Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7668. 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 16-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xy lylene_endo_bringbondscloser.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 0.14295 -1.71187 0.97406 C -1.02299 0.82147 0.20664 C 0.39791 -0.51166 1.73599 H 0.60907 -2.63792 1.29563 H 1.02863 -0.59893 2.62178 S 1.33223 0.36887 -0.513 O 0.92754 -0.84641 -1.15251 O 2.55463 0.84563 0.01197 C -1.4025 -0.44086 -0.48431 C -2.46457 -0.5461 -1.29605 H -3.13847 0.27101 -1.50878 H -2.7378 -1.46184 -1.80015 C -1.5242 2.01836 -0.13986 H -2.23175 2.16164 -0.94195 H -1.26648 2.93762 0.36341 C -0.06171 0.69153 1.31326 H 0.19882 1.60979 1.83852 C -0.55614 -1.6266 -0.19353 H -0.67447 -2.48756 -0.85469 Add virtual bond connecting atoms C18 and O7 Dist= 3.65D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4443 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.3636 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.4883 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3431 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4716 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0909 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.3556 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4317 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.4132 calculate D2E/DX2 analytically ! ! R11 R(7,18) 1.9312 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3409 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.4856 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0803 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0804 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0791 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0792 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.092 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 118.4806 calculate D2E/DX2 analytically ! ! A2 A(3,1,18) 119.3576 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 121.8156 calculate D2E/DX2 analytically ! ! A4 A(9,2,13) 122.7476 calculate D2E/DX2 analytically ! ! A5 A(9,2,16) 116.1556 calculate D2E/DX2 analytically ! ! A6 A(13,2,16) 121.0956 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 117.6414 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 120.8778 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 121.3488 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 134.1717 calculate D2E/DX2 analytically ! ! A11 A(6,7,18) 109.7724 calculate D2E/DX2 analytically ! ! A12 A(2,9,10) 123.34 calculate D2E/DX2 analytically ! ! A13 A(2,9,18) 116.1584 calculate D2E/DX2 analytically ! ! A14 A(10,9,18) 120.4714 calculate D2E/DX2 analytically ! ! A15 A(9,10,11) 123.637 calculate D2E/DX2 analytically ! ! A16 A(9,10,12) 123.3172 calculate D2E/DX2 analytically ! ! A17 A(11,10,12) 113.0446 calculate D2E/DX2 analytically ! ! A18 A(2,13,14) 123.6947 calculate D2E/DX2 analytically ! ! A19 A(2,13,15) 123.3427 calculate D2E/DX2 analytically ! ! A20 A(14,13,15) 112.9602 calculate D2E/DX2 analytically ! ! A21 A(2,16,3) 122.3 calculate D2E/DX2 analytically ! ! A22 A(2,16,17) 116.3811 calculate D2E/DX2 analytically ! ! A23 A(3,16,17) 121.1087 calculate D2E/DX2 analytically ! ! A24 A(1,18,7) 93.2438 calculate D2E/DX2 analytically ! ! A25 A(1,18,9) 120.6388 calculate D2E/DX2 analytically ! ! A26 A(1,18,19) 121.6492 calculate D2E/DX2 analytically ! ! A27 A(7,18,9) 91.034 calculate D2E/DX2 analytically ! ! A28 A(7,18,19) 95.8036 calculate D2E/DX2 analytically ! ! A29 A(9,18,19) 116.684 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,5) -1.7248 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,16) 174.1547 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,5) -175.0944 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,16) 0.7851 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,7) 74.1878 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,9) -18.9409 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,19) 173.0414 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,7) -98.9527 calculate D2E/DX2 analytically ! ! D9 D(4,1,18,9) 167.9187 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) -0.0991 calculate D2E/DX2 analytically ! ! D11 D(13,2,9,10) -14.8664 calculate D2E/DX2 analytically ! ! D12 D(13,2,9,18) 167.1284 calculate D2E/DX2 analytically ! ! D13 D(16,2,9,10) 164.7388 calculate D2E/DX2 analytically ! ! D14 D(16,2,9,18) -13.2664 calculate D2E/DX2 analytically ! ! D15 D(9,2,13,14) -0.3028 calculate D2E/DX2 analytically ! ! D16 D(9,2,13,15) 179.1042 calculate D2E/DX2 analytically ! ! D17 D(16,2,13,14) -179.8889 calculate D2E/DX2 analytically ! ! D18 D(16,2,13,15) -0.4819 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,3) -3.6739 calculate D2E/DX2 analytically ! ! D20 D(9,2,16,17) -178.4565 calculate D2E/DX2 analytically ! ! D21 D(13,2,16,3) 175.9383 calculate D2E/DX2 analytically ! ! D22 D(13,2,16,17) 1.1557 calculate D2E/DX2 analytically ! ! D23 D(1,3,16,2) 10.6849 calculate D2E/DX2 analytically ! ! D24 D(1,3,16,17) -174.775 calculate D2E/DX2 analytically ! ! D25 D(5,3,16,2) -173.5896 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,17) 0.9505 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,18) 124.3283 calculate D2E/DX2 analytically ! ! D28 D(6,7,18,1) -58.3161 calculate D2E/DX2 analytically ! ! D29 D(6,7,18,9) 62.4509 calculate D2E/DX2 analytically ! ! D30 D(6,7,18,19) 179.406 calculate D2E/DX2 analytically ! ! D31 D(2,9,10,11) -0.6462 calculate D2E/DX2 analytically ! ! D32 D(2,9,10,12) 179.7829 calculate D2E/DX2 analytically ! ! D33 D(18,9,10,11) 177.2763 calculate D2E/DX2 analytically ! ! D34 D(18,9,10,12) -2.2946 calculate D2E/DX2 analytically ! ! D35 D(2,9,18,1) 25.0011 calculate D2E/DX2 analytically ! ! D36 D(2,9,18,7) -69.3844 calculate D2E/DX2 analytically ! ! D37 D(2,9,18,19) -166.4071 calculate D2E/DX2 analytically ! ! D38 D(10,9,18,1) -153.0653 calculate D2E/DX2 analytically ! ! D39 D(10,9,18,7) 112.5491 calculate D2E/DX2 analytically ! ! D40 D(10,9,18,19) 15.5265 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 0.142953 -1.711874 0.974064 2 6 0 -1.022990 0.821466 0.206636 3 6 0 0.397912 -0.511663 1.735992 4 1 0 0.609072 -2.637920 1.295629 5 1 0 1.028626 -0.598932 2.621780 6 16 0 1.332228 0.368872 -0.512999 7 8 0 0.927536 -0.846414 -1.152506 8 8 0 2.554627 0.845629 0.011967 9 6 0 -1.402498 -0.440857 -0.484311 10 6 0 -2.464569 -0.546101 -1.296051 11 1 0 -3.138466 0.271015 -1.508781 12 1 0 -2.737796 -1.461838 -1.800150 13 6 0 -1.524202 2.018359 -0.139861 14 1 0 -2.231750 2.161637 -0.941950 15 1 0 -1.266484 2.937616 0.363411 16 6 0 -0.061709 0.691532 1.313262 17 1 0 0.198822 1.609789 1.838518 18 6 0 -0.556135 -1.626600 -0.193531 19 1 0 -0.674470 -2.487559 -0.854692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.892435 0.000000 3 C 1.444315 2.476918 0.000000 4 H 1.085464 3.977045 2.181623 0.000000 5 H 2.176700 3.472690 1.090888 2.468233 0.000000 6 S 2.820503 2.503951 2.589643 3.582581 3.294793 7 O 2.426292 2.904073 2.955669 3.050292 3.783742 8 O 3.644533 3.582991 3.076674 4.191430 3.350606 9 C 2.476037 1.488252 2.859412 3.470113 3.947550 10 C 3.648509 2.491276 4.169924 4.532084 5.249248 11 H 4.567721 2.778649 4.862829 5.510958 5.931526 12 H 4.007181 3.490161 4.820767 4.708348 5.872308 13 C 4.234958 1.343066 3.689764 5.319062 4.581900 14 H 4.930965 2.139254 4.607931 6.009391 5.563359 15 H 4.896649 2.135874 4.068380 5.955950 4.782775 16 C 2.435837 1.471586 1.355592 3.396396 2.136901 17 H 3.432761 2.185707 2.133239 4.301868 2.486066 18 C 1.363552 2.524107 2.424118 2.144312 3.390213 19 H 2.148073 3.492496 3.430133 2.508778 4.307355 6 7 8 9 10 6 S 0.000000 7 O 1.431665 0.000000 8 O 1.413203 2.620387 0.000000 9 C 2.852230 2.457645 4.190486 0.000000 10 C 3.983217 3.408397 5.370303 1.340893 0.000000 11 H 4.581295 4.231779 5.920656 2.137729 1.080310 12 H 4.644713 3.772645 6.051274 2.134679 1.080437 13 C 3.319523 3.904279 4.246786 2.486202 2.966061 14 H 4.012474 4.367355 5.054823 2.769489 2.740700 15 H 3.757638 4.629320 4.370448 3.485859 4.040483 16 C 2.320000 3.069836 2.926146 2.512228 3.756859 17 H 2.890349 3.938297 3.077344 3.487823 4.644032 18 C 2.765843 1.931218 3.978817 1.485554 2.454618 19 H 3.507534 2.312677 4.721049 2.203678 2.677408 11 12 13 14 15 11 H 0.000000 12 H 1.802280 0.000000 13 C 2.744631 4.042418 0.000000 14 H 2.172069 3.757946 1.079120 0.000000 15 H 3.757683 5.118686 1.079229 1.799402 0.000000 16 C 4.196093 4.635923 2.451718 3.457784 2.720035 17 H 4.912659 5.594508 2.655132 3.734062 2.467020 18 C 3.463995 2.714409 3.771705 4.209342 4.652617 19 H 3.756173 2.490644 4.640725 4.903851 5.591671 16 17 18 19 16 C 0.000000 17 H 1.089480 0.000000 18 C 2.808668 3.895304 0.000000 19 H 3.896424 4.980390 1.091965 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 0.239405 -1.654658 1.047630 2 6 0 -0.911808 0.925383 0.427730 3 6 0 0.729000 -0.448997 1.674306 4 1 0 0.708159 -2.599119 1.305496 5 1 0 1.533719 -0.548793 2.404036 6 16 0 1.193733 0.283431 -0.765739 7 8 0 0.584597 -0.922408 -1.239628 8 8 0 2.528617 0.691601 -0.545228 9 6 0 -1.510672 -0.330940 -0.099438 10 6 0 -2.730497 -0.390175 -0.653072 11 1 0 -3.383983 0.464131 -0.754001 12 1 0 -3.163542 -1.301808 -1.038741 13 6 0 -1.403825 2.141429 0.139671 14 1 0 -2.261399 2.305421 -0.494501 15 1 0 -0.985845 3.057629 0.527749 16 6 0 0.260964 0.767707 1.302550 17 1 0 0.686490 1.683493 1.711487 18 6 0 -0.694383 -1.562060 0.058317 19 1 0 -1.008132 -2.435525 -0.517016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5244003 1.0415585 0.9247541 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 351.2644399215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.190455295202E-01 A.U. after 20 cycles NFock= 19 Conv=0.35D-08 -V/T= 1.0005 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=1.45D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.36D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.15D-04 Max=1.15D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.84D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.39D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.18D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.44D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=6.35D-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 -- -1.18816 -1.12406 -1.08718 -1.02074 -1.00123 Alpha occ. eigenvalues -- -0.91030 -0.84897 -0.77893 -0.74389 -0.72400 Alpha occ. eigenvalues -- -0.63795 -0.61407 -0.60784 -0.58858 -0.55297 Alpha occ. eigenvalues -- -0.54596 -0.53195 -0.52787 -0.51613 -0.49412 Alpha occ. eigenvalues -- -0.47484 -0.45965 -0.45202 -0.43760 -0.43355 Alpha occ. eigenvalues -- -0.40529 -0.37666 -0.33974 -0.31681 Alpha virt. eigenvalues -- -0.03024 -0.01024 0.00910 0.02514 0.04901 Alpha virt. eigenvalues -- 0.08172 0.10855 0.12986 0.13084 0.14351 Alpha virt. eigenvalues -- 0.16033 0.17460 0.18660 0.19256 0.20134 Alpha virt. eigenvalues -- 0.20717 0.20927 0.21202 0.21512 0.21849 Alpha virt. eigenvalues -- 0.21981 0.22846 0.23103 0.29525 0.30354 Alpha virt. eigenvalues -- 0.30814 0.31732 0.34569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.347917 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.928154 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.060724 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829382 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847838 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.827671 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.599375 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.609378 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.003055 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330812 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840218 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841011 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 4.391661 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837059 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837931 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.268256 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828136 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.920510 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.850912 Mulliken charges: 1 1 C -0.347917 2 C 0.071846 3 C -0.060724 4 H 0.170618 5 H 0.152162 6 S 1.172329 7 O -0.599375 8 O -0.609378 9 C -0.003055 10 C -0.330812 11 H 0.159782 12 H 0.158989 13 C -0.391661 14 H 0.162941 15 H 0.162069 16 C -0.268256 17 H 0.171864 18 C 0.079490 19 H 0.149088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.177298 2 C 0.071846 3 C 0.091438 6 S 1.172329 7 O -0.599375 8 O -0.609378 9 C -0.003055 10 C -0.012041 13 C -0.066652 16 C -0.096392 18 C 0.228578 APT charges: 1 1 C -0.347917 2 C 0.071846 3 C -0.060724 4 H 0.170618 5 H 0.152162 6 S 1.172329 7 O -0.599375 8 O -0.609378 9 C -0.003055 10 C -0.330812 11 H 0.159782 12 H 0.158989 13 C -0.391661 14 H 0.162941 15 H 0.162069 16 C -0.268256 17 H 0.171864 18 C 0.079490 19 H 0.149088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.177298 2 C 0.071846 3 C 0.091438 6 S 1.172329 7 O -0.599375 8 O -0.609378 9 C -0.003055 10 C -0.012041 13 C -0.066652 16 C -0.096392 18 C 0.228578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2017 Y= 0.0953 Z= 0.4719 Tot= 2.2537 N-N= 3.512644399215D+02 E-N=-6.303532450464D+02 KE=-3.465543300078D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.864 13.224 101.840 24.748 3.657 58.549 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 0.003104375 0.001933760 0.023876420 2 6 -0.014453475 0.003443552 0.000677374 3 6 -0.002151134 -0.027423739 0.008208089 4 1 -0.000444741 -0.000207168 0.000413044 5 1 0.000077315 -0.000189372 0.000994156 6 16 0.026021298 0.026043582 -0.019299891 7 8 0.004239299 -0.009218333 -0.014580462 8 8 0.009526242 0.001802782 0.003510557 9 6 -0.008825156 -0.000390658 -0.000144072 10 6 0.000599633 0.000133548 0.000794566 11 1 -0.000054450 0.000259049 -0.000309257 12 1 -0.000103240 -0.000214660 -0.000163549 13 6 -0.000895759 0.000111015 0.000397283 14 1 0.000130094 0.000126887 -0.000406270 15 1 -0.000112627 0.000359518 0.000123733 16 6 -0.003323834 0.009993055 -0.002442936 17 1 -0.000311355 0.001716685 0.002103361 18 6 -0.012491927 -0.007427399 -0.003635585 19 1 -0.000530557 -0.000852102 -0.000116562 ------------------------------------------------------------------- Cartesian Forces: Max 0.027423739 RMS 0.008594519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109830084 RMS 0.015546181 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 --- -0.02269 -0.00365 0.00260 0.01068 0.01162 Eigenvalues --- 0.01712 0.01887 0.01966 0.02011 0.02065 Eigenvalues --- 0.02415 0.02873 0.03383 0.04369 0.04443 Eigenvalues --- 0.04750 0.07375 0.08148 0.08536 0.08610 Eigenvalues --- 0.09908 0.10378 0.10719 0.10814 0.10875 Eigenvalues --- 0.11235 0.14024 0.15137 0.15196 0.16786 Eigenvalues --- 0.17778 0.26112 0.26239 0.26557 0.26869 Eigenvalues --- 0.26951 0.27326 0.27981 0.28125 0.28353 Eigenvalues --- 0.37345 0.38435 0.38745 0.40369 0.48254 Eigenvalues --- 0.52491 0.62413 0.67015 0.75400 0.76812 Eigenvalues --- 1.32838 Eigenvectors required to have negative eigenvalues: R11 D6 A11 D19 D35 1 -0.70772 -0.22036 0.20668 -0.20455 0.20312 D23 D27 D38 D21 D9 1 0.20226 -0.17700 0.16227 -0.16195 -0.15147 RFO step: Lambda0=1.636444905D-03 Lambda=-2.17595037D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09284153 RMS(Int)= 0.03982973 Iteration 2 RMS(Cart)= 0.07453993 RMS(Int)= 0.00668195 Iteration 3 RMS(Cart)= 0.00847993 RMS(Int)= 0.00068557 Iteration 4 RMS(Cart)= 0.00023017 RMS(Int)= 0.00066794 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00066794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72936 -0.01080 0.00000 -0.04142 -0.04141 2.68795 R2 2.05123 0.00011 0.00000 0.00208 0.00208 2.05331 R3 2.57674 0.01801 0.00000 0.01866 0.01840 2.59514 R4 2.81239 0.00104 0.00000 -0.00465 -0.00459 2.80780 R5 2.53803 0.00083 0.00000 -0.00278 -0.00278 2.53525 R6 2.78089 0.00985 0.00000 0.00531 0.00571 2.78660 R7 2.06148 0.00087 0.00000 0.00334 0.00334 2.06482 R8 2.56170 0.02005 0.00000 0.03273 0.03297 2.59467 R9 2.70545 0.02663 0.00000 0.04690 0.04690 2.75236 R10 2.67057 0.01015 0.00000 0.01551 0.01551 2.68608 R11 3.64947 0.05317 0.00000 0.11564 0.11564 3.76511 R12 2.53392 -0.00056 0.00000 -0.00137 -0.00137 2.53255 R13 2.80729 0.00799 0.00000 0.00311 0.00266 2.80995 R14 2.04149 0.00029 0.00000 0.00009 0.00009 2.04158 R15 2.04173 0.00028 0.00000 0.00014 0.00014 2.04187 R16 2.03924 0.00023 0.00000 0.00170 0.00170 2.04094 R17 2.03945 0.00034 0.00000 -0.00002 -0.00002 2.03943 R18 2.05882 0.00239 0.00000 0.00327 0.00327 2.06209 R19 2.06351 0.00080 0.00000 -0.00156 -0.00156 2.06196 A1 2.06788 0.00044 0.00000 0.01193 0.01270 2.08058 A2 2.08318 0.00117 0.00000 -0.00480 -0.00631 2.07688 A3 2.12608 -0.00110 0.00000 -0.00786 -0.00715 2.11894 A4 2.14235 0.00175 0.00000 0.00569 0.00597 2.14832 A5 2.02730 -0.00406 0.00000 -0.00973 -0.01043 2.01686 A6 2.11352 0.00230 0.00000 0.00416 0.00443 2.11794 A7 2.05323 0.00061 0.00000 0.01557 0.01579 2.06902 A8 2.10972 -0.00160 0.00000 -0.00901 -0.01021 2.09951 A9 2.11794 0.00117 0.00000 -0.00899 -0.00867 2.10927 A10 2.34174 -0.00478 0.00000 -0.04102 -0.04102 2.30072 A11 1.91589 0.10983 0.00000 0.13006 0.13006 2.04595 A12 2.15269 -0.00203 0.00000 0.00702 0.00765 2.16034 A13 2.02735 0.00304 0.00000 -0.01159 -0.01303 2.01431 A14 2.10262 -0.00112 0.00000 0.00520 0.00582 2.10845 A15 2.15787 0.00005 0.00000 -0.00036 -0.00036 2.15751 A16 2.15229 0.00003 0.00000 0.00053 0.00053 2.15282 A17 1.97300 -0.00007 0.00000 -0.00016 -0.00016 1.97284 A18 2.15888 -0.00005 0.00000 -0.00367 -0.00367 2.15521 A19 2.15274 0.00020 0.00000 0.00395 0.00395 2.15669 A20 1.97153 -0.00015 0.00000 -0.00028 -0.00028 1.97124 A21 2.13454 0.00186 0.00000 -0.00098 -0.00313 2.13141 A22 2.03123 -0.00085 0.00000 0.00219 0.00060 2.03183 A23 2.11375 -0.00131 0.00000 -0.00984 -0.01116 2.10258 A24 1.62741 0.02171 0.00000 0.09874 0.09843 1.72584 A25 2.10554 -0.00316 0.00000 -0.00367 -0.00391 2.10163 A26 2.12318 0.00011 0.00000 -0.00708 -0.00789 2.11529 A27 1.58884 0.01642 0.00000 -0.09053 -0.09016 1.49868 A28 1.67209 -0.02524 0.00000 0.01823 0.01794 1.69003 A29 2.03652 0.00033 0.00000 0.00441 0.00490 2.04142 D1 -0.03010 0.00510 0.00000 -0.02233 -0.02195 -0.05205 D2 3.03957 0.00774 0.00000 -0.06047 -0.06047 2.97910 D3 -3.05597 0.00022 0.00000 -0.01492 -0.01445 -3.07042 D4 0.01370 0.00286 0.00000 -0.05306 -0.05298 -0.03927 D5 1.29482 0.02491 0.00000 -0.09888 -0.09892 1.19590 D6 -0.33058 -0.00689 0.00000 -0.05191 -0.05150 -0.38209 D7 3.02014 0.00877 0.00000 -0.01591 -0.01581 3.00433 D8 -1.72705 0.01974 0.00000 -0.09258 -0.09262 -1.81967 D9 2.93073 -0.01206 0.00000 -0.04560 -0.04520 2.88553 D10 -0.00173 0.00360 0.00000 -0.00960 -0.00951 -0.01124 D11 -0.25947 -0.00457 0.00000 -0.02259 -0.02223 -0.28169 D12 2.91694 -0.00096 0.00000 -0.04367 -0.04306 2.87388 D13 2.87523 -0.00675 0.00000 -0.00394 -0.00365 2.87158 D14 -0.23154 -0.00314 0.00000 -0.02502 -0.02449 -0.25603 D15 -0.00528 -0.00147 0.00000 0.00650 0.00654 0.00126 D16 3.12596 -0.00125 0.00000 0.00594 0.00597 3.13193 D17 -3.13965 0.00083 0.00000 -0.01298 -0.01302 3.13051 D18 -0.00841 0.00105 0.00000 -0.01355 -0.01359 -0.02200 D19 -0.06412 -0.00195 0.00000 -0.07433 -0.07383 -0.13796 D20 -3.11465 0.00188 0.00000 0.03298 0.03356 -3.08109 D21 3.07070 -0.00409 0.00000 -0.05601 -0.05561 3.01510 D22 0.02017 -0.00026 0.00000 0.05129 0.05179 0.07196 D23 0.18649 0.00227 0.00000 0.11823 0.11818 0.30467 D24 -3.05040 -0.00170 0.00000 0.00658 0.00715 -3.04325 D25 -3.02971 0.00498 0.00000 0.07968 0.07977 -2.94994 D26 0.01659 0.00102 0.00000 -0.03197 -0.03126 -0.01467 D27 2.16994 -0.00045 0.00000 -0.44972 -0.44972 1.72022 D28 -1.01781 0.00106 0.00000 0.36345 0.36673 -0.65108 D29 1.08997 0.00034 0.00000 0.35823 0.35617 1.44614 D30 3.13122 0.00087 0.00000 0.35282 0.35161 -2.80035 D31 -0.01128 0.00208 0.00000 -0.00556 -0.00552 -0.01680 D32 3.13780 0.00183 0.00000 -0.00832 -0.00828 3.12952 D33 3.09405 -0.00160 0.00000 0.01608 0.01603 3.11009 D34 -0.04005 -0.00185 0.00000 0.01331 0.01327 -0.02678 D35 0.43635 0.00771 0.00000 0.08909 0.08912 0.52548 D36 -1.21099 -0.02714 0.00000 0.02829 0.02811 -1.18288 D37 -2.90435 -0.00720 0.00000 0.05353 0.05346 -2.85089 D38 -2.67149 0.01123 0.00000 0.06860 0.06891 -2.60258 D39 1.96435 -0.02362 0.00000 0.00781 0.00789 1.97224 D40 0.27099 -0.00368 0.00000 0.03305 0.03325 0.30424 Item Value Threshold Converged? Maximum Force 0.109830 0.000450 NO RMS Force 0.015546 0.000300 NO Maximum Displacement 0.741411 0.001800 NO RMS Displacement 0.141472 0.001200 NO Predicted change in Energy=-1.388525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145473 -1.686596 0.981781 2 6 0 -1.067805 0.827820 0.200342 3 6 0 0.349966 -0.509687 1.753984 4 1 0 0.620929 -2.613232 1.291470 5 1 0 0.942623 -0.582034 2.669091 6 16 0 1.581165 0.459815 -0.533444 7 8 0 0.833917 -0.566134 -1.247863 8 8 0 2.875121 0.453291 0.054815 9 6 0 -1.433884 -0.443522 -0.475938 10 6 0 -2.509877 -0.586371 -1.261993 11 1 0 -3.214790 0.207742 -1.461130 12 1 0 -2.763653 -1.511529 -1.759172 13 6 0 -1.581916 2.017079 -0.147841 14 1 0 -2.300926 2.145507 -0.943435 15 1 0 -1.328118 2.943834 0.343508 16 6 0 -0.077464 0.708458 1.286363 17 1 0 0.157988 1.623995 1.831424 18 6 0 -0.525447 -1.590898 -0.212636 19 1 0 -0.592600 -2.441384 -0.892897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.899134 0.000000 3 C 1.422403 2.492549 0.000000 4 H 1.086564 3.985376 2.170770 0.000000 5 H 2.168530 3.481987 1.092657 2.475297 0.000000 6 S 2.994027 2.773250 2.772745 3.700809 3.427743 7 O 2.588572 2.767120 3.041131 3.268668 3.918495 8 O 3.590176 3.963347 3.192320 4.001782 3.411874 9 C 2.482850 1.485826 2.856405 3.471834 3.944387 10 C 3.646354 2.493577 4.157006 4.519987 5.231941 11 H 4.565928 2.784695 4.853776 5.499767 5.913253 12 H 4.000810 3.491153 4.800060 4.687809 5.848928 13 C 4.239944 1.341596 3.705895 5.325779 4.589532 14 H 4.937239 2.136612 4.620968 6.014784 5.568701 15 H 4.900994 2.136768 4.090503 5.964763 4.795451 16 C 2.424614 1.474606 1.373041 3.394319 2.148927 17 H 3.417903 2.190181 2.143700 4.296505 2.486745 18 C 1.373289 2.512946 2.408933 2.149809 3.387830 19 H 2.151481 3.479753 3.409671 2.504723 4.301378 6 7 8 9 10 6 S 0.000000 7 O 1.456484 0.000000 8 O 1.421412 2.627301 0.000000 9 C 3.147991 2.398713 4.433227 0.000000 10 C 4.285080 3.343885 5.640309 1.340167 0.000000 11 H 4.891352 4.127516 6.280557 2.136907 1.080357 12 H 4.926058 3.754693 6.240740 2.134388 1.080513 13 C 3.546667 3.703956 4.727757 2.486789 2.979999 14 H 4.252091 4.156069 5.536385 2.770087 2.758313 15 H 3.924707 4.418906 4.894218 3.486669 4.054200 16 C 2.474788 2.979514 3.209296 2.504523 3.753309 17 H 2.995555 3.838691 3.451043 3.483188 4.644615 18 C 2.957390 1.992413 3.976695 1.486963 2.459306 19 H 3.642995 2.382753 4.615451 2.207502 2.693187 11 12 13 14 15 11 H 0.000000 12 H 1.802289 0.000000 13 C 2.768520 4.055116 0.000000 14 H 2.204107 3.775375 1.080017 0.000000 15 H 3.781859 5.131500 1.079219 1.799974 0.000000 16 C 4.200267 4.628092 2.456177 3.461342 2.729472 17 H 4.921617 5.591053 2.664446 3.744072 2.482817 18 C 3.467911 2.721698 3.760030 4.200847 4.638682 19 H 3.770495 2.515658 4.627283 4.894946 5.574070 16 17 18 19 16 C 0.000000 17 H 1.091209 0.000000 18 C 2.781137 3.870504 0.000000 19 H 3.864717 4.951021 1.091141 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 0.200781 -1.675877 1.005340 2 6 0 -1.057815 0.872920 0.435650 3 6 0 0.564187 -0.507407 1.730491 4 1 0 0.696175 -2.616020 1.231918 5 1 0 1.300141 -0.598684 2.532948 6 16 0 1.418976 0.435760 -0.732817 7 8 0 0.534579 -0.567312 -1.309907 8 8 0 2.792783 0.392361 -0.370625 9 6 0 -1.566876 -0.385884 -0.167629 10 6 0 -2.763242 -0.497064 -0.761259 11 1 0 -3.469745 0.316455 -0.840073 12 1 0 -3.122100 -1.413425 -1.207366 13 6 0 -1.590631 2.076757 0.177263 14 1 0 -2.429460 2.227129 -0.486206 15 1 0 -1.232687 2.994732 0.617618 16 6 0 0.097478 0.723343 1.339745 17 1 0 0.446074 1.630428 1.836148 18 6 0 -0.658639 -1.558246 -0.059312 19 1 0 -0.862369 -2.404423 -0.717392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5608454 0.9333416 0.8646688 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4963151648 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999192 -0.027647 0.028312 -0.007046 Ang= -4.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762740110162E-02 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001669572 -0.006112543 -0.002668581 2 6 -0.000546978 0.000755284 0.002134358 3 6 0.000066359 0.007776589 0.001972916 4 1 -0.000319396 -0.000098001 0.000029938 5 1 -0.000348884 0.000232618 -0.000097043 6 16 -0.000918127 0.000928536 -0.008796947 7 8 0.016485098 0.005836299 -0.000310184 8 8 -0.001307580 -0.000856119 0.000522342 9 6 -0.002180776 -0.001328052 -0.000545865 10 6 -0.000291790 -0.000198547 0.000180609 11 1 0.000003763 0.000020816 0.000066821 12 1 0.000003680 0.000059295 -0.000020456 13 6 -0.001095692 0.000864134 0.000126446 14 1 0.000076405 0.000027994 0.000146186 15 1 0.000016055 -0.000107623 -0.000057450 16 6 0.001702970 -0.002505436 0.003418329 17 1 0.000149269 -0.000358407 -0.000462670 18 6 -0.010534570 -0.005582366 0.005333644 19 1 0.000709766 0.000645531 -0.000972395 ------------------------------------------------------------------- Cartesian Forces: Max 0.016485098 RMS 0.003523758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017228335 RMS 0.002922634 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 --- -0.02030 0.00234 0.00977 0.01082 0.01145 Eigenvalues --- 0.01711 0.01887 0.01966 0.02002 0.02071 Eigenvalues --- 0.02414 0.02874 0.03385 0.04256 0.04438 Eigenvalues --- 0.04624 0.07376 0.08119 0.08536 0.08609 Eigenvalues --- 0.09930 0.10362 0.10711 0.10812 0.10872 Eigenvalues --- 0.11187 0.14001 0.15109 0.15185 0.16777 Eigenvalues --- 0.17772 0.26097 0.26236 0.26548 0.26869 Eigenvalues --- 0.26951 0.27324 0.27980 0.28125 0.28346 Eigenvalues --- 0.37400 0.38410 0.38884 0.40371 0.48277 Eigenvalues --- 0.52504 0.62365 0.67006 0.75400 0.76813 Eigenvalues --- 1.32756 Eigenvectors required to have negative eigenvalues: R11 D6 D19 A11 D35 1 0.72647 0.22709 0.20129 -0.19283 -0.18344 D23 D21 D38 D9 D29 1 -0.17212 0.16074 -0.14992 0.14752 0.14252 RFO step: Lambda0=3.766373505D-03 Lambda=-5.55356054D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09042567 RMS(Int)= 0.00645809 Iteration 2 RMS(Cart)= 0.01187127 RMS(Int)= 0.00095426 Iteration 3 RMS(Cart)= 0.00016017 RMS(Int)= 0.00094234 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00094234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68795 0.00594 0.00000 -0.01603 -0.01589 2.67206 R2 2.05331 -0.00005 0.00000 -0.00041 -0.00041 2.05290 R3 2.59514 0.00022 0.00000 0.02114 0.02121 2.61635 R4 2.80780 0.00320 0.00000 0.00006 -0.00009 2.80772 R5 2.53525 0.00102 0.00000 0.00052 0.00052 2.53577 R6 2.78660 0.00161 0.00000 -0.00080 -0.00088 2.78573 R7 2.06482 -0.00029 0.00000 -0.00038 -0.00038 2.06444 R8 2.59467 -0.00375 0.00000 0.01215 0.01222 2.60689 R9 2.75236 -0.00515 0.00000 0.02341 0.02341 2.77576 R10 2.68608 -0.00097 0.00000 0.01272 0.01272 2.69880 R11 3.76511 0.01723 0.00000 -0.10139 -0.10139 3.66372 R12 2.53255 0.00011 0.00000 -0.00020 -0.00020 2.53235 R13 2.80995 0.00159 0.00000 0.00380 0.00376 2.81371 R14 2.04158 0.00000 0.00000 0.00130 0.00130 2.04288 R15 2.04187 -0.00004 0.00000 0.00023 0.00023 2.04210 R16 2.04094 -0.00016 0.00000 -0.00148 -0.00148 2.03945 R17 2.03943 -0.00011 0.00000 -0.00024 -0.00024 2.03919 R18 2.06209 -0.00050 0.00000 0.00009 0.00009 2.06218 R19 2.06196 0.00006 0.00000 -0.00117 -0.00117 2.06079 A1 2.08058 -0.00001 0.00000 0.01255 0.01326 2.09384 A2 2.07688 0.00063 0.00000 -0.00690 -0.00994 2.06694 A3 2.11894 -0.00058 0.00000 -0.01202 -0.01123 2.10771 A4 2.14832 -0.00034 0.00000 0.00120 0.00269 2.15101 A5 2.01686 0.00072 0.00000 -0.00559 -0.00859 2.00827 A6 2.11794 -0.00037 0.00000 0.00432 0.00581 2.12375 A7 2.06902 0.00001 0.00000 0.00801 0.00919 2.07821 A8 2.09951 0.00042 0.00000 -0.00531 -0.00794 2.09156 A9 2.10927 -0.00034 0.00000 -0.00520 -0.00404 2.10523 A10 2.30072 -0.00134 0.00000 -0.06139 -0.06139 2.23933 A11 2.04595 0.01402 0.00000 0.06117 0.06117 2.10711 A12 2.16034 -0.00011 0.00000 0.00231 0.00370 2.16404 A13 2.01431 0.00005 0.00000 0.00247 -0.00037 2.01395 A14 2.10845 0.00005 0.00000 -0.00491 -0.00351 2.10494 A15 2.15751 -0.00009 0.00000 -0.00182 -0.00183 2.15569 A16 2.15282 0.00008 0.00000 0.00199 0.00199 2.15481 A17 1.97284 0.00002 0.00000 -0.00018 -0.00018 1.97266 A18 2.15521 0.00009 0.00000 0.00264 0.00263 2.15784 A19 2.15669 -0.00007 0.00000 -0.00240 -0.00240 2.15428 A20 1.97124 -0.00002 0.00000 -0.00027 -0.00028 1.97097 A21 2.13141 -0.00055 0.00000 -0.01362 -0.01781 2.11361 A22 2.03183 0.00025 0.00000 0.00168 0.00143 2.03326 A23 2.10258 0.00019 0.00000 -0.00572 -0.00592 2.09667 A24 1.72584 0.00061 0.00000 -0.03439 -0.03346 1.69239 A25 2.10163 -0.00179 0.00000 -0.02991 -0.03206 2.06957 A26 2.11529 0.00006 0.00000 0.00628 0.00658 2.12187 A27 1.49868 0.00535 0.00000 0.09691 0.09704 1.59572 A28 1.69003 -0.00415 0.00000 0.00117 0.00053 1.69056 A29 2.04142 0.00133 0.00000 0.00913 0.00879 2.05022 D1 -0.05205 0.00069 0.00000 0.01665 0.01643 -0.03562 D2 2.97910 0.00167 0.00000 -0.00915 -0.00936 2.96974 D3 -3.07042 0.00038 0.00000 0.07496 0.07516 -2.99527 D4 -0.03927 0.00136 0.00000 0.04915 0.04936 0.01009 D5 1.19590 0.00458 0.00000 -0.05237 -0.05211 1.14379 D6 -0.38209 -0.00176 0.00000 -0.14078 -0.14022 -0.52230 D7 3.00433 -0.00001 0.00000 -0.07176 -0.07164 2.93269 D8 -1.81967 0.00422 0.00000 0.00546 0.00531 -1.81436 D9 2.88553 -0.00212 0.00000 -0.08295 -0.08280 2.80273 D10 -0.01124 -0.00037 0.00000 -0.01393 -0.01422 -0.02546 D11 -0.28169 -0.00051 0.00000 0.05657 0.05655 -0.22515 D12 