.11624 0.00005 0.00000 0.00089 0.00089 0.11713 D13 0.01353 0.00005 0.00000 -0.00071 -0.00071 0.01282 D14 -3.11513 0.00006 0.00000 -0.00102 -0.00102 -3.11616 D15 3.13891 0.00002 0.00000 -0.00058 -0.00058 3.13833 D16 0.01025 0.00003 0.00000 -0.00089 -0.00089 0.00935 D17 -0.02001 -0.00002 0.00000 0.00014 0.00014 -0.01987 D18 3.13193 -0.00002 0.00000 0.00012 0.00012 3.13205 D19 3.13876 0.00001 0.00000 0.00001 0.00001 3.13877 D20 0.00752 0.00001 0.00000 -0.00002 -0.00002 0.00750 D21 -0.50930 0.00001 0.00000 -0.00250 -0.00250 -0.51180 D22 2.92620 -0.00001 0.00000 -0.00093 -0.00093 2.92527 D23 1.21400 0.00016 0.00000 -0.00162 -0.00162 1.21237 D24 2.61984 0.00000 0.00000 -0.00220 -0.00220 2.61765 D25 -0.22784 -0.00002 0.00000 -0.00063 -0.00063 -0.22847 D26 -1.94004 0.00014 0.00000 -0.00132 -0.00132 -1.94136 D27 -3.13346 -0.00001 0.00000 0.00009 0.00009 -3.13337 D28 0.00593 0.00000 0.00000 0.00018 0.00018 0.00611 D29 0.02174 0.00001 0.00000 -0.00024 -0.00024 0.02150 D30 -3.12206 0.00001 0.00000 -0.00014 -0.00014 -3.12221 D31 0.52864 -0.00003 0.00000 0.00308 0.00308 0.53172 D32 -2.77350 -0.00004 0.00000 0.00168 0.00168 -2.77182 D33 -2.91817 0.00000 0.00000 0.00149 0.00149 -2.91668 D34 0.06287 0.00000 0.00000 0.00010 0.00010 0.06297 D35 -1.17047 -0.00005 0.00000 0.00162 0.00162 -1.16885 D36 1.81057 -0.00005 0.00000 0.00022 0.00022 1.81080 D37 -0.98095 0.00011 0.00000 0.00402 0.00402 -0.97693 D38 1.11737 0.00012 0.00000 0.00362 0.00362 1.12098 D39 -3.03659 0.00008 0.00000 0.00362 0.00362 -3.03297 D40 1.84745 0.00008 0.00000 -0.00233 -0.00233 1.84512 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.006581 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy= 2.075739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140523 1.304508 -1.579328 2 6 0 -0.256305 -0.072862 -1.461637 3 6 0 0.747889 -0.827206 -0.679849 4 6 0 1.413138 -0.059830 0.406278 5 6 0 0.957511 1.348379 0.556568 6 6 0 0.492049 2.042386 -0.557795 7 1 0 0.549865 -2.664266 -1.748693 8 1 0 -0.637803 1.834244 -2.392417 9 1 0 -0.824122 -0.644388 -2.196482 10 6 0 1.035342 -2.106850 -0.961244 11 6 0 2.367817 -0.558900 1.203191 12 1 0 1.262594 1.877996 1.461158 13 1 0 0.476626 3.126602 -0.573454 14 1 0 2.839615 0.005685 1.994644 15 1 0 1.766639 -2.689118 -0.421143 16 1 0 2.743967 -1.569618 1.121129 17 16 0 -1.629238 -0.052262 0.415946 18 8 0 -0.773347 0.843264 1.210226 19 8 0 -1.956501 -1.428616 0.597310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387229 0.000000 3 C 2.478415 1.479403 0.000000 4 C 2.866690 2.505258 1.486975 0.000000 5 C 2.402011 2.750714 2.511143 1.487695 0.000000 6 C 1.410015 2.418933 2.883559 2.489409 1.392876 7 H 4.031933 2.729045 2.134579 3.488871 4.645613 8 H 1.090422 2.156141 3.454902 3.953046 3.387861 9 H 2.155547 1.090438 2.191989 3.481580 3.837267 10 C 3.660881 2.460864 1.341380 2.490610 3.774708 11 C 4.184073 3.771413 2.498398 1.339982 2.458617 12 H 3.397379 3.828267 3.488116 2.211472 1.091720 13 H 2.170871 3.400386 3.964530 3.462698 2.161082 14 H 4.831298 4.640772 3.495988 2.135892 2.722720 15 H 4.574681 3.466947 2.138106 2.778982 4.232256 16 H 4.886036 4.232327 2.789090 2.135785 3.467688 17 S 2.835174 2.326088 2.729842 3.042401 2.944969 18 O 2.897382 2.871492 2.945676 2.498525 1.917884 19 O 3.937701 2.994662 3.050664 3.642051 4.025522 6 7 8 9 10 6 C 0.000000 7 H 4.855322 0.000000 8 H 2.164654 4.696970 0.000000 9 H 3.411211 2.483598 2.493336 0.000000 10 C 4.204057 1.080035 4.514409 2.668747 0.000000 11 C 3.658724 4.055999 5.262061 4.664071 2.975973 12 H 2.167241 5.607430 4.296913 4.908680 4.668905 13 H 1.084438 5.909373 2.494146 4.306568 5.277458 14 H 4.021711 5.136551 5.889173 5.604560 4.056535 15 H 4.902079 1.800984 5.488904 3.747637 1.079602 16 H 4.575641 3.774680 5.947071 4.959218 2.746688 17 S 3.136173 4.031962 3.525444 2.797071 3.635653 18 O 2.482945 4.775862 3.738910 3.717707 4.085316 19 O 4.401991 3.648620 4.617758 3.114894 3.440962 11 12 13 14 15 11 C 0.000000 12 H 2.688220 0.000000 13 H 4.507326 2.513246 0.000000 14 H 1.080623 2.505425 4.681769 0.000000 15 H 2.745488 4.965445 5.959020 3.774819 0.000000 16 H 1.081561 3.767775 5.483332 1.803817 2.141740 17 S 4.105226 3.630573 3.939384 4.739862 4.380149 18 O 3.439916 2.297540 3.155562 3.790823 4.646570 19 O 4.452327 4.694943 5.295357 5.197354 4.060527 16 17 18 19 16 H 0.000000 17 S 4.682369 0.000000 18 O 4.266314 1.471529 0.000000 19 O 4.731666 1.426304 2.633811 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216374 1.283462 1.585372 2 6 0 0.270003 -0.096762 1.456882 3 6 0 -0.775748 -0.800507 0.682428 4 6 0 -1.419602 0.003306 -0.390153 5 6 0 -0.904284 1.391211 -0.536460 6 6 0 -0.395357 2.055898 0.576774 7 1 0 -0.645918 -2.652295 1.736209 8 1 0 0.746231 1.784857 2.395851 9 1 0 0.820918 -0.698061 2.180753 10 6 0 -1.115832 -2.068324 0.958628 11 6 0 -2.404837 -0.447481 -1.178603 12 1 0 -1.196625 1.940349 -1.433587 13 1 0 -0.332046 3.138245 0.599626 14 1 0 -2.860820 0.143081 -1.960308 15 1 0 -1.878490 -2.613925 0.423640 16 1 0 -2.824089 -1.441278 -1.098790 17 16 0 1.619824 -0.122690 -0.437320 18 8 0 0.794678 0.815377 -1.214857 19 8 0 1.883992 -1.510720 -0.632080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953647 1.1016913 0.9364907 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 349.5540519733 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000515 -0.000303 -0.000109 Ang= 0.07 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) = 0.953542712699E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0003 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 -0.000005193 0.000011470 0.000001706 2 6 -0.000006798 -0.000028068 0.000002965 3 6 0.000010330 -0.000008044 -0.000000386 4 6 -0.000005090 0.000009543 -0.000003025 5 6 0.000002743 0.000012707 -0.000008354 6 6 0.000012559 -0.000007791 0.000008661 7 1 0.000000395 0.000000029 -0.000000132 8 1 -0.000000449 -0.000000017 0.000000349 9 1 0.000001732 -0.000000117 -0.000005386 10 6 0.000000543 0.000000985 0.000001185 11 6 0.000000255 -0.000000173 -0.000000630 12 1 -0.000004229 -0.000003243 -0.000001584 13 1 -0.000000825 0.000000150 0.000000737 14 1 -0.000000046 0.000000102 0.000000316 15 1 -0.000000364 -0.000000056 0.000000223 16 1 0.000000024 -0.000000158 -0.000000273 17 16 -0.000017428 0.000029700 0.000014478 18 8 -0.000001965 -0.000018818 0.000001541 19 8 0.000013804 0.000001802 -0.000012392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029700 RMS 0.000008383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035381 RMS 0.000009015 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06878 0.00178 0.01017 0.01083 0.01286 Eigenvalues --- 0.01676 0.01832 0.01933 0.01970 0.02103 Eigenvalues --- 0.02426 0.02907 0.03987 0.04313 0.04451 Eigenvalues --- 0.04642 0.06684 0.07759 0.07972 0.08536 Eigenvalues --- 0.08595 0.10175 0.10431 0.10679 0.10801 Eigenvalues --- 0.10910 0.13789 0.14649 0.14850 0.15760 Eigenvalues --- 0.17935 0.19593 0.25999 0.26334 0.26846 Eigenvalues --- 0.26901 0.27179 0.27932 0.27988 0.28039 Eigenvalues --- 0.28615 0.36845 0.37376 0.39143 0.45571 Eigenvalues --- 0.50296 0.56764 0.60622 0.71505 0.75627 Eigenvalues --- 0.77146 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 D31 1 -0.76239 0.19588 0.19572 -0.19017 0.17845 D3 D21 D10 R2 D32 1 -0.16814 -0.15823 0.15483 -0.15164 0.14659 RFO step: Lambda0=2.013230277D-10 Lambda=-7.37333046D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036776 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00002 0.00000 0.00002 0.00002 2.62150 R2 2.66454 0.00001 0.00000 0.00001 0.00001 2.66456 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R5 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R8 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81133 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63213 R11 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R12 3.62427 0.00000 0.00000 0.00003 0.00003 3.62430 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78079 -0.00002 0.00000 -0.00002 -0.00002 2.78077 R19 2.69532 -0.00001 0.00000 0.00001 0.00001 2.69534 A1 2.08929 0.00001 0.00000 0.00002 0.00002 2.08931 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 -0.00001 -0.00001 2.08355 A4 2.08800 -0.00001 0.00000 -0.00001 -0.00001 2.08799 A5 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A6 2.02899 0.00001 0.00000 0.00000 0.00000 2.02899 A7 2.01145 -0.00001 0.00000 -0.00002 -0.00002 2.01143 A8 2.11886 0.00001 0.00000 0.00001 0.00001 2.11887 A9 2.15277 0.00000 0.00000 0.00001 0.00001 2.15277 A10 2.01005 0.00002 0.00000 0.00003 0.00003 2.01008 A11 2.16631 -0.00001 0.00000 -0.00001 -0.00001 2.16630 A12 2.10675 -0.00001 0.00000 -0.00001 -0.00001 2.10674 A13 2.08651 0.00000 0.00000 -0.00006 -0.00006 2.08645 A14 2.04578 -0.00001 0.00000 0.00001 0.00001 2.04579 A15 1.63236 0.00002 0.00000 0.00002 0.00002 1.63238 A16 2.11132 0.00001 0.00000 0.00005 0.00005 2.11137 A17 1.67329 -0.00001 0.00000 0.00012 0.00012 1.67341 A18 1.66852 0.00000 0.00000 -0.00015 -0.00015 1.66837 A19 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05871 A20 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10175 A21 2.11117 0.00000 0.00000 0.00001 0.00001 2.11118 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28112 0.00001 0.00000 -0.00002 -0.00002 2.28110 A29 2.09582 -0.00002 0.00000 0.00004 0.00004 2.09585 D1 -0.49155 0.00000 0.00000 0.00002 0.00002 -0.49153 D2 3.04086 0.00000 0.00000 0.00006 0.00006 3.04091 D3 2.77946 0.00000 0.00000 0.00003 0.00003 2.77948 D4 0.02868 0.00000 0.00000 0.00006 0.00006 0.02874 D5 -0.02231 -0.00001 0.00000 -0.00004 -0.00004 -0.02235 D6 -3.00287 -0.00001 0.00000 0.00004 0.00004 -3.00283 D7 2.99133 0.00000 0.00000 -0.00004 -0.00004 2.99129 D8 0.01077 0.00000 0.00000 0.00003 0.00003 0.01080 D9 0.47630 0.00000 0.00000 -0.00013 -0.00013 0.47618 D10 -2.64955 0.00000 0.00000 -0.00014 -0.00014 -2.64969 D11 -3.04020 0.00000 0.00000 -0.00016 -0.00016 -3.04036 D12 0.11713 0.00000 0.00000 -0.00017 -0.00017 0.11696 D13 0.01282 -0.00001 0.00000 0.00021 0.00021 0.01304 D14 -3.11616 -0.00001 0.00000 0.00028 0.00028 -3.11587 D15 3.13833 0.00000 0.00000 0.00022 0.00022 3.13856 D16 0.00935 0.00000 0.00000 0.00029 0.00029 0.00965 D17 -0.01987 0.00000 0.00000 0.00000 0.00000 -0.01986 D18 3.13205 0.00000 0.00000 0.00003 0.00003 3.13208 D19 3.13877 0.00000 0.00000 -0.00001 -0.00001 3.13876 D20 0.00750 0.00000 0.00000 0.00002 0.00002 0.00752 D21 -0.51180 0.00000 0.00000 -0.00023 -0.00023 -0.51203 D22 2.92527 0.00000 0.00000 -0.00025 -0.00025 2.92502 D23 1.21237 -0.00001 0.00000 -0.00009 -0.00009 1.21228 D24 2.61765 0.00000 0.00000 -0.00030 -0.00030 2.61735 D25 -0.22847 0.00000 0.00000 -0.00032 -0.00032 -0.22879 D26 -1.94136 -0.00001 0.00000 -0.00016 -0.00016 -1.94152 D27 -3.13337 0.00000 0.00000 0.00000 0.00000 -3.13338 D28 0.00611 0.00000 0.00000 -0.00001 -0.00001 0.00610 D29 0.02150 0.00000 0.00000 0.00007 0.00007 0.02157 D30 -3.12221 0.00000 0.00000 0.00007 0.00007 -3.12214 D31 0.53172 0.00000 0.00000 0.00013 0.00013 0.53186 D32 -2.77182 0.00000 0.00000 0.00006 0.00006 -2.77176 D33 -2.91668 0.00000 0.00000 0.00015 0.00015 -2.91653 D34 0.06297 0.00000 0.00000 0.00007 0.00007 0.06304 D35 -1.16885 -0.00001 0.00000 0.00006 0.00006 -1.16879 D36 1.81080 -0.00001 0.00000 -0.00002 -0.00002 1.81078 D37 -0.97693 -0.00003 0.00000 -0.00074 -0.00074 -0.97766 D38 1.12098 -0.00003 0.00000 -0.00078 -0.00078 1.12020 D39 -3.03297 -0.00002 0.00000 -0.00074 -0.00074 -3.03371 D40 1.84512 -0.00004 0.00000 -0.00038 -0.00038 1.84474 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002259 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-3.676599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140544 1.304429 -1.579212 2 6 0 -0.256313 -0.072954 -1.461537 3 6 0 0.747889 -0.827280 -0.679733 4 6 0 1.413211 -0.059826 0.406291 5 6 0 0.957464 1.348327 0.556683 6 6 0 0.492030 2.042323 -0.557680 7 1 0 0.549730 -2.664429 -1.748391 8 1 0 -0.637839 1.834165 -2.392293 9 1 0 -0.824090 -0.644485 -2.196416 10 6 0 1.035272 -2.106961 -0.961018 11 6 0 2.368126 -0.558775 1.202999 12 1 0 1.262426 1.877889 1.461338 13 1 0 0.476557 3.126539 -0.573330 14 1 0 2.839990 0.005850 1.994382 15 1 0 1.766552 -2.689216 -0.420880 16 1 0 2.744418 -1.569431 1.120821 17 16 0 -1.629609 -0.051764 0.415816 18 8 0 -0.773317 0.843043 1.210454 19 8 0 -1.956739 -1.428295 0.596115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387241 0.000000 3 C 2.478419 1.479408 0.000000 4 C 2.866631 2.505248 1.486973 0.000000 5 C 2.401999 2.750729 2.511158 1.487689 0.000000 6 C 1.410023 2.418962 2.883572 2.489347 1.392862 7 H 4.031989 2.729053 2.134575 3.488869 4.645624 8 H 1.090423 2.156148 3.454909 3.952984 3.387844 9 H 2.155561 1.090442 2.191999 3.481584 3.837289 10 C 3.660914 2.460873 1.341378 2.490609 3.774717 11 C 4.183976 3.771399 2.498388 1.339983 2.458603 12 H 3.397370 3.828257 3.488104 2.211470 1.091713 13 H 2.170874 3.400407 3.964546 3.462643 2.161073 14 H 4.831197 4.640763 3.495981 2.135894 2.722706 15 H 4.574708 3.466955 2.138103 2.778984 4.232258 16 H 4.885924 4.232304 2.789070 2.135783 3.467675 17 S 2.834910 2.326122 2.730228 3.042846 2.945003 18 O 2.897502 2.871563 2.945649 2.498551 1.917897 19 O 3.936801 2.993715 3.050249 3.642157 4.025390 6 7 8 9 10 6 C 0.000000 7 H 4.855372 0.000000 8 H 2.164657 4.697050 0.000000 9 H 3.411241 2.483603 2.493344 0.000000 10 C 4.204088 1.080036 4.514458 2.668759 0.000000 11 C 3.658612 4.055988 5.261949 4.664076 2.975962 12 H 2.167252 5.607401 4.296905 4.908674 4.668880 13 H 1.084439 5.909435 2.494140 4.306589 5.277498 14 H 4.021587 5.136538 5.889053 5.604570 4.056522 15 H 4.902100 1.800987 5.488947 3.747650 1.079602 16 H 4.575520 3.774659 5.946940 4.959217 2.746666 17 S 3.135961 4.032285 3.525027 2.797129 3.636082 18 O 2.483078 4.775727 3.739045 3.717805 4.085193 19 O 4.401467 3.647893 4.616679 3.113757 3.440549 11 12 13 14 15 11 C 0.000000 12 H 2.688242 0.000000 13 H 4.507207 2.513283 0.000000 14 H 1.080622 2.505469 4.681630 0.000000 15 H 2.745478 4.965414 5.959054 3.774803 0.000000 16 H 1.081561 3.767793 5.483199 1.803816 2.141724 17 S 4.105922 3.630502 3.939029 4.740517 4.380653 18 O 3.440031 2.297411 3.155697 3.790966 4.646400 19 O 4.452958 4.694943 5.294813 5.198128 4.060431 16 17 18 19 16 H 0.000000 17 S 4.683209 0.000000 18 O 4.266441 1.471518 0.000000 19 O 4.732453 1.426310 2.633795 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217237 1.282413 1.585795 2 6 0 0.270273 -0.097780 1.456597 3 6 0 -0.775966 -0.800694 0.682036 4 6 0 -1.419845 0.004008 -0.389861 5 6 0 -0.903898 1.391722 -0.535691 6 6 0 -0.394450 2.055625 0.577754 7 1 0 -0.646469 -2.653168 1.734643 8 1 0 0.747517 1.783180 2.396386 9 1 0 0.821096 -0.699671 2.180051 10 6 0 -1.116413 -2.068556 0.957560 11 6 0 -2.405691 -0.445855 -1.178078 12 1 0 -1.196136 1.941377 -1.432527 13 1 0 -0.330654 3.137933 0.601136 14 1 0 -2.861705 0.145333 -1.959291 15 1 0 -1.879409 -2.613568 0.422453 16 1 0 -2.825453 -1.439459 -1.098551 17 16 0 1.619984 -0.122697 -0.437736 18 8 0 0.794574 0.815398 -1.214936 19 8 0 1.883425 -1.510911 -0.632213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955461 1.1016247 0.9364192 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 349.5553227928 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000237 -0.000092 0.000170 Ang= -0.04 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) = 0.953540574784E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0003 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 0.000002561 0.000004834 -0.000000283 2 6 -0.000000379 0.000003332 -0.000003264 3 6 -0.000001396 