2.87388 0.00029 0.00000 0.06666 0.06687 2.94075 D13 2.87158 -0.00077 0.00000 0.06375 0.06363 2.93521 D14 -0.25603 0.00002 0.00000 0.07385 0.07395 -0.18208 D15 0.00126 -0.00011 0.00000 0.00713 0.00711 0.00837 D16 3.13193 -0.00011 0.00000 0.00222 0.00221 3.13414 D17 3.13051 0.00017 0.00000 -0.00053 -0.00052 3.12999 D18 -0.02200 0.00017 0.00000 -0.00543 -0.00542 -0.02742 D19 -0.13796 -0.00084 0.00000 -0.17268 -0.17237 -0.31033 D20 -3.08109 -0.00027 0.00000 -0.07241 -0.07230 3.12980 D21 3.01510 -0.00110 0.00000 -0.16561 -0.16539 2.84971 D22 0.07196 -0.00053 0.00000 -0.06534 -0.06532 0.00664 D23 0.30467 -0.00002 0.00000 0.11551 0.11495 0.41962 D24 -3.04325 -0.00061 0.00000 0.01204 0.01203 -3.03122 D25 -2.94994 0.00101 0.00000 0.08994 0.08959 -2.86035 D26 -0.01467 0.00042 0.00000 -0.01353 -0.01333 -0.02800 D27 1.72022 -0.00247 0.00000 0.04160 0.04160 1.76181 D28 -0.65108 -0.00278 0.00000 -0.21505 -0.21386 -0.86494 D29 1.44614 -0.00384 0.00000 -0.23212 -0.23380 1.21234 D30 -2.80035 -0.00189 0.00000 -0.21347 -0.21297 -3.01332 D31 -0.01680 0.00038 0.00000 0.00011 0.00024 -0.01656 D32 3.12952 0.00039 0.00000 0.00358 0.00371 3.13323 D33 3.11009 -0.00046 0.00000 -0.01045 -0.01057 3.09952 D34 -0.02678 -0.00045 0.00000 -0.00697 -0.00710 -0.03388 D35 0.52548 0.00064 0.00000 0.07567 0.07467 0.60015 D36 -1.18288 -0.00317 0.00000 0.05934 0.05990 -1.12298 D37 -2.85089 -0.00119 0.00000 0.00939 0.00891 -2.84198 D38 -2.60258 0.00141 0.00000 0.08538 0.08455 -2.51803 D39 1.97224 -0.00241 0.00000 0.06905 0.06979 2.04203 D40 0.30424 -0.00042 0.00000 0.01910 0.01880 0.32303 Item Value Threshold Converged? Maximum Force 0.017228 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.308468 0.001800 NO RMS Displacement 0.090443 0.001200 NO Predicted change in Energy=-1.136458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083848 -1.698144 0.994164 2 6 0 -1.051721 0.831440 0.173963 3 6 0 0.359524 -0.513614 1.715464 4 1 0 0.489637 -2.646996 1.333518 5 1 0 0.953968 -0.575152 2.629961 6 16 0 1.582054 0.495922 -0.534550 7 8 0 0.950988 -0.684986 -1.138530 8 8 0 2.812746 0.570727 0.186146 9 6 0 -1.426517 -0.437838 -0.501319 10 6 0 -2.515404 -0.585172 -1.268381 11 1 0 -3.227870 0.206910 -1.451843 12 1 0 -2.775923 -1.510650 -1.761729 13 6 0 -1.619516 2.012897 -0.113072 14 1 0 -2.397918 2.138735 -0.849955 15 1 0 -1.354375 2.935365 0.380077 16 6 0 0.019490 0.711204 1.179521 17 1 0 0.321222 1.631752 1.681906 18 6 0 -0.515739 -1.588388 -0.248947 19 1 0 -0.577792 -2.437858 -0.929967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.891546 0.000000 3 C 1.413995 2.485358 0.000000 4 H 1.086346 3.977420 2.171205 0.000000 5 H 2.166576 3.468892 1.092454 2.487752 0.000000 6 S 3.065210 2.747969 2.752508 3.815886 3.399385 7 O 2.515313 2.834260 2.919670 3.189568 3.770092 8 O 3.639718 3.873270 3.087540 4.131227 3.277243 9 C 2.471040 1.485780 2.847773 3.452340 3.935794 10 C 3.621315 2.495899 4.144111 4.477864 5.218593 11 H 4.536480 2.787276 4.839461 5.451868 5.895805 12 H 3.975976 3.493588 4.787063 4.640658 5.837309 13 C 4.230750 1.341872 3.693697 5.315614 4.565638 14 H 4.927634 2.137680 4.606497 6.000729 5.541673 15 H 4.890295 2.135552 4.076293 5.955853 4.765937 16 C 2.417324 1.474143 1.379506 3.394446 2.152147 17 H 3.408451 2.190745 2.145970 4.296210 2.483868 18 C 1.384513 2.514298 2.404191 2.153050 3.387447 19 H 2.164999 3.483042 3.402878 2.511275 4.299889 6 7 8 9 10 6 S 0.000000 7 O 1.468871 0.000000 8 O 1.428145 2.607244 0.000000 9 C 3.150319 2.473793 4.411480 0.000000 10 C 4.300748 3.470259 5.642776 1.340062 0.000000 11 H 4.905133 4.284449 6.269323 2.136368 1.081046 12 H 4.952198 3.867811 6.273719 2.135522 1.080634 13 C 3.567760 3.864923 4.670581 2.488792 2.981160 14 H 4.317232 4.389972 5.539239 2.775589 2.758361 15 H 3.925562 4.552780 4.795208 3.487199 4.057041 16 C 2.329376 2.861887 2.967963 2.497290 3.754797 17 H 2.791501 3.703881 3.093664 3.479118 4.654610 18 C 2.970969 1.938758 3.991227 1.488950 2.458525 19 H 3.664473 2.335215 4.668301 2.214533 2.702094 11 12 13 14 15 11 H 0.000000 12 H 1.802857 0.000000 13 C 2.764181 4.058414 0.000000 14 H 2.187016 3.780506 1.079232 0.000000 15 H 3.782906 5.135676 1.079094 1.799049 0.000000 16 C 4.209957 4.626220 2.459988 3.464171 2.733772 17 H 4.944351 5.596929 2.670895 3.749810 2.490340 18 C 3.467810 2.720842 3.769090 4.218442 4.643632 19 H 3.780220 2.526524 4.643461 4.925898 5.584874 16 17 18 19 16 C 0.000000 17 H 1.091257 0.000000 18 C 2.759550 3.846817 0.000000 19 H 3.837092 4.918519 1.090522 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 0.104716 -1.678942 1.044851 2 6 0 -1.023962 0.904685 0.402981 3 6 0 0.571759 -0.506765 1.683015 4 1 0 0.514116 -2.646710 1.320463 5 1 0 1.319894 -0.595225 2.474170 6 16 0 1.412791 0.416654 -0.769792 7 8 0 0.618684 -0.731103 -1.227645 8 8 0 2.757154 0.427186 -0.287946 9 6 0 -1.584412 -0.346207 -0.170349 10 6 0 -2.802029 -0.437450 -0.722480 11 1 0 -3.492254 0.392135 -0.786024 12 1 0 -3.198330 -1.350246 -1.143809 13 6 0 -1.570200 2.114160 0.204449 14 1 0 -2.462786 2.278405 -0.379551 15 1 0 -1.169561 3.023691 0.624789 16 6 0 0.205678 0.731452 1.197382 17 1 0 0.643824 1.637072 1.620134 18 6 0 -0.706238 -1.544353 -0.069203 19 1 0 -0.938121 -2.393738 -0.712642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5835407 0.9482682 0.8556855 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 348.2956220194 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.008146 -0.001083 0.009316 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.694368459284E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003256186 -0.003311875 0.001449024 2 6 -0.001204431 0.001362784 -0.000621167 3 6 0.000308112 -0.004525401 0.002963853 4 1 -0.000435056 0.000082426 0.000786320 5 1 -0.000286153 0.000008357 0.000305755 6 16 -0.001750736 -0.001635718 0.001093007 7 8 0.002281640 -0.000129116 -0.003681019 8 8 0.002275157 0.000840107 -0.000531830 9 6 -0.001478205 -0.000883126 -0.003068529 10 6 0.000235989 0.000048084 0.000289045 11 1 0.000013077 0.000028639 0.000015692 12 1 0.000034295 -0.000010838 -0.000059707 13 6 -0.000600778 -0.000202754 0.000516599 14 1 0.000017349 -0.000004054 0.000004908 15 1 0.000008631 0.000007037 0.000008664 16 6 0.001296215 0.006389093 -0.001233007 17 1 -0.000664192 0.000387684 0.000961467 18 6 -0.004140737 0.001101610 0.001519870 19 1 0.000833640 0.000447062 -0.000718945 ------------------------------------------------------------------- Cartesian Forces: Max 0.006389093 RMS 0.001729017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006639556 RMS 0.001356626 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.02084 0.00206 0.00927 0.01056 0.01094 Eigenvalues --- 0.01704 0.01886 0.01964 0.02013 0.02066 Eigenvalues --- 0.02423 0.02876 0.03577 0.04405 0.04458 Eigenvalues --- 0.04821 0.07428 0.08156 0.08535 0.08609 Eigenvalues --- 0.09917 0.10330 0.10681 0.10796 0.10858 Eigenvalues --- 0.11065 0.13994 0.15007 0.15186 0.16707 Eigenvalues --- 0.17766 0.26104 0.26236 0.26550 0.26869 Eigenvalues --- 0.26951 0.27325 0.27980 0.28125 0.28331 Eigenvalues --- 0.37359 0.38306 0.38845 0.40359 0.48274 Eigenvalues --- 0.52524 0.62174 0.67117 0.75398 0.76809 Eigenvalues --- 1.32847 Eigenvectors required to have negative eigenvalues: R11 D6 D19 D23 D35 1 0.72982 0.22387 0.20981 -0.18074 -0.17943 D21 A11 D9 D38 D25 1 0.17677 -0.17267 0.16031 -0.15041 -0.14617 RFO step: Lambda0=1.339542986D-04 Lambda=-1.50857309D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08101728 RMS(Int)= 0.00338673 Iteration 2 RMS(Cart)= 0.00463647 RMS(Int)= 0.00028804 Iteration 3 RMS(Cart)= 0.00003016 RMS(Int)= 0.00028746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67206 0.00188 0.00000 -0.00180 -0.00155 2.67051 R2 2.05290 0.00001 0.00000 -0.00194 -0.00194 2.05096 R3 2.61635 0.00397 0.00000 0.00807 0.00827 2.62462 R4 2.80772 0.00219 0.00000 0.00629 0.00604 2.81376 R5 2.53577 -0.00005 0.00000 -0.00024 -0.00024 2.53553 R6 2.78573 0.00246 0.00000 0.00462 0.00443 2.79015 R7 2.06444 0.00010 0.00000 -0.00102 -0.00102 2.06342 R8 2.60689 0.00664 0.00000 0.01222 0.01226 2.61915 R9 2.77576 -0.00018 0.00000 -0.00247 -0.00247 2.77330 R10 2.69880 0.00174 0.00000 -0.00215 -0.00215 2.69665 R11 3.66372 0.00312 0.00000 0.00107 0.00107 3.66479 R12 2.53235 -0.00038 0.00000 -0.00081 -0.00081 2.53154 R13 2.81371 0.00157 0.00000 0.00063 0.00062 2.81433 R14 2.04288 0.00001 0.00000 0.00025 0.00025 2.04313 R15 2.04210 0.00003 0.00000 0.00038 0.00038 2.04248 R16 2.03945 -0.00002 0.00000 0.00006 0.00006 2.03951 R17 2.03919 0.00001 0.00000 0.00046 0.00046 2.03966 R18 2.06218 0.00059 0.00000 0.00014 0.00014 2.06232 R19 2.06079 0.00005 0.00000 0.00178 0.00178 2.06256 A1 2.09384 -0.00003 0.00000 -0.00003 -0.00011 2.09372 A2 2.06694 -0.00066 0.00000 -0.00425 -0.00443 2.06251 A3 2.10771 0.00088 0.00000 0.00874 0.00869 2.11640 A4 2.15101 -0.00025 0.00000 -0.00093 -0.00040 2.15060 A5 2.00827 0.00036 0.00000 0.00827 0.00693 2.01520 A6 2.12375 -0.00010 0.00000 -0.00691 -0.00639 2.11736 A7 2.07821 -0.00018 0.00000 0.00378 0.00393 2.08214 A8 2.09156 0.00053 0.00000 0.00021 -0.00003 2.09153 A9 2.10523 -0.00027 0.00000 -0.00372 -0.00363 2.10160 A10 2.23933 0.00123 0.00000 0.03835 0.03835 2.27768 A11 2.10711 0.00214 0.00000 -0.03436 -0.03436 2.07275 A12 2.16404 -0.00047 0.00000 0.00249 0.00302 2.16707 A13 2.01395 0.00077 0.00000 -0.00344 -0.00453 2.00942 A14 2.10494 -0.00032 0.00000 0.00080 0.00132 2.10626 A15 2.15569 -0.00004 0.00000 0.00047 0.00047 2.15615 A16 2.15481 0.00001 0.00000 -0.00042 -0.00043 2.15439 A17 1.97266 0.00003 0.00000 -0.00001 -0.00002 1.97264 A18 2.15784 0.00000 0.00000 0.00156 0.00156 2.15940 A19 2.15428 -0.00001 0.00000 -0.00072 -0.00072 2.15356 A20 1.97097 0.00001 0.00000 -0.00080 -0.00080 1.97016 A21 2.11361 -0.00128 0.00000 -0.01664 -0.01785 2.09575 A22 2.03326 0.00055 0.00000 0.00157 0.00141 2.03467 A23 2.09667 0.00049 0.00000 -0.00078 -0.00106 2.09560 A24 1.69239 0.00209 0.00000 0.00759 0.00758 1.69997 A25 2.06957 0.00027 0.00000 0.01295 0.01242 2.08199 A26 2.12187 0.00020 0.00000 -0.00370 -0.00361 2.11826 A27 1.59572 0.00112 0.00000 0.00713 0.00703 1.60275 A28 1.69056 -0.00277 0.00000 -0.03413 -0.03417 1.65639 A29 2.05022 -0.00060 0.00000 -0.00305 -0.00289 2.04733 D1 -0.03562 0.00041 0.00000 0.02435 0.02421 -0.01141 D2 2.96974 0.00099 0.00000 0.02623 0.02623 2.99597 D3 -2.99527 -0.00085 0.00000 -0.00390 -0.00415 -2.99942 D4 0.01009 -0.00028 0.00000 -0.00201 -0.00213 0.00796 D5 1.14379 0.00270 0.00000 0.01547 0.01567 1.15945 D6 -0.52230 0.00019 0.00000 0.00075 0.00094 -0.52137 D7 2.93269 0.00079 0.00000 -0.02155 -0.02130 2.91139 D8 -1.81436 0.00152 0.00000 -0.01204 -0.01211 -1.82647 D9 2.80273 -0.00098 0.00000 -0.02676 -0.02683 2.77590 D10 -0.02546 -0.00038 0.00000 -0.04906 -0.04907 -0.07453 D11 -0.22515 0.00010 0.00000 0.11555 0.11566 -0.10948 D12 2.94075 0.00073 0.00000 0.12299 0.12309 3.06384 D13 2.93521 -0.00045 0.00000 0.09029 0.09041 3.02562 D14 -0.18208 0.00018 0.00000 0.09772 0.09784 -0.08424 D15 0.00837 -0.00030 0.00000 -0.01031 -0.01020 -0.00183 D16 3.13414 -0.00029 0.00000 -0.00705 -0.00694 3.12720 D17 3.12999 0.00029 0.00000 0.01674 0.01663 -3.13656 D18 -0.02742 0.00030 0.00000 0.02000 0.01989 -0.00753 D19 -0.31033 0.00004 0.00000 -0.09643 -0.09644 -0.40676 D20 3.12980 0.00080 0.00000 -0.03838 -0.03860 3.09120 D21 2.84971 -0.00050 0.00000 -0.12133 -0.12124 2.72847 D22 0.00664 0.00026 0.00000 -0.06328 -0.06339 -0.05675 D23 0.41962 -0.00004 0.00000 0.04767 0.04719 0.46681 D24 -3.03122 -0.00083 0.00000 -0.01220 -0.01239 -3.04361 D25 -2.86035 0.00055 0.00000 0.05019 0.04984 -2.81051 D26 -0.02800 -0.00024 0.00000 -0.00969 -0.00974 -0.03775 D27 1.76181 0.00363 0.00000 0.20994 0.20994 1.97175 D28 -0.86494 0.00077 0.00000 -0.06788 -0.06767 -0.93261 D29 1.21234 0.00142 0.00000 -0.05295 -0.05316 1.15917 D30 -3.01332 0.00072 0.00000 -0.05811 -0.05811 -3.07143 D31 -0.01656 0.00032 0.00000 0.00944 0.00946 -0.00711 D32 3.13323 0.00027 0.00000 0.00395 0.00397 3.13720 D33 3.09952 -0.00032 0.00000 0.00158 0.00156 3.10108 D34 -0.03388 -0.00037 0.00000 -0.00391 -0.00392 -0.03780 D35 0.60015 0.00020 0.00000 -0.05331 -0.05317 0.54698 D36 -1.12298 -0.00284 0.00000 -0.06736 -0.06731 -1.19029 D37 -2.84198 -0.00024 0.00000 -0.03220 -0.03210 -2.87408 D38 -2.51803 0.00080 0.00000 -0.04617 -0.04605 -2.56408 D39 2.04203 -0.00224 0.00000 -0.06022 -0.06019 1.98184 D40 0.32303 0.00037 0.00000 -0.02506 -0.02499 0.29805 Item Value Threshold Converged? Maximum Force 0.006640 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.337952 0.001800 NO RMS Displacement 0.082928 0.001200 NO Predicted change in Energy=-8.043424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054259 -1.697810 1.038792 2 6 0 -1.044602 0.831936 0.181888 3 6 0 0.357813 -0.503957 1.731345 4 1 0 0.407346 -2.650529 1.420339 5 1 0 0.938931 -0.554680 2.654386 6 16 0 1.564416 0.434218 -0.571082 7 8 0 0.970602 -0.785121 -1.131745 8 8 0 2.849643 0.657834 0.007309 9 6 0 -1.408795 -0.430652 -0.518319 10 6 0 -2.460111 -0.559717 -1.338496 11 1 0 -3.146144 0.245615 -1.561531 12 1 0 -2.711464 -1.481377 -1.844034 13 6 0 -1.667578 1.999945 -0.037044 14 1 0 -2.480109 2.123793 -0.736518 15 1 0 -1.414414 2.913916 0.478259 16 6 0 0.058372 0.721475 1.157210 17 1 0 0.372878 1.645487 1.645360 18 6 0 -0.533552 -1.596935 -0.215527 19 1 0 -0.596789 -2.457291 -0.884165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.888147 0.000000 3 C 1.413174 2.480362 0.000000 4 H 1.085322 3.971080 2.169551 0.000000 5 H 2.167841 3.459819 1.091913 2.489586 0.000000 6 S 3.068845 2.744471 2.763555 3.849706 3.431150 7 O 2.526641 2.898543 2.941403 3.210940 3.793269 8 O 3.798314 3.902042 3.245193 4.348188 3.482531 9 C 2.484111 1.488977 2.861339 3.461880 3.948829 10 C 3.642637 2.500386 4.167460 4.494994 5.243721 11 H 4.558635 2.792805 4.866477 5.468682 5.924716 12 H 4.000843 3.497742 4.812395 4.663692 5.866850 13 C 4.218475 1.341743 3.674089 5.296808 4.534731 14 H 4.917254 2.138468 4.587943 5.981938 5.510197 15 H 4.872290 2.135237 4.048810 5.930377 4.722808 16 C 2.422185 1.476485 1.385994 3.400210 2.155340 17 H 3.412781 2.193825 2.151215 4.302043 2.485816 18 C 1.388888 2.513668 2.404047 2.161343 3.389823 19 H 2.167588 3.486548 3.401129 2.521184 4.301129 6 7 8 9 10 6 S 0.000000 7 O 1.467565 0.000000 8 O 1.427006 2.628756 0.000000 9 C 3.096896 2.482634 4.426666 0.000000 10 C 4.215881 3.444321 5.611337 1.339632 0.000000 11 H 4.817254 4.265528 6.211332 2.136355 1.081179 12 H 4.855209 3.814412 6.239359 2.135062 1.080834 13 C 3.630769 3.989355 4.712591 2.491263 2.978885 14 H 4.386367 4.530496 5.577505 2.778581 2.750274 15 H 4.015401 4.686501 4.847048 3.489890 4.057118 16 C 2.310341 2.888132 3.019522 2.507463 3.769981 17 H 2.792767 3.738641 3.129382 3.488010 4.668206 18 C 2.941678 1.939324 4.071811 1.489278 2.459372 19 H 3.623487 2.305247 4.730394 2.213699 2.697994 11 12 13 14 15 11 H 0.000000 12 H 1.803124 0.000000 13 C 2.754612 4.058880 0.000000 14 H 2.156803 3.778540 1.079263 0.000000 15 H 3.778817 5.137507 1.079339 1.798801 0.000000 16 C 4.229293 4.640260 2.457566 3.463609 2.727063 17 H 4.962591 5.609484 2.668256 3.747220 2.483033 18 C 3.468769 2.721891 3.775634 4.231351 4.648121 19 H 3.776736 2.519048 4.661669 4.955303 5.601301 16 17 18 19 16 C 0.000000 17 H 1.091330 0.000000 18 C 2.758587 3.846792 0.000000 19 H 3.834189 4.916456 1.091462 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 0.064283 -1.627854 1.167643 2 6 0 -1.032793 0.920541 0.365456 3 6 0 0.528192 -0.424758 1.745924 4 1 0 0.426646 -2.581848 1.537116 5 1 0 1.242593 -0.468948 2.570517 6 16 0 1.405641 0.350195 -0.757427 7 8 0 0.674609 -0.857029 -1.159855 8 8 0 2.774290 0.527016 -0.394274 9 6 0 -1.560993 -0.348134 -0.207712 10 6 0 -2.731911 -0.453389 -0.849963 11 1 0 -3.405177 0.378293 -1.004770 12 1 0 -3.102309 -1.380052 -1.265058 13 6 0 -1.625952 2.110774 0.187184 14 1 0 -2.530474 2.249791 -0.384937 15 1 0 -1.252615 3.030072 0.612019 16 6 0 0.201810 0.790422 1.164725 17 1 0 0.631932 1.715265 1.552877 18 6 0 -0.705808 -1.546954 0.014635 19 1 0 -0.913017 -2.429468 -0.593248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5450455 0.9420040 0.8573944 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4318862025 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.022078 0.007760 -0.003470 Ang= 2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669626855620E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000368 -0.000245248 -0.000281274 2 6 -0.001463781 0.000726301 -0.001328794 3 6 0.000700997 -0.000591029 0.000160662 4 1 0.000075703 -0.000083580 -0.000324683 5 1 -0.000083324 -0.000122770 -0.000032689 6 16 0.001681692 0.002422790 -0.002423087 7 8 -0.000438497 -0.000025463 0.000587762 8 8 -0.000976163 -0.001131372 0.001211567 9 6 0.000751840 -0.000009506 0.000893996 10 6 0.000256985 0.000208340 -0.000141255 11 1 0.000052619 0.000020875 -0.000009209 12 1 -0.000001189 -0.000015273 0.000022177 13 6 -0.000018762 -0.000150894 -0.000136723 14 1 -0.000003167 -0.000065554 0.000010668 15 1 0.000004914 0.000014439 -0.000006733 16 6 -0.000094067 -0.000471835 0.000439315 17 1 0.000165083 0.000129630 -0.000030233 18 6 -0.000347658 -0.000534468 0.001140211 19 1 -0.000263592 -0.000075383 0.000248321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423087 RMS 0.000703984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003515989 RMS 0.000572401 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02062 -0.00016 0.01019 0.01088 0.01243 Eigenvalues --- 0.01709 0.01885 0.01964 0.02014 0.02063 Eigenvalues --- 0.02423 0.02872 0.03971 0.04427 0.04510 Eigenvalues --- 0.05113 0.07442 0.08229 0.08536 0.08609 Eigenvalues --- 0.09920 0.10302 0.10644 0.10799 0.10867 Eigenvalues --- 0.10982 0.14007 0.14932 0.15177 0.16660 Eigenvalues --- 0.17768 0.26114 0.26231 0.26557 0.26869 Eigenvalues --- 0.26951 0.27320 0.27979 0.28125 0.28321 Eigenvalues --- 0.37338 0.38283 0.38835 0.40358 0.48273 Eigenvalues --- 0.52547 0.62118 0.67095 0.75391 0.76809 Eigenvalues --- 1.32895 Eigenvectors required to have negative eigenvalues: R11 D6 D19 D35 D23 1 -0.73219 -0.22433 -0.20796 0.17973 0.17833 A11 D21 D9 D38 D25 1 0.17833 -0.17390 -0.15881 0.14898 0.14384 RFO step: Lambda0=8.075864871D-06 Lambda=-8.73123704D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15737970 RMS(Int)= 0.03111517 Iteration 2 RMS(Cart)= 0.06321263 RMS(Int)= 0.00255904 Iteration 3 RMS(Cart)= 0.00192448 RMS(Int)= 0.00235213 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00235213 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00235213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67051 -0.00032 0.00000 -0.00607 -0.00384 2.66667 R2 2.05096 -0.00002 0.00000 0.00043 0.00043 2.05139 R3 2.62462 -0.00071 0.00000 0.00110 0.00172 2.62634 R4 2.81376 -0.00076 0.00000 -0.00205 -0.00424 2.80952 R5 2.53553 -0.00015 0.00000 0.00030 0.00030 2.53583 R6 2.79015 0.00115 0.00000 -0.00016 -0.00072 2.78943 R7 2.06342 -0.00007 0.00000 -0.00064 -0.00064 2.06277 R8 2.61915 0.00073 0.00000 0.00890 0.01040 2.62955 R9 2.77330 0.00090 0.00000 0.01748 0.01748 2.79077 R10 2.69665 -0.00057 0.00000 0.01364 0.01364 2.71029 R11 3.66479 0.00103 0.00000 0.04129 0.04129 3.70608 R12 2.53154 -0.00018 0.00000 0.00228 0.00228 2.53382 R13 2.81433 -0.00030 0.00000 -0.00582 -0.00717 2.80716 R14 2.04313 -0.00002 0.00000 -0.00009 -0.00009 2.04304 R15 2.04248 0.00000 0.00000 0.00025 0.00025 2.04273 R16 2.03951 -0.00001 0.00000 0.00052 0.00052 2.04003 R17 2.03966 0.00001 0.00000 0.00010 0.00010 2.03975 R18 2.06232 0.00014 0.00000 0.00350 0.00350 2.06582 R19 2.06256 -0.00008 0.00000 0.00459 0.00459 2.06716 A1 2.09372 0.00037 0.00000 0.00848 0.00969 2.10341 A2 2.06251 -0.00016 0.00000 -0.00386 -0.00598 2.05653 A3 2.11640 -0.00022 0.00000 -0.00190 -0.00105 2.11535 A4 2.15060 0.00014 0.00000 0.00579 0.01069 2.16129 A5 2.01520 -0.00090 0.00000 0.00595 -0.00420 2.01100 A6 2.11736 0.00076 0.00000 -0.01193 -0.00712 2.11024 A7 2.08214 0.00003 0.00000 0.00919 0.01001 2.09215 A8 2.09153 -0.00030 0.00000 -0.01242 -0.01373 2.07781 A9 2.10160 0.00028 0.00000 0.00298 0.00368 2.10528 A10 2.27768 -0.00179 0.00000 -0.08600 -0.08600 2.19169 A11 2.07275 0.00182 0.00000 0.01337 0.01337 2.08613 A12 2.16707 -0.00043 0.00000 0.01066 0.01520 2.18226 A13 2.00942 0.00051 0.00000 -0.00726 -0.01838 1.99104 A14 2.10626 -0.00008 0.00000 -0.00151 0.00301 2.10927 A15 2.15615 -0.00004 0.00000 0.00139 0.00139 2.15754 A16 2.15439 0.00000 0.00000 -0.00153 -0.00153 2.15285 A17 1.97264 0.00003 0.00000 0.00015 0.00014 1.97279 A18 2.15940 -0.00009 0.00000 0.00070 0.00070 2.16010 A19 2.15356 0.00005 0.00000 0.00026 0.00026 2.15382 A20 1.97016 0.00004 0.00000 -0.00096 -0.00096 1.96920 A21 2.09575 0.00047 0.00000 -0.00930 -0.01552 2.08023 A22 2.03467 -0.00018 0.00000 -0.00162 0.00105 2.03572 A23 2.09560 -0.00018 0.00000 -0.00753 -0.00584 2.08977 A24 1.69997 -0.00004 0.00000 -0.02228 -0.01995 1.68002 A25 2.08199 0.00060 0.00000 0.05897 0.05333 2.13532 A26 2.11826 -0.00051 0.00000 -0.02832 -0.02681 2.09144 A27 1.60275 -0.00014 0.00000 -0.07414 -0.07342 1.52933 A28 1.65639 0.00014 0.00000 0.03695 0.03613 1.69252 A29 2.04733 -0.00008 0.00000 -0.01392 -0.01172 2.03560 D1 -0.01141 -0.00008 0.00000 0.03900 0.03919 0.02779 D2 2.99597 0.00003 0.00000 0.03715 0.03913 3.03510 D3 -2.99942 -0.00001 0.00000 0.01953 0.01867 -2.98075 D4 0.00796 0.00009 0.00000 0.01768 0.01860 0.02656 D5 1.15945 0.00007 0.00000 -0.02266 -0.02201 1.13745 D6 -0.52137 0.00014 0.00000 0.06507 0.06793 -0.45343 D7 2.91139 0.00009 0.00000 0.00031 0.00199 2.91337 D8 -1.82647 0.00008 0.00000 -0.04334 -0.04366 -1.87013 D9 2.77590 0.00015 0.00000 0.04439 0.04628 2.82217 D10 -0.07453 0.00010 0.00000 -0.02038 -0.01967 -0.09420 D11 -0.10948 0.00012 0.00000 0.39167 0.39123 0.28175 D12 3.06384 0.00003 0.00000 0.32353 0.32208 -2.89727 D13 3.02562 0.00016 0.00000 0.35987 0.35912 -2.89845 D14 -0.08424 0.00008 0.00000 0.29172 0.28997 0.20573 D15 -0.00183 0.00004 0.00000 0.00054 0.00039 -0.00144 D16 3.12720 0.00003 0.00000 0.00060 0.00045 3.12765 D17 -3.13656 0.00000 0.00000 0.03408 0.03423 -3.10233 D18 -0.00753 -0.00001 0.00000 0.03415 0.03429 0.02676 D19 -0.40676 0.00020 0.00000 -0.21312 -0.21418 -0.62095 D20 3.09120 -0.00009 0.00000 -0.15634 -0.15721 2.93399 D21 2.72847 0.00024 0.00000 -0.24420 -0.24519 2.48328 D22 -0.05675 -0.00005 0.00000 -0.18742 -0.18822 -0.24497 D23 0.46681 -0.00024 0.00000 0.04857 0.04631 0.51312 D24 -3.04361 0.00006 0.00000 -0.00901 -0.01113 -3.05474 D25 -2.81051 -0.00015 0.00000 0.04717 0.04672 -2.76379 D26 -0.03775 0.00015 0.00000 -0.01042 -0.01072 -0.04847 D27 1.97175 -0.00352 0.00000 -0.13617 -0.13617 1.83558 D28 -0.93261 -0.00085 0.00000 -0.04616 -0.04490 -0.97751 D29 1.15917 -0.00027 0.00000 -0.00129 -0.00240 1.15677 D30 -3.07143 -0.00036 0.00000 -0.02073 -0.02088 -3.09231 D31 -0.00711 -0.00001 0.00000 -0.00943 -0.01020 -0.01731 D32 3.13720 -0.00003 0.00000 -0.01485 -0.01562 3.12158 D33 3.10108 0.00008 0.00000 0.06223 0.06300 -3.11910 D34 -0.03780 0.00007 0.00000 0.05681 0.05758 0.01978 D35 0.54698 -0.00006 0.00000 -0.22879 -0.22977 0.31721 D36 -1.19029 0.00000 0.00000 -0.16799 -0.16635 -1.35664 D37 -2.87408 -0.00009 0.00000 -0.16966 -0.16876 -3.04284 D38 -2.56408 -0.00013 0.00000 -0.29460 -0.29599 -2.86007 D39 1.98184 -0.00007 0.00000 -0.23380 -0.23257 1.74927 D40 0.29805 -0.00016 0.00000 -0.23547 -0.23498 0.06307 Item Value Threshold Converged? Maximum Force 0.003516 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.657762 0.001800 NO RMS Displacement 0.212916 0.001200 NO Predicted change in Energy=-8.525491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032122 -1.651299 1.125493 2 6 0 -1.074232 0.832883 0.210006 3 6 0 0.438138 -0.430430 1.705104 4 1 0 0.339604 -2.597183 1.560434 5 1 0 1.087636 -0.434542 2.582410 6 16 0 1.526673 0.365857 -0.702209 7 8 0 0.882171 -0.893109 -1.127178 8 8 0 2.799879 0.472888 -0.050683 9 6 0 -1.403987 -0.412154 -0.532640 10 6 0 -2.281855 -0.496352 -1.542646 11 1 0 -2.854516 0.344033 -1.909603 12 1 0 -2.487841 -1.413715 -2.076038 13 6 0 -1.825048 1.944539 0.175427 14 1 0 -2.736274 2.035574 -0.396224 15 1 0 -1.585660 2.840736 0.727342 16 6 0 0.135455 0.760869 1.052830 17 1 0 0.514333 1.706978 1.448280 18 6 0 -0.628343 -1.601551 -0.096330 19 1 0 -0.767551 -2.517871 -0.677347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869373 0.000000 3 C 1.411141 2.473568 0.000000 4 H 1.085548 3.948157 2.173812 0.000000 5 H 2.171915 3.450846 1.091573 2.506193 0.000000 6 S 3.105334 2.795525 2.759373 3.912581 3.409122 7 O 2.524275 2.931660 2.903974 3.228236 3.743467 8 O 3.681853 3.899525 3.078408 4.251351 3.269309 9 C 2.519385 1.486734 2.898493 3.492195 3.989014 10 C 3.715826 2.509384 4.236813 4.573253 5.326667 11 H 4.639595 2.810895 4.950502 5.558266 6.027017 12 H 4.081234 3.503069 4.881111 4.755941 5.953483 13 C 4.157134 1.341901 3.619724 5.218353 4.465123 14 H 4.855170 2.139243 4.535818 5.895081 5.440222 15 H 4.791046 2.135572 3.968917 5.828520 4.616842 16 C 2.415473 1.476103 1.391499 3.402330 2.162238 17 H 3.408041 2.195656 2.154130 4.309166 2.490188 18 C 1.389799 2.493818 2.398764 2.161729 3.388531 19 H 2.154219 3.479799 3.389273 2.497949 4.290454 6 7 8 9 10 6 S 0.000000 7 O 1.476813 0.000000 8 O 1.434223 2.588898 0.000000 9 C 3.036910 2.410667 4.322971 0.000000 10 C 3.994324 3.215757 5.384181 1.340840 0.000000 11 H 4.544568 4.013171 5.953518 2.138195 1.081132 12 H 4.601153 3.539541 5.968360 2.135402 1.080968 13 C 3.807429 4.132562 4.858687 2.496528 3.019668 14 H 4.588496 4.712178 5.762844 2.790155 2.816279 15 H 4.225548 4.844691 5.044302 3.493115 4.095569 16 C 2.274134 2.836488 2.898246 2.501915 3.763042 17 H 2.729111 3.678145 2.998932 3.477746 4.649620 18 C 2.980248 1.961171 4.007255 1.485482 2.459146 19 H 3.685101 2.358768 4.697224 2.204549 2.669906 11 12 13 14 15 11 H 0.000000 12 H 1.803283 0.000000 13 C 2.822902 4.097104 0.000000 14 H 2.272797 3.844618 1.079539 0.000000 15 H 3.846687 5.174285 1.079391 1.798499 0.000000 16 C 4.229620 4.626047 2.452444 3.459979 2.719196 17 H 4.947944 5.583243 2.673816 3.751881 2.493016 18 C 3.468300 2.722547 3.752427 4.214497 4.618312 19 H 3.750250 2.476872 4.664614 4.968779 5.599743 16 17 18 19 16 C 0.000000 17 H 1.093185 0.000000 18 C 2.735869 3.825950 0.000000 19 H 3.815634 4.900089 1.093893 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 0.184193 -1.286451 1.530671 2 6 0 -1.113090 0.923743 0.240167 3 6 0 0.631538 0.033650 1.750977 4 1 0 0.577726 -2.107664 2.121565 5 1 0 1.398001 0.229553 2.503099 6 16 0 1.346005 0.249132 -0.905571 7 8 0 0.685572 -1.071473 -0.933952 8 8 0 2.694580 0.498760 -0.486014 9 6 0 -1.507226 -0.457764 -0.142554 10 6 0 -2.515764 -0.769343 -0.969368 11 1 0 -3.159016 -0.034106 -1.432509 12 1 0 -2.767628 -1.784215 -1.243397 13 6 0 -1.893831 2.000266 0.060613 14 1 0 -2.878800 1.960424 -0.379448 15 1 0 -1.605677 2.998689 0.352511 16 6 0 0.204875 1.043514 0.894003 17 1 0 0.607545 2.053892 1.003766 18 6 0 -0.643013 -1.517368 0.437992 19 1 0 -0.835536 -2.542461 0.108261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5216547 0.9467655 0.8866374 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 348.3123660523 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994635 0.098513 -0.004911 -0.031173 Ang= 11.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.813158691113E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003690315 0.002185313 0.000685451 2 6 -0.003582781 0.003790705 -0.001682538 3 6 -0.000176464 -0.000147408 -0.001493597 4 1 0.000526224 0.000234367 -0.000504991 5 1 0.000093633 -0.000132444 -0.000243346 6 16 -0.000441538 -0.004861851 0.004955071 7 8 0.000166631 0.000686541 -0.003566434 8 8 0.001946114 0.001903376 -0.001662795 9 6 0.000009102 -0.000232836 0.002272659 10 6 -0.000523838 0.001589229 0.001981914 11 1 0.000172753 0.000007785 0.000358676 12 1 0.000047544 -0.000051831 0.000054370 13 6 0.000180496 -0.001418046 -0.001894248 14 1 0.000263128 -0.000307366 -0.000004962 15 1 0.000016486 -0.000108704 0.000147044 16 6 0.001954259 0.001601722 0.002363011 17 1 -0.000716174 -0.000133939 0.000439351 18 6 0.003717401 -0.004923920 -0.001971688 19 1 0.000037339 0.000319306 -0.000232946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955071 RMS 0.001856142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005488230 RMS 0.001624684 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02060 0.00171 0.01020 0.01088 0.01240 Eigenvalues --- 0.01709 0.01884 0.01963 0.02012 0.02067 Eigenvalues --- 0.02425 0.02870 0.04096 0.04427 0.04537 Eigenvalues --- 0.05248 0.07445 0.08292 0.08535 0.08610 Eigenvalues --- 0.09923 0.10232 0.10574 0.10793 0.10869 Eigenvalues --- 0.10923 0.14020 0.14626 0.15034 0.16334 Eigenvalues --- 0.17793 0.26124 0.26178 0.26574 0.26869 Eigenvalues --- 0.26950 0.27271 0.27978 0.28123 0.28293 Eigenvalues --- 0.37284 0.38263 0.38829 0.40104 0.48250 Eigenvalues --- 0.52543 0.61977 0.67025 0.75340 0.76810 Eigenvalues --- 1.32891 Eigenvectors required to have negative eigenvalues: R11 D6 D35 D19 A11 1 -0.73444 -0.23232 0.19675 -0.19257 0.17810 D38 D23 D9 D21 D25 1 0.17166 0.17127 -0.16513 -0.15665 0.13659 RFO step: Lambda0=1.177648542D-04 Lambda=-2.67284151D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09040250 RMS(Int)= 0.00233995 Iteration 2 RMS(Cart)= 0.00373456 RMS(Int)= 0.00059561 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00059557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66667 0.00171 0.00000 -0.00337 -0.00298 2.66369 R2 2.05139 -0.00026 0.00000 -0.00025 -0.00025 2.05113 R3 2.62634 -0.00138 0.00000 0.00221 0.00221 2.62855 R4 2.80952 -0.00068 0.00000 0.00270 0.00231 2.81183 R5 2.53583 -0.00173 0.00000 -0.00236 -0.00236 2.53346 R6 2.78943 0.00163 0.00000 0.00416 0.00422 2.79365 R7 2.06277 -0.00014 0.00000 0.00037 0.00037 2.06314 R8 2.62955 0.00098 0.00000 -0.00269 -0.00231 2.62724 R9 2.79077 -0.00092 