0.000001528 0.000001009 4 6 -0.000001209 -0.000000338 0.000000726 5 6 0.000007248 -0.000000724 -0.000003139 6 6 -0.000003794 -0.000001011 0.000000300 7 1 -0.000000218 -0.000000051 0.000000072 8 1 0.000000081 0.000000367 -0.000000187 9 1 0.000000449 -0.000000624 -0.000000569 10 6 -0.000000403 -0.000000118 0.000000290 11 6 -0.000000705 -0.000000158 0.000000904 12 1 0.000000269 0.000000750 -0.000000490 13 1 -0.000000133 -0.000000026 -0.000000175 14 1 -0.000000017 -0.000000038 0.000000037 15 1 0.000000034 -0.000000020 -0.000000027 16 1 -0.000000022 -0.000000024 0.000000036 17 16 0.000010641 -0.000007742 -0.000005849 18 8 -0.000005241 0.000002989 0.000003907 19 8 -0.000007765 -0.000002925 0.000006702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010641 RMS 0.000003004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018587 RMS 0.000003988 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06737 -0.00237 0.00863 0.01082 0.01287 Eigenvalues --- 0.01666 0.01822 0.01928 0.01958 0.02102 Eigenvalues --- 0.02442 0.02898 0.04213 0.04411 0.04628 Eigenvalues --- 0.04973 0.06691 0.07763 0.08205 0.08537 Eigenvalues --- 0.08595 0.10188 0.10431 0.10680 0.10802 Eigenvalues --- 0.10911 0.13802 0.14663 0.14852 0.15784 Eigenvalues --- 0.17934 0.20192 0.26002 0.26340 0.26846 Eigenvalues --- 0.26901 0.27181 0.27933 0.28012 0.28042 Eigenvalues --- 0.28651 0.36846 0.37376 0.39154 0.45570 Eigenvalues --- 0.50298 0.56769 0.60734 0.71515 0.75627 Eigenvalues --- 0.77147 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 D31 1 -0.76768 0.19587 0.19322 -0.18831 0.17627 D3 D21 D10 R2 D32 1 -0.16520 -0.15669 0.15256 -0.15188 0.14427 RFO step: Lambda0=5.446612397D-10 Lambda=-2.36762678D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15110629 RMS(Int)= 0.00879453 Iteration 2 RMS(Cart)= 0.01603565 RMS(Int)= 0.00114179 Iteration 3 RMS(Cart)= 0.00013915 RMS(Int)= 0.00113926 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00113926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00000 0.00000 0.00004 0.00074 2.62225 R2 2.66456 -0.00001 0.00000 -0.00458 -0.00335 2.66121 R3 2.06060 0.00000 0.00000 0.00024 0.00024 2.06085 R4 2.79568 0.00000 0.00000 0.00188 0.00141 2.79709 R5 2.06064 0.00000 0.00000 0.00053 0.00053 2.06117 R6 2.80997 0.00000 0.00000 0.00221 0.00097 2.81094 R7 2.53484 0.00000 0.00000 0.00092 0.00092 2.53576 R8 2.81133 0.00000 0.00000 0.00064 0.00006 2.81139 R9 2.53220 0.00000 0.00000 -0.00186 -0.00186 2.53034 R10 2.63213 0.00000 0.00000 0.00190 0.00239 2.63452 R11 2.06304 0.00000 0.00000 0.00007 0.00007 2.06311 R12 3.62430 0.00001 0.00000 -0.02231 -0.02231 3.60199 R13 2.04929 0.00000 0.00000 -0.00004 -0.00004 2.04925 R14 2.04097 0.00000 0.00000 0.00058 0.00058 2.04155 R15 2.04015 0.00000 0.00000 0.00025 0.00025 2.04040 R16 2.04208 0.00000 0.00000 -0.00031 -0.00031 2.04177 R17 2.04385 0.00000 0.00000 -0.00072 -0.00072 2.04314 R18 2.78077 0.00000 0.00000 0.00220 0.00220 2.78296 R19 2.69534 0.00001 0.00000 -0.00113 -0.00113 2.69421 A1 2.08931 0.00000 0.00000 0.00098 -0.00009 2.08922 A2 2.10313 0.00000 0.00000 -0.00163 -0.00112 2.10201 A3 2.08355 0.00000 0.00000 0.00092 0.00150 2.08505 A4 2.08799 0.00000 0.00000 0.01608 0.01322 2.10121 A5 2.10214 0.00000 0.00000 -0.00442 -0.00316 2.09897 A6 2.02899 0.00000 0.00000 -0.00512 -0.00373 2.02526 A7 2.01143 0.00000 0.00000 0.00541 0.00015 2.01158 A8 2.11887 0.00000 0.00000 0.00073 0.00325 2.12211 A9 2.15277 0.00000 0.00000 -0.00582 -0.00330 2.14947 A10 2.01008 0.00000 0.00000 -0.00698 -0.01239 1.99768 A11 2.16630 0.00000 0.00000 0.00456 0.00689 2.17319 A12 2.10674 0.00000 0.00000 0.00197 0.00432 2.11106 A13 2.08645 0.00000 0.00000 -0.01818 -0.02061 2.06584 A14 2.04579 0.00000 0.00000 0.01605 0.01709 2.06288 A15 1.63238 -0.00001 0.00000 0.00179 0.00223 1.63461 A16 2.11137 -0.00001 0.00000 -0.00331 -0.00207 2.10930 A17 1.67341 0.00001 0.00000 0.04365 0.04381 1.71722 A18 1.66837 0.00000 0.00000 -0.02811 -0.02819 1.64018 A19 2.05871 0.00000 0.00000 0.00205 0.00077 2.05948 A20 2.10175 0.00000 0.00000 -0.00048 0.00016 2.10191 A21 2.11118 0.00000 0.00000 -0.00003 0.00059 2.11177 A22 2.15193 0.00000 0.00000 0.00055 0.00055 2.15249 A23 2.15883 0.00000 0.00000 -0.00008 -0.00008 2.15874 A24 1.97238 0.00000 0.00000 -0.00051 -0.00051 1.97187 A25 2.15561 0.00000 0.00000 -0.00036 -0.00036 2.15525 A26 2.15400 0.00000 0.00000 0.00069 0.00069 2.15469 A27 1.97357 0.00000 0.00000 -0.00032 -0.00032 1.97325 A28 2.28110 0.00000 0.00000 0.00684 0.00684 2.28794 A29 2.09585 0.00001 0.00000 0.00907 0.00907 2.10492 D1 -0.49153 0.00000 0.00000 0.02778 0.02843 -0.46310 D2 3.04091 0.00000 0.00000 0.00978 0.01016 3.05107 D3 2.77948 0.00000 0.00000 0.02527 0.02566 2.80514 D4 0.02874 0.00000 0.00000 0.00727 0.00739 0.03613 D5 -0.02235 0.00000 0.00000 0.03560 0.03568 0.01333 D6 -3.00283 0.00000 0.00000 0.02491 0.02477 -2.97807 D7 2.99129 0.00000 0.00000 0.03789 0.03823 3.02952 D8 0.01080 0.00000 0.00000 0.02720 0.02731 0.03812 D9 0.47618 0.00000 0.00000 -0.15352 -0.15369 0.32249 D10 -2.64969 0.00000 0.00000 -0.17505 -0.17535 -2.82504 D11 -3.04036 0.00000 0.00000 -0.13636 -0.13624 3.10658 D12 0.11696 0.00000 0.00000 -0.15789 -0.15791 -0.04094 D13 0.01304 0.00000 0.00000 0.20417 0.20387 0.21691 D14 -3.11587 0.00000 0.00000 0.24489 0.24481 -2.87107 D15 3.13856 0.00000 0.00000 0.22624 0.22598 -2.91865 D16 0.00965 0.00000 0.00000 0.26696 0.26691 0.27656 D17 -0.01986 0.00000 0.00000 0.01965 0.01966 -0.00020 D18 3.13208 0.00000 0.00000 0.02399 0.02400 -3.12711 D19 3.13876 0.00000 0.00000 -0.00377 -0.00378 3.13498 D20 0.00752 0.00000 0.00000 0.00057 0.00056 0.00807 D21 -0.51203 0.00000 0.00000 -0.14882 -0.14829 -0.66033 D22 2.92502 0.00000 0.00000 -0.12862 -0.12841 2.79661 D23 1.21228 0.00001 0.00000 -0.09990 -0.09979 1.11249 D24 2.61735 0.00000 0.00000 -0.18800 -0.18760 2.42975 D25 -0.22879 0.00000 0.00000 -0.16780 -0.16771 -0.39650 D26 -1.94152 0.00001 0.00000 -0.13908 -0.13910 -2.08062 D27 -3.13338 0.00000 0.00000 -0.00536 -0.00568 -3.13906 D28 0.00610 0.00000 0.00000 -0.00424 -0.00456 0.00154 D29 0.02157 0.00000 0.00000 0.03756 0.03788 0.05945 D30 -3.12214 0.00000 0.00000 0.03868 0.03900 -3.08314 D31 0.53186 0.00000 0.00000 0.02416 0.02346 0.55532 D32 -2.77176 0.00000 0.00000 0.03487 0.03440 -2.73736 D33 -2.91653 0.00000 0.00000 0.00638 0.00621 -2.91032 D34 0.06304 0.00000 0.00000 0.01709 0.01715 0.08019 D35 -1.16879 0.00000 0.00000 -0.00023 -0.00018 -1.16897 D36 1.81078 0.00000 0.00000 0.01048 0.01077 1.82155 D37 -0.97766 0.00001 0.00000 -0.11483 -0.11382 -1.09148 D38 1.12020 0.00001 0.00000 -0.12725 -0.12809 0.99211 D39 -3.03371 0.00001 0.00000 -0.12792 -0.12809 3.12138 D40 1.84474 0.00002 0.00000 0.21722 0.21722 2.06196 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.444535 0.001800 NO RMS Displacement 0.161074 0.001200 NO Predicted change in Energy=-6.662541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077687 1.330013 -1.573161 2 6 0 -0.184081 -0.051675 -1.501417 3 6 0 0.739606 -0.830419 -0.646303 4 6 0 1.445159 -0.047314 0.403250 5 6 0 0.903104 1.321149 0.619580 6 6 0 0.469577 2.044905 -0.490293 7 1 0 0.394814 -2.723043 -1.573575 8 1 0 -0.520115 1.875595 -2.407368 9 1 0 -0.682593 -0.606652 -2.297131 10 6 0 0.910201 -2.150516 -0.816129 11 6 0 2.520902 -0.476205 1.075366 12 1 0 1.132443 1.823907 1.561151 13 1 0 0.421156 3.127981 -0.466560 14 1 0 3.019376 0.106159 1.836790 15 1 0 1.564521 -2.753408 -0.204402 16 1 0 2.979655 -1.441594 0.912500 17 16 0 -1.658452 -0.096374 0.321018 18 8 0 -0.792076 0.687279 1.217716 19 8 0 -2.150296 -1.430640 0.423376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387634 0.000000 3 C 2.488875 1.480156 0.000000 4 C 2.849963 2.506431 1.487487 0.000000 5 C 2.402112 2.750499 2.501687 1.487721 0.000000 6 C 1.408251 2.417703 2.892186 2.475391 1.394126 7 H 4.080505 2.734326 2.135589 3.488636 4.628583 8 H 1.090552 2.155930 3.465654 3.931851 3.390484 9 H 2.154232 1.090722 2.190423 3.483137 3.839017 10 C 3.696364 2.464185 1.341864 2.489282 3.756830 11 C 4.126716 3.759916 2.502524 1.338997 2.460791 12 H 3.395918 3.824966 3.474568 2.222610 1.091750 13 H 2.169354 3.398154 3.975254 3.447847 2.162549 14 H 4.766276 4.629327 3.498611 2.134655 2.726978 15 H 4.609194 3.469757 2.138608 2.776046 4.209327 16 H 4.817433 4.215222 2.796645 2.134954 3.468518 17 S 2.849791 2.344576 2.687976 3.105088 2.942801 18 O 2.951686 2.882602 2.850268 2.491627 1.906093 19 O 3.987866 3.077723 3.139429 3.852440 4.115105 6 7 8 9 10 6 C 0.000000 7 H 4.890033 0.000000 8 H 2.164102 4.762329 0.000000 9 H 3.409239 2.482630 2.490000 0.000000 10 C 4.231061 1.080340 4.559322 2.667185 0.000000 11 C 3.607661 4.072520 5.187310 4.653293 2.995902 12 H 2.167176 5.571836 4.299159 4.907984 4.636474 13 H 1.084418 5.954885 2.494233 4.303107 5.312617 14 H 3.959233 5.150077 5.802739 5.594817 4.071754 15 H 4.929953 1.801047 5.534115 3.746678 1.079733 16 H 4.519291 3.808423 5.854371 4.940741 2.788077 17 S 3.125989 3.834681 3.553669 2.840315 3.480026 18 O 2.520359 4.564024 3.824565 3.747052 3.884245 19 O 4.447240 3.483633 4.647773 3.199105 3.379532 11 12 13 14 15 11 C 0.000000 12 H 2.730260 0.000000 13 H 4.447092 2.513593 0.000000 14 H 1.080458 2.566545 4.602996 0.000000 15 H 2.781748 4.925006 5.997228 3.802655 0.000000 16 H 1.081182 3.807418 5.415601 1.803171 2.229559 17 S 4.263839 3.607562 3.916825 4.921449 4.209923 18 O 3.514226 2.261337 3.204020 3.904884 4.406166 19 O 4.812082 4.760566 5.308991 5.575392 3.992954 16 17 18 19 16 H 0.000000 17 S 4.865338 0.000000 18 O 4.341799 1.472681 0.000000 19 O 5.153229 1.425712 2.638432 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035936 1.339678 1.555659 2 6 0 0.250866 -0.015155 1.467916 3 6 0 -0.604576 -0.910668 0.657278 4 6 0 -1.464171 -0.229120 -0.347314 5 6 0 -1.123034 1.199848 -0.581818 6 6 0 -0.731543 1.974916 0.508865 7 1 0 0.040340 -2.740111 1.550567 8 1 0 0.373460 1.939479 2.369255 9 1 0 0.861350 -0.498381 2.231773 10 6 0 -0.587141 -2.241775 0.825954 11 6 0 -2.507182 -0.798449 -0.964488 12 1 0 -1.468001 1.667550 -1.506031 13 1 0 -0.830220 3.054683 0.490778 14 1 0 -3.119461 -0.288092 -1.693898 15 1 0 -1.186563 -2.926916 0.245354 16 1 0 -2.822845 -1.816785 -0.784755 17 16 0 1.617856 0.139306 -0.430641 18 8 0 0.607263 0.799734 -1.274042 19 8 0 2.278055 -1.116729 -0.569096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3509042 1.0713240 0.9044620 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9541677293 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995912 0.007131 -0.009835 -0.089511 Ang= 10.37 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) = 0.105806056094E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 1.0003 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 -0.000909331 -0.003306064 -0.001056474 2 6 0.001335514 0.000160767 -0.000053983 3 6 0.000075582 -0.000438437 -0.000945487 4 6 0.000279053 -0.000102505 -0.000799910 5 6 0.000503711 0.001218968 -0.000161114 6 6 0.000093381 0.000778492 0.002746564 7 1 0.000094255 0.000006413 -0.000020676 8 1 -0.000090860 -0.000086791 0.000102232 9 1 -0.000634327 0.000230824 0.000787372 10 6 0.000505179 0.000357640 -0.000039122 11 6 -0.000823159 -0.000560109 0.000370277 12 1 0.001185038 -0.000762515 -0.000039121 13 1 -0.000136115 -0.000092731 0.000172740 14 1 0.000049461 0.000076113 -0.000065735 15 1 0.000079722 0.000125394 -0.000091977 16 1 -0.000121407 -0.000034565 0.000000543 17 16 -0.001236064 -0.000500960 0.003269069 18 8 -0.002434169 0.001330405 -0.002574932 19 8 0.002184536 0.001599660 -0.001600268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306064 RMS 0.001090952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004073599 RMS 0.001017216 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06731 0.00203 0.00983 0.01091 0.01298 Eigenvalues --- 0.01666 0.01825 0.01930 0.01961 0.02101 Eigenvalues --- 0.02442 0.02899 0.04213 0.04411 0.04627 Eigenvalues --- 0.04993 0.06693 0.07760 0.08227 0.08537 Eigenvalues --- 0.08595 0.10190 0.10440 0.10680 0.10803 Eigenvalues --- 0.10916 0.13782 0.14656 0.14826 0.15747 Eigenvalues --- 0.17914 0.20345 0.25993 0.26348 0.26846 Eigenvalues --- 0.26900 0.27170 0.27933 0.28014 0.28042 Eigenvalues --- 0.28666 0.36851 0.37368 0.39114 0.45566 Eigenvalues --- 0.50295 0.56737 0.60806 0.71573 0.75620 Eigenvalues --- 0.77160 Eigenvectors required to have negative eigenvalues: R12 D9 R18 D1 D31 1 -0.76688 0.19622 0.19562 -0.19097 0.17386 D3 D10 D21 R2 R10 1 -0.16747 0.15595 -0.15337 -0.15186 0.14141 RFO step: Lambda0=1.723177783D-05 Lambda=-1.59732672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09319602 RMS(Int)= 0.00239534 Iteration 2 RMS(Cart)= 0.00354620 RMS(Int)= 0.00038454 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00038452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62225 -0.00104 0.00000 -0.00118 -0.00092 2.62133 R2 2.66121 0.00274 0.00000 0.00278 0.00320 2.66441 R3 2.06085 -0.00008 0.00000 -0.00011 -0.00011 2.06073 R4 2.79709 -0.00126 0.00000 -0.00199 -0.00212 2.79497 R5 2.06117 -0.00040 0.00000 -0.00067 -0.00067 2.06049 R6 2.81094 -0.00045 0.00000 -0.00044 -0.00086 2.81009 R7 2.53576 -0.00038 0.00000 -0.00072 -0.00072 2.53504 R8 2.81139 0.00116 0.00000 0.00154 0.00132 2.81271 R9 2.53034 -0.00040 0.00000 0.00102 0.00102 2.53135 R10 2.63452 -0.00170 0.00000 -0.00139 -0.00125 2.63327 R11 2.06311 -0.00014 0.00000 -0.00034 -0.00034 2.06276 R12 3.60199 0.00023 0.00000 0.00779 0.00779 3.60979 R13 2.04925 -0.00008 0.00000 -0.00044 -0.00044 2.04881 R14 2.04155 -0.00003 0.00000 -0.00037 -0.00037 2.04118 R15 2.04040 -0.00007 0.00000 -0.00022 -0.00022 2.04018 R16 2.04177 0.00002 0.00000 0.00020 0.00020 2.04197 R17 2.04314 -0.00002 0.00000 0.00054 0.00054 2.04368 R18 2.78296 -0.00216 0.00000 -0.00176 -0.00176 2.78120 R19 2.69421 -0.00237 0.00000 -0.00038 -0.00038 2.69382 A1 2.08922 0.00100 0.00000 0.00286 0.00249 2.09171 A2 2.10201 -0.00048 0.00000 -0.00042 -0.00025 2.10176 A3 2.08505 -0.00047 0.00000 -0.00253 -0.00234 2.08272 A4 2.10121 -0.00004 0.00000 -0.00513 -0.00599 2.09522 A5 2.09897 -0.00009 0.00000 0.00103 0.00145 2.10043 A6 2.02526 0.00023 0.00000 0.00260 0.00302 2.02829 A7 2.01158 -0.00042 0.00000 0.00147 -0.00024 2.01134 A8 2.12211 0.00072 0.00000 -0.00153 -0.00069 2.12142 A9 2.14947 -0.00031 0.00000 0.00010 0.00094 2.15042 A10 1.99768 0.00121 0.00000 0.01291 0.01109 2.00878 A11 2.17319 -0.00105 0.00000 -0.00710 -0.00630 2.16689 A12 2.11106 -0.00016 0.00000 -0.00479 -0.00398 2.10707 A13 2.06584 -0.00032 0.00000 0.01251 0.01171 2.07755 A14 2.06288 -0.00097 0.00000 -0.01548 -0.01520 2.04768 A15 1.63461 0.00219 0.00000 0.01301 0.01328 1.64789 A16 2.10930 0.00135 0.00000 0.00476 0.00528 2.11457 A17 1.71722 -0.00304 0.00000 -0.04092 -0.04088 1.67634 A18 1.64018 0.00069 0.00000 0.02226 0.02235 1.66253 A19 2.05948 -0.00106 0.00000 -0.00136 -0.00185 2.05763 A20 2.10191 0.00075 0.00000 0.00026 0.00049 2.10240 A21 2.11177 0.00030 0.00000 0.00001 0.00025 2.11201 A22 2.15249 0.00009 0.00000 -0.00034 -0.00034 2.15215 A23 2.15874 -0.00012 0.00000 -0.00013 -0.00013 2.15861 A24 1.97187 0.00003 0.00000 0.00051 0.00051 1.97238 A25 2.15525 0.00002 0.00000 0.00057 0.00057 2.15582 A26 2.15469 -0.00010 0.00000 -0.00086 -0.00086 2.15383 A27 1.97325 0.00008 0.00000 0.00028 0.00028 1.97353 A28 2.28794 0.00140 0.00000 -0.00033 -0.00033 2.28761 A29 2.10492 -0.00246 0.00000 -0.00529 -0.00529 2.09963 D1 -0.46310 0.00028 0.00000 -0.01353 -0.01336 -0.47646 D2 3.05107 -0.00010 0.00000 -0.00939 -0.00934 3.04173 D3 2.80514 -0.00011 0.00000 -0.01248 -0.01234 2.79280 D4 0.03613 -0.00048 0.00000 -0.00834 -0.00831 0.02782 