0.00000 -0.00467 -0.00467 2.78610 R10 2.71029 0.00111 0.00000 -0.00785 -0.00785 2.70244 R11 3.70608 0.00061 0.00000 -0.05665 -0.05665 3.64943 R12 2.53382 -0.00170 0.00000 -0.00161 -0.00161 2.53221 R13 2.80716 0.00249 0.00000 0.00831 0.00792 2.81507 R14 2.04304 -0.00021 0.00000 -0.00012 -0.00012 2.04293 R15 2.04273 0.00001 0.00000 -0.00013 -0.00013 2.04261 R16 2.04003 -0.00025 0.00000 -0.00045 -0.00045 2.03959 R17 2.03975 -0.00001 0.00000 0.00004 0.00004 2.03980 R18 2.06582 -0.00021 0.00000 -0.00296 -0.00296 2.06286 R19 2.06716 -0.00015 0.00000 -0.00410 -0.00410 2.06306 A1 2.10341 -0.00017 0.00000 -0.00381 -0.00355 2.09986 A2 2.05653 0.00069 0.00000 0.00590 0.00533 2.06186 A3 2.11535 -0.00053 0.00000 -0.00530 -0.00527 2.11008 A4 2.16129 -0.00162 0.00000 -0.00828 -0.00728 2.15401 A5 2.01100 -0.00136 0.00000 -0.00068 -0.00269 2.00831 A6 2.11024 0.00297 0.00000 0.00927 0.01024 2.12049 A7 2.09215 -0.00117 0.00000 -0.00659 -0.00649 2.08566 A8 2.07781 0.00206 0.00000 0.00956 0.00943 2.08723 A9 2.10528 -0.00081 0.00000 -0.00323 -0.00311 2.10217 A10 2.19169 0.00448 0.00000 0.05692 0.05692 2.24861 A11 2.08613 -0.00119 0.00000 -0.00429 -0.00429 2.08184 A12 2.18226 -0.00455 0.00000 -0.01978 -0.01865 2.16361 A13 1.99104 0.00410 0.00000 0.02344 0.02099 2.01204 A14 2.10927 0.00047 0.00000 -0.00300 -0.00187 2.10740 A15 2.15754 -0.00038 0.00000 -0.00171 -0.00171 2.15583 A16 2.15285 0.00010 0.00000 0.00121 0.00120 2.15406 A17 1.97279 0.00028 0.00000 0.00051 0.00050 1.97329 A18 2.16010 -0.00036 0.00000 -0.00140 -0.00140 2.15871 A19 2.15382 0.00006 0.00000 -0.00060 -0.00060 2.15322 A20 1.96920 0.00030 0.00000 0.00200 0.00200 1.97120 A21 2.08023 -0.00192 0.00000 0.00366 0.00231 2.08254 A22 2.03572 0.00062 0.00000 -0.00107 -0.00040 2.03532 A23 2.08977 0.00118 0.00000 0.00474 0.00507 2.09484 A24 1.68002 -0.00090 0.00000 0.02173 0.02271 1.70273 A25 2.13532 -0.00395 0.00000 -0.03840 -0.04002 2.09531 A26 2.09144 0.00315 0.00000 0.01933 0.01913 2.11057 A27 1.52933 0.00329 0.00000 0.03826 0.03866 1.56799 A28 1.69252 -0.00148 0.00000 -0.00830 -0.00872 1.68380 A29 2.03560 0.00054 0.00000 0.00713 0.00722 2.04283 D1 0.02779 0.00034 0.00000 -0.01977 -0.01956 0.00822 D2 3.03510 0.00093 0.00000 -0.02220 -0.02128 3.01382 D3 -2.98075 0.00049 0.00000 0.00753 0.00747 -2.97328 D4 0.02656 0.00108 0.00000 0.00510 0.00575 0.03232 D5 1.13745 0.00218 0.00000 -0.00329 -0.00320 1.13425 D6 -0.45343 -0.00068 0.00000 -0.05793 -0.05669 -0.51012 D7 2.91337 0.00062 0.00000 0.00464 0.00540 2.91878 D8 -1.87013 0.00230 0.00000 0.02407 0.02385 -1.84628 D9 2.82217 -0.00055 0.00000 -0.03056 -0.02964 2.79254 D10 -0.09420 0.00074 0.00000 0.03201 0.03246 -0.06175 D11 0.28175 -0.00067 0.00000 -0.15974 -0.15994 0.12181 D12 -2.89727 -0.00028 0.00000 -0.13953 -0.14009 -3.03736 D13 -2.89845 -0.00087 0.00000 -0.15059 -0.15076 -3.04921 D14 0.20573 -0.00048 0.00000 -0.13038 -0.13091 0.07482 D15 -0.00144 -0.00019 0.00000 -0.00321 -0.00319 -0.00463 D16 3.12765 -0.00028 0.00000 -0.00310 -0.00308 3.12457 D17 -3.10233 0.00012 0.00000 -0.01262 -0.01264 -3.11497 D18 0.02676 0.00003 0.00000 -0.01251 -0.01253 0.01423 D19 -0.62095 0.00098 0.00000 0.08487 0.08416 -0.53678 D20 2.93399 0.00099 0.00000 0.06523 0.06484 2.99883 D21 2.48328 0.00068 0.00000 0.09332 0.09273 2.57601 D22 -0.24497 0.00069 0.00000 0.07367 0.07341 -0.17156 D23 0.51312 -0.00021 0.00000 -0.01147 -0.01202 0.50110 D24 -3.05474 -0.00038 0.00000 0.00740 0.00664 -3.04810 D25 -2.76379 0.00036 0.00000 -0.01418 -0.01400 -2.77779 D26 -0.04847 0.00018 0.00000 0.00469 0.00465 -0.04382 D27 1.83558 0.00549 0.00000 0.07861 0.07861 1.91419 D28 -0.97751 0.00503 0.00000 0.04890 0.04891 -0.92860 D29 1.15677 0.00137 0.00000 0.01466 0.01458 1.17135 D30 -3.09231 0.00228 0.00000 0.02616 0.02623 -3.06608 D31 -0.01731 0.00015 0.00000 -0.00172 -0.00206 -0.01936 D32 3.12158 0.00025 0.00000 0.00426 0.00393 3.12551 D33 -3.11910 -0.00033 0.00000 -0.02370 -0.02337 3.14072 D34 0.01978 -0.00023 0.00000 -0.01772 -0.01738 0.00240 D35 0.31721 0.00077 0.00000 0.12278 0.12229 0.43950 D36 -1.35664 -0.00015 0.00000 0.07378 0.07441 -1.28223 D37 -3.04284 -0.00015 0.00000 0.06382 0.06431 -2.97853 D38 -2.86007 0.00101 0.00000 0.14162 0.14103 -2.71905 D39 1.74927 0.00009 0.00000 0.09262 0.09314 1.84241 D40 0.06307 0.00010 0.00000 0.08265 0.08304 0.14611 Item Value Threshold Converged? Maximum Force 0.005488 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.297560 0.001800 NO RMS Displacement 0.090392 0.001200 NO Predicted change in Energy=-1.535322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037490 -1.669154 1.091989 2 6 0 -1.062363 0.837388 0.198966 3 6 0 0.400836 -0.459699 1.718146 4 1 0 0.362965 -2.618935 1.504426 5 1 0 1.019140 -0.484571 2.617613 6 16 0 1.558066 0.376009 -0.632759 7 8 0 0.918155 -0.855914 -1.129304 8 8 0 2.851184 0.540511 -0.044635 9 6 0 -1.399825 -0.420050 -0.521438 10 6 0 -2.358080 -0.514916 -1.453270 11 1 0 -2.984335 0.314054 -1.752141 12 1 0 -2.586227 -1.429908 -1.981556 13 6 0 -1.773682 1.967922 0.083804 14 1 0 -2.647292 2.064306 -0.542624 15 1 0 -1.537128 2.875302 0.618441 16 6 0 0.108114 0.749532 1.097713 17 1 0 0.462603 1.686195 1.532030 18 6 0 -0.572815 -1.604032 -0.156244 19 1 0 -0.686103 -2.497886 -0.772731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.879222 0.000000 3 C 1.409565 2.476145 0.000000 4 H 1.085413 3.960044 2.170117 0.000000 5 H 2.166656 3.453995 1.091768 2.495047 0.000000 6 S 3.077271 2.787703 2.750336 3.868529 3.405283 7 O 2.524098 2.924726 2.921058 3.217610 3.766627 8 O 3.753852 3.932344 3.179941 4.309631 3.390389 9 C 2.495853 1.487956 2.873968 3.470828 3.963483 10 C 3.680946 2.497497 4.203873 4.536402 5.289482 11 H 4.599306 2.788310 4.909274 5.514714 5.979997 12 H 4.048186 3.495349 4.853004 4.718431 5.919855 13 C 4.186299 1.340651 3.645949 5.255728 4.498307 14 H 4.880444 2.137120 4.557714 5.931678 5.470520 15 H 4.832779 2.134117 4.010896 5.880643 4.671182 16 C 2.419723 1.478337 1.390274 3.402489 2.159415 17 H 3.410678 2.196146 2.154835 4.306371 2.490070 18 C 1.390970 2.515226 2.402256 2.159522 3.388479 19 H 2.165079 3.494255 3.397074 2.510108 4.296012 6 7 8 9 10 6 S 0.000000 7 O 1.474340 0.000000 8 O 1.430071 2.619754 0.000000 9 C 3.065163 2.435674 4.384187 0.000000 10 C 4.099169 3.309826 5.498600 1.339986 0.000000 11 H 4.678703 4.121429 6.084418 2.136401 1.081070 12 H 4.717601 3.651916 6.099151 2.135254 1.080902 13 C 3.761409 4.085543 4.841836 2.491685 2.978020 14 H 4.532494 4.645889 5.727405 2.780044 2.750510 15 H 4.170395 4.796353 5.014798 3.489631 4.057035 16 C 2.288322 2.862382 2.978772 2.502689 3.766756 17 H 2.757343 3.708443 3.082820 3.481615 4.659738 18 C 2.947590 1.931196 4.041694 1.489673 2.460817 19 H 3.648995 2.323114 4.719574 2.211323 2.681568 11 12 13 14 15 11 H 0.000000 12 H 1.803476 0.000000 13 C 2.751664 4.058472 0.000000 14 H 2.154045 3.779390 1.079303 0.000000 15 H 3.778103 5.137649 1.079414 1.799514 0.000000 16 C 4.227830 4.635874 2.460415 3.465774 2.730462 17 H 4.954789 5.599175 2.679124 3.757473 2.499509 18 C 3.470068 2.723217 3.776051 4.231955 4.646986 19 H 3.761399 2.492449 4.675459 4.971197 5.615225 16 17 18 19 16 C 0.000000 17 H 1.091619 0.000000 18 C 2.752333 3.840307 0.000000 19 H 3.830805 4.913042 1.091726 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 0.139289 -1.434710 1.389669 2 6 0 -1.094890 0.922559 0.289668 3 6 0 0.580831 -0.149515 1.764087 4 1 0 0.527292 -2.315199 1.891979 5 1 0 1.322487 -0.046154 2.558581 6 16 0 1.381373 0.299040 -0.828649 7 8 0 0.684995 -0.984272 -1.033217 8 8 0 2.744607 0.531510 -0.464433 9 6 0 -1.524077 -0.424855 -0.173241 10 6 0 -2.605973 -0.646228 -0.932226 11 1 0 -3.274413 0.136891 -1.261807 12 1 0 -2.901635 -1.627585 -1.275550 13 6 0 -1.823082 2.033057 0.105615 14 1 0 -2.778502 2.046039 -0.396281 15 1 0 -1.518133 3.007733 0.455110 16 6 0 0.193485 0.955044 1.013903 17 1 0 0.600474 1.941498 1.243902 18 6 0 -0.644999 -1.551735 0.246868 19 1 0 -0.839863 -2.527460 -0.202412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5364649 0.9396417 0.8691540 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7611119256 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999113 -0.040983 0.003631 0.009001 Ang= -4.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.674511427445E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290552 -0.000215226 0.000181246 2 6 -0.000121788 -0.000540986 -0.000051201 3 6 0.000445223 -0.000663399 -0.000169484 4 1 0.000064547 0.000005025 0.000132966 5 1 -0.000155265 0.000003340 0.000108128 6 16 -0.000601841 0.000576733 0.000132390 7 8 -0.000841723 -0.000749808 0.000438004 8 8 -0.000488203 -0.000345541 0.000611257 9 6 0.000366363 -0.000259743 -0.000292937 10 6 -0.000685210 -0.000194213 0.000525297 11 1 -0.000029554 0.000003909 -0.000028840 12 1 0.000000886 0.000011784 -0.000026251 13 6 0.000338431 0.000449044 -0.000495940 14 1 -0.000029705 0.000022923 0.000017511 15 1 -0.000011859 0.000023551 -0.000009555 16 6 0.000931087 0.000482221 -0.000542141 17 1 -0.000273023 0.000048783 0.000282148 18 6 0.000416694 0.001249526 -0.000619855 19 1 0.000384388 0.000092076 -0.000192743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249526 RMS 0.000410499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004654631 RMS 0.000687952 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02257 0.00041 0.01020 0.01089 0.01229 Eigenvalues --- 0.01712 0.01888 0.01967 0.02012 0.02103 Eigenvalues --- 0.02441 0.02874 0.04235 0.04429 0.04584 Eigenvalues --- 0.05440 0.07443 0.08316 0.08535 0.08611 Eigenvalues --- 0.09919 0.10264 0.10597 0.10792 0.10865 Eigenvalues --- 0.10938 0.14090 0.14756 0.15126 0.16531 Eigenvalues --- 0.17828 0.26124 0.26212 0.26595 0.26869 Eigenvalues --- 0.26951 0.27300 0.27979 0.28124 0.28309 Eigenvalues --- 0.37309 0.38261 0.38848 0.40258 0.48260 Eigenvalues --- 0.52547 0.62012 0.67060 0.75368 0.76821 Eigenvalues --- 1.33076 Eigenvectors required to have negative eigenvalues: R11 D6 D35 D38 A11 1 -0.73524 -0.23302 0.21866 0.19797 0.17426 D23 D19 D9 R9 D25 1 0.16569 -0.16497 -0.16375 0.13533 0.13211 RFO step: Lambda0=7.758110563D-05 Lambda=-1.13951699D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16101826 RMS(Int)= 0.01523815 Iteration 2 RMS(Cart)= 0.02969168 RMS(Int)= 0.00143494 Iteration 3 RMS(Cart)= 0.00049508 RMS(Int)= 0.00141164 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00141164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66369 -0.00027 0.00000 0.01477 0.01609 2.67978 R2 2.05113 0.00007 0.00000 0.00009 0.00009 2.05122 R3 2.62855 0.00031 0.00000 -0.01441 -0.01349 2.61506 R4 2.81183 -0.00001 0.00000 0.00124 -0.00011 2.81171 R5 2.53346 0.00030 0.00000 0.00295 0.00295 2.53642 R6 2.79365 0.00040 0.00000 0.00077 -0.00027 2.79338 R7 2.06314 0.00000 0.00000 0.00071 0.00071 2.06385 R8 2.62724 0.00046 0.00000 -0.01206 -0.01169 2.61555 R9 2.78610 -0.00003 0.00000 -0.01354 -0.01354 2.77256 R10 2.70244 -0.00023 0.00000 0.00194 0.00194 2.70438 R11 3.64943 -0.00229 0.00000 0.08002 0.08002 3.72945 R12 2.53221 0.00020 0.00000 0.00035 0.00035 2.53255 R13 2.81507 -0.00037 0.00000 -0.00782 -0.00790 2.80717 R14 2.04293 0.00003 0.00000 0.00025 0.00025 2.04317 R15 2.04261 0.00000 0.00000 -0.00015 -0.00015 2.04246 R16 2.03959 0.00002 0.00000 0.00010 0.00010 2.03969 R17 2.03980 0.00001 0.00000 -0.00041 -0.00041 2.03939 R18 2.06286 0.00007 0.00000 -0.00002 -0.00002 2.06284 R19 2.06306 -0.00001 0.00000 0.00059 0.00059 2.06365 A1 2.09986 -0.00013 0.00000 -0.00966 -0.00906 2.09080 A2 2.06186 -0.00020 0.00000 -0.00256 -0.00405 2.05781 A3 2.11008 0.00030 0.00000 0.01544 0.01614 2.12622 A4 2.15401 0.00007 0.00000 -0.00344 -0.00024 2.15377 A5 2.00831 0.00009 0.00000 0.01096 0.00412 2.01243 A6 2.12049 -0.00016 0.00000 -0.00670 -0.00350 2.11699 A7 2.08566 0.00007 0.00000 -0.00763 -0.00653 2.07912 A8 2.08723 -0.00010 0.00000 0.00991 0.00793 2.09516 A9 2.10217 0.00002 0.00000 -0.00166 -0.00076 2.10141 A10 2.24861 -0.00052 0.00000 -0.03643 -0.03643 2.21218 A11 2.08184 -0.00465 0.00000 -0.01526 -0.01526 2.06658 A12 2.16361 0.00012 0.00000 -0.00131 0.00101 2.16462 A13 2.01204 -0.00033 0.00000 0.00452 -0.00163 2.01041 A14 2.10740 0.00021 0.00000 -0.00231 0.00002 2.10742 A15 2.15583 0.00003 0.00000 0.00049 0.00049 2.15632 A16 2.15406 0.00000 0.00000 0.00034 0.00034 2.15440 A17 1.97329 -0.00003 0.00000 -0.00082 -0.00083 1.97247 A18 2.15871 0.00002 0.00000 -0.00014 -0.00014 2.15857 A19 2.15322 0.00001 0.00000 0.00140 0.00140 2.15462 A20 1.97120 -0.00004 0.00000 -0.00127 -0.00127 1.96993 A21 2.08254 -0.00001 0.00000 0.02810 0.02328 2.10582 A22 2.03532 -0.00006 0.00000 -0.00575 -0.00394 2.03139 A23 2.09484 0.00003 0.00000 -0.00257 -0.00111 2.09373 A24 1.70273 -0.00096 0.00000 -0.01804 -0.01819 1.68454 A25 2.09531 0.00057 0.00000 0.00166 -0.00067 2.09463 A26 2.11057 -0.00037 0.00000 0.00607 0.00673 2.11730 A27 1.56799 -0.00046 0.00000 0.02406 0.02423 1.59222 A28 1.68380 0.00101 0.00000 -0.03766 -0.03774 1.64606 A29 2.04283 -0.00008 0.00000 0.00137 0.00244 2.04527 D1 0.00822 -0.00035 0.00000 -0.04284 -0.04336 -0.03513 D2 3.01382 -0.00047 0.00000 -0.03782 -0.03799 2.97583 D3 -2.97328 -0.00019 0.00000 -0.06677 -0.06745 -3.04073 D4 0.03232 -0.00030 0.00000 -0.06175 -0.06209 -0.02977 D5 1.13425 -0.00098 0.00000 0.04674 0.04692 1.18117 D6 -0.51012 0.00003 0.00000 0.02896 0.02948 -0.48065 D7 2.91878 -0.00048 0.00000 -0.00825 -0.00807 2.91071 D8 -1.84628 -0.00077 0.00000 0.02508 0.02477 -1.82150 D9 2.79254 0.00023 0.00000 0.00730 0.00733 2.79986 D10 -0.06175 -0.00028 0.00000 -0.02991 -0.03022 -0.09197 D11 0.12181 -0.00020 0.00000 -0.31219 -0.31239 -0.19058 D12 -3.03736 -0.00032 0.00000 -0.25388 -0.25382 2.99200 D13 -3.04921 0.00004 0.00000 -0.28103 -0.28101 2.95297 D14 0.07482 -0.00008 0.00000 -0.22272 -0.22244 -0.14763 D15 -0.00463 0.00015 0.00000 0.00896 0.00893 0.00430 D16 3.12457 0.00014 0.00000 0.00772 0.00769 3.13226 D17 -3.11497 -0.00011 0.00000 -0.02443 -0.02440 -3.13937 D18 0.01423 -0.00012 0.00000 -0.02567 -0.02564 -0.01141 D19 -0.53678 0.00004 0.00000 0.20176 0.20178 -0.33500 D20 2.99883 0.00014 0.00000 0.14990 0.14948 -3.13487 D21 2.57601 0.00028 0.00000 0.23231 0.23249 2.80851 D22 -0.17156 0.00038 0.00000 0.18045 0.18020 0.00864 D23 0.50110 0.00008 0.00000 -0.05326 -0.05454 0.44657 D24 -3.04810 -0.00004 0.00000 0.00000 -0.00075 -3.04886 D25 -2.77779 -0.00003 0.00000 -0.04865 -0.04955 -2.82734 D26 -0.04382 -0.00016 0.00000 0.00461 0.00423 -0.03958 D27 1.91419 -0.00169 0.00000 -0.16337 -0.16337 1.75082 D28 -0.92860 -0.00059 0.00000 0.03919 0.04072 -0.88788 D29 1.17135 -0.00016 0.00000 0.04319 0.04213 1.21348 D30 -3.06608 -0.00024 0.00000 0.04552 0.04505 -3.02103 D31 -0.01936 -0.00006 0.00000 0.01727 0.01739 -0.00197 D32 3.12551 -0.00008 0.00000 0.01468 0.01480 3.14031 D33 3.14072 0.00007 0.00000 -0.04414 -0.04426 3.09645 D34 0.00240 0.00005 0.00000 -0.04673 -0.04685 -0.04445 D35 0.43950 0.00012 0.00000 0.12195 0.12147 0.56097 D36 -1.28223 0.00145 0.00000 0.12863 0.12842 -1.15381 D37 -2.97853 0.00056 0.00000 0.15852 0.15823 -2.82031 D38 -2.71905 0.00001 0.00000 0.17823 0.17796 -2.54109 D39 1.84241 0.00134 0.00000 0.18491 0.18491 2.02732 D40 0.14611 0.00045 0.00000 0.21479 0.21471 0.36082 Item Value Threshold Converged? Maximum Force 0.004655 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.514345 0.001800 NO RMS Displacement 0.181292 0.001200 NO Predicted change in Energy=-9.176250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099556 -1.697934 0.994411 2 6 0 -1.047631 0.835399 0.167386 3 6 0 0.368388 -0.504752 1.712045 4 1 0 0.495843 -2.643165 1.351788 5 1 0 0.946054 -0.559630 2.637286 6 16 0 1.577216 0.479548 -0.552296 7 8 0 0.968652 -0.703785 -1.170341 8 8 0 2.795780 0.523199 0.196861 9 6 0 -1.422894 -0.434812 -0.510533 10 6 0 -2.508796 -0.580473 -1.282319 11 1 0 -3.212601 0.216140 -1.479962 12 1 0 -2.771841 -1.507727 -1.771388 13 6 0 -1.636335 2.013366 -0.092145 14 1 0 -2.432605 2.139253 -0.809860 15 1 0 -1.370493 2.933583 0.405047 16 6 0 0.037858 0.722667 1.164415 17 1 0 0.323031 1.643086 1.677361 18 6 0 -0.527344 -1.587364 -0.234312 19 1 0 -0.571135 -2.430447 -0.927017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.901341 0.000000 3 C 1.418080 2.487385 0.000000 4 H 1.085460 3.985665 2.172289 0.000000 5 H 2.170561 3.467173 1.092145 2.489240 0.000000 6 S 3.052410 2.744885 2.749064 3.813954 3.413458 7 O 2.535708 2.867751 2.950946 3.216502 3.810423 8 O 3.583175 3.856182 3.040509 4.080372 3.248027 9 C 2.485596 1.487895 2.855423 3.467941 3.941606 10 C 3.638093 2.498268 4.153329 4.496785 5.224914 11 H 4.555939 2.790042 4.850987 5.472384 5.903216 12 H 3.991334 3.495996 4.795968 4.660602 5.844489 13 C 4.238829 1.342213 3.689842 5.321129 4.553991 14 H 4.938749 2.138504 4.603948 6.009996 5.530111 15 H 4.894828 2.136141 4.068673 5.956480 4.748875 16 C 2.427347 1.478195 1.384090 3.402012 2.153707 17 H 3.417422 2.193421 2.148597 4.302071 2.482251 18 C 1.383832 2.510347 2.400561 2.162716 3.387214 19 H 2.162935 3.477142 3.399361 2.525201 4.301869 6 7 8 9 10 6 S 0.000000 7 O 1.467176 0.000000 8 O 1.431097 2.590971 0.000000 9 C 3.136632 2.495433 4.383537 0.000000 10 C 4.283932 3.481435 5.616458 1.340170 0.000000 11 H 4.885928 4.292435 6.245531 2.136956 1.081201 12 H 4.934547 3.872838 6.244764 2.135547 1.080824 13 C 3.590439 3.915530 4.684844 2.492826 2.984243 14 H 4.347370 4.447624 5.564272 2.781173 2.761509 15 H 3.953199 4.602596 4.817792 3.491005 4.060976 16 C 2.318583 2.890022 2.929518 2.505794 3.764324 17 H 2.810369 3.746203 3.092008 3.486085 4.660812 18 C 2.966886 1.973542 3.960245 1.485491 2.457295 19 H 3.636468 2.326266 4.617710 2.209415 2.702439 11 12 13 14 15 11 H 0.000000 12 H 1.803029 0.000000 13 C 2.764177 4.062922 0.000000 14 H 2.180778 3.786830 1.079356 0.000000 15 H 3.785646 5.140611 1.079199 1.798622 0.000000 16 C 4.220756 4.635516 2.459222 3.465208 2.729147 17 H 4.950308 5.603546 2.665965 3.745127 2.480360 18 C 3.466247 2.721528 3.770322 4.224802 4.643128 19 H 3.779883 2.531301 4.645335 4.935682 5.584459 16 17 18 19 16 C 0.000000 17 H 1.091608 0.000000 18 C 2.759010 3.848823 0.000000 19 H 3.832374 4.916908 1.092038 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 0.154465 -1.638727 1.096781 2 6 0 -1.037927 0.905914 0.375125 3 6 0 0.591793 -0.430322 1.696325 4 1 0 0.577179 -2.584886 1.419767 5 1 0 1.327928 -0.472661 2.501989 6 16 0 1.395428 0.410745 -0.794484 7 8 0 0.643097 -0.769460 -1.234619 8 8 0 2.732001 0.432590 -0.283470 9 6 0 -1.575118 -0.373296 -0.162352 10 6 0 -2.789057 -0.503501 -0.715031 11 1 0 -3.489479 0.313693 -0.817980 12 1 0 -3.169431 -1.437554 -1.103673 13 6 0 -1.623618 2.096469 0.172443 14 1 0 -2.533776 2.227239 -0.392818 15 1 0 -1.239240 3.023703 0.568881 16 6 0 0.208271 0.787168 1.161223 17 1 0 0.614548 1.714413 1.569591 18 6 0 -0.684079 -1.550814 -0.000537 19 1 0 -0.883748 -2.418253 -0.633173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5768037 0.9482971 0.8587689 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 348.1137037294 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997773 -0.063621 -0.008584 0.018105 Ang= -7.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.683465260499E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002115578 0.001841091 0.001528431 2 6 -0.000217460 0.001363100 0.000128652 3 6 -0.000493348 -0.001012401 0.000423282 4 1 0.000159460 0.000010712 -0.000740841 5 1 0.000495924 -0.000089261 -0.000224257 6 16 0.002091961 -0.001451923 0.001414451 7 8 0.000500208 0.001271446 -0.002272080 8 8 0.002341881 0.001753351 -0.001477952 9 6 -0.000860311 0.000960271 0.000791923 10 6 0.000741620 0.000264277 -0.000257791 11 1 0.000083404 -0.000002645 0.000106855 12 1 0.000027657 -0.000034682 0.000031026 13 6 -0.000203221 -0.000928584 0.000044381 14 1 0.000121281 -0.000086641 -0.000048481 15 1 -0.000011035 -0.000061072 0.000075938 16 6 -0.002925952 -0.000263640 0.000387279 17 1 0.000419357 0.000035517 -0.000250342 18 6 0.000475815 -0.003347105 -0.000054906 19 1 -0.000631661 -0.000221811 0.000394432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347105 RMS 0.001073607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011804436 RMS 0.001847495 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 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01948 0.00221 0.00855 0.01054 0.01379 Eigenvalues --- 0.01683 0.01821 0.01937 0.02005 0.02029 Eigenvalues --- 0.02444 0.02858 0.04208 0.04433 0.04597 Eigenvalues --- 0.06038 0.07832 0.08388 0.08537 0.08615 Eigenvalues --- 0.09953 0.10323 0.10662 0.10803 0.10872 Eigenvalues --- 0.11006 0.14044 0.15045 0.15216 0.16744 Eigenvalues --- 0.17846 0.26143 0.26253 0.26622 0.26869 Eigenvalues --- 0.26952 0.27325 0.27980 0.28125 0.28350 Eigenvalues --- 0.37391 0.38340 0.39024 0.40437 0.48355 Eigenvalues --- 0.52576 0.62248 0.67108 0.75397 0.76833 Eigenvalues --- 1.33312 Eigenvectors required to have negative eigenvalues: R11 D6 D19 D21 D23 1 -0.70753 -0.21631 -0.21523 -0.19869 0.19152 D35 D29 D9 D38 D25 1 0.17727 -0.17615 -0.17486 0.16573 0.16394 RFO step: Lambda0=3.759934577D-04 Lambda=-1.10908758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05199270 RMS(Int)= 0.00145465 Iteration 2 RMS(Cart)= 0.00159209 RMS(Int)= 0.00013539 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00013539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67978 -0.00052 0.00000 -0.01239 -0.01232 2.66747 R2 2.05122 -0.00020 0.00000 -0.00043 -0.00043 2.05079 R3 2.61506 -0.00057 0.00000 0.01025 0.01034 2.62540 R4 2.81171 -0.00073 0.00000 0.00008 0.00000 2.81172 R5 2.53642 -0.00092 0.00000 -0.00169 -0.00169 2.53472 R6 2.79338 -0.00084 0.00000 -0.00063 -0.00075 2.79263 R7 2.06385 0.00008 0.00000 -0.00025 -0.00025 2.06360 R8 2.61555 0.00075 0.00000 0.00719 0.00718 2.62273 R9 2.77256 0.00206 0.00000 0.00945 0.00945 2.78202 R10 2.70438 0.00127 0.00000 -0.00323 -0.00323 2.70115 R11 3.72945 0.00555 0.00000 -0.07550 -0.07550 3.65396 R12 2.53255 -0.00065 0.00000 -0.00092 -0.00092 2.53164 R13 2.80717 0.00130 0.00000 0.00659 0.00666 2.81383 R14 2.04317 -0.00008 0.00000 -0.00001 -0.00001 2.04316 R15 2.04246 0.00001 0.00000 0.00000 0.00000 2.04246 R16 2.03969 -0.00007 0.00000 -0.00023 -0.00023 2.03946 R17 2.03939 -0.00002 0.00000 0.00011 0.00011 2.03950 R18 2.06284 0.00002 0.00000 -0.00022 -0.00022 2.06262 R19 2.06365 -0.00005 0.00000 -0.00103 -0.00103 2.06262 A1 2.09080 0.00047 0.00000 0.00697 0.00699 2.09778 A2 2.05781 0.00055 0.00000 0.00133 0.00107 2.05888 A3 2.12622 -0.00099 0.00000 -0.01068 -0.01061 2.11561 A4 2.15377 -0.00025 0.00000 -0.00159 -0.00132 2.15245 A5 2.01243 -0.00080 0.00000 -0.00291 -0.00345 2.00897 A6 2.11699 0.00105 0.00000 0.00451 0.00477 2.12176 A7 2.07912 -0.00021 0.00000 0.00324 0.00339 2.08251 A8 2.09516 0.00009 0.00000 -0.00293 -0.00324 2.09192 A9 2.10141 0.00015 0.00000 -0.00091 -0.00076 2.10065 A10 2.21218 0.00338 0.00000 0.03455 0.03455 2.24673 A11 2.06658 0.01180 0.00000 0.02102 0.02102 2.08760 A12 2.16462 -0.00080 0.00000 -0.00043 -0.00031 2.16431 A13 2.01041 0.00138 0.00000 0.00213 0.00178 2.01219 A14 2.10742 -0.00059 0.00000 -0.00117 -0.00104 2.10638 A15 2.15632 -0.00011 0.00000 -0.00080 -0.00080 2.15552 A16 2.15440 0.00000 0.00000 0.00037 0.00037 2.15476 A17 1.97247 0.00010 0.00000 0.00043 0.00043 1.97290 A18 2.15857 -0.00009 0.00000 -0.00013 -0.00013 2.15844 A19 2.15462 -0.00002 0.00000 -0.00074 -0.00074 2.15388 A20 1.96993 0.00011 0.00000 0.00087 0.00087 1.97080 A21 2.10582 0.00022 0.00000 -0.00658 -0.00714 2.09868 A22 2.03139 0.00001 0.00000 0.00101 0.00116 2.03255 A23 2.09373 -0.00013 0.00000 -0.00136 -0.00121 2.09252 A24 1.68454 0.00237 0.00000 0.01526 0.01524 1.69979 A25 2.09463 -0.00159 0.00000 -0.01136 -0.01168 2.08295 A26 2.11730 0.00128 0.00000 0.00146 0.00122 2.11852 A27 1.59222 0.00139 0.00000 0.00443 0.00458 1.59681 A28 1.64606 -0.00248 0.00000 0.01585 0.01580 1.66185 A29 2.04527 -0.00002 0.00000 0.00117 0.00097 2.04624 D1 -0.03513 0.00073 0.00000 0.01409 0.01398 -0.02116 D2 2.97583 0.00102 0.00000 0.00880 0.00867 2.98450 D3 -3.04073 0.00059 0.00000 0.03419 0.03422 -3.00651 D4 -0.02977 0.00088 0.00000 0.02891 0.02892 -0.00085 D5 1.18117 0.00244 0.00000 -0.02712 -0.02718 1.15399 D6 -0.48065 -0.00032 0.00000 -0.03939 -0.03935 -0.52000 D7 2.91071 0.00126 0.00000 0.00174 0.00170 2.91241 D8 -1.82150 0.00217 0.00000 -0.00806 -0.00818 -1.82969 D9 2.79986 -0.00059 0.00000 -0.02033 -0.02035 2.77951 D10 -0.09197 0.00099 0.00000 0.02080 0.02070 -0.07127 D11 -0.19058 -0.00033 0.00000 0.07150 0.07144 -0.11914 D12 2.99200 -0.00007 0.00000 0.05689 0.05685 3.04886 D13 2.95297 -0.00073 0.00000 0.06502 0.06493 3.01790 D14 -0.14763 -0.00047 0.00000 0.05041 0.05034 -0.09728 D15 0.00430 -0.00029 0.00000 -0.00396 -0.00399 0.00030 D16 3.13226 -0.00027 0.00000 -0.00356 -0.00360 3.12866 D17 -3.13937 0.00012 0.00000 0.00288 0.00291 -3.13646 D18 -0.01141 0.00015 0.00000 0.00328 0.00331 -0.00810 D19 -0.33500 0.00024 0.00000 -0.06588 -0.06584 -0.40085 D20 -3.13487 -0.00005 0.00000 -0.04381 -0.04379 3.10452 D21 2.80851 -0.00015 0.00000 -0.07221 -0.07222 2.73629 D22 0.00864 -0.00044 0.00000 -0.05014 -0.05016 -0.04153 D23 0.44657 -0.00025 0.00000 0.02661 0.02655 0.47312 D24 -3.04886 0.00008 0.00000 0.00417 0.00414 -3.04471 D25 -2.82734 0.00001 0.00000 0.02157 0.02150 -2.80584 D26 -0.03958 0.00034 0.00000 -0.00088 -0.00090 -0.04049 D27 1.75082 0.00596 0.00000 0.10862 0.10862 1.85944 D28 -0.88788 0.00272 0.00000 -0.01365 -0.01352 -0.90140 D29 1.21348 0.00153 0.00000 -0.02309 -0.02314 1.19034 D30 -3.02103 0.00148 0.00000 -0.02049 -0.02057 -3.04161 D31 -0.00197 0.00008 0.00000 -0.00613 -0.00610 -0.00808 D32 3.14031 0.00013 0.00000 -0.00404 -0.00401 3.13630 D33 3.09645 -0.00015 0.00000 0.00932 0.00930 3.10575 D34 -0.04445 -0.00010 0.00000 0.01142 0.01139 -0.03306 D35 0.56097 0.00044 0.00000 -0.00255 -0.00271 0.55826 D36 -1.15381 -0.00296 0.00000 -0.02164 -0.02169 -1.17550 D37 -2.82031 -0.00089 0.00000 -0.04188 -0.04195 -2.86226 D38 -2.54109 0.00070 0.00000 -0.01665 -0.01679 -2.55788 D39 2.02732 -0.00270 0.00000 -0.03575 -0.03577 1.99155 D40 0.36082 -0.00063 0.00000 -0.05598 -0.05603 0.30479 Item Value Threshold Converged? Maximum Force 0.011804 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.206175 0.001800 NO RMS Displacement 0.052092 0.001200 NO Predicted change in Energy=-3.882714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069581 -1.695072 1.026505 2 6 0 -1.048731 0.836527 0.175724 3 6 0 0.365229 -0.501872 1.720317 4 1 0 0.434779 -2.647159 1.397837 5 1 0 0.947069 -0.550052 2.643155 6 16 0 1.578435 0.450805 -0.564244 7 8 0 0.955928 -0.753333 -1.138569 8 8 0 2.843991 0.578888 0.087758 9 6 0 -1.413090 -0.429979 -0.514957 10 6 0 -2.472540 -0.564300 -1.323832 11 1 0 -3.163280 0.238665 -1.540867 12 1 0 -2.726378 -1.487665 -1.824977 13 6 0 -1.670892 2.003491 -0.048420 14 1 0 -2.485779 2.122794 -0.745896 15 1 0 -1.415368 2.920439 0.460211 16 6 0 0.059165 0.724583 1.147281 17 1 0 0.368571 1.647818 1.640498 18 6 0 -0.527369 -1.590936 -0.223681 19 1 0 -0.588619 -2.447489 -0.897417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.895417 0.000000 3 C 1.411563 2.485228 0.000000 4 H 1.085232 3.978747 2.170504 0.000000 5 H 2.166706 3.463241 1.092012 2.492211 0.000000 6 S 3.067883 2.756508 2.756570 3.841235 3.418735 7 O 2.521909 2.876400 2.930083 3.208041 3.787194 8 O 3.708031 3.902230 3.158726 4.234145 3.376814 9 C 2.484930 1.487896 2.857278 3.462556 3.944420 10 C 3.642129 2.497642 4.162171 4.494251 5.237453 11 H 4.558742 2.788448 4.861491 5.469003 5.918031 12 H 3.998918 3.495593 4.806134 4.660887 5.859824 13 C 4.226591 1.341316 3.681176 5.306039 4.540802 14 H 4.924161 2.137515 4.593399 5.989800 5.514909 15 H 4.881465 2.134958 4.058399 5.941408 4.731877 16 C 2.422689 1.477798 1.387889 3.401839 2.156550 17 H 3.411935 2.193741 2.151174 4.302336 2.484073 18 C 1.389301 2.514741 2.400400 2.161171 3.387648 19 H 2.168140 3.485411 3.398202 2.520992 4.300494 6 7 8 9 10 6 S 0.000000 7 O 1.472179 0.000000 8 O 1.429386 2.616003 0.000000 9 C 3.118883 2.470971 4.416313 0.000000 10 C 4.244739 3.438669 5.618270 1.339684 0.000000 11 H 4.845891 4.256029 6.233416 2.136057 1.081193 12 H 4.886566 3.817038 6.241651 2.135316 1.080826 13 C 3.637999 3.960894 4.736265 2.491163 2.977056 14 H 4.398452 4.502404 5.611156 2.778604 2.748574 15 H 4.013908 4.655721 4.874805 3.489449 4.055098 16 C 2.304876 2.865925 2.983132 2.502715 3.765255 17 H 2.785228 3.719372 3.111482 3.483898 4.663971 18 C 2.952812 1.933590 4.021343 1.489015 2.459269 19 H 3.634175 2.305199 4.681061 2.212776 2.697664 11 12 13 14 15 11 H 0.000000 12 H 1.803280 0.000000 13 C 2.751224 4.056892 0.000000 14 H 2.154282 3.775939 1.079234 0.000000 15 H 3.775106 5.135388 1.079255 1.799086 0.000000 16 C 4.224501 4.635472 2.461382 3.466389 2.732782 17 H 4.957900 5.605308 2.671770 3.750705 2.488992 18 C 3.468493 2.722214 3.776012 4.230823 4.648522 19 H 3.776021 2.520247 4.658683 4.950723 5.598331 16 17 18 19 16 C 0.000000 17 H 1.091494 0.000000 18 C 2.754122 3.842838 0.000000 19 H 3.829158 4.912103 1.091491 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 0.109979 -1.618424 1.157477 2 6 0 -1.045897 0.914554 0.362860 3 6 0 0.559048 -0.406487 1.724977 4 1 0 0.498718 -2.566070 1.516052 5 1 0 1.285097 -0.434433 2.540184 6 16 0 1.405272 0.378212 -0.778387 7 8 0 0.653774 -0.824440 -1.173596 8 8 0 2.765791 0.482863 -0.352737 9 6 0 -1.564700 -0.367369 -0.186096 10 6 0 -2.748622 -0.495008 -0.799929 11 1 0 -3.437490 0.325701 -0.944420 12 1 0 -3.114831 -1.430010 -1.199735 13 6 0 -1.655679 2.095118 0.179657 14 1 0 -2.571141 2.215355 -0.379108 15 1 0 -1.286780 3.024013 0.586915 16 6 0 0.204390 0.802380 1.142659 17 1 0 0.624018 1.734431 1.525481 18 6 0 -0.683793 -1.550152 0.019311 19 1 0 -0.886804 -2.435435 -0.586010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5641280 0.9422521 0.8562138 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7849926379 