D5 0.01333 -0.00077 0.00000 -0.02202 -0.02195 -0.00861 D6 -2.97807 -0.00075 0.00000 -0.01389 -0.01386 -2.99193 D7 3.02952 -0.00039 0.00000 -0.02291 -0.02282 3.00670 D8 0.03812 -0.00037 0.00000 -0.01478 -0.01473 0.02339 D9 0.32249 0.00046 0.00000 0.08511 0.08494 0.40743 D10 -2.82504 0.00011 0.00000 0.09361 0.09346 -2.73157 D11 3.10658 0.00076 0.00000 0.08091 0.08086 -3.09575 D12 -0.04094 0.00041 0.00000 0.08940 0.08938 0.04844 D13 0.21691 -0.00104 0.00000 -0.11576 -0.11580 0.10110 D14 -2.87107 -0.00123 0.00000 -0.13753 -0.13752 -3.00859 D15 -2.91865 -0.00069 0.00000 -0.12439 -0.12448 -3.04313 D16 0.27656 -0.00088 0.00000 -0.14616 -0.14620 0.13036 D17 -0.00020 0.00026 0.00000 -0.00817 -0.00819 -0.00839 D18 -3.12711 0.00007 0.00000 -0.01180 -0.01182 -3.13893 D19 3.13498 -0.00012 0.00000 0.00100 0.00102 3.13600 D20 0.00807 -0.00031 0.00000 -0.00262 -0.00261 0.00547 D21 -0.66033 0.00065 0.00000 0.08560 0.08575 -0.57458 D22 2.79661 0.00019 0.00000 0.07868 0.07871 2.87532 D23 1.11249 -0.00167 0.00000 0.04809 0.04820 1.16069 D24 2.42975 0.00079 0.00000 0.10642 0.10656 2.53631 D25 -0.39650 0.00034 0.00000 0.09949 0.09951 -0.29699 D26 -2.08062 -0.00152 0.00000 0.06890 0.06901 -2.01161 D27 -3.13906 0.00003 0.00000 0.00186 0.00171 -3.13735 D28 0.00154 0.00004 0.00000 0.00145 0.00130 0.00284 D29 0.05945 -0.00021 0.00000 -0.02175 -0.02160 0.03785 D30 -3.08314 -0.00019 0.00000 -0.02216 -0.02201 -3.10515 D31 0.55532 -0.00029 0.00000 -0.01470 -0.01489 0.54042 D32 -2.73736 -0.00027 0.00000 -0.02287 -0.02300 -2.76036 D33 -2.91032 -0.00027 0.00000 -0.01131 -0.01133 -2.92165 D34 0.08019 -0.00025 0.00000 -0.01948 -0.01944 0.06075 D35 -1.16897 -0.00103 0.00000 -0.00942 -0.00934 -1.17830 D36 1.82155 -0.00101 0.00000 -0.01758 -0.01745 1.80410 D37 -1.09148 -0.00065 0.00000 0.09296 0.09353 -0.99796 D38 0.99211 -0.00100 0.00000 0.10202 0.10168 1.09378 D39 3.12138 0.00000 0.00000 0.10462 0.10441 -3.05740 D40 2.06196 -0.00407 0.00000 -0.18184 -0.18184 1.88012 Item Value Threshold Converged? Maximum Force 0.004074 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.270213 0.001800 NO RMS Displacement 0.093449 0.001200 NO Predicted change in Energy=-9.594207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116729 1.314934 -1.573613 2 6 0 -0.225772 -0.064704 -1.479339 3 6 0 0.743741 -0.830366 -0.666110 4 6 0 1.424772 -0.055451 0.404858 5 6 0 0.932394 1.337353 0.586673 6 6 0 0.479245 2.045004 -0.524917 7 1 0 0.483063 -2.696282 -1.670173 8 1 0 -0.592763 1.851631 -2.394907 9 1 0 -0.766943 -0.627792 -2.240236 10 6 0 0.980454 -2.130636 -0.895989 11 6 0 2.435361 -0.526512 1.147263 12 1 0 1.212768 1.851672 1.507752 13 1 0 0.446676 3.128697 -0.521933 14 1 0 2.920517 0.044518 1.925831 15 1 0 1.678067 -2.722629 -0.322881 16 1 0 2.848679 -1.518893 1.029284 17 16 0 -1.646052 -0.061440 0.370357 18 8 0 -0.794958 0.803444 1.203219 19 8 0 -2.007305 -1.433399 0.509273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387148 0.000000 3 C 2.483200 1.479033 0.000000 4 C 2.858064 2.504912 1.487033 0.000000 5 C 2.401665 2.752366 2.510788 1.488420 0.000000 6 C 1.409947 2.420504 2.890959 2.484032 1.393466 7 H 4.056961 2.732045 2.134887 3.488059 4.643863 8 H 1.090493 2.155292 3.459493 3.942854 3.388275 9 H 2.154380 1.090366 2.191136 3.482487 3.839395 10 C 3.678987 2.462389 1.341485 2.489180 3.771941 11 C 4.160199 3.767484 2.498444 1.339535 2.459098 12 H 3.398596 3.829439 3.484104 2.213241 1.091568 13 H 2.170988 3.400973 3.972809 3.457515 2.161907 14 H 4.804678 4.637483 3.495987 2.135557 2.723490 15 H 4.592117 3.467934 2.138090 2.776256 4.226909 16 H 4.857911 4.226122 2.789120 2.135201 3.467880 17 S 2.830592 2.332077 2.715994 3.071023 2.941393 18 O 2.903862 2.876417 2.920842 2.510434 1.910217 19 O 3.932687 3.000295 3.051792 3.699838 4.040407 6 7 8 9 10 6 C 0.000000 7 H 4.877645 0.000000 8 H 2.164130 4.729287 0.000000 9 H 3.411619 2.483171 2.490341 0.000000 10 C 4.221952 1.080145 4.536543 2.668134 0.000000 11 C 3.638032 4.056761 5.231832 4.662634 2.977389 12 H 2.169603 5.596031 4.300080 4.910643 4.657329 13 H 1.084186 5.937184 2.493865 4.305420 5.299568 14 H 3.995988 5.136575 5.854705 5.604059 4.056822 15 H 4.920195 1.801089 5.511244 3.747354 1.079616 16 H 4.553144 3.777493 5.910079 4.955456 2.751576 17 S 3.123381 3.954654 3.523626 2.812256 3.575436 18 O 2.480226 4.705083 3.753144 3.729157 4.020894 19 O 4.399065 3.542145 4.607235 3.122067 3.374553 11 12 13 14 15 11 C 0.000000 12 H 2.698230 0.000000 13 H 4.483485 2.517401 0.000000 14 H 1.080564 2.521309 4.650118 0.000000 15 H 2.749135 4.948933 5.982805 3.775909 0.000000 16 H 1.081467 3.777015 5.456738 1.803666 2.155844 17 S 4.180646 3.623053 3.918247 4.825378 4.314194 18 O 3.493834 2.285275 3.150334 3.860426 4.569247 19 O 4.578947 4.707178 5.281868 5.336132 3.992062 16 17 18 19 16 H 0.000000 17 S 4.770845 0.000000 18 O 4.324303 1.471749 0.000000 19 O 4.884497 1.425509 2.637199 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144576 1.289551 1.581351 2 6 0 0.277667 -0.085501 1.456059 3 6 0 -0.707421 -0.855987 0.666445 4 6 0 -1.445558 -0.075651 -0.361902 5 6 0 -0.988940 1.330309 -0.535599 6 6 0 -0.506807 2.026426 0.571070 7 1 0 -0.369823 -2.734450 1.623077 8 1 0 0.641608 1.820677 2.393779 9 1 0 0.859608 -0.651236 2.184199 10 6 0 -0.908601 -2.164994 0.880008 11 6 0 -2.474845 -0.553835 -1.073423 12 1 0 -1.315655 1.855745 -1.434874 13 1 0 -0.496272 3.110429 0.587919 14 1 0 -3.001680 0.021342 -1.821243 15 1 0 -1.616116 -2.760666 0.323082 16 1 0 -2.863077 -1.556683 -0.958782 17 16 0 1.623741 -0.017971 -0.447124 18 8 0 0.723255 0.844293 -1.229217 19 8 0 2.006885 -1.379233 -0.626687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3159301 1.0971023 0.9236449 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 349.5002773643 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998300 -0.010317 0.001337 0.057348 Ang= -6.68 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) = 0.964332625944E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0003 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 0.000277872 0.000053910 -0.000256649 2 6 0.000014584 0.000173488 0.000460665 3 6 -0.000092120 0.000187949 0.000046164 4 6 -0.000123542 0.000193422 -0.000256310 5 6 -0.000076912 -0.000197073 -0.000035704 6 6 0.000109611 -0.000078213 -0.000097069 7 1 -0.000020752 -0.000006010 0.000005749 8 1 -0.000054839 0.000006352 -0.000002556 9 1 -0.000168495 -0.000043273 0.000143523 10 6 0.000301101 -0.000006352 -0.000357426 11 6 -0.000189975 -0.000116481 0.000388875 12 1 0.000103021 0.000020205 -0.000052317 13 1 0.000007192 0.000024788 0.000004036 14 1 0.000010861 -0.000003719 -0.000004448 15 1 -0.000000972 -0.000024648 -0.000001681 16 1 0.000018303 0.000002583 0.000016048 17 16 -0.000244502 0.000031799 0.000264457 18 8 0.000067761 -0.000004539 -0.000290394 19 8 0.000061805 -0.000214190 0.000025036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460665 RMS 0.000155933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816915 RMS 0.000153412 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05968 0.00192 0.01042 0.01113 0.01286 Eigenvalues --- 0.01662 0.01824 0.01930 0.01964 0.02101 Eigenvalues --- 0.02447 0.02900 0.04199 0.04408 0.04616 Eigenvalues --- 0.04976 0.06707 0.07766 0.08225 0.08537 Eigenvalues --- 0.08595 0.10191 0.10438 0.10680 0.10803 Eigenvalues --- 0.10915 0.13801 0.14679 0.14848 0.15796 Eigenvalues --- 0.17948 0.20456 0.26001 0.26352 0.26846 Eigenvalues --- 0.26901 0.27182 0.27933 0.28020 0.28045 Eigenvalues --- 0.28681 0.36872 0.37396 0.39178 0.45587 Eigenvalues --- 0.50299 0.56777 0.60878 0.71608 0.75628 Eigenvalues --- 0.77171 Eigenvectors required to have negative eigenvalues: R12 D9 R18 D1 D31 1 -0.77178 0.19920 0.19284 -0.19069 0.17336 D3 D10 D21 R2 R10 1 -0.16491 0.15785 -0.14988 -0.14985 0.13998 RFO step: Lambda0=3.308090562D-08 Lambda=-2.37502538D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07265634 RMS(Int)= 0.00108885 Iteration 2 RMS(Cart)= 0.00191656 RMS(Int)= 0.00024128 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00024128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62133 -0.00011 0.00000 -0.00059 -0.00049 2.62084 R2 2.66441 -0.00023 0.00000 0.00073 0.00097 2.66538 R3 2.06073 0.00003 0.00000 -0.00016 -0.00016 2.06057 R4 2.79497 -0.00013 0.00000 0.00071 0.00059 2.79555 R5 2.06049 0.00001 0.00000 0.00033 0.00033 2.06082 R6 2.81009 -0.00009 0.00000 -0.00005 -0.00029 2.80980 R7 2.53504 0.00015 0.00000 0.00000 0.00000 2.53504 R8 2.81271 -0.00024 0.00000 -0.00228 -0.00236 2.81035 R9 2.53135 0.00014 0.00000 0.00112 0.00112 2.53248 R10 2.63327 0.00000 0.00000 -0.00255 -0.00242 2.63085 R11 2.06276 -0.00001 0.00000 0.00020 0.00020 2.06297 R12 3.60979 0.00016 0.00000 0.02530 0.02530 3.63509 R13 2.04881 0.00002 0.00000 0.00071 0.00071 2.04953 R14 2.04118 0.00001 0.00000 -0.00019 -0.00019 2.04099 R15 2.04018 0.00001 0.00000 -0.00003 -0.00003 2.04015 R16 2.04197 0.00000 0.00000 0.00007 0.00007 2.04204 R17 2.04368 0.00000 0.00000 0.00007 0.00007 2.04375 R18 2.78120 0.00005 0.00000 -0.00222 -0.00222 2.77898 R19 2.69382 0.00019 0.00000 0.00189 0.00189 2.69572 A1 2.09171 -0.00016 0.00000 -0.00374 -0.00399 2.08772 A2 2.10176 0.00007 0.00000 0.00210 0.00221 2.10397 A3 2.08272 0.00008 0.00000 0.00119 0.00133 2.08404 A4 2.09522 0.00011 0.00000 -0.00766 -0.00835 2.08687 A5 2.10043 -0.00006 0.00000 0.00155 0.00178 2.10221 A6 2.02829 -0.00007 0.00000 0.00032 0.00062 2.02890 A7 2.01134 -0.00003 0.00000 0.00094 -0.00021 2.01113 A8 2.12142 -0.00011 0.00000 -0.00385 -0.00333 2.11809 A9 2.15042 0.00014 0.00000 0.00287 0.00339 2.15381 A10 2.00878 -0.00011 0.00000 0.00159 0.00047 2.00925 A11 2.16689 0.00017 0.00000 -0.00007 0.00043 2.16732 A12 2.10707 -0.00006 0.00000 -0.00103 -0.00054 2.10653 A13 2.07755 0.00009 0.00000 0.00948 0.00900 2.08656 A14 2.04768 0.00001 0.00000 -0.00046 -0.00028 2.04739 A15 1.64789 -0.00023 0.00000 -0.02130 -0.02129 1.62660 A16 2.11457 -0.00013 0.00000 -0.00394 -0.00378 2.11079 A17 1.67634 0.00035 0.00000 0.00232 0.00243 1.67878 A18 1.66253 -0.00006 0.00000 0.00226 0.00222 1.66476 A19 2.05763 0.00002 0.00000 0.00134 0.00114 2.05877 A20 2.10240 -0.00001 0.00000 -0.00096 -0.00084 2.10155 A21 2.11201 -0.00001 0.00000 -0.00082 -0.00072 2.11129 A22 2.15215 -0.00002 0.00000 -0.00034 -0.00034 2.15181 A23 2.15861 0.00003 0.00000 0.00041 0.00041 2.15902 A24 1.97238 -0.00001 0.00000 -0.00007 -0.00007 1.97231 A25 2.15582 0.00000 0.00000 -0.00035 -0.00035 2.15548 A26 2.15383 0.00003 0.00000 0.00047 0.00047 2.15430 A27 1.97353 -0.00002 0.00000 -0.00012 -0.00012 1.97341 A28 2.28761 -0.00018 0.00000 -0.00821 -0.00821 2.27940 A29 2.09963 0.00082 0.00000 -0.00020 -0.00020 2.09944 D1 -0.47646 -0.00017 0.00000 -0.02056 -0.02034 -0.49680 D2 3.04173 -0.00009 0.00000 -0.00293 -0.00278 3.03896 D3 2.79280 -0.00006 0.00000 -0.01650 -0.01638 2.77642 D4 0.02782 0.00002 0.00000 0.00113 0.00118 0.02899 D5 -0.00861 0.00001 0.00000 -0.01422 -0.01420 -0.02282 D6 -2.99193 0.00008 0.00000 -0.01110 -0.01118 -3.00311 D7 3.00670 -0.00010 0.00000 -0.01816 -0.01804 2.98866 D8 0.02339 -0.00003 0.00000 -0.01504 -0.01502 0.00837 D9 0.40743 0.00025 0.00000 0.07760 0.07759 0.48502 D10 -2.73157 0.00028 0.00000 0.09326 0.09321 -2.63836 D11 -3.09575 0.00017 0.00000 0.06102 0.06110 -3.03465 D12 0.04844 0.00020 0.00000 0.07668 0.07671 0.12515 D13 0.10110 -0.00013 0.00000 -0.09428 -0.09427 0.00683 D14 -3.00859 -0.00016 0.00000 -0.11203 -0.11203 -3.12062 D15 -3.04313 -0.00016 0.00000 -0.11025 -0.11026 3.12980 D16 0.13036 -0.00020 0.00000 -0.12799 -0.12802 0.00234 D17 -0.00839 -0.00003 0.00000 -0.01337 -0.01337 -0.02175 D18 -3.13893 -0.00001 0.00000 -0.01329 -0.01329 3.13097 D19 3.13600 0.00000 0.00000 0.00357 0.00356 3.13957 D20 0.00547 0.00002 0.00000 0.00365 0.00364 0.00911 D21 -0.57458 0.00000 0.00000 0.06324 0.06330 -0.51128 D22 2.87532 0.00009 0.00000 0.04642 0.04639 2.92170 D23 1.16069 0.00028 0.00000 0.05528 0.05521 1.21590 D24 2.53631 0.00003 0.00000 0.08034 0.08041 2.61671 D25 -0.29699 0.00013 0.00000 0.06352 0.06350 -0.23349 D26 -2.01161 0.00032 0.00000 0.07238 0.07232 -1.93929 D27 -3.13735 0.00001 0.00000 0.00409 0.00408 -3.13327 D28 0.00284 0.00002 0.00000 0.00324 0.00323 0.00607 D29 0.03785 -0.00003 0.00000 -0.01465 -0.01464 0.02321 D30 -3.10515 -0.00002 0.00000 -0.01550 -0.01549 -3.12064 D31 0.54042 0.00010 0.00000 -0.00537 -0.00554 0.53488 D32 -2.76036 0.00003 0.00000 -0.00852 -0.00859 -2.76895 D33 -2.92165 0.00002 0.00000 0.01286 0.01274 -2.90891 D34 0.06075 -0.00005 0.00000 0.00972 0.00970 0.07045 D35 -1.17830 0.00015 0.00000 0.01618 0.01610 -1.16220 D36 1.80410 0.00008 0.00000 0.01304 0.01306 1.81716 D37 -0.99796 0.00015 0.00000 0.01347 0.01369 -0.98426 D38 1.09378 0.00025 0.00000 0.01992 0.01972 1.11350 D39 -3.05740 0.00017 0.00000 0.01672 0.01670 -3.04070 D40 1.88012 -0.00019 0.00000 -0.02997 -0.02997 1.85015 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.201862 0.001800 NO RMS Displacement 0.072715 0.001200 NO Predicted change in Energy=-1.313192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138810 1.303795 -1.581012 2 6 0 -0.259009 -0.072391 -1.458049 3 6 0 0.747580 -0.826401 -0.679137 4 6 0 1.412639 -0.059596 0.407380 5 6 0 0.959477 1.349188 0.554529 6 6 0 0.497211 2.041853 -0.561138 7 1 0 0.552743 -2.660016 -1.754516 8 1 0 -0.636088 1.833087 -2.394373 9 1 0 -0.830558 -0.644757 -2.189490 10 6 0 1.038314 -2.104202 -0.965979 11 6 0 2.366058 -0.558507 1.206144 12 1 0 1.259955 1.879954 1.459932 13 1 0 0.486189 3.126201 -0.579742 14 1 0 2.836989 0.006651 1.997676 15 1 0 1.771972 -2.686658 -0.429300 16 1 0 2.741858 -1.569439 1.125854 17 16 0 -1.634119 -0.054928 0.420304 18 8 0 -0.773650 0.836188 1.212826 19 8 0 -1.963536 -1.430872 0.602502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386887 0.000000 3 C 2.477257 1.479344 0.000000 4 C 2.866972 2.504874 1.486880 0.000000 5 C 2.401839 2.748830 2.509984 1.487172 0.000000 6 C 1.410459 2.417922 2.881577 2.488397 1.392188 7 H 4.027424 2.728119 2.134607 3.489326 4.644441 8 H 1.090409 2.156325 3.453904 3.953398 3.387626 9 H 2.155370 1.090540 2.191959 3.481103 3.835321 10 C 3.657640 2.460373 1.341484 2.491315 3.774131 11 C 4.184587 3.771632 2.499104 1.340128 2.458124 12 H 3.396445 3.825378 3.487477 2.212020 1.091675 13 H 2.171250 3.399667 3.962482 3.461505 2.160635 14 H 4.831663 4.640419 3.496417 2.135932 2.722155 15 H 4.571788 3.466641 2.138306 2.780398 4.232744 16 H 4.886803 4.233546 2.790563 2.136037 3.467229 17 S 2.843825 2.327970 2.734307 3.046789 2.952338 18 O 2.902965 2.867742 2.942425 2.496204 1.923605 19 O 3.946614 2.999459 3.059108 3.649251 4.034234 6 7 8 9 10 6 C 0.000000 7 H 4.851268 0.000000 8 H 2.165341 4.691557 0.000000 9 H 3.410626 2.482739 2.493894 0.000000 10 C 4.200769 1.080045 4.510673 2.668265 0.000000 11 C 3.657560 4.058320 5.262730 4.664346 2.978288 12 H 2.166267 5.607508 4.295677 4.905374 4.669868 13 H 1.084564 5.904644 2.494902 4.306418 5.273626 14 H 4.020465 5.138856 5.889671 5.604248 4.058841 15 H 4.899103 1.800952 5.485286 3.747105 1.079599 16 H 4.574474 3.778639 5.948084 4.960716 2.750237 17 S 3.146790 4.037164 3.533140 2.793678 3.641868 18 O 2.493123 4.773665 3.744946 3.711091 4.083662 19 O 4.412386 3.660327 4.625669 3.113975 3.453203 11 12 13 14 15 11 C 0.000000 12 H 2.689603 0.000000 13 H 4.505593 2.512392 0.000000 14 H 1.080603 2.507083 4.679843 0.000000 15 H 2.748935 4.968431 5.955267 3.778676 0.000000 16 H 1.081506 3.769079 5.481435 1.803658 2.146477 17 S 4.107621 3.633216 3.951630 4.741593 4.387401 18 O 3.435547 2.299143 3.169330 3.786930 4.646205 19 O 4.457666 4.699750 