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.007732 0.005333 -0.000062 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644963016271E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100731 0.000208120 0.000734413 2 6 0.000080520 -0.000145729 0.000128212 3 6 0.000353058 -0.001068795 0.000326394 4 1 -0.000034451 -0.000052407 -0.000036397 5 1 0.000017505 -0.000008187 0.000017535 6 16 -0.000502642 0.000349727 0.000543843 7 8 -0.000523459 -0.000510736 -0.000365972 8 8 0.000080808 -0.000066768 0.000155645 9 6 -0.000321995 -0.000026428 0.000015294 10 6 0.000141503 -0.000071586 -0.000217429 11 1 -0.000015126 0.000002153 -0.000005207 12 1 -0.000006339 -0.000001762 0.000003294 13 6 0.000011766 0.000032477 0.000046879 14 1 0.000012228 0.000021406 -0.000039055 15 1 -0.000011328 0.000001768 0.000015278 16 6 0.000114137 0.000883451 -0.000786565 17 1 0.000032601 0.000087635 0.000072657 18 6 0.000633984 0.000527661 -0.000808701 19 1 -0.000163501 -0.000161996 0.000199882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068795 RMS 0.000335813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359395 RMS 0.000344508 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 3 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02972 0.00246 0.00920 0.01056 0.01226 Eigenvalues --- 0.01684 0.01820 0.01937 0.02003 0.02039 Eigenvalues --- 0.02445 0.02855 0.04197 0.04434 0.04591 Eigenvalues --- 0.05918 0.07876 0.08365 0.08536 0.08614 Eigenvalues --- 0.09950 0.10303 0.10639 0.10798 0.10869 Eigenvalues --- 0.10976 0.14034 0.14979 0.15206 0.16716 Eigenvalues --- 0.17847 0.26142 0.26245 0.26620 0.26869 Eigenvalues --- 0.26952 0.27319 0.27980 0.28125 0.28337 Eigenvalues --- 0.37363 0.38284 0.38984 0.40382 0.48342 Eigenvalues --- 0.52573 0.62131 0.67015 0.75391 0.76833 Eigenvalues --- 1.33071 Eigenvectors required to have negative eigenvalues: R11 D19 D21 D6 D23 1 -0.71911 -0.24285 -0.22618 -0.20895 0.20466 D25 D9 D35 R9 A10 1 0.17672 -0.16309 0.15457 0.14024 -0.13427 RFO step: Lambda0=2.181275565D-05 Lambda=-4.34582760D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01815810 RMS(Int)= 0.00010859 Iteration 2 RMS(Cart)= 0.00019787 RMS(Int)= 0.00001968 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66747 -0.00029 0.00000 0.00146 0.00147 2.66893 R2 2.05079 0.00002 0.00000 0.00055 0.00055 2.05134 R3 2.62540 0.00057 0.00000 -0.00209 -0.00210 2.62330 R4 2.81172 0.00016 0.00000 0.00051 0.00050 2.81222 R5 2.53472 0.00004 0.00000 0.00013 0.00013 2.53485 R6 2.79263 0.00007 0.00000 0.00015 0.00016 2.79280 R7 2.06360 0.00002 0.00000 -0.00019 -0.00019 2.06342 R8 2.62273 0.00097 0.00000 0.00016 0.00017 2.62290 R9 2.78202 0.00033 0.00000 -0.00226 -0.00226 2.77976 R10 2.70115 0.00014 0.00000 0.00060 0.00060 2.70174 R11 3.65396 -0.00098 0.00000 0.02528 0.02528 3.67924 R12 2.53164 0.00004 0.00000 0.00023 0.00023 2.53187 R13 2.81383 -0.00005 0.00000 -0.00095 -0.00097 2.81286 R14 2.04316 0.00001 0.00000 -0.00009 -0.00009 2.04307 R15 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R16 2.03946 0.00002 0.00000 0.00017 0.00017 2.03963 R17 2.03950 0.00001 0.00000 0.00007 0.00007 2.03957 R18 2.06262 0.00012 0.00000 0.00042 0.00042 2.06304 R19 2.06262 0.00001 0.00000 0.00006 0.00006 2.06268 A1 2.09778 0.00003 0.00000 -0.00094 -0.00092 2.09687 A2 2.05888 -0.00002 0.00000 0.00290 0.00286 2.06174 A3 2.11561 -0.00004 0.00000 -0.00184 -0.00183 2.11378 A4 2.15245 -0.00001 0.00000 -0.00093 -0.00090 2.15154 A5 2.00897 0.00016 0.00000 0.00305 0.00300 2.01197 A6 2.12176 -0.00015 0.00000 -0.00211 -0.00209 2.11967 A7 2.08251 0.00009 0.00000 0.00025 0.00025 2.08277 A8 2.09192 -0.00019 0.00000 -0.00091 -0.00093 2.09098 A9 2.10065 0.00009 0.00000 0.00102 0.00103 2.10168 A10 2.24673 -0.00016 0.00000 -0.00231 -0.00231 2.24441 A11 2.08760 -0.00236 0.00000 -0.01163 -0.01163 2.07597 A12 2.16431 0.00028 0.00000 0.00074 0.00077 2.16508 A13 2.01219 -0.00022 0.00000 -0.00010 -0.00020 2.01199 A14 2.10638 -0.00006 0.00000 -0.00041 -0.00038 2.10600 A15 2.15552 0.00001 0.00000 0.00026 0.00026 2.15578 A16 2.15476 0.00000 0.00000 -0.00032 -0.00032 2.15444 A17 1.97290 -0.00001 0.00000 0.00006 0.00006 1.97296 A18 2.15844 0.00001 0.00000 -0.00002 -0.00002 2.15842 A19 2.15388 -0.00001 0.00000 0.00011 0.00011 2.15399 A20 1.97080 -0.00001 0.00000 -0.00009 -0.00009 1.97071 A21 2.09868 -0.00002 0.00000 0.00074 0.00071 2.09940 A22 2.03255 0.00003 0.00000 0.00078 0.00078 2.03334 A23 2.09252 -0.00002 0.00000 0.00042 0.00043 2.09295 A24 1.69979 -0.00015 0.00000 0.00203 0.00207 1.70186 A25 2.08295 0.00027 0.00000 0.00559 0.00553 2.08848 A26 2.11852 -0.00022 0.00000 -0.00405 -0.00404 2.11448 A27 1.59681 -0.00052 0.00000 -0.01297 -0.01297 1.58383 A28 1.66185 0.00059 0.00000 0.00654 0.00654 1.66839 A29 2.04624 -0.00003 0.00000 -0.00036 -0.00032 2.04592 D1 -0.02116 -0.00013 0.00000 0.00267 0.00269 -0.01847 D2 2.98450 -0.00022 0.00000 0.00569 0.00572 2.99022 D3 -3.00651 0.00003 0.00000 0.00204 0.00204 -3.00447 D4 -0.00085 -0.00006 0.00000 0.00505 0.00507 0.00422 D5 1.15399 -0.00068 0.00000 -0.00127 -0.00125 1.15274 D6 -0.52000 -0.00004 0.00000 0.01158 0.01161 -0.50838 D7 2.91241 -0.00012 0.00000 0.00687 0.00689 2.91930 D8 -1.82969 -0.00052 0.00000 -0.00201 -0.00200 -1.83168 D9 2.77951 0.00011 0.00000 0.01085 0.01087 2.79038 D10 -0.07127 0.00003 0.00000 0.00613 0.00615 -0.06512 D11 -0.11914 0.00013 0.00000 0.02829 0.02830 -0.09084 D12 3.04886 0.00001 0.00000 0.01854 0.01854 3.06739 D13 3.01790 0.00025 0.00000 0.03023 0.03024 3.04815 D14 -0.09728 0.00012 0.00000 0.02047 0.02048 -0.07681 D15 0.00030 0.00003 0.00000 0.00076 0.00076 0.00106 D16 3.12866 0.00004 0.00000 0.00064 0.00064 3.12931 D17 -3.13646 -0.00009 0.00000 -0.00131 -0.00131 -3.13777 D18 -0.00810 -0.00008 0.00000 -0.00143 -0.00143 -0.00952 D19 -0.40085 -0.00011 0.00000 -0.00431 -0.00431 -0.40516 D20 3.10452 -0.00007 0.00000 -0.01011 -0.01011 3.09441 D21 2.73629 0.00000 0.00000 -0.00241 -0.00241 2.73388 D22 -0.04153 0.00004 0.00000 -0.00821 -0.00821 -0.04973 D23 0.47312 0.00004 0.00000 -0.00995 -0.00995 0.46316 D24 -3.04471 0.00001 0.00000 -0.00388 -0.00388 -3.04860 D25 -2.80584 -0.00005 0.00000 -0.00696 -0.00696 -2.81280 D26 -0.04049 -0.00007 0.00000 -0.00089 -0.00089 -0.04137 D27 1.85944 -0.00024 0.00000 -0.01170 -0.01170 1.84774 D28 -0.90140 -0.00014 0.00000 0.01380 0.01382 -0.88758 D29 1.19034 0.00003 0.00000 0.01754 0.01752 1.20787 D30 -3.04161 -0.00001 0.00000 0.01617 0.01615 -3.02545 D31 -0.00808 -0.00007 0.00000 -0.00433 -0.00434 -0.01242 D32 3.13630 -0.00006 0.00000 -0.00381 -0.00381 3.13249 D33 3.10575 0.00006 0.00000 0.00593 0.00593 3.11168 D34 -0.03306 0.00007 0.00000 0.00645 0.00646 -0.02660 D35 0.55826 0.00000 0.00000 -0.02530 -0.02531 0.53295 D36 -1.17550 0.00043 0.00000 -0.02086 -0.02084 -1.19634 D37 -2.86226 0.00004 0.00000 -0.02145 -0.02144 -2.88370 D38 -2.55788 -0.00014 0.00000 -0.03473 -0.03474 -2.59261 D39 1.99155 0.00030 0.00000 -0.03029 -0.03027 1.96128 D40 0.30479 -0.00009 0.00000 -0.03088 -0.03086 0.27393 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.060734 0.001800 NO RMS Displacement 0.018189 0.001200 NO Predicted change in Energy=-1.101624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071361 -1.690990 1.033785 2 6 0 -1.053340 0.835313 0.182965 3 6 0 0.375728 -0.495431 1.721315 4 1 0 0.438709 -2.642333 1.405752 5 1 0 0.967968 -0.541168 2.637521 6 16 0 1.572262 0.442469 -0.571582 7 8 0 0.944767 -0.754034 -1.153327 8 8 0 2.839860 0.557570 0.079564 9 6 0 -1.414437 -0.429983 -0.512204 10 6 0 -2.458150 -0.558293 -1.342433 11 1 0 -3.140239 0.248220 -1.573006 12 1 0 -2.706702 -1.480325 -1.848655 13 6 0 -1.682491 1.999883 -0.034436 14 1 0 -2.500952 2.117417 -0.728158 15 1 0 -1.429743 2.916400 0.476435 16 6 0 0.060027 0.729025 1.149017 17 1 0 0.371753 1.654605 1.636837 18 6 0 -0.537069 -1.593873 -0.210181 19 1 0 -0.608609 -2.458320 -0.872780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.893278 0.000000 3 C 1.412338 2.485887 0.000000 4 H 1.085521 3.976863 2.170883 0.000000 5 H 2.167479 3.464857 1.091913 2.492441 0.000000 6 S 3.062932 2.759973 2.751132 3.835465 3.410433 7 O 2.534597 2.881689 2.941810 3.220349 3.796890 8 O 3.692038 3.904463 3.142627 4.214698 3.354751 9 C 2.487533 1.488162 2.863142 3.465140 3.950821 10 C 3.650732 2.498494 4.173892 4.504168 5.251534 11 H 4.568400 2.789850 4.875202 5.480617 5.935406 12 H 4.008801 3.496180 4.818307 4.672798 5.874606 13 C 4.223699 1.341386 3.680423 5.303187 4.541060 14 H 4.921912 2.137643 4.593712 5.987521 5.516275 15 H 4.877704 2.135117 4.055865 5.937529 4.730126 16 C 2.422784 1.477884 1.387978 3.402259 2.157172 17 H 3.412758 2.194509 2.151699 4.303668 2.485611 18 C 1.388190 2.514367 2.402176 2.159317 3.388618 19 H 2.164750 3.487176 3.398703 2.514446 4.299218 6 7 8 9 10 6 S 0.000000 7 O 1.470985 0.000000 8 O 1.429701 2.613752 0.000000 9 C 3.112084 2.466149 4.407322 0.000000 10 C 4.223737 3.413784 5.597869 1.339806 0.000000 11 H 4.821644 4.227047 6.211946 2.136271 1.081144 12 H 4.861850 3.787375 6.215738 2.135245 1.080825 13 C 3.647941 3.967173 4.748149 2.490856 2.976032 14 H 4.406931 4.505440 5.622261 2.777841 2.745650 15 H 4.028735 4.665459 4.893986 3.489401 4.054552 16 C 2.308555 2.878023 2.983387 2.505394 3.769049 17 H 2.790629 3.730269 3.117714 3.486310 4.667046 18 C 2.954077 1.946970 4.014512 1.488500 2.458653 19 H 3.641633 2.322988 4.679155 2.212131 2.692857 11 12 13 14 15 11 H 0.000000 12 H 1.803276 0.000000 13 C 2.749646 4.056137 0.000000 14 H 2.148571 3.773804 1.079326 0.000000 15 H 3.774280 5.134964 1.079293 1.799140 0.000000 16 C 4.228746 4.639188 2.460083 3.465550 2.730640 17 H 4.961361 5.608327 2.670634 3.749644 2.486775 18 C 3.468010 2.721176 3.775970 4.230699 4.648749 19 H 3.771581 2.512131 4.661717 4.953710 5.601986 16 17 18 19 16 C 0.000000 17 H 1.091714 0.000000 18 C 2.756773 3.845782 0.000000 19 H 3.833262 4.916852 1.091523 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 0.129979 -1.594565 1.186864 2 6 0 -1.053727 0.912789 0.360381 3 6 0 0.577404 -0.369744 1.729379 4 1 0 0.529031 -2.533322 1.558142 5 1 0 1.313734 -0.379009 2.535608 6 16 0 1.396300 0.372752 -0.789913 7 8 0 0.648208 -0.833930 -1.174715 8 8 0 2.757905 0.481174 -0.367633 9 6 0 -1.560204 -0.379909 -0.175381 10 6 0 -2.731633 -0.521518 -0.810032 11 1 0 -3.420952 0.293862 -0.979933 12 1 0 -3.086278 -1.464050 -1.202517 13 6 0 -1.679092 2.084060 0.169703 14 1 0 -2.599042 2.187816 -0.385158 15 1 0 -1.319680 3.021231 0.566450 16 6 0 0.202888 0.826532 1.133438 17 1 0 0.616788 1.769018 1.497097 18 6 0 -0.676005 -1.554503 0.057326 19 1 0 -0.880955 -2.456385 -0.522354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5596953 0.9420626 0.8595372 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7624918462 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007223 -0.001467 -0.003288 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644609177397E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093097 -0.000214322 -0.000369139 2 6 0.000078167 -0.000038380 -0.000092704 3 6 -0.000297011 0.000623778 -0.000115487 4 1 0.000025189 0.000018465 0.000025124 5 1 0.000024732 0.000003532 0.000000048 6 16 0.000317343 0.000155492 -0.000439951 7 8 0.000292731 0.000161850 0.000358300 8 8 -0.000084769 0.000029039 -0.000042507 9 6 0.000337323 0.000014421 0.000181867 10 6 -0.000079616 -0.000009027 0.000004448 11 1 -0.000011365 0.000002386 -0.000008084 12 1 -0.000001973 -0.000000724 -0.000004686 13 6 -0.000044077 0.000083329 0.000075226 14 1 -0.000016990 0.000003421 0.000020253 15 1 0.000003351 0.000003111 -0.000013007 16 6 -0.000051983 -0.000659253 0.000215573 17 1 0.000031874 -0.000044722 -0.000094298 18 6 -0.000481397 -0.000215902 0.000407989 19 1 0.000051569 0.000083506 -0.000108965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659253 RMS 0.000205181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451408 RMS 0.000196913 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 3 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03159 0.00137 0.00953 0.01058 0.01355 Eigenvalues --- 0.01704 0.01821 0.01937 0.02002 0.02041 Eigenvalues --- 0.02442 0.02859 0.04196 0.04433 0.04590 Eigenvalues --- 0.05851 0.07955 0.08360 0.08536 0.08614 Eigenvalues --- 0.09948 0.10310 0.10642 0.10799 0.10871 Eigenvalues --- 0.10983 0.14039 0.14974 0.15201 0.16713 Eigenvalues --- 0.17843 0.26142 0.26244 0.26621 0.26869 Eigenvalues --- 0.26952 0.27317 0.27980 0.28125 0.28339 Eigenvalues --- 0.37374 0.38300 0.38964 0.40379 0.48334 Eigenvalues --- 0.52577 0.62154 0.67088 0.75389 0.76836 Eigenvalues --- 1.33156 Eigenvectors required to have negative eigenvalues: R11 D6 D19 D23 D21 1 -0.73518 -0.21925 -0.21817 0.19745 -0.19551 D35 D25 D9 D38 R9 1 0.18252 0.16979 -0.16840 0.15262 0.14167 RFO step: Lambda0=3.133390169D-06 Lambda=-1.70024378D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00921639 RMS(Int)= 0.00002903 Iteration 2 RMS(Cart)= 0.00005125 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66893 0.00005 0.00000 -0.00038 -0.00038 2.66856 R2 2.05134 0.00000 0.00000 -0.00006 -0.00006 2.05128 R3 2.62330 -0.00032 0.00000 0.00006 0.00007 2.62337 R4 2.81222 -0.00013 0.00000 -0.00054 -0.00055 2.81167 R5 2.53485 0.00009 0.00000 0.00002 0.00002 2.53487 R6 2.79280 -0.00016 0.00000 0.00007 0.00007 2.79286 R7 2.06342 0.00001 0.00000 0.00011 0.00011 2.06352 R8 2.62290 -0.00062 0.00000 0.00009 0.00009 2.62299 R9 2.77976 0.00006 0.00000 0.00067 0.00067 2.78043 R10 2.70174 -0.00009 0.00000 0.00009 0.00009 2.70184 R11 3.67924 0.00061 0.00000 0.00046 0.00046 3.67970 R12 2.53187 0.00008 0.00000 0.00026 0.00026 2.53213 R13 2.81286 -0.00013 0.00000 -0.00048 -0.00048 2.81238 R14 2.04307 0.00001 0.00000 0.00004 0.00004 2.04310 R15 2.04246 0.00000 0.00000 0.00002 0.00002 2.04248 R16 2.03963 0.00000 0.00000 -0.00002 -0.00002 2.03962 R17 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R18 2.06304 -0.00007 0.00000 0.00012 0.00012 2.06316 R19 2.06268 0.00000 0.00000 0.00010 0.00010 2.06278 A1 2.09687 -0.00001 0.00000 0.00035 0.00035 2.09721 A2 2.06174 -0.00005 0.00000 -0.00112 -0.00112 2.06062 A3 2.11378 0.00006 0.00000 0.00070 0.00071 2.11449 A4 2.15154 0.00014 0.00000 0.00135 0.00136 2.15290 A5 2.01197 -0.00012 0.00000 -0.00124 -0.00127 2.01070 A6 2.11967 -0.00002 0.00000 -0.00011 -0.00010 2.11957 A7 2.08277 -0.00001 0.00000 0.00014 0.00015 2.08291 A8 2.09098 0.00002 0.00000 -0.00041 -0.00042 2.09057 A9 2.10168 -0.00001 0.00000 -0.00002 -0.00002 2.10166 A10 2.24441 0.00010 0.00000 0.00102 0.00102 2.24544 A11 2.07597 0.00145 0.00000 0.00443 0.00443 2.08040 A12 2.16508 -0.00003 0.00000 -0.00023 -0.00022 2.16486 A13 2.01199 0.00003 0.00000 0.00048 0.00046 2.01244 A14 2.10600 0.00000 0.00000 -0.00023 -0.00022 2.10578 A15 2.15578 0.00001 0.00000 0.00007 0.00007 2.15585 A16 2.15444 0.00000 0.00000 0.00001 0.00001 2.15445 A17 1.97296 -0.00001 0.00000 -0.00008 -0.00008 1.97288 A18 2.15842 0.00001 0.00000 0.00009 0.00009 2.15851 A19 2.15399 0.00000 