5.307143 5.201733 4.073775 16 17 18 19 16 H 0.000000 17 S 4.684092 0.000000 18 O 4.260681 1.470573 0.000000 19 O 4.736437 1.426511 2.632088 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189642 1.293030 1.583825 2 6 0 0.266421 -0.085821 1.456021 3 6 0 -0.768864 -0.806066 0.682789 4 6 0 -1.418270 -0.015797 -0.396357 5 6 0 -0.923042 1.378808 -0.543006 6 6 0 -0.431118 2.053465 0.571012 7 1 0 -0.622409 -2.648117 1.751408 8 1 0 0.709209 1.804246 2.394812 9 1 0 0.825640 -0.677769 2.181382 10 6 0 -1.096640 -2.075184 0.968241 11 6 0 -2.392701 -0.482643 -1.189127 12 1 0 -1.213940 1.921364 -1.444540 13 1 0 -0.386537 3.136897 0.592614 14 1 0 -2.852035 0.099188 -1.975377 15 1 0 -1.851989 -2.633112 0.435607 16 1 0 -2.798857 -1.481763 -1.108803 17 16 0 1.626996 -0.104931 -0.432871 18 8 0 0.788360 0.814702 -1.216166 19 8 0 1.912442 -1.489800 -0.621528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952930 1.0978712 0.9350725 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 349.4366402564 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 0.005854 0.010269 0.025606 Ang= 3.23 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) = 0.954783415528E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0003 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 -0.000373093 -0.000339318 0.000235450 2 6 0.000111389 -0.000154505 -0.000806853 3 6 -0.000017763 -0.000292309 0.000060798 4 6 0.000217526 -0.000172509 0.000099275 5 6 0.000422489 0.000321860 -0.000169622 6 6 -0.000200722 0.000112032 0.000469310 7 1 0.000019771 0.000007404 -0.000000012 8 1 0.000030151 -0.000001954 0.000037472 9 1 0.000034437 0.000013921 -0.000029397 10 6 -0.000078454 0.000118025 0.000194362 11 6 -0.000134819 -0.000044155 -0.000124340 12 1 0.000137404 -0.000079756 0.000005238 13 1 -0.000088744 -0.000041373 0.000015814 14 1 0.000002213 0.000014148 -0.000011140 15 1 0.000017251 0.000042951 -0.000011406 16 1 -0.000040732 -0.000008679 -0.000008163 17 16 0.000454841 -0.000108729 0.000140925 18 8 -0.000570855 0.000297991 0.000084291 19 8 0.000057707 0.000314956 -0.000182002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806853 RMS 0.000217295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256474 RMS 0.000225063 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06688 0.00221 0.01008 0.01152 0.01286 Eigenvalues --- 0.01672 0.01838 0.01941 0.01965 0.02152 Eigenvalues --- 0.02443 0.02902 0.04193 0.04415 0.04619 Eigenvalues --- 0.05009 0.06718 0.07789 0.08240 0.08537 Eigenvalues --- 0.08595 0.10189 0.10431 0.10680 0.10803 Eigenvalues --- 0.10910 0.13812 0.14684 0.14852 0.15824 Eigenvalues --- 0.17966 0.20621 0.26002 0.26359 0.26846 Eigenvalues --- 0.26901 0.27184 0.27933 0.28023 0.28049 Eigenvalues --- 0.28689 0.36874 0.37428 0.39197 0.45585 Eigenvalues --- 0.50308 0.56770 0.61002 0.71675 0.75631 Eigenvalues --- 0.77183 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 D31 1 -0.76936 0.19705 0.19507 -0.18814 0.17542 D3 D21 D10 R2 R10 1 -0.16304 -0.15387 0.15386 -0.15148 0.14311 RFO step: Lambda0=2.138969722D-06 Lambda=-2.67438532D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00589780 RMS(Int)= 0.00001137 Iteration 2 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62084 0.00002 0.00000 0.00068 0.00068 2.62151 R2 2.66538 0.00051 0.00000 -0.00082 -0.00082 2.66456 R3 2.06057 -0.00004 0.00000 0.00003 0.00003 2.06061 R4 2.79555 0.00014 0.00000 0.00012 0.00012 2.79567 R5 2.06082 -0.00001 0.00000 -0.00018 -0.00018 2.06065 R6 2.80980 0.00015 0.00000 0.00017 0.00017 2.80996 R7 2.53504 -0.00021 0.00000 -0.00019 -0.00019 2.53484 R8 2.81035 0.00036 0.00000 0.00100 0.00100 2.81135 R9 2.53248 -0.00019 0.00000 -0.00027 -0.00027 2.53220 R10 2.63085 -0.00018 0.00000 0.00128 0.00128 2.63214 R11 2.06297 0.00000 0.00000 0.00007 0.00007 2.06304 R12 3.63509 -0.00007 0.00000 -0.01140 -0.01140 3.62369 R13 2.04953 -0.00004 0.00000 -0.00025 -0.00025 2.04928 R14 2.04099 -0.00001 0.00000 -0.00002 -0.00002 2.04097 R15 2.04015 -0.00002 0.00000 0.00000 0.00000 2.04015 R16 2.04204 0.00000 0.00000 0.00004 0.00004 2.04208 R17 2.04375 -0.00001 0.00000 0.00010 0.00010 2.04385 R18 2.77898 -0.00040 0.00000 0.00170 0.00170 2.78068 R19 2.69572 -0.00034 0.00000 -0.00039 -0.00039 2.69533 A1 2.08772 0.00029 0.00000 0.00162 0.00162 2.08934 A2 2.10397 -0.00012 0.00000 -0.00086 -0.00086 2.10311 A3 2.08404 -0.00015 0.00000 -0.00051 -0.00051 2.08354 A4 2.08687 -0.00019 0.00000 0.00113 0.00112 2.08799 A5 2.10221 0.00012 0.00000 -0.00005 -0.00005 2.10216 A6 2.02890 0.00013 0.00000 0.00011 0.00011 2.02902 A7 2.01113 0.00005 0.00000 0.00029 0.00028 2.01141 A8 2.11809 0.00015 0.00000 0.00077 0.00077 2.11886 A9 2.15381 -0.00020 0.00000 -0.00102 -0.00102 2.15280 A10 2.00925 0.00021 0.00000 0.00082 0.00082 2.01007 A11 2.16732 -0.00027 0.00000 -0.00097 -0.00097 2.16635 A12 2.10653 0.00006 0.00000 0.00016 0.00017 2.10670 A13 2.08656 -0.00013 0.00000 -0.00026 -0.00026 2.08630 A14 2.04739 -0.00006 0.00000 -0.00160 -0.00160 2.04579 A15 1.62660 0.00041 0.00000 0.00614 0.00614 1.63273 A16 2.11079 0.00023 0.00000 0.00066 0.00066 2.11145 A17 1.67878 -0.00064 0.00000 -0.00525 -0.00525 1.67352 A18 1.66476 0.00010 0.00000 0.00338 0.00339 1.66814 A19 2.05877 -0.00003 0.00000 -0.00013 -0.00013 2.05864 A20 2.10155 0.00002 0.00000 0.00023 0.00023 2.10178 A21 2.11129 0.00002 0.00000 -0.00009 -0.00009 2.11120 A22 2.15181 0.00003 0.00000 0.00012 0.00012 2.15192 A23 2.15902 -0.00004 0.00000 -0.00018 -0.00018 2.15884 A24 1.97231 0.00002 0.00000 0.00007 0.00007 1.97238 A25 2.15548 0.00001 0.00000 0.00014 0.00014 2.15561 A26 2.15430 -0.00004 0.00000 -0.00029 -0.00029 2.15402 A27 1.97341 0.00003 0.00000 0.00015 0.00015 1.97355 A28 2.27940 0.00034 0.00000 0.00183 0.00183 2.28123 A29 2.09944 -0.00126 0.00000 -0.00357 -0.00357 2.09587 D1 -0.49680 0.00030 0.00000 0.00535 0.00535 -0.49145 D2 3.03896 0.00010 0.00000 0.00188 0.00188 3.04084 D3 2.77642 0.00013 0.00000 0.00316 0.00316 2.77958 D4 0.02899 -0.00008 0.00000 -0.00030 -0.00030 0.02869 D5 -0.02282 -0.00010 0.00000 0.00026 0.00026 -0.02256 D6 -3.00311 -0.00018 0.00000 0.00018 0.00018 -3.00293 D7 2.98866 0.00008 0.00000 0.00239 0.00239 2.99106 D8 0.00837 -0.00001 0.00000 0.00231 0.00231 0.01068 D9 0.48502 -0.00026 0.00000 -0.00915 -0.00915 0.47588 D10 -2.63836 -0.00026 0.00000 -0.01142 -0.01142 -2.64978 D11 -3.03465 -0.00006 0.00000 -0.00587 -0.00587 -3.04052 D12 0.12515 -0.00005 0.00000 -0.00815 -0.00815 0.11700 D13 0.00683 -0.00008 0.00000 0.00680 0.00680 0.01363 D14 -3.12062 -0.00006 0.00000 0.00570 0.00570 -3.11493 D15 3.12980 -0.00008 0.00000 0.00914 0.00914 3.13895 D16 0.00234 -0.00007 0.00000 0.00804 0.00804 0.01039 D17 -0.02175 0.00001 0.00000 0.00180 0.00180 -0.01996 D18 3.13097 -0.00003 0.00000 0.00111 0.00111 3.13208 D19 3.13957 0.00001 0.00000 -0.00068 -0.00068 3.13889 D20 0.00911 -0.00003 0.00000 -0.00137 -0.00137 0.00774 D21 -0.51128 0.00025 0.00000 -0.00150 -0.00150 -0.51278 D22 2.92170 0.00005 0.00000 0.00282 0.00282 2.92452 D23 1.21590 -0.00027 0.00000 -0.00405 -0.00405 1.21185 D24 2.61671 0.00024 0.00000 -0.00045 -0.00045 2.61626 D25 -0.23349 0.00003 0.00000 0.00387 0.00387 -0.22962 D26 -1.93929 -0.00029 0.00000 -0.00300 -0.00300 -1.94229 D27 -3.13327 -0.00002 0.00000 -0.00019 -0.00019 -3.13346 D28 0.00607 -0.00003 0.00000 -0.00004 -0.00004 0.00603 D29 0.02321 0.00000 0.00000 -0.00136 -0.00136 0.02185 D30 -3.12064 -0.00002 0.00000 -0.00120 -0.00120 -3.12184 D31 0.53488 -0.00022 0.00000 -0.00249 -0.00249 0.53238 D32 -2.76895 -0.00014 0.00000 -0.00238 -0.00238 -2.77134 D33 -2.90891 -0.00007 0.00000 -0.00737 -0.00737 -2.91628 D34 0.07045 0.00002 0.00000 -0.00726 -0.00726 0.06319 D35 -1.16220 -0.00030 0.00000 -0.00651 -0.00651 -1.16871 D36 1.81716 -0.00022 0.00000 -0.00640 -0.00640 1.81075 D37 -0.98426 -0.00004 0.00000 0.00688 0.00689 -0.97737 D38 1.11350 -0.00018 0.00000 0.00691 0.00691 1.12041 D39 -3.04070 -0.00004 0.00000 0.00727 0.00726 -3.03343 D40 1.85015 -0.00013 0.00000 -0.00545 -0.00545 1.84470 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.017604 0.001800 NO RMS Displacement 0.005887 0.001200 NO Predicted change in Energy=-1.231911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140259 1.304469 -1.579150 2 6 0 -0.256177 -0.072918 -1.461603 3 6 0 0.747741 -0.827384 -0.679574 4 6 0 1.413093 -0.059922 0.406420 5 6 0 0.957067 1.348128 0.557047 6 6 0 0.492165 2.042268 -0.557455 7 1 0 0.549502 -2.664513 -1.748244 8 1 0 -0.637369 1.834295 -2.392289 9 1 0 -0.823906 -0.644357 -2.196597 10 6 0 1.035010 -2.107106 -0.960806 11 6 0 2.368526 -0.558589 1.202682 12 1 0 1.261676 1.877501 1.461932 13 1 0 0.476874 3.126481 -0.573075 14 1 0 2.840433 0.006104 1.993992 15 1 0 1.766083 -2.689478 -0.420515 16 1 0 2.745255 -1.569053 1.120185 17 16 0 -1.629742 -0.051714 0.415496 18 8 0 -0.773659 0.843132 1.210232 19 8 0 -1.957099 -1.428195 0.595733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387245 0.000000 3 C 2.478422 1.479405 0.000000 4 C 2.866523 2.505223 1.486968 0.000000 5 C 2.401951 2.750687 2.511155 1.487701 0.000000 6 C 1.410024 2.418989 2.883597 2.489250 1.392867 7 H 4.032019 2.729038 2.134573 3.488877 4.645618 8 H 1.090426 2.156141 3.454918 3.952875 3.387797 9 H 2.155582 1.090447 2.192016 3.481584 3.837241 10 C 3.660936 2.460870 1.341382 2.490625 3.774731 11 C 4.183728 3.771387 2.498416 1.339983 2.458583 12 H 3.397347 3.828194 3.488062 2.211479 1.091714 13 H 2.170891 3.400441 3.964562 3.462525 2.161087 14 H 4.830902 4.640730 3.495999 2.135894 2.722665 15 H 4.574733 3.466956 2.138113 2.779027 4.232304 16 H 4.885666 4.232333 2.789134 2.135789 3.467663 17 S 2.834854 2.326076 2.730067 3.042859 2.944686 18 O 2.897357 2.871523 2.945615 2.498701 1.917573 19 O 3.936810 2.993751 3.050170 3.642280 4.025150 6 7 8 9 10 6 C 0.000000 7 H 4.855415 0.000000 8 H 2.164651 4.697098 0.000000 9 H 3.411273 2.483606 2.493353 0.000000 10 C 4.204126 1.080037 4.514492 2.668780 0.000000 11 C 3.658315 4.056074 5.261665 4.664127 2.976046 12 H 2.167307 5.607345 4.296889 4.908590 4.668846 13 H 1.084433 5.909476 2.494157 4.306631 5.277526 14 H 4.021219 5.136622 5.888705 5.604597 4.056604 15 H 4.902146 1.800988 5.488988 3.747670 1.079601 16 H 4.575208 3.774818 5.946629 4.959336 2.746809 17 S 3.135901 4.032070 3.524981 2.797074 3.635897 18 O 2.482932 4.775658 3.738869 3.717746 4.085168 19 O 4.401460 3.647705 4.616688 3.113781 3.440414 11 12 13 14 15 11 C 0.000000 12 H 2.688282 0.000000 13 H 4.506817 2.513388 0.000000 14 H 1.080622 2.505531 4.681132 0.000000 15 H 2.745614 4.965413 5.959086 3.774948 0.000000 16 H 1.081559 3.767828 5.482766 1.803806 2.141936 17 S 4.106425 3.630041 3.939038 4.741039 4.380449 18 O 3.440669 2.296924 3.155582 3.791643 4.646392 19 O 4.453722 4.694512 5.294847 5.198909 4.060256 16 17 18 19 16 H 0.000000 17 S 4.683962 0.000000 18 O 4.267259 1.471473 0.000000 19 O 4.733606 1.426306 2.633832 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216866 1.282093 1.585980 2 6 0 0.270223 -0.098070 1.456555 3 6 0 -0.775725 -0.801079 0.681694 4 6 0 -1.419851 0.003815 -0.389903 5 6 0 -0.903835 1.391522 -0.535676 6 6 0 -0.394884 2.055378 0.578030 7 1 0 -0.645789 -2.653786 1.733832 8 1 0 0.746982 1.782826 2.396704 9 1 0 0.821160 -0.699977 2.179917 10 6 0 -1.115863 -2.069103 0.956878 11 6 0 -2.406217 -0.445680 -1.177679 12 1 0 -1.195897 1.941161 -1.432579 13 1 0 -0.331414 3.137694 0.601651 14 1 0 -2.862429 0.145712 -1.958621 15 1 0 -1.878640 -2.614207 0.421556 16 1 0 -2.826262 -1.439153 -1.098033 17 16 0 1.620017 -0.122328 -0.437672 18 8 0 0.794610 0.815883 -1.214652 19 8 0 1.883854 -1.510418 -0.632466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956808 1.1016060 0.9363518 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 349.5565992529 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.002483 -0.002119 0.006619 Ang= -0.85 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) = 0.953542964982E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0003 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 0.000016741 0.000034323 0.000000864 2 6 -0.000023625 -0.000010915 0.000022502 3 6 0.000017480 -0.000000887 -0.000018655 4 6 0.000010844 -0.000007190 0.000005320 5 6 0.000004633 -0.000015378 0.000034327 6 6 -0.000036273 0.000003752 -0.000037427 7 1 0.000000915 0.000000304 0.000000020 8 1 0.000004444 -0.000000144 -0.000001797 9 1 0.000006045 0.000002315 -0.000000833 10 6 -0.000006637 0.000001306 0.000009942 11 6 -0.000009777 -0.000003250 0.000000877 12 1 0.000009725 0.000007697 -0.000004789 13 1 -0.000001729 0.000000151 -0.000000599 14 1 0.000000517 0.000000594 -0.000000488 15 1 0.000000421 0.000001310 -0.000000259 16 1 -0.000002333 -0.000001448 0.000000142 17 16 -0.000035771 -0.000041476 -0.000045877 18 8 0.000048133 0.000032087 0.000030171 19 8 -0.000003752 -0.000003151 0.000006559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048133 RMS 0.000017571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071369 RMS 0.000010722 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06411 0.00206 0.01015 0.01148 0.01194 Eigenvalues --- 0.01668 0.01827 0.01937 0.01967 0.02119 Eigenvalues --- 0.02441 0.02901 0.04171 0.04414 0.04612 Eigenvalues --- 0.05018 0.06724 0.07790 0.08230 0.08537 Eigenvalues --- 0.08595 0.10190 0.10432 0.10680 0.10803 Eigenvalues --- 0.10912 0.13819 0.14682 0.14853 0.15838 Eigenvalues --- 0.17965 0.20721 0.26002 0.26355 0.26846 Eigenvalues --- 0.26899 0.27177 0.27933 0.28025 0.28044 Eigenvalues --- 0.28604 0.36871 0.37429 0.39196 0.45585 Eigenvalues --- 0.50314 0.56780 0.61028 0.71678 0.75631 Eigenvalues --- 0.77183 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 D31 1 -0.77385 0.19425 0.19184 -0.18800 0.17120 D3 D21 R2 D10 R10 1 -0.16321 -0.15278 -0.14999 0.14542 0.14127 RFO step: Lambda0=1.974656473D-08 Lambda=-7.71002927D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051424 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 0.00002 0.00000 0.00000 0.00000 2.62151 R2 2.66456 -0.00003 0.00000 -0.00002 -0.00002 2.66454 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.79567 0.00001 0.00000 0.00000 0.00000 2.79567 R5 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R6 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R7 2.53484 -0.00001 0.00000 -0.00001 -0.00001 2.53484 R8 2.81135 0.00000 0.00000 -0.00002 -0.00002 2.81133 R9 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00004 0.00000 0.00001 0.00001 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62369 -0.00001 0.00000 0.00046 0.00046 3.62415 R13 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R18 2.78068 0.00007 0.00000 0.00010 0.00010 2.78078 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.08934 -0.00001 0.00000 -0.00004 -0.00004 2.08930 A2 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A3 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A4 2.08799 0.00001 0.00000 0.00000 0.00000 2.08799 A5 2.10216 0.00000 0.00000 -0.00003 -0.00003 2.10213 A6 2.02902 0.00000 0.00000 -0.00003 -0.00003 2.02899 A7 2.01141 0.00000 0.00000 0.00003 0.00003 2.01144 A8 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A9 2.15280 -0.00001 0.00000 -0.00003 -0.00003 2.15277 A10 2.01007 -0.00001 0.00000 0.00000 0.00000 2.01007 A11 2.16635 0.00000 0.00000 -0.00004 -0.00004 2.16630 A12 2.10670 0.00001 0.00000 0.00005 0.00005 2.10674 A13 2.08630 0.00001 0.00000 0.00016 0.00016 2.08646 A14 2.04579 0.00000 0.00000 -0.00001 -0.00001 2.04578 A15 1.63273 -0.00002 0.00000 -0.00035 -0.00035 1.63239 A16 2.11145 -0.00001 0.00000 -0.00011 -0.00011 2.11134 A17 1.67352 0.00000 0.00000 -0.00013 -0.00013 1.67340 A18 1.66814 0.00001 0.00000 0.00032 0.00032 1.66846 A19 2.05864 0.00000 0.00000 0.00007 0.00007 2.05872 A20 2.10178 0.00000 0.00000 -0.00003 -0.00003 2.10175 A21 2.11120 0.00000 0.00000 -0.00003 -0.00003 2.11117 A22 2.15192 0.00000 0.00000 0.00001 0.00001 2.15194 A23 2.15884 0.00000 0.00000 -0.00001 -0.00001 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15402 0.00000 0.00000 -0.00001 -0.00001 2.15400 A27 1.97355 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.28123 -0.00001 0.00000 -0.00014 -0.00014 2.28109 A29 2.09587 0.00001 0.00000 0.00000 0.00000 2.09587 D1 -0.49145 -0.00001 0.00000 -0.00008 -0.00008 -0.49153 D2 3.04084 0.00000 0.00000 0.00008 0.00008 3.04093 D3 2.77958 0.00000 0.00000 -0.00011 -0.00011 2.77947 D4 0.02869 0.00000 0.00000 0.00006 0.00006 0.02875 D5 -0.02256 0.00001 0.00000 0.00022 0.00022 -0.02234 D6 -3.00293 0.00001 0.00000 0.00013 0.00013 -3.00280 D7 2.99106 0.00001 0.00000 0.00024 0.00024 2.99130 D8 0.01068 0.00000 0.00000 0.00016 0.00016 0.01084 D9 0.47588 0.00000 0.00000 0.00031 0.00031 0.47618 D10 -2.64978 0.00000 0.00000 0.00007 0.00007 -2.64972 D11 -3.04052 0.00000 0.00000 0.00014 0.00014 -3.04038 D12 0.11700 -0.00001 0.00000 -0.00010 -0.00010 0.11691 D13 0.01363 0.00000 0.00000 -0.00060 -0.00060 0.01303 D14 -3.11493 0.00000 0.00000 -0.00101 -0.00101 -3.11593 D15 3.13895 0.00001 0.00000 -0.00035 -0.00035 3.13859 D16 0.01039 0.00000 0.00000 -0.00076 -0.00076 0.00963 D17 -0.01996 0.00000 0.00000 0.00012 0.00012 -0.01984 D18 3.13208 0.00000 0.00000 0.00001 0.00001 3.13209 D19 3.13889 0.00000 0.00000 -0.00015 -0.00015 3.13874 D20 0.00774 0.00000 0.00000 -0.00025 -0.00025 0.00748 D21 -0.51278 0.00000 0.00000 0.00075 0.00075 -0.51203 D22 2.92452 0.00000 0.00000 0.00060 0.00060 2.92512 D23 1.21185 0.00000 0.00000 0.00043 0.00043 1.21228 D24 2.61626 0.00001 0.00000 0.00114 0.00114 2.61741 D25 -0.22962 0.00001 0.00000 0.00099 0.00099 -0.22863 D26 -1.94229 0.00000 0.00000 0.00082 0.00082 -1.94147 D27 -3.13346 0.00000 0.00000 0.00010 0.00010 -3.13336 D28 0.00603 0.00000 0.00000 0.00009 0.00009 0.00613 D29 0.02185 0.00000 0.00000 -0.00033 -0.00033 0.02152 D30 -3.12184 0.00000 0.00000 -0.00033 -0.00033 -3.12217 D31 0.53238 -0.00001 0.00000 -0.00054 -0.00054 0.53184 D32 -2.77134 0.00000 0.00000 -0.00045 -0.00045 -2.77179 D33 -2.91628 0.00000 0.00000 -0.00036 -0.00036 -2.91664 D34 0.06319 0.00000 0.00000 -0.00028 -0.00028 0.06291 D35 -1.16871 0.00001 0.00000 -0.00009 -0.00009 -1.16880 D36 1.81075 0.00001 0.00000 0.00000 0.00000 1.81075 D37 -0.97737 0.00000 0.00000 -0.00007 -0.00007 -0.97744 D38 1.12041 0.00001 0.00000 0.00002 0.00002 1.12043 D39 -3.03343 0.00000 0.00000 -0.00006 -0.00006 -3.03349 D40 1.84470 0.00001 0.00000 0.00019 0.00019 1.84489 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001898 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-2.867684D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140460 1.304525 -1.579236 2 6 0 -0.256257 -0.072865 -1.461615 3 6 0 0.747892 -0.827242 -0.679793 4 6 0 1.413176 -0.059848 0.406299 5 6 0 0.957442 1.348308 0.556716 6 6 0 0.492065 2.042362 -0.557647 7 1 0 0.549714 -2.664361 -1.748500 8 1 0 -0.637701 1.834294 -2.392328 9 1 0 -0.823991 -0.644355 -2.196557 10 6 0 1.035237 -2.106930 -0.961090 11 6 0 2.367996 -0.558862 1.203079 12 1 0 1.262455 1.877860 1.461360 13 1 0 0.476588 3.126578 -0.573235 14 1 0 2.839818 0.005722 1.994517 15 1 0 1.766473 -2.689223 -0.420935 16 1 0 2.744250 -1.569533 1.120906 17 16 0 -1.629482 -0.051934 0.415763 18 8 0 -0.773313 0.843059 1.210342 19 8 0 -1.956688 -1.428408 0.596364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387245 0.000000 3 C 2.478427 1.479407 0.000000 4 C 2.866644 2.505250 1.486973 0.000000 5 C 2.401998 2.750720 2.511152 1.487691 0.000000 6 C 1.410013 2.418953 2.883573 2.489362 1.392871 7 H 4.032003 2.729055 2.134577 3.488869 4.645619 8 H 1.090423 2.156150 3.454912 3.952997 3.387849 9 H 2.155559 1.090441 2.191994 3.481583 3.837281 10 C 3.660928 2.460874 1.341379 2.490609 3.774713 11 C 4.183998 3.771404 2.498393 1.339983 2.458607 12 H 3.397368 3.828264 3.488107 2.211467 1.091715 13 H 2.170867 3.400400 3.964549 3.462658 2.161077 14 H 4.831217 4.640765 3.495985 2.135894 2.722710 15 H 4.574722 3.466955 2.138104 2.778983 4.232256 16 H 4.885952 4.232313 2.789079 2.135783 3.467678 17 S 2.834994 2.326098 2.730064 3.042682 2.944948 18 O 2.897448 2.871519 2.945603 2.498492 1.917816 19 O 3.937112 2.994035 3.050366 3.642124 4.025405 6 7 8 9 10 6 C 0.000000 7 H 4.855378 0.000000 8 H 2.164653 4.697060 0.000000 9 H 3.411229 2.483595 2.493338 0.000000 10 C 4.204096 1.080035 4.514467 2.668751 0.000000 11 C 3.658639 4.055995 5.261973 4.664077 2.975968 12 H 2.167245 5.607404 4.296907 4.908685 4.668881 13 H 1.084439 5.909448 2.494141 4.306579 5.277511 14 H 4.021615 5.136545 5.889077 5.604569 4.056528 15 H 4.902112 1.800986 5.488958 3.747642 1.079602 16 H 4.575550 3.774670 5.946970 4.959220 2.746677 17 S 3.136011 4.032084 3.525175 2.797140 3.635857 18 O 2.483001 4.775682 3.739007 3.717786 4.085144 19 O 4.401634 3.648016 4.617060 3.114186 3.440592 11 12 13 14 15 11 C 0.000000 12 H 2.688223 0.000000 13 H 4.507237 2.513257 0.000000 14 H 1.080623 2.505440 4.681661 0.000000 15 H 2.745485 4.965413 5.959073 3.774812 0.000000 16 H 1.081561 3.767777 5.483235 1.803817 2.141735 17 S 4.105687 3.630521 3.939110 4.740298 4.380395 18 O 3.439950 2.297428 3.155608 3.790881 4.646353 19 O 4.452764 4.694946 5.294969 5.197887 4.060355 16 17 18 19 16 H 0.000000 17 S 4.682933 0.000000 18 O 4.266362 1.471527 0.000000 19 O 4.732218 1.426311 2.633801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216917 1.282820 1.585626 2 6 0 0.270226 -0.097392 1.456696 3 6 0 -0.775819 -0.800660 0.682197 4 6 0 -1.419777 0.003702 -0.389908 5 6 0 -0.904083 1.391488 -0.535964 6 6 0 -0.394832 2.055711 0.577392 7 1 0 -0.646004 -2.652921 1.735142 8 1 0 0.747038 1.783840 2.396166 9 1 0 0.821096 -0.699033 2.180320 10 6 0 -1.116015 -2.068548 0.957920 11 6 0 -2.405433 -0.446522 -1.178156 12 1 0 -1.196445 1.940947 -1.432881 13 1 0 -0.331223 3.138035 0.600547 14 1 0 -2.861491 0.144423 -1.959527 15 1 0 -1.878859 -2.613816 0.422858 16 1 0 -2.824988 -1.440203 -1.098491 17 16 0 1.619908 -0.122619 -0.437626 18 8 0 0.794485 0.815391 -1.214933 19 8 0 1.883671 -1.510762 -0.632185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954912 1.1016666 0.9364504 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 349.5557784981 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 0.000021 0.000000 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) = 0.953540170946E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0003 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 0.000000147 0.000006015 0.000000830 2 6 -0.000003530 -0.000006101 0.000002397 3 6 0.000001772 -0.000001908 0.000000187 4 6 -0.000000657 -0.000000608 0.000000889 5 6 0.000005437 0.000000419 -0.000000438 6 6 -0.000004635 0.000000293 -0.000002298 7 1 0.000000021 -0.000000005 -0.000000037 8 1 0.000000360 -0.000000012 -0.000000146 9 1 0.000000188 -0.000000106 -0.000001038 10 6 0.000000880 0.000000708 -0.000000296 11 6 0.000000042 -0.000000261 -0.000000775 12 1 -0.000002793 -0.000000508 0.000001135 13 1 0.000001567 0.000000137 -0.000000811 14 1 -0.000000121 -0.000000025 0.000000103 15 1 -0.000000221 -0.000000034 0.000000164 16 1 -0.000000003 0.000000056 -0.000000032 17 16 -0.000000327 -0.000000285 -0.000004878 18 8 0.000001911 0.000002272 0.000005451 19 8 -0.000000037 -0.000000049 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000002035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010334 RMS 0.000001649 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06759 0.00141 0.01043 0.01126 0.01189 Eigenvalues --- 0.01664 0.01817 0.01937 0.01961 0.02101 Eigenvalues --- 0.02440 0.02901 0.04172 0.04415 0.04617 Eigenvalues --- 0.05104 0.06722 0.07793 0.08312 0.08538 Eigenvalues --- 0.08595 0.10190 0.10432 0.10680 0.10803 Eigenvalues --- 0.10912 0.13821 0.14682 0.14852 0.15845 Eigenvalues --- 0.17965 0.20834 0.26002 0.26371 0.26846 Eigenvalues --- 0.26900 0.27187 0.27933 0.28025 0.28044 Eigenvalues --- 0.28660 0.36867 0.37428 0.39197 0.45586 Eigenvalues --- 0.50315 0.56780 0.61033 0.71691 0.75631 Eigenvalues --- 0.77185 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 D31 1 -0.77386 0.19970 0.19572 -0.18738 0.16816 D3 R2 D10 D21 R10 1 -0.16340 -0.15335 0.14846 -0.14522 0.14436 RFO step: Lambda0=2.802938992D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015937 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 0.00001 0.00000 0.00001 0.00001 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62415 0.00000 0.00000 0.00012 0.00012 3.62426 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78078 0.00000 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08799 0.00000 0.00000 -0.00003 -0.00003 2.08796 A5 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11886 A9 2.15277 0.00000 0.00000 0.00001 0.00001 2.15277 A10 2.01007 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16630 A12 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08646 0.00000 0.00000 0.00002 0.00002 2.08648 A14 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A15 1.63239 0.00000 0.00000 -0.00004 -0.00004 1.63234 A16 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A17 1.67340 0.00000 0.00000 0.00000 0.00000 1.67339 A18 1.66846 0.00000 0.00000 -0.00006 -0.00006 1.66840 A19 2.05872 0.00000 0.00000 0.00001 0.00001 2.05872 A20 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28109 0.00000 0.00000 -0.00001 -0.00001 2.28108 A29 2.09587 -0.00001 0.00000 -0.00007 -0.00007 2.09580 D1 -0.49153 0.00000 0.00000 -0.00006 -0.00006 -0.49159 D2 3.04093 0.00000 0.00000 0.00001 0.00001 3.04094 D3 2.77947 0.00000 0.00000 -0.00006 -0.00006 2.77941 D4 0.02875 0.00000 0.00000 0.00001 0.00001 0.02876 D5 -0.02234 0.00000 0.00000 -0.00001 -0.00001 -0.02235 D6 -3.00280 0.00000 0.00000 -0.00006 -0.00006 -3.00286 D7 2.99130 0.00000 0.00000 -0.00001 -0.00001 2.99129 D8 0.01084 0.00000 0.00000 -0.00006 -0.00006 0.01078 D9 0.47618 0.00000 0.00000 0.00018 0.00018 0.47636 D10 -2.64972 0.00000 0.00000 0.00023 0.00023 -2.64949 D11 -3.04038 0.00000 0.00000 0.00012 0.00012 -3.04026 D12 0.11691 0.00000 0.00000 0.00016 0.00016 0.11707 D13 0.01303 0.00000 0.00000 -0.00023 -0.00023 0.01281 D14 -3.11593 0.00000 0.00000 -0.00025 -0.00025 -3.11618 D15 3.13859 0.00000 0.00000 -0.00027 -0.00027 3.13832 D16 0.00963 0.00000 0.00000 -0.00029 -0.00029 0.00933 D17 -0.01984 0.00000 0.00000 -0.00003 -0.00003 -0.01987 D18 3.13209 0.00000 0.00000 -0.00003 -0.00003 3.13206 D19 3.13874 0.00000 0.00000 0.00002 0.00002 3.13876 D20 0.00748 0.00000 0.00000 0.00002 0.00002 0.00750 D21 -0.51203 0.00000 0.00000 0.00016 0.00016 -0.51186 D22 2.92512 0.00000 0.00000 0.00004 0.00004 2.92517 D23 1.21228 0.00000 0.00000 0.00014 0.00014 1.21242 D24 2.61741 0.00000 0.00000 0.00019 0.00019 2.61759 D25 -0.22863 0.00000 0.00000 0.00007 0.00007 -0.22856 D26 -1.94147 0.00000 0.00000 0.00016 0.00016 -1.94131 D27 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D28 0.00613 0.00000 0.00000 0.00000 0.00000 0.00612 D29 0.02152 0.00000 0.00000 -0.00002 -0.00002 0.02150 D30 -3.12217 0.00000 0.00000 -0.00003 -0.00003 -3.12220 D31 0.53184 0.00000 0.00000 -0.00004 -0.00004 0.53181 D32 -2.77179 0.00000 0.00000 0.00001 0.00001 -2.77178 D33 -2.91664 0.00000 0.00000 0.00009 0.00009 -2.91655 D34 0.06291 0.00000 0.00000 0.00013 0.00013 0.06304 D35 -1.16880 0.00000 0.00000 0.00001 0.00001 -1.16879 D36 1.81075 0.00000 0.00000 0.00006 0.00006 1.81081 D37 -0.97744 0.00000 0.00000 -0.00005 -0.00005 -0.97749 D38 1.12043 0.00000 0.00000 -0.00004 -0.00004 1.12040 D39 -3.03349 0.00000 0.00000 -0.00004 -0.00004 -3.03353 D40 1.84489 0.00000 0.00000 0.00005 0.00005 1.84494 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-1.030365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7081 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3791 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6332 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.443 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2525 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2468 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4021 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1683 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1201 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7076 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5452 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2148 -DE/DX = 0.0 ! ! A15 A(4,5,18) 93.5288 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9708 -DE/DX = 0.0 ! ! A17 A(6,5,18) 95.8786 -DE/DX = 0.0 ! ! A18 A(12,5,18) 95.5959 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9557 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4216 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9611 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,15) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,15) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.4153 -DE/DX = 0.0 ! ! A27 A(14,11,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.697 -DE/DX = 0.0 ! ! A29 A(5,18,17) 120.0843 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1628 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2323 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2521 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6472 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2798 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0478 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3889 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6209 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2832 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.8177 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.2008 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.6983 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7467 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5298 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8281 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.5515 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.1369 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 179.4553 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.8366 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.4288 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.3369 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.5973 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) 69.4586 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9665 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.0993 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) -111.238 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5284 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 0.351 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2332 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -178.8874 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4724 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8118 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1113 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.6045 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) -66.9674 -DE/DX = 0.0 ! ! D36 D(18,5,6,13) 103.7484 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) -56.0032 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) 64.1961 -DE/DX = 0.0 ! ! D39 D(12,5,18,17) -173.8062 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) 105.7044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140460 1.304525 -1.579236 2 6 0 -0.256257 -0.072865 -1.461615 3 6 0 0.747892 -0.827242 -0.679793 4 6 0 1.413176 -0.059848 0.406299 5 6 0 0.957442 1.348308 0.556716 6 6 0 0.492065 2.042362 -0.557647 7 1 0 0.549714 -2.664361 -1.748500 8 1 0 -0.637701 1.834294 -2.392328 9 1 0 -0.823991 -0.644355 -2.196557 10 6 0 1.035237 -2.106930 -0.961090 11 6 0 2.367996 -0.558862 1.203079 12 1 0 1.262455 1.877860 1.461360 13 1 0 0.476588 3.126578 -0.573235 14 1 0 2.839818 0.005722 1.994517 15 1 0 1.766473 -2.689223 -0.420935 16 1 0 2.744250 -1.569533 1.120906 17 16 0 -1.629482 -0.051934 0.415763 18 8 0 -0.773313 0.843059 1.210342 19 8 0 -1.956688 -1.428408 0.596364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387245 0.000000 3 C 2.478427 1.479407 0.000000 4 C 2.866644 2.505250 1.486973 0.000000 5 C 2.401998 2.750720 2.511152 1.487691 0.000000 6 C 1.410013 2.418953 2.883573 2.489362 1.392871 7 H 4.032003 2.729055 2.134577 3.488869 4.645619 8 H 1.090423 2.156150 3.454912 3.952997 3.387849 9 H 2.155559 1.090441 2.191994 3.481583 3.837281 10 C 3.660928 2.460874 1.341379 2.490609 3.774713 11 C 4.183998 3.771404 2.498393 1.339983 2.458607 12 H 3.397368 3.828264 3.488107 2.211467 1.091715 13 H 2.170867 3.400400 3.964549 3.462658 2.161077 14 H 4.831217 4.640765 3.495985 2.135894 2.722710 15 H 4.574722 3.466955 2.138104 2.778983 4.232256 16 H 4.885952 4.232313 2.789079 2.135783 3.467678 17 S 2.834994 2.326098 2.730064 3.042682 2.944948 18 O 2.897448 2.871519 2.945603 2.498492 1.917816 19 O 3.937112 2.994035 3.050366 3.642124 4.025405 6 7 8 9 10 6 C 0.000000 7 H 4.855378 0.000000 8 H 2.164653 4.697060 0.000000 9 H 3.411229 2.483595 2.493338 0.000000 10 C 4.204096 1.080035 4.514467 2.668751 0.000000 11 C 3.658639 4.055995 5.261973 4.664077 2.975968 12 H 2.167245 5.607404 4.296907 4.908685 4.668881 13 H 1.084439 5.909448 2.494141 4.306579 5.277511 14 H 4.021615 5.136545 5.889077 5.604569 4.056528 15 H 4.902112 1.800986 5.488958 3.747642 1.079602 16 H 4.575550 3.774670 5.946970 4.959220 2.746677 17 S 3.136011 4.032084 3.525175 2.797140 3.635857 18 O 2.483001 4.775682 3.739007 3.717786 4.085144 19 O 4.401634 3.648016 4.617060 3.114186 3.440592 11 12 13 14 15 11 C 0.000000 12 H 2.688223 0.000000 13 H 4.507237 2.513257 0.000000 14 H 1.080623 2.505440 4.681661 0.000000 15 H 2.745485 4.965413 5.959073 3.774812 0.000000 16 H 1.081561 3.767777 5.483235 1.803817 2.141735 17 S 4.105687 3.630521 3.939110 4.740298 4.380395 18 O 3.439950 2.297428 3.155608 3.790881 4.646353 19 O 4.452764 4.694946 5.294969 5.197887 4.060355 16 17 18 19 16 H 0.000000 17 S 4.682933 0.000000 18 O 4.266362 1.471527 0.000000 19 O 4.732218 1.426311 2.633801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216917 1.282820 1.585626 2 6 0 0.270226 -0.097392 1.456696 3 6 0 -0.775819 -0.800660 0.682197 4 6 0 -1.419777 0.003702 -0.389908 5 6 0 -0.904083 1.391488 -0.535964 6 6 0 -0.394832 2.055711 0.577392 7 1 0 -0.646004 -2.652921 1.735142 8 1 0 0.747038 1.783840 2.396166 9 1 0 0.821096 -0.699033 2.180320 10 6 0 -1.116015 -2.068548 0.957920 11 6 0 -2.405433 -0.446522 -1.178156 12 1 0 -1.196445 1.940947 -1.432881 13 1 0 -0.331223 3.138035 0.600547 14 1 0 -2.861491 0.144423 -1.959527 15 1 0 -1.878859 -2.613816 0.422858 16 1 0 -2.824988 -1.440203 -1.098491 17 16 0 1.619908 -0.122619 -0.437626 18 8 0 0.794485 0.815391 -1.214933 19 8 0 1.883671 -1.510762 -0.632185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954912 1.1016666 0.9364504 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005665 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877243 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339793 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863394 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358004 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856829 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.833276 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830058 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610820 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612412 Mulliken charges: 1 1 C -0.005665 2 C -0.345798 3 C 0.069561 4 C -0.021840 5 C 0.122757 6 C -0.339793 7 H 0.161016 8 H 0.136606 9 H 0.167763 10 C -0.358004 11 C -0.319884 12 H 0.143171 13 H 0.166724 14 H 0.156597 15 H 0.158951 16 H 0.161127 17 S 1.169942 18 O -0.610820 19 O -0.612412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130941 2 C -0.178035 3 C 0.069561 4 C -0.021840 5 C 0.265928 6 C -0.173069 10 C -0.038038 11 C -0.002160 17 S 1.169942 18 O -0.610820 19 O -0.612412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= 1.0776 Z= 1.4840 Tot= 1.9346 N-N= 3.495557784981D+02 E-N=-6.274453778953D+02 KE=-3.453930937761D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|AT3815|01-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.1404595375,1.3045254952,-1. 5792362327|C,-0.2562569229,-0.0728653855,-1.4616152628|C,0.7478920571, -0.8272416606,-0.6797927454|C,1.4131758133,-0.0598484776,0.4062985542| C,0.957441913,1.3483084461,0.5567157215|C,0.4920653223,2.0423619955,-0 .5576467407|H,0.5497138857,-2.6643610062,-1.7484999321|H,-0.6377010307 ,1.8342942732,-2.3923283606|H,-0.8239912405,-0.6443550162,-2.196557123 5|C,1.0352366928,-2.1069297582,-0.9610901223|C,2.3679956429,-0.5588621 374,1.2030788955|H,1.2624554116,1.8778604544,1.4613604159|H,0.47658802 38,3.1265782355,-0.5732347726|H,2.8398177336,0.0057216542,1.9945169164 |H,1.7664726377,-2.6892233301,-0.420934822|H,2.7442504734,-1.569532552 2,1.1209062061|S,-1.6294815763,-0.0519337835,0.4157627711|O,-0.7733130 024,0.8430588451,1.2103422697|O,-1.9566882968,-1.4284082917,0.59636436 46||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8.404e-009|RM SF=2.035e-006|Dipole=0.2680818,0.4169952,-0.5775618|PG=C01 [X(C8H8O2S1 )]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 4 minutes 43.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 13:36:00 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1404595375,1.3045254952,-1.5792362327 C,0,-0.2562569229,-0.0728653855,-1.4616152628 C,0,0.7478920571,-0.8272416606,-0.6797927454 C,0,1.4131758133,-0.0598484776,0.4062985542 C,0,0.957441913,1.3483084461,0.5567157215 C,0,0.4920653223,2.0423619955,-0.5576467407 H,0,0.5497138857,-2.6643610062,-1.7484999321 H,0,-0.6377010307,1.8342942732,-2.3923283606 H,0,-0.8239912405,-0.6443550162,-2.1965571235 C,0,1.0352366928,-2.1069297582,-0.9610901223 C,0,2.3679956429,-0.5588621374,1.2030788955 H,0,1.2624554116,1.8778604544,1.4613604159 H,0,0.4765880238,3.1265782355,-0.5732347726 H,0,2.8398177336,0.0057216542,1.9945169164 H,0,1.7664726377,-2.6892233301,-0.420934822 H,0,2.7442504734,-1.5695325522,1.1209062061 S,0,-1.6294815763,-0.0519337835,0.4157627711 O,0,-0.7733130024,0.8430588451,1.2103422697 O,0,-1.9566882968,-1.4284082917,0.5963643646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,18) 1.9178 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7081 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3791 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6332 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.443 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2525 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2468 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4021 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3445 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1683 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1201 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7076 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5452 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2148 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 93.5288 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.9708 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 95.8786 calculate D2E/DX2 analytically ! ! A18 A(12,5,18) 95.5959 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9557 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4216 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9611 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 123.6917 calculate D2E/DX2 analytically ! ! A24 A(7,10,15) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.4153 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.697 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 120.0843 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.1628 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.2323 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 159.2521 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.6472 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2798 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -172.0478 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 171.3889 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.6209 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 27.2832 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -151.8177 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.2008 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.6983 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7467 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.5298 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.8281 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.5515 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.1369 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 179.4553 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.8366 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 0.4288 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -29.3369 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.5973 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) 69.4586 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 149.9665 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.0993 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) -111.238 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5284 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 0.351 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.2332 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -178.8874 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 30.4724 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -158.8118 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.1113 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.6045 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) -66.9674 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,13) 103.7484 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) -56.0032 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) 64.1961 calculate D2E/DX2 analytically ! ! D39 D(12,5,18,17) -173.8062 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 105.7044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140460 1.304525 -1.579236 2 6 0 -0.256257 -0.072865 -1.461615 3 6 0 0.747892 -0.827242 -0.679793 4 6 0 1.413176 -0.059848 0.406299 5 6 0 0.957442 1.348308 0.556716 6 6 0 0.492065 2.042362 -0.557647 7 1 0 0.549714 -2.664361 -1.748500 8 1 0 -0.637701 1.834294 -2.392328 9 1 0 -0.823991 -0.644355 -2.196557 10 6 0 1.035237 -2.106930 -0.961090 11 6 0 2.367996 -0.558862 1.203079 12 1 0 1.262455 1.877860 1.461360 13 1 0 0.476588 3.126578 -0.573235 14 1 0 2.839818 0.005722 1.994517 15 1 0 1.766473 -2.689223 -0.420935 16 1 0 2.744250 -1.569533 1.120906 17 16 0 -1.629482 -0.051934 0.415763 18 8 0 -0.773313 0.843059 1.210342 19 8 0 -1.956688 -1.428408 0.596364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387245 0.000000 3 C 2.478427 1.479407 0.000000 4 C 2.866644 2.505250 1.486973 0.000000 5 C 2.401998 2.750720 2.511152 1.487691 0.000000 6 C 1.410013 2.418953 2.883573 2.489362 1.392871 7 H 4.032003 2.729055 2.134577 3.488869 4.645619 8 H 1.090423 2.156150 3.454912 3.952997 3.387849 9 H 2.155559 1.090441 2.191994 3.481583 3.837281 10 C 3.660928 2.460874 1.341379 2.490609 3.774713 11 C 4.183998 3.771404 2.498393 1.339983 2.458607 12 H 3.397368 3.828264 3.488107 2.211467 1.091715 13 H 2.170867 3.400400 3.964549 3.462658 2.161077 14 H 4.831217 4.640765 3.495985 2.135894 2.722710 15 H 4.574722 3.466955 2.138104 2.778983 4.232256 16 H 4.885952 4.232313 2.789079 2.135783 3.467678 17 S 2.834994 2.326098 2.730064 3.042682 2.944948 18 O 2.897448 2.871519 2.945603 2.498492 1.917816 19 O 3.937112 2.994035 3.050366 3.642124 4.025405 6 7 8 9 10 6 C 0.000000 7 H 4.855378 0.000000 8 H 2.164653 4.697060 0.000000 9 H 3.411229 2.483595 2.493338 0.000000 10 C 4.204096 1.080035 4.514467 2.668751 0.000000 11 C 3.658639 4.055995 5.261973 4.664077 2.975968 12 H 2.167245 5.607404 4.296907 4.908685 4.668881 13 H 1.084439 5.909448 2.494141 4.306579 5.277511 14 H 4.021615 5.136545 5.889077 5.604569 4.056528 15 H 4.902112 1.800986 5.488958 3.747642 1.079602 16 H 4.575550 3.774670 5.946970 4.959220 2.746677 17 S 3.136011 4.032084 3.525175 2.797140 3.635857 18 O 2.483001 4.775682 3.739007 3.717786 4.085144 19 O 4.401634 3.648016 4.617060 3.114186 3.440592 11 12 13 14 15 11 C 0.000000 12 H 2.688223 0.000000 13 H 4.507237 2.513257 0.000000 14 H 1.080623 2.505440 4.681661 0.000000 15 H 2.745485 4.965413 5.959073 3.774812 0.000000 16 H 1.081561 3.767777 5.483235 1.803817 2.141735 17 S 4.105687 3.630521 3.939110 4.740298 4.380395 18 O 3.439950 2.297428 3.155608 3.790881 4.646353 19 O 4.452764 4.694946 5.294969 5.197887 4.060355 16 17 18 19 16 H 0.000000 17 S 4.682933 0.000000 18 O 4.266362 1.471527 0.000000 19 O 4.732218 1.426311 2.633801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216917 1.282820 1.585626 2 6 0 0.270226 -0.097392 1.456696 3 6 0 -0.775819 -0.800660 0.682197 4 6 0 -1.419777 0.003702 -0.389908 5 6 0 -0.904083 1.391488 -0.535964 6 6 0 -0.394832 2.055711 0.577392 7 1 0 -0.646004 -2.652921 1.735142 8 1 0 0.747038 1.783840 2.396166 9 1 0 0.821096 -0.699033 2.180320 10 6 0 -1.116015 -2.068548 0.957920 11 6 0 -2.405433 -0.446522 -1.178156 12 1 0 -1.196445 1.940947 -1.432881 13 1 0 -0.331223 3.138035 0.600547 14 1 0 -2.861491 0.144423 -1.959527 15 1 0 -1.878859 -2.613816 0.422858 16 1 0 -2.824988 -1.440203 -1.098491 17 16 0 1.619908 -0.122619 -0.437626 18 8 0 0.794485 0.815391 -1.214933 19 8 0 1.883671 -1.510762 -0.632185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954912 1.1016666 0.9364504 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 349.5557784981 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.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) = 0.953540171162E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005665 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877243 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339793 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863394 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358004 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856829 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.833276 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830058 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610820 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612412 Mulliken charges: 1 1 C -0.005665 2 C -0.345798 3 C 0.069561 4 C -0.021840 5 C 0.122757 6 C -0.339793 7 H 0.161016 8 H 0.136606 9 H 0.167763 10 C -0.358004 11 C -0.319884 12 H 0.143171 13 H 0.166724 14 H 0.156597 15 H 0.158951 16 H 0.161127 17 S 1.169942 18 O -0.610820 19 O -0.612412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130941 2 C -0.178034 3 C 0.069561 4 C -0.021840 5 C 0.265928 6 C -0.173069 10 C -0.038038 11 C -0.002160 17 S 1.169942 18 O -0.610820 19 O -0.612412 APT charges: 1 1 C 0.316029 2 C -0.604798 3 C 0.124508 4 C -0.021264 5 C 0.317532 6 C -0.749253 7 H 0.213617 8 H 0.156110 9 H 0.180113 10 C -0.441865 11 C -0.384231 12 H 0.142613 13 H 0.217131 14 H 0.211953 15 H 0.158400 16 H 0.162701 17 S 1.197310 18 O -0.518538 19 O -0.678066 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472139 2 C -0.424685 3 C 0.124508 4 C -0.021264 5 C 0.460145 6 C -0.532121 10 C -0.069848 11 C -0.009577 17 S 1.197310 18 O -0.518538 19 O -0.678066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= 1.0776 Z= 1.4840 Tot= 1.9346 N-N= 3.495557784981D+02 E-N=-6.274453778935D+02 KE=-3.453930937988D+01 Exact polarizability: 93.857 -11.214 130.082 19.078 -6.221 92.201 Approx polarizability: 69.759 -17.926 123.295 17.782 -5.506 75.215 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 --- -482.8431 -1.4233 -1.0983 -0.0496 0.0561 0.4613 Low frequencies --- 1.9184 53.3887 97.6098 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9105190 14.0305236 46.6174564 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 -- -482.8431 53.3887 97.6098 Red. masses -- 9.3137 4.0847 6.4753 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8245 0.2384 1.9952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.05 0.04 -0.01 0.03 -0.07 0.11 0.02 2 6 0.24 -0.05 -0.29 0.05 -0.01 0.01 -0.02 0.11 0.07 3 6 0.01 -0.02 0.00 -0.01 0.01 0.07 0.11 0.02 -0.01 4 6 0.02 -0.04 -0.02 0.07 -0.04 -0.02 0.06 0.00 0.00 5 6 0.45 -0.19 -0.24 -0.02 0.00 0.06 0.02 0.01 -0.03 6 6 0.07 -0.02 0.07 -0.02 -0.01 0.07 -0.05 0.06 -0.03 7 1 0.01 -0.01 0.00 -0.21 0.12 0.28 0.38 -0.05 -0.17 8 1 -0.22 -0.06 0.16 0.07 -0.02 0.01 -0.13 0.16 0.03 9 1 0.11 0.02 -0.13 0.08 -0.02 -0.03 -0.04 0.16 0.13 10 6 -0.01 0.00 0.02 -0.15 0.08 0.21 0.32 -0.06 -0.14 11 6 -0.02 0.02 0.01 0.25 -0.14 -0.19 0.07 -0.05 0.02 12 1 0.31 -0.08 -0.14 -0.06 0.03 0.08 0.03 -0.03 -0.06 13 1 -0.28 -0.01 0.07 -0.07 -0.01 0.10 -0.07 0.07 -0.07 14 1 0.03 0.01 -0.03 0.32 -0.17 -0.25 0.04 -0.07 0.01 15 1 -0.05 0.01 0.06 -0.21 0.10 0.28 0.45 -0.16 -0.24 16 1 -0.11 0.06 0.09 0.35 -0.19 -0.28 0.10 -0.06 0.04 17 16 -0.07 0.02 0.13 -0.02 0.01 -0.04 -0.03 -0.06 0.05 18 8 -0.36 0.13 0.14 0.00 0.09 0.02 0.10 0.09 0.08 19 8 -0.04 0.01 -0.01 -0.13 0.00 -0.14 -0.41 -0.12 -0.07 4 5 6 A A A Frequencies -- 146.6808 181.2442 222.1765 Red. masses -- 6.8147 10.3125 5.5517 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2148 0.3190 14.9302 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.04 -0.12 0.16 0.09 -0.03 -0.02 0.09 2 6 0.06 0.01 0.00 -0.11 0.14 0.15 -0.22 -0.03 0.28 3 6 0.04 0.04 -0.01 -0.02 0.10 0.08 -0.06 -0.05 0.12 4 6 0.01 0.07 0.03 0.01 0.07 0.04 0.08 -0.05 0.04 5 6 -0.04 0.09 0.12 0.04 0.06 0.00 0.22 -0.10 -0.07 6 6 0.08 0.05 0.10 -0.03 0.12 0.01 0.22 -0.05 -0.09 7 1 0.21 -0.07 -0.21 0.11 0.05 -0.02 -0.15 -0.11 0.04 8 1 0.18 -0.04 0.03 -0.20 0.18 0.12 -0.07 0.00 0.10 9 1 0.07 -0.03 -0.04 -0.18 0.20 0.24 -0.30 -0.02 0.34 10 6 0.14 -0.02 -0.13 0.12 0.04 -0.03 -0.03 -0.10 -0.01 11 6 0.20 0.00 -0.17 0.11 0.03 -0.06 0.06 0.00 0.04 12 1 -0.12 0.16 0.19 0.07 0.04 -0.02 0.19 -0.12 -0.08 13 1 0.10 0.04 0.13 -0.04 0.12 -0.03 0.38 -0.06 -0.21 14 1 0.24 0.01 -0.18 0.18 0.00 -0.12 0.17 -0.02 -0.03 15 1 0.16 -0.01 -0.17 0.23 -0.02 -0.13 0.11 -0.12 -0.20 16 1 0.32 -0.06 -0.32 0.13 0.02 -0.09 -0.07 0.06 0.13 17 16 -0.14 -0.01 -0.08 -0.14 -0.21 0.03 -0.05 0.10 -0.05 18 8 -0.25 -0.14 -0.13 -0.14 -0.14 0.12 -0.04 0.03 -0.16 19 8 0.00 -0.03 0.33 0.39 -0.03 -0.39 -0.05 0.11 -0.04 7 8 9 A A A Frequencies -- 252.8137 296.5683 327.8722 Red. masses -- 4.6264 11.4253 3.0709 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9079 40.5920 16.2857 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 0.01 0.11 0.02 -0.04 -0.03 2 6 -0.02 -0.02 -0.03 0.03 0.02 -0.01 -0.01 -0.03 -0.04 3 6 -0.10 0.01 0.03 0.02 0.02 -0.01 -0.02 -0.06 -0.02 4 6 -0.13 0.01 0.05 -0.03 0.01 0.02 -0.01 -0.05 -0.02 5 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 -0.03 0.01 6 6 0.18 0.01 -0.12 -0.07 0.00 0.07 0.02 -0.03 -0.03 7 1 0.07 -0.11 -0.20 0.10 0.06 0.04 0.32 0.15 0.26 8 1 0.47 -0.01 -0.30 -0.29 0.01 0.22 0.05 -0.05 -0.04 9 1 -0.10 -0.04 0.03 0.02 0.02 0.00 0.00 -0.03 -0.04 10 6 0.00 -0.04 -0.10 0.04 0.03 0.06 0.16 -0.06 0.19 11 6 0.00 -0.11 -0.05 0.00 0.15 -0.10 -0.04 0.19 -0.12 12 1 -0.21 -0.01 0.05 0.11 0.00 0.01 -0.04 -0.03 0.02 13 1 0.38 0.01 -0.24 -0.13 0.00 0.10 0.06 -0.03 -0.04 14 1 0.02 -0.18 -0.11 0.11 0.27 -0.07 0.10 0.40 -0.06 15 1 -0.01 -0.02 -0.12 0.01 0.01 0.12 0.20 -0.27 0.37 16 1 0.11 -0.16 -0.08 -0.05 0.16 -0.27 -0.21 0.25 -0.31 17 16 -0.01 0.05 0.17 0.27 0.12 0.13 -0.09 0.00 0.06 18 8 -0.04 -0.03 0.08 -0.21 -0.50 -0.21 0.08 0.03 -0.07 19 8 -0.02 0.07 -0.10 -0.20 0.04 -0.21 0.02 0.03 -0.01 10 11 12 A A A Frequencies -- 334.9937 401.4646 427.4627 Red. masses -- 7.2759 2.5835 3.0199 Frc consts -- 0.4811 0.2453 0.3251 IR Inten -- 72.0588 0.0324 2.6786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.06 -0.08 -0.06 0.12 -0.06 0.00 0.01 2 6 0.15 -0.03 -0.06 -0.04 -0.03 -0.05 0.05 0.00 -0.10 3 6 0.16 0.00 -0.11 -0.06 0.07 -0.11 -0.17 0.04 0.16 4 6 0.15 0.04 -0.07 -0.11 0.08 -0.06 -0.14 0.07 0.18 5 6 -0.01 0.09 -0.01 0.02 0.06 0.00 0.05 -0.02 -0.01 6 6 0.01 -0.02 0.03 0.16 -0.02 0.00 -0.05 0.01 0.03 7 1 -0.24 0.02 -0.02 0.32 0.24 0.07 0.36 -0.24 -0.39 8 1 -0.19 -0.05 0.16 -0.27 -0.14 0.28 -0.11 -0.02 0.05 9 1 0.15 -0.05 -0.07 -0.09 -0.11 -0.07 0.17 0.00 -0.19 10 6 -0.08 0.08 -0.06 0.10 0.07 0.07 0.01 -0.05 -0.04 11 6 0.03 -0.11 0.16 -0.06 -0.13 -0.02 0.06 -0.02 -0.01 12 1 0.01 0.11 0.01 0.07 0.12 0.03 0.16 -0.08 -0.08 13 1 0.00 -0.02 0.12 0.40 -0.03 -0.05 -0.10 0.02 0.05 14 1 -0.26 -0.23 0.25 -0.21 -0.30 -0.05 0.38 -0.19 -0.32 15 1 -0.17 0.21 -0.08 0.07 -0.10 0.30 -0.17 0.05 0.12 16 1 0.21 -0.19 0.31 0.15 -0.21 0.11 -0.09 0.05 0.14 17 16 -0.21 0.01 0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 18 8 0.16 -0.08 -0.30 -0.01 0.01 0.02 0.12 0.02 -0.12 19 8 0.01 0.08 -0.07 0.00 -0.01 0.01 0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3157 490.9763 550.0956 Red. masses -- 2.7442 3.6164 3.3716 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1848 3.2492 3.2672 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.00 -0.05 -0.15 0.04 0.17 0.09 2 6 -0.05 0.00 0.08 -0.16 -0.06 -0.09 -0.06 0.14 -0.14 3 6 -0.09 0.13 0.01 -0.12 -0.11 -0.04 -0.06 -0.06 -0.01 4 6 -0.02 0.00 -0.13 0.12 0.12 -0.01 -0.07 -0.10 -0.01 5 6 0.08 -0.04 -0.03 0.07 0.17 -0.01 0.08 -0.10 0.17 6 6 -0.11 -0.10 0.12 -0.06 0.17 0.05 0.06 0.12 0.10 7 1 0.04 0.21 0.10 0.04 0.09 0.24 -0.34 0.04 0.24 8 1 0.42 0.03 -0.17 0.21 -0.17 -0.21 0.08 0.03 0.13 9 1 -0.08 -0.10 0.02 -0.16 -0.03 -0.06 -0.02 0.13 -0.17 10 6 0.07 0.09 -0.01 0.01 -0.14 0.08 -0.05 -0.07 -0.02 11 6 -0.08 -0.06 -0.03 0.10 -0.01 0.12 -0.07 -0.06 -0.04 12 1 0.16 0.07 0.01 0.09 0.14 -0.03 0.10 -0.10 0.16 13 1 -0.42 -0.08 0.26 -0.19 0.16 0.26 0.00 0.13 -0.07 14 1 0.01 -0.21 -0.20 -0.06 -0.19 0.08 -0.31 0.09 0.21 15 1 0.26 -0.07 -0.12 0.18 -0.39 0.10 0.23 -0.20 -0.29 16 1 -0.22 0.02 0.24 0.23 -0.06 0.32 0.15 -0.18 -0.31 17 16 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.00 18 8 0.02 -0.01 -0.05 -0.03 -0.03 -0.01 0.06 0.02 -0.08 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8154 603.7338 720.9593 Red. masses -- 1.1846 1.4056 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4530 5.3323 5.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 -0.01 -0.05 -0.03 0.02 -0.02 -0.07 2 6 -0.06 0.02 0.04 0.03 -0.05 0.03 -0.02 -0.03 0.07 3 6 0.02 -0.02 -0.04 -0.04 0.05 0.06 0.22 -0.08 -0.20 4 6 0.00 -0.01 -0.01 -0.05 0.06 0.07 -0.24 0.09 0.20 5 6 0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 -0.03 0.02 6 6 -0.02 0.02 0.02 -0.04 -0.05 -0.02 -0.04 0.05 0.02 7 1 0.39 -0.18 -0.36 -0.12 0.09 0.13 -0.30 0.17 0.30 8 1 0.11 0.02 -0.05 0.01 0.00 -0.07 0.06 -0.02 -0.09 9 1 -0.15 0.03 0.12 0.08 -0.05 -0.02 -0.27 0.03 0.31 10 6 -0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.03 0.01 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.03 -0.03 12 1 0.08 -0.02 -0.01 0.13 -0.04 -0.13 0.32 -0.15 -0.14 13 1 -0.13 0.02 0.04 -0.03 -0.05 0.02 -0.10 0.05 0.05 14 1 -0.24 0.09 0.20 -0.37 0.21 0.38 0.30 -0.16 -0.31 15 1 -0.43 0.19 0.42 0.21 -0.07 -0.19 0.03 0.02 -0.03 16 1 0.20 -0.12 -0.20 0.48 -0.21 -0.43 -0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3110 823.6086 840.7441 Red. masses -- 1.4031 5.1096 2.8435 Frc consts -- 0.5021 2.0421 1.1842 IR Inten -- 112.2676 0.7738 1.6256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.14 -0.15 -0.23 0.04 0.03 0.01 2 6 0.00 0.02 0.00 0.09 -0.17 0.09 0.12 0.01 0.11 3 6 0.01 -0.02 -0.01 0.00 0.12 0.12 0.04 -0.10 0.09 4 6 0.01 0.00 -0.02 0.02 -0.14 -0.10 -0.09 0.04 -0.10 5 6 0.03 0.00 0.01 0.08 -0.03 0.18 0.01 0.15 -0.07 6 6 -0.06 0.01 0.02 0.00 0.30 0.04 0.06 0.05 -0.02 7 1 0.00 -0.02 -0.01 0.03 -0.04 -0.11 -0.21 -0.39 -0.01 8 1 0.35 0.04 -0.23 -0.13 -0.26 -0.14 -0.22 0.12 0.13 9 1 0.37 -0.03 -0.33 -0.05 -0.03 0.30 0.28 0.10 0.06 10 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 0.07 11 6 0.00 0.00 -0.01 -0.10 -0.08 -0.06 -0.12 -0.01 -0.12 12 1 0.49 -0.12 -0.21 0.19 -0.15 0.06 0.17 0.21 -0.08 13 1 0.44 -0.01 -0.22 0.25 0.26 0.07 -0.30 0.07 0.31 14 1 -0.01 -0.02 -0.01 -0.07 0.08 0.03 -0.29 -0.25 -0.18 15 1 -0.05 0.02 0.03 0.07 0.26 -0.17 -0.05 0.04 -0.09 16 1 -0.03 0.01 0.05 -0.27 0.00 -0.16 0.01 -0.07 0.04 17 16 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.02 -0.07 0.08 0.00 0.01 -0.03 0.03 -0.04 0.03 19 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1122 916.8028 947.1537 Red. masses -- 2.6354 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6298 2.7862 7.9026 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.04 -0.07 -0.02 0.03 -0.02 0.00 -0.04 2 6 -0.03 0.00 -0.05 -0.07 -0.01 0.06 0.03 -0.02 0.05 3 6 -0.03 0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 4 6 0.01 -0.03 0.05 -0.02 -0.01 0.02 0.00 0.04 0.00 5 6 0.02 -0.06 0.04 0.03 0.00 -0.01 0.03 -0.12 0.07 6 6 0.09 0.02 -0.07 0.08 0.04 -0.05 -0.02 0.01 -0.02 7 1 0.06 0.15 0.02 0.01 0.07 0.02 0.08 0.14 0.03 8 1 -0.38 -0.10 0.27 0.28 -0.01 -0.21 -0.06 0.08 -0.06 9 1 -0.03 -0.06 -0.10 0.56 -0.07 -0.48 0.18 0.02 -0.04 10 6 0.00 0.05 -0.03 0.01 0.02 -0.01 -0.02 0.00 -0.03 11 6 0.03 -0.01 0.03 -0.01 -0.03 0.01 0.01 0.13 -0.06 12 1 0.06 -0.17 -0.04 -0.26 0.04 0.10 -0.29 -0.09 0.18 13 1 -0.68 0.04 0.28 -0.35 0.05 0.21 -0.06 0.01 -0.19 14 1 0.09 0.11 0.08 0.09 0.07 0.01 -0.36 -0.39 -0.17 15 1 0.05 -0.04 0.01 -0.05 0.03 0.06 0.01 -0.14 0.09 16 1 -0.02 0.01 -0.08 -0.09 0.00 -0.12 0.42 -0.06 0.45 17 16 -0.05 0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.10 -0.14 0.13 -0.02 0.03 -0.02 0.01 -0.01 0.00 19 8 -0.04 0.14 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8992 980.5270 989.3880 Red. masses -- 1.5537 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4810 2.6630 47.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 -0.08 0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 0.03 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 4 6 -0.01 0.01 0.01 -0.02 0.00 0.00 0.03 -0.01 -0.01 5 6 0.01 -0.03 0.00 0.04 0.02 -0.03 -0.12 -0.01 0.06 6 6 0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 -0.01 -0.05 7 1 -0.30 -0.45 -0.08 0.11 0.11 -0.01 0.07 0.02 -0.03 8 1 0.23 -0.15 -0.10 0.52 0.09 -0.39 0.24 0.01 -0.14 9 1 -0.19 -0.03 -0.02 -0.31 0.12 0.39 -0.16 0.01 0.14 10 6 0.11 0.03 0.10 -0.04 -0.01 -0.02 -0.01 0.01 0.00 11 6 0.01 0.05 -0.01 -0.02 -0.02 0.00 0.02 0.04 -0.02 12 1 -0.16 0.02 0.09 -0.31 0.15 0.18 0.63 -0.27 -0.35 13 1 -0.06 -0.03 0.04 -0.05 0.00 0.08 -0.39 0.01 0.15 14 1 -0.10 -0.12 -0.06 0.03 0.03 0.00 -0.11 -0.08 -0.01 15 1 -0.05 0.56 -0.33 0.07 -0.21 0.04 0.03 -0.05 0.00 16 1 0.15 -0.02 0.13 -0.03 -0.02 -0.11 0.07 0.02 0.20 17 16 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 18 8 0.01 -0.02 0.01 0.04 -0.04 0.03 -0.04 0.04 -0.02 19 8 0.00 0.02 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5601 1039.6133 1138.6226 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0405 102.9285 7.8831 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 -0.05 -0.02 -0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 -0.04 3 6 0.04 -0.02 -0.04 0.01 0.00 -0.01 0.03 0.00 0.04 4 6 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.01 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 0.02 7 1 0.44 -0.22 -0.43 0.16 -0.07 -0.15 0.06 0.09 0.01 8 1 -0.03 -0.01 0.02 -0.02 0.00 0.01 -0.11 0.05 -0.10 9 1 0.06 -0.01 -0.06 0.03 -0.01 -0.03 0.27 0.59 0.16 10 6 -0.11 0.05 0.11 -0.04 0.02 0.04 -0.01 0.01 -0.02 11 6 0.04 -0.02 -0.04 -0.11 0.06 0.11 0.00 0.00 0.00 12 1 -0.04 0.01 0.02 0.06 -0.01 -0.02 0.33 0.47 0.25 13 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.08 -0.12 0.23 14 1 -0.14 0.08 0.14 0.44 -0.23 -0.43 0.02 0.03 0.01 15 1 0.45 -0.20 -0.43 0.15 -0.07 -0.15 0.00 -0.02 0.02 16 1 -0.16 0.08 0.14 0.45 -0.22 -0.42 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1850 1168.0640 1182.6696 Red. masses -- 1.4810 9.6144 1.0942 Frc consts -- 1.1463 7.7287 0.9017 IR Inten -- 31.9876 180.9327 7.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 2 6 -0.05 0.04 -0.03 -0.01 0.05 -0.04 0.01 0.02 0.00 3 6 0.06 0.00 0.06 0.01 0.00 0.02 -0.04 0.00 -0.04 4 6 0.00 -0.09 0.04 -0.01 -0.04 0.03 0.00 -0.03 0.01 5 6 -0.02 0.04 -0.08 0.09 0.00 -0.03 0.02 0.00 0.03 6 6 0.00 0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 7 1 0.11 0.18 0.02 0.00 0.10 0.06 -0.03 -0.05 -0.01 8 1 0.14 -0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 -0.26 9 1 0.07 0.23 0.05 -0.02 0.24 0.15 -0.09 -0.17 -0.09 10 6 -0.03 0.03 -0.04 0.00 0.01 -0.03 0.01 0.00 0.01 11 6 -0.02 0.04 -0.04 -0.01 0.01 -0.02 0.00 0.01 0.00 12 1 -0.20 -0.34 -0.24 -0.24 -0.10 0.03 -0.07 -0.20 -0.07 13 1 0.28 -0.01 0.47 0.31 -0.05 0.52 0.28 -0.05 0.56 14 1 -0.15 -0.16 -0.08 -0.09 -0.07 -0.02 0.00 -0.01 0.00 15 1 0.01 -0.08 0.05 -0.03 0.00 0.03 -0.01 0.04 -0.03 16 1 0.07 -0.02 0.07 0.01 -0.01 0.00 0.03 0.00 0.03 17 16 0.01 -0.03 0.00 -0.12 0.32 -0.03 0.01 -0.01 0.00 18 8 0.00 0.01 -0.01 0.12 -0.15 0.13 -0.01 0.01 -0.01 19 8 -0.01 0.04 0.01 0.10 -0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9572 1305.8668 1328.8569 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6711 15.7648 19.1420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.04 0.02 -0.02 -0.01 -0.03 2 6 -0.03 0.01 -0.02 -0.05 -0.05 -0.05 -0.02 0.03 -0.02 3 6 0.08 0.00 0.08 0.03 -0.02 0.04 0.06 0.03 0.05 4 6 -0.01 -0.11 0.06 0.02 -0.04 0.04 0.02 0.08 -0.02 5 6 -0.01 0.02 -0.04 0.02 0.09 0.00 0.01 -0.01 0.04 6 6 0.00 0.02 -0.01 0.02 -0.01 0.05 0.01 -0.04 0.01 7 1 0.08 0.13 0.02 0.24 0.31 0.09 -0.25 -0.32 -0.11 8 1 -0.02 0.04 -0.02 -0.13 0.39 -0.15 -0.02 -0.01 -0.03 9 1 -0.30 -0.56 -0.27 0.05 0.17 0.06 -0.09 -0.11 -0.08 10 6 -0.02 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.03 -0.02 11 6 -0.01 0.03 -0.03 0.00 0.01 0.00 0.02 0.00 0.02 12 1 0.25 0.55 0.21 -0.07 -0.14 -0.10 -0.06 -0.16 -0.04 13 1 0.02 0.02 0.02 -0.19 0.01 -0.40 -0.02 -0.03 -0.02 14 1 -0.11 -0.11 -0.05 -0.24 -0.30 -0.09 -0.25 -0.34 -0.09 15 1 0.01 -0.08 0.06 -0.06 0.26 -0.19 0.10 -0.41 0.31 16 1 0.07 -0.02 0.08 -0.19 0.07 -0.23 -0.32 0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5234 1371.1364 1433.9783 Red. masses -- 1.3759 2.4257 4.2648 Frc consts -- 1.4655 2.6868 5.1669 IR Inten -- 4.7666 26.3485 10.1623 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.02 0.00 -0.04 -0.11 -0.02 -0.19 2 6 -0.05 -0.03 -0.04 -0.04 0.04 -0.04 0.11 0.25 0.11 3 6 0.05 0.03 0.04 0.15 -0.03 0.17 -0.09 0.00 -0.09 4 6 -0.03 -0.06 0.00 -0.02 0.19 -0.12 0.00 -0.12 0.05 5 6 0.02 0.08 -0.01 0.01 -0.03 0.06 0.12 0.23 0.12 6 6 0.02 0.00 0.05 0.01 -0.05 0.02 0.04 -0.21 0.04 7 1 -0.24 -0.27 -0.11 0.31 0.36 0.13 0.01 0.01 0.01 8 1 -0.09 0.26 -0.11 -0.03 0.00 -0.04 0.05 -0.47 0.03 9 1 0.05 0.13 0.04 -0.22 -0.33 -0.18 -0.17 -0.31 -0.20 10 6 0.01 0.05 -0.02 -0.04 -0.07 -0.01 -0.01 -0.03 0.01 11 6 -0.04 -0.01 -0.04 -0.05 -0.06 -0.02 -0.02 0.00 -0.02 12 1 -0.08 -0.13 -0.09 -0.17 -0.35 -0.10 -0.09 -0.31 -0.10 13 1 -0.13 0.02 -0.27 0.00 -0.04 0.03 -0.19 -0.15 -0.34 14 1 0.23 0.33 0.07 0.26 0.36 0.07 0.00 0.01 0.00 15 1 0.10 -0.34 0.27 -0.07 0.15 -0.14 -0.04 0.07 -0.08 16 1 0.29 -0.12 0.36 0.08 -0.07 0.12 0.06 -0.04 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2216 1600.3821 1761.1589 Red. masses -- 9.7047 8.6316 9.9170 Frc consts -- 12.7150 13.0254 18.1230 IR Inten -- 233.3458 50.8454 3.2575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 -0.25 -0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 -0.05 -0.43 -0.05 -0.04 -0.05 -0.03 3 6 -0.02 0.02 -0.07 0.02 -0.01 0.03 0.15 0.63 -0.15 4 6 0.03 0.01 0.01 0.01 -0.03 0.02 0.17 0.01 0.17 5 6 -0.21 -0.11 -0.22 0.16 0.22 0.26 0.01 -0.01 0.01 6 6 0.26 -0.06 0.51 -0.13 -0.21 -0.28 -0.01 0.00 -0.02 7 1 -0.01 -0.05 -0.01 -0.03 0.00 -0.03 0.11 -0.15 0.19 8 1 0.06 0.01 -0.09 0.18 -0.20 0.21 0.00 0.00 -0.03 9 1 0.07 -0.28 -0.12 0.13 -0.02 0.12 0.06 0.12 0.03 10 6 0.01 -0.01 0.02 0.02 0.06 -0.01 -0.13 -0.49 0.11 11 6 0.02 0.02 0.02 -0.04 -0.02 -0.03 -0.12 -0.05 -0.10 12 1 -0.09 -0.15 -0.24 -0.01 -0.16 0.07 0.04 0.02 0.04 13 1 0.07 0.00 -0.07 0.13 -0.15 0.28 0.01 -0.01 0.00 14 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.06 0.02 -0.07 15 1 -0.01 0.07 -0.01 0.05 0.00 0.04 -0.19 -0.14 -0.14 16 1 -0.02 0.03 -0.03 -0.01 -0.04 0.03 -0.03 -0.08 0.01 17 16 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6374 2723.0425 2728.1412 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0448 4.7818 4.8015 IR Inten -- 3.6699 37.0336 40.8723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.10 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.02 -0.08 -0.03 0.04 -0.05 0.26 -0.40 0.47 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 9 1 -0.04 -0.01 -0.03 0.01 -0.01 0.01 -0.06 0.07 -0.08 10 6 0.05 0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 11 6 -0.39 -0.18 -0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 12 1 0.07 0.09 0.03 0.04 -0.08 0.13 0.00 0.00 0.00 13 1 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 -0.11 0.17 -0.20 -0.30 0.32 -0.48 -0.03 0.04 -0.05 15 1 0.07 0.05 0.05 -0.05 -0.04 -0.04 0.50 0.40 0.33 16 1 -0.09 -0.27 0.03 0.31 0.65 -0.02 0.03 0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1230 2743.3527 2753.0360 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1790 23.7563 127.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.01 -0.01 0.02 -0.02 0.04 -0.04 0.00 0.00 0.00 8 1 -0.02 -0.02 -0.02 0.39 0.37 0.61 0.25 0.25 0.40 9 1 0.05 -0.06 0.07 -0.28 0.30 -0.36 0.41 -0.45 0.53 10 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 -0.49 0.80 0.03 -0.05 0.09 -0.01 0.02 -0.03 13 1 0.01 0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.23 -0.01 14 1 0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 0.01 -0.05 -0.04 -0.03 0.07 0.06 0.05 16 1 -0.06 -0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0420 2779.5126 2788.2659 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3728 220.5254 122.7435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.01 -0.01 0.15 -0.18 0.24 0.28 -0.35 0.47 8 1 0.10 0.10 0.16 -0.01 -0.01 -0.01 0.02 0.02 0.04 9 1 0.05 -0.06 0.07 0.00 0.00 0.00 0.03 -0.04 0.05 10 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.05 -0.01 11 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.02 0.01 0.02 12 1 -0.04 0.07 -0.11 0.01 -0.02 0.04 -0.01 0.02 -0.03 13 1 0.05 0.94 0.03 -0.01 -0.13 0.00 0.00 0.08 0.00 14 1 0.05 -0.07 0.09 0.28 -0.35 0.47 -0.14 0.18 -0.24 15 1 0.02 0.02 0.01 -0.22 -0.16 -0.16 -0.43 -0.30 -0.30 16 1 0.04 0.11 -0.01 0.23 0.54 -0.04 -0.12 -0.28 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.094191638.191881927.21499 X 0.99026 0.11581 0.07725 Y -0.11430 0.99316 -0.02377 Z -0.07947 0.01471 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29549 1.10167 0.93645 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37002 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.44 211.04 260.77 319.66 (Kelvin) 363.74 426.70 471.73 481.98 577.62 615.02 655.10 706.40 791.46 858.68 868.64 1037.30 1121.25 1184.99 1209.64 1231.75 1319.07 1362.74 1366.69 1410.76 1423.51 1479.87 1495.77 1638.22 1649.10 1680.58 1701.60 1789.77 1878.85 1911.93 1934.47 1972.76 2063.17 2145.53 2302.59 2533.91 2543.23 3917.85 3925.18 3936.67 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115958D-43 -43.935700 -101.165689 Total V=0 0.276612D+17 16.441871 37.858808 Vib (Bot) 0.180427D-57 -57.743699 -132.959780 Vib (Bot) 1 0.387072D+01 0.587792 1.353441 Vib (Bot) 2 0.210349D+01 0.322941 0.743599 Vib (Bot) 3 0.138369D+01 0.141040 0.324756 Vib (Bot) 4 0.110770D+01 0.044422 0.102286 Vib (Bot) 5 0.889485D+00 -0.050862 -0.117113 Vib (Bot) 6 0.770964D+00 -0.112966 -0.260113 Vib (Bot) 7 0.642491D+00 -0.192133 -0.442402 Vib (Bot) 8 0.570619D+00 -0.243654 -0.561033 Vib (Bot) 9 0.556039D+00 -0.254895 -0.586917 Vib (Bot) 10 0.443489D+00 -0.353117 -0.813082 Vib (Bot) 11 0.408417D+00 -0.388896 -0.895466 Vib (Bot) 12 0.375004D+00 -0.425964 -0.980817 Vib (Bot) 13 0.337419D+00 -0.471831 -1.086430 Vib (Bot) 14 0.285256D+00 -0.544765 -1.254368 Vib (Bot) 15 0.251013D+00 -0.600303 -1.382249 Vib (Bot) 16 0.246377D+00 -0.608400 -1.400893 Vib (V=0) 0.430401D+03 2.633873 6.064717 Vib (V=0) 1 0.440288D+01 0.643737 1.482259 Vib (V=0) 2 0.266210D+01 0.425225 0.979116 Vib (V=0) 3 0.197126D+01 0.294744 0.678673 Vib (V=0) 4 0.171532D+01 0.234345 0.539599 Vib (V=0) 5 0.152038D+01 0.181953 0.418963 Vib (V=0) 6 0.141890D+01 0.151953 0.349885 Vib (V=0) 7 0.131412D+01 0.118636 0.273169 Vib (V=0) 8 0.125869D+01 0.099918 0.230069 Vib (V=0) 9 0.124778D+01 0.096139 0.221368 Vib (V=0) 10 0.116834D+01 0.067570 0.155587 Vib (V=0) 11 0.114560D+01 0.059035 0.135932 Vib (V=0) 12 0.112500D+01 0.051154 0.117785 Vib (V=0) 13 0.110320D+01 0.042655 0.098216 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750731D+06 5.875484 13.528802 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000148 0.000006019 0.000000832 2 6 -0.000003531 -0.000006104 0.000002399 3 6 0.000001773 -0.000001906 0.000000188 4 6 -0.000000655 -0.000000607 0.000000887 5 6 0.000005436 0.000000415 -0.000000435 6 6 -0.000004638 0.000000293 -0.000002302 7 1 0.000000021 -0.000000005 -0.000000037 8 1 0.000000360 -0.000000012 -0.000000146 9 1 0.000000188 -0.000000106 -0.000001038 10 6 0.000000880 0.000000707 -0.000000296 11 6 0.000000040 -0.000000262 -0.000000773 12 1 -0.000002793 -0.000000508 0.000001134 13 1 0.000001567 0.000000137 -0.000000811 14 1 -0.000000121 -0.000000025 0.000000103 15 1 -0.000000221 -0.000000034 0.000000164 16 1 -0.000000003 0.000000057 -0.000000032 17 16 -0.000000324 -0.000000282 -0.000004878 18 8 0.000001913 0.000002273 0.000005452 19 8 -0.000000039 -0.000000051 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006104 RMS 0.000002036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010348 RMS 0.000001650 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 --- -0.07497 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22372 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81659 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 R2 1 -0.76461 0.23252 0.18914 -0.18348 -0.16938 D3 R10 R1 D31 D10 1 -0.16461 0.16226 0.15558 0.15018 0.14113 Angle between quadratic step and forces= 74.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005847 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 2.62151 0.00001 0.00000 0.00001 0.00001 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62415 0.00000 0.00000 0.00010 0.00010 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 A5 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A10 2.01007 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16630 A12 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08646 0.00000 0.00000 0.00001 0.00001 2.08647 A14 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A15 1.63239 0.00000 0.00000 -0.00003 -0.00003 1.63235 A16 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A17 1.67340 0.00000 0.00000 0.00000 0.00000 1.67340 A18 1.66846 0.00000 0.00000 -0.00006 -0.00006 1.66841 A19 2.05872 0.00000 0.00000 0.00001 0.00001 2.05872 A20 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28109 0.00000 0.00000 -0.00001 -0.00001 2.28108 A29 2.09587 -0.00001 0.00000 -0.00004 -0.00004 2.09583 D1 -0.49153 0.00000 0.00000 -0.00002 -0.00002 -0.49156 D2 3.04093 0.00000 0.00000 0.00002 0.00002 3.04095 D3 2.77947 0.00000 0.00000 -0.00003 -0.00003 2.77944 D4 0.02875 0.00000 0.00000 0.00002 0.00002 0.02877 D5 -0.02234 0.00000 0.00000 0.00001 0.00001 -0.02233 D6 -3.00280 0.00000 0.00000 -0.00004 -0.00004 -3.00284 D7 2.99130 0.00000 0.00000 0.00001 0.00001 2.99131 D8 0.01084 0.00000 0.00000 -0.00004 -0.00004 0.01080 D9 0.47618 0.00000 0.00000 0.00007 0.00007 0.47625 D10 -2.64972 0.00000 0.00000 0.00009 0.00009 -2.64963 D11 -3.04038 0.00000 0.00000 0.00002 0.00002 -3.04035 D12 0.11691 0.00000 0.00000 0.00004 0.00004 0.11695 D13 0.01303 0.00000 0.00000 -0.00009 -0.00009 0.01294 D14 -3.11593 0.00000 0.00000 -0.00009 -0.00009 -3.11602 D15 3.13859 0.00000 0.00000 -0.00011 -0.00011 3.13848 D16 0.00963 0.00000 0.00000 -0.00011 -0.00011 0.00952 D17 -0.01984 0.00000 0.00000 -0.00001 -0.00001 -0.01985 D18 3.13209 0.00000 0.00000 -0.00001 -0.00001 3.13208 D19 3.13874 0.00000 0.00000 0.00001 0.00001 3.13875 D20 0.00748 0.00000 0.00000 0.00002 0.00002 0.00750 D21 -0.51203 0.00000 0.00000 0.00008 0.00008 -0.51195 D22 2.92512 0.00000 0.00000 -0.00002 -0.00002 2.92510 D23 1.21228 0.00000 0.00000 0.00006 0.00006 1.21234 D24 2.61741 0.00000 0.00000 0.00007 0.00007 2.61748 D25 -0.22863 0.00000 0.00000 -0.00003 -0.00003 -0.22865 D26 -1.94147 0.00000 0.00000 0.00005 0.00005 -1.94142 D27 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D28 0.00613 0.00000 0.00000 -0.00001 -0.00001 0.00612 D29 0.02152 0.00000 0.00000 0.00001 0.00001 0.02153 D30 -3.12217 0.00000 0.00000 0.00000 0.00000 -3.12218 D31 0.53184 0.00000 0.00000 -0.00003 -0.00003 0.53181 D32 -2.77179 0.00000 0.00000 0.00002 0.00002 -2.77177 D33 -2.91664 0.00000 0.00000 0.00007 0.00007 -2.91657 D34 0.06291 0.00000 0.00000 0.00012 0.00012 0.06303 D35 -1.16880 0.00000 0.00000 0.00000 0.00000 -1.16880 D36 1.81075 0.00000 0.00000 0.00005 0.00005 1.81080 D37 -0.97744 0.00000 0.00000 -0.00006 -0.00006 -0.97750 D38 1.12043 0.00000 0.00000 -0.00006 -0.00006 1.12037 D39 -3.03349 0.00000 0.00000 -0.00006 -0.00006 -3.03355 D40 1.84489 0.00000 0.00000 0.00006 0.00006 1.84495 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-7.460385D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7081 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3791 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6332 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.443 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2525 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2468 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4021 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1683 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1201 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7076 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5452 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2148 -DE/DX = 0.0 ! ! A15 A(4,5,18) 93.5288 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9708 -DE/DX = 0.0 ! ! A17 A(6,5,18) 95.8786 -DE/DX = 0.0 ! ! A18 A(12,5,18) 95.5959 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9557 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4216 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9611 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,15) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,15) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.4153 -DE/DX = 0.0 ! ! A27 A(14,11,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.697 -DE/DX = 0.0 ! ! A29 A(5,18,17) 120.0843 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1628 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2323 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2521 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6472 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2798 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0478 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3889 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6209 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2832 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.8177 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.2008 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.6983 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7467 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5298 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8281 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.5515 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.1369 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 179.4553 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.8366 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.4288 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.3369 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.5973 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) 69.4586 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9665 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.0993 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) -111.238 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5284 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 0.351 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2332 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -178.8874 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4724 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8118 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1113 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.6045 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) -66.9674 -DE/DX = 0.0 ! ! D36 D(18,5,6,13) 103.7484 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) -56.0032 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) 64.1961 -DE/DX = 0.0 ! ! D39 D(12,5,18,17) -173.8062 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) 105.7044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|AT3815|01-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1404595375,1.3045254952,-1.5792362327|C,- 0.2562569229,-0.0728653855,-1.4616152628|C,0.7478920571,-0.8272416606, -0.6797927454|C,1.4131758133,-0.0598484776,0.4062985542|C,0.957441913, 1.3483084461,0.5567157215|C,0.4920653223,2.0423619955,-0.5576467407|H, 0.5497138857,-2.6643610062,-1.7484999321|H,-0.6377010307,1.8342942732, -2.3923283606|H,-0.8239912405,-0.6443550162,-2.1965571235|C,1.03523669 28,-2.1069297582,-0.9610901223|C,2.3679956429,-0.5588621374,1.20307889 55|H,1.2624554116,1.8778604544,1.4613604159|H,0.4765880238,3.126578235 5,-0.5732347726|H,2.8398177336,0.0057216542,1.9945169164|H,1.766472637 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 13:36:41 2017.