0.00000 -0.00004 -0.00004 2.15396 A20 1.97071 -0.00001 0.00000 -0.00006 -0.00006 1.97065 A21 2.09940 0.00012 0.00000 -0.00114 -0.00117 2.09823 A22 2.03334 -0.00008 0.00000 -0.00042 -0.00042 2.03292 A23 2.09295 -0.00004 0.00000 -0.00039 -0.00039 2.09256 A24 1.70186 0.00016 0.00000 -0.00306 -0.00306 1.69880 A25 2.08848 -0.00002 0.00000 0.00133 0.00133 2.08981 A26 2.11448 -0.00001 0.00000 0.00022 0.00022 2.11470 A27 1.58383 0.00003 0.00000 -0.00039 -0.00038 1.58345 A28 1.66839 -0.00018 0.00000 -0.00028 -0.00028 1.66811 A29 2.04592 0.00003 0.00000 -0.00050 -0.00050 2.04542 D1 -0.01847 0.00005 0.00000 0.00103 0.00103 -0.01743 D2 2.99022 0.00000 0.00000 -0.00139 -0.00139 2.98882 D3 -3.00447 0.00002 0.00000 0.00148 0.00148 -3.00299 D4 0.00422 -0.00002 0.00000 -0.00095 -0.00095 0.00327 D5 1.15274 0.00012 0.00000 -0.00161 -0.00161 1.15112 D6 -0.50838 0.00000 0.00000 0.00038 0.00038 -0.50801 D7 2.91930 0.00001 0.00000 -0.00385 -0.00386 2.91544 D8 -1.83168 0.00010 0.00000 -0.00113 -0.00113 -1.83281 D9 2.79038 -0.00002 0.00000 0.00086 0.00086 2.79125 D10 -0.06512 -0.00001 0.00000 -0.00337 -0.00337 -0.06849 D11 -0.09084 -0.00002 0.00000 0.01714 0.01713 -0.07371 D12 3.06739 0.00001 0.00000 0.01567 0.01567 3.08307 D13 3.04815 -0.00007 0.00000 0.01396 0.01396 3.06210 D14 -0.07681 -0.00005 0.00000 0.01250 0.01250 -0.06431 D15 0.00106 -0.00001 0.00000 -0.00036 -0.00036 0.00070 D16 3.12931 -0.00002 0.00000 -0.00040 -0.00040 3.12891 D17 -3.13777 0.00005 0.00000 0.00301 0.00301 -3.13476 D18 -0.00952 0.00004 0.00000 0.00297 0.00297 -0.00655 D19 -0.40516 -0.00002 0.00000 -0.01345 -0.01345 -0.41861 D20 3.09441 -0.00002 0.00000 -0.00752 -0.00752 3.08690 D21 2.73388 -0.00007 0.00000 -0.01656 -0.01656 2.71732 D22 -0.04973 -0.00007 0.00000 -0.01063 -0.01063 -0.06036 D23 0.46316 0.00006 0.00000 0.00763 0.00762 0.47079 D24 -3.04860 0.00006 0.00000 0.00147 0.00147 -3.04712 D25 -2.81280 0.00002 0.00000 0.00519 0.00518 -2.80761 D26 -0.04137 0.00002 0.00000 -0.00097 -0.00097 -0.04234 D27 1.84774 0.00001 0.00000 0.00633 0.00633 1.85407 D28 -0.88758 -0.00019 0.00000 -0.01102 -0.01101 -0.89859 D29 1.20787 -0.00019 0.00000 -0.01001 -0.01001 1.19786 D30 -3.02545 -0.00017 0.00000 -0.01057 -0.01057 -3.03603 D31 -0.01242 0.00001 0.00000 0.00032 0.00033 -0.01209 D32 3.13249 0.00001 0.00000 0.00010 0.00010 3.13258 D33 3.11168 -0.00001 0.00000 0.00187 0.00187 3.11355 D34 -0.02660 -0.00002 0.00000 0.00164 0.00164 -0.02496 D35 0.53295 0.00003 0.00000 -0.00638 -0.00638 0.52657 D36 -1.19634 -0.00017 0.00000 -0.00276 -0.00276 -1.19910 D37 -2.88370 0.00002 0.00000 -0.00221 -0.00221 -2.88591 D38 -2.59261 0.00006 0.00000 -0.00779 -0.00779 -2.60040 D39 1.96128 -0.00014 0.00000 -0.00417 -0.00417 1.95711 D40 0.27393 0.00005 0.00000 -0.00362 -0.00362 0.27031 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.029594 0.001800 NO RMS Displacement 0.009223 0.001200 NO Predicted change in Energy=-6.952313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067121 -1.691493 1.038449 2 6 0 -1.052928 0.835015 0.182361 3 6 0 0.376269 -0.494311 1.720592 4 1 0 0.431048 -2.642735 1.413929 5 1 0 0.969787 -0.538073 2.636135 6 16 0 1.571828 0.440974 -0.576925 7 8 0 0.946246 -0.762833 -1.146427 8 8 0 2.839266 0.566505 0.072712 9 6 0 -1.413437 -0.429853 -0.513276 10 6 0 -2.452158 -0.555679 -1.350342 11 1 0 -3.129798 0.252914 -1.586763 12 1 0 -2.700579 -1.477546 -1.856954 13 6 0 -1.688175 1.997994 -0.025693 14 1 0 -2.512500 2.115105 -0.712498 15 1 0 -1.434888 2.913518 0.486689 16 6 0 0.065951 0.728652 1.142069 17 1 0 0.382657 1.655119 1.625118 18 6 0 -0.541271 -1.595871 -0.205692 19 1 0 -0.613737 -2.461251 -0.867056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.893205 0.000000 3 C 1.412139 2.485128 0.000000 4 H 1.085491 3.976643 2.170892 0.000000 5 H 2.167437 3.463777 1.091969 2.492715 0.000000 6 S 3.069364 2.760639 2.753671 3.843715 3.412439 7 O 2.531591 2.883660 2.935434 3.217900 3.789306 8 O 3.703511 3.902985 3.147569 4.230555 3.359491 9 C 2.488300 1.487874 2.863105 3.465991 3.950982 10 C 3.652829 2.498210 4.175452 4.506648 5.253762 11 H 4.570858 2.789629 4.877442 5.483481 5.938444 12 H 4.011146 3.495926 4.820018 4.675834 5.877247 13 C 4.222058 1.341398 3.677367 5.300942 4.536709 14 H 4.920411 2.137699 4.590639 5.985250 5.511717 15 H 4.875099 2.135108 4.051679 5.934092 4.723988 16 C 2.422362 1.477918 1.388028 3.401978 2.157253 17 H 3.412265 2.194316 2.151558 4.303312 2.485351 18 C 1.388226 2.514276 2.401225 2.159746 3.387951 19 H 2.164959 3.487052 3.397777 2.515434 4.298663 6 7 8 9 10 6 S 0.000000 7 O 1.471338 0.000000 8 O 1.429750 2.614758 0.000000 9 C 3.110337 2.465737 4.406994 0.000000 10 C 4.217102 3.410813 5.593169 1.339945 0.000000 11 H 4.812528 4.223716 6.203379 2.136455 1.081164 12 H 4.855168 3.783516 6.212216 2.135384 1.080836 13 C 3.654558 3.977234 4.749376 2.491517 2.976510 14 H 4.416202 4.520371 5.626378 2.779288 2.746557 15 H 4.035479 4.674658 4.893694 3.489774 4.055225 16 C 2.303339 2.869958 2.976759 2.504174 3.768619 17 H 2.781595 3.720965 3.103220 3.485081 4.666601 18 C 2.958333 1.947213 4.022611 1.488247 2.458396 19 H 3.644692 2.322976 4.687611 2.211619 2.691572 11 12 13 14 15 11 H 0.000000 12 H 1.803254 0.000000 13 C 2.749639 4.056828 0.000000 14 H 2.147825 3.775221 1.079318 0.000000 15 H 3.775014 5.135765 1.079293 1.799100 0.000000 16 C 4.229144 4.638440 2.460053 3.465557 2.730510 17 H 4.961823 5.607562 2.670410 3.749396 2.486576 18 C 3.467829 2.720896 3.776725 4.232487 4.648928 19 H 3.770309 2.510474 4.663387 4.957038 5.603129 16 17 18 19 16 C 0.000000 17 H 1.091778 0.000000 18 C 2.754738 3.843753 0.000000 19 H 3.830671 4.914085 1.091575 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 0.123691 -1.594573 1.192896 2 6 0 -1.053081 0.913562 0.359166 3 6 0 0.575125 -0.369123 1.730126 4 1 0 0.518661 -2.533261 1.568601 5 1 0 1.311437 -0.377250 2.536461 6 16 0 1.396593 0.370358 -0.791988 7 8 0 0.651854 -0.842234 -1.165914 8 8 0 2.757525 0.487933 -0.369820 9 6 0 -1.559255 -0.378256 -0.178200 10 6 0 -2.725988 -0.516972 -0.822362 11 1 0 -3.410940 0.300514 -0.999768 12 1 0 -3.080715 -1.459011 -1.215982 13 6 0 -1.681731 2.084612 0.178089 14 1 0 -2.605401 2.189448 -0.370336 15 1 0 -1.321421 3.020506 0.577028 16 6 0 0.206675 0.825469 1.126954 17 1 0 0.624908 1.767943 1.485845 18 6 0 -0.680592 -1.555157 0.062079 19 1 0 -0.886112 -2.457579 -0.516655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5577069 0.9422079 0.8595807 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7660192690 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 0.000458 0.000255 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644203658345E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162654 -0.000058605 -0.000074413 2 6 0.000023791 0.000038321 0.000019722 3 6 0.000060284 0.000179186 -0.000038704 4 1 -0.000005691 0.000007639 0.000005741 5 1 -0.000006763 0.000008042 -0.000004828 6 16 -0.000031822 -0.000183794 -0.000108569 7 8 0.000247413 0.000151804 -0.000034557 8 8 0.000029774 -0.000020210 -0.000072928 9 6 -0.000013624 0.000013998 -0.000032719 10 6 -0.000030282 -0.000009698 0.000053198 11 1 0.000000942 -0.000000156 0.000004478 12 1 0.000000743 0.000001645 -0.000001709 13 6 0.000005386 -0.000019840 -0.000016994 14 1 0.000001455 -0.000001701 0.000003047 15 1 0.000002992 -0.000003337 -0.000001338 16 6 -0.000127635 0.000050888 0.000266099 17 1 -0.000020915 0.000006544 0.000029462 18 6 0.000018520 -0.000185495 0.000037518 19 1 0.000008086 0.000024768 -0.000032504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266099 RMS 0.000078248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510753 RMS 0.000109455 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 3 4 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03215 0.00133 0.00963 0.01070 0.01299 Eigenvalues --- 0.01706 0.01837 0.01944 0.02004 0.02044 Eigenvalues --- 0.02444 0.02861 0.04194 0.04433 0.04590 Eigenvalues --- 0.05904 0.07981 0.08412 0.08536 0.08615 Eigenvalues --- 0.09948 0.10301 0.10639 0.10798 0.10869 Eigenvalues --- 0.10975 0.14088 0.14970 0.15198 0.16705 Eigenvalues --- 0.17856 0.26143 0.26243 0.26624 0.26869 Eigenvalues --- 0.26952 0.27319 0.27980 0.28126 0.28336 Eigenvalues --- 0.37367 0.38294 0.38980 0.40371 0.48338 Eigenvalues --- 0.52572 0.62137 0.67041 0.75388 0.76835 Eigenvalues --- 1.33284 Eigenvectors required to have negative eigenvalues: R11 D6 D35 D38 D23 1 -0.74401 -0.22649 0.21368 0.19307 0.18248 D19 D9 D25 D21 R9 1 -0.17952 -0.17677 0.15940 -0.14825 0.14097 RFO step: Lambda0=1.852427027D-06 Lambda=-4.92067057D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00671438 RMS(Int)= 0.00001130 Iteration 2 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66856 0.00022 0.00000 0.00000 0.00000 2.66855 R2 2.05128 -0.00001 0.00000 -0.00006 -0.00006 2.05122 R3 2.62337 -0.00002 0.00000 0.00036 0.00036 2.62373 R4 2.81167 0.00010 0.00000 0.00018 0.00017 2.81185 R5 2.53487 -0.00002 0.00000 0.00001 0.00001 2.53488 R6 2.79286 0.00000 0.00000 -0.00013 -0.00013 2.79273 R7 2.06352 -0.00001 0.00000 0.00000 0.00000 2.06352 R8 2.62299 -0.00007 0.00000 -0.00013 -0.00012 2.62287 R9 2.78043 -0.00024 0.00000 0.00008 0.00008 2.78050 R10 2.70184 -0.00001 0.00000 -0.00017 -0.00017 2.70167 R11 3.67970 0.00027 0.00000 -0.00494 -0.00494 3.67476 R12 2.53213 -0.00001 0.00000 -0.00013 -0.00013 2.53199 R13 2.81238 0.00009 0.00000 0.00041 0.00041 2.81279 R14 2.04310 0.00000 0.00000 0.00001 0.00001 2.04312 R15 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R16 2.03962 0.00000 0.00000 -0.00003 -0.00003 2.03959 R17 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R18 2.06316 0.00001 0.00000 -0.00011 -0.00011 2.06305 R19 2.06278 0.00000 0.00000 -0.00008 -0.00008 2.06270 A1 2.09721 -0.00003 0.00000 -0.00005 -0.00005 2.09716 A2 2.06062 0.00008 0.00000 0.00004 0.00003 2.06065 A3 2.11449 -0.00005 0.00000 -0.00004 -0.00004 2.11445 A4 2.15290 -0.00004 0.00000 -0.00040 -0.00040 2.15250 A5 2.01070 0.00005 0.00000 0.00010 0.00009 2.01080 A6 2.11957 -0.00001 0.00000 0.00030 0.00031 2.11987 A7 2.08291 -0.00003 0.00000 -0.00014 -0.00014 2.08277 A8 2.09057 0.00008 0.00000 0.00041 0.00041 2.09098 A9 2.10166 -0.00004 0.00000 -0.00018 -0.00018 2.10148 A10 2.24544 -0.00009 0.00000 -0.00022 -0.00022 2.24521 A11 2.08040 0.00051 0.00000 0.00011 0.00011 2.08051 A12 2.16486 -0.00007 0.00000 0.00002 0.00002 2.16488 A13 2.01244 0.00011 0.00000 -0.00007 -0.00008 2.01236 A14 2.10578 -0.00004 0.00000 0.00002 0.00002 2.10580 A15 2.15585 0.00000 0.00000 -0.00006 -0.00006 2.15579 A16 2.15445 0.00000 0.00000 0.00006 0.00006 2.15451 A17 1.97288 0.00000 0.00000 0.00000 0.00000 1.97288 A18 2.15851 0.00000 0.00000 0.00000 0.00000 2.15851 A19 2.15396 0.00000 0.00000 -0.00002 -0.00002 2.15393 A20 1.97065 0.00000 0.00000 0.00002 0.00002 1.97067 A21 2.09823 -0.00011 0.00000 0.00043 0.00042 2.09865 A22 2.03292 0.00006 0.00000 0.00013 0.00014 2.03305 A23 2.09256 0.00005 0.00000 0.00015 0.00016 2.09272 A24 1.69880 0.00015 0.00000 0.00103 0.00103 1.69983 A25 2.08981 -0.00021 0.00000 -0.00187 -0.00188 2.08793 A26 2.11470 0.00013 0.00000 0.00067 0.00067 2.11537 A27 1.58345 0.00019 0.00000 0.00300 0.00300 1.58645 A28 1.66811 -0.00025 0.00000 -0.00082 -0.00082 1.66730 A29 2.04542 0.00005 0.00000 0.00032 0.00032 2.04574 D1 -0.01743 0.00004 0.00000 -0.00050 -0.00050 -0.01794 D2 2.98882 0.00013 0.00000 0.00022 0.00022 2.98904 D3 -3.00299 -0.00001 0.00000 -0.00010 -0.00010 -3.00309 D4 0.00327 0.00007 0.00000 0.00062 0.00062 0.00389 D5 1.15112 0.00025 0.00000 0.00060 0.00060 1.15172 D6 -0.50801 -0.00002 0.00000 -0.00316 -0.00316 -0.51117 D7 2.91544 0.00008 0.00000 0.00045 0.00045 2.91590 D8 -1.83281 0.00020 0.00000 0.00100 0.00100 -1.83181 D9 2.79125 -0.00008 0.00000 -0.00276 -0.00276 2.78849 D10 -0.06849 0.00003 0.00000 0.00086 0.00086 -0.06763 D11 -0.07371 -0.00007 0.00000 -0.01313 -0.01313 -0.08684 D12 3.08307 0.00000 0.00000 -0.01050 -0.01050 3.07257 D13 3.06210 -0.00012 0.00000 -0.01208 -0.01208 3.05002 D14 -0.06431 -0.00006 0.00000 -0.00945 -0.00945 -0.07376 D15 0.00070 -0.00003 0.00000 -0.00012 -0.00012 0.00058 D16 3.12891 -0.00003 0.00000 -0.00007 -0.00007 3.12884 D17 -3.13476 0.00003 0.00000 -0.00123 -0.00123 -3.13599 D18 -0.00655 0.00003 0.00000 -0.00118 -0.00118 -0.00773 D19 -0.41861 0.00007 0.00000 0.00712 0.00712 -0.41149 D20 3.08690 0.00005 0.00000 0.00499 0.00499 3.09189 D21 2.71732 0.00002 0.00000 0.00815 0.00814 2.72546 D22 -0.06036 0.00000 0.00000 0.00601 0.00601 -0.05435 D23 0.47079 -0.00007 0.00000 -0.00243 -0.00243 0.46836 D24 -3.04712 -0.00006 0.00000 -0.00022 -0.00022 -3.04735 D25 -2.80761 0.00001 0.00000 -0.00170 -0.00170 -2.80931 D26 -0.04234 0.00003 0.00000 0.00051 0.00051 -0.04183 D27 1.85407 0.00015 0.00000 0.00116 0.00116 1.85523 D28 -0.89859 0.00015 0.00000 0.00063 0.00063 -0.89796 D29 1.19786 -0.00001 0.00000 -0.00070 -0.00070 1.19716 D30 -3.03603 0.00004 0.00000 -0.00009 -0.00009 -3.03611 D31 -0.01209 0.00003 0.00000 0.00055 0.00055 -0.01154 D32 3.13258 0.00003 0.00000 0.00063 0.00063 3.13322 D33 3.11355 -0.00003 0.00000 -0.00221 -0.00221 3.11134 D34 -0.02496 -0.00003 0.00000 -0.00213 -0.00213 -0.02709 D35 0.52657 0.00001 0.00000 0.00784 0.00784 0.53441 D36 -1.19910 -0.00025 0.00000 0.00510 0.00511 -1.19400 D37 -2.88591 -0.00007 0.00000 0.00444 0.00444 -2.88146 D38 -2.60040 0.00007 0.00000 0.01038 0.01038 -2.59003 D39 1.95711 -0.00019 0.00000 0.00764 0.00764 1.96475 D40 0.27031 -0.00001 0.00000 0.00698 0.00698 0.27728 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.022783 0.001800 NO RMS Displacement 0.006715 0.001200 NO Predicted change in Energy=-1.533985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068131 -1.692216 1.035249 2 6 0 -1.052098 0.835301 0.181384 3 6 0 0.374091 -0.496184 1.720838 4 1 0 0.432760 -2.643736 1.409244 5 1 0 0.965440 -0.541411 2.637710 6 16 0 1.572561 0.443515 -0.573740 7 8 0 0.948388 -0.759598 -1.146352 8 8 0 2.839769 0.568533 0.076247 9 6 0 -1.413441 -0.429924 -0.513366 10 6 0 -2.457352 -0.557982 -1.343494 11 1 0 -3.138753 0.248967 -1.574706 12 1 0 -2.706729 -1.480137 -1.849103 13 6 0 -1.683181 1.999562 -0.032120 14 1 0 -2.504015 2.117428 -0.722943 15 1 0 -1.429678 2.915502 0.479395 16 6 0 0.063073 0.727876 1.145178 17 1 0 0.377293 1.653496 1.631331 18 6 0 -0.537545 -1.594597 -0.210276 19 1 0 -0.608012 -2.458244 -0.874049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.893499 0.000000 3 C 1.412138 2.485314 0.000000 4 H 1.085457 3.976951 2.170832 0.000000 5 H 2.167347 3.464005 1.091968 2.492518 0.000000 6 S 3.068143 2.759083 2.753988 3.842199 3.413515 7 O 2.530615 2.882452 2.935981 3.216663 3.790386 8 O 3.703059 3.902415 3.149265 4.229568 3.362466 9 C 2.487297 1.487965 2.862050 3.464946 3.949783 10 C 3.650065 2.498246 4.172652 4.503409 5.250312 11 H 4.567731 2.789583 4.874006 5.479726 5.934101 12 H 4.008031 3.495988 4.817063 4.671957 5.873459 13 C 4.223221 1.341401 3.678856 5.302354 4.538693 14 H 4.921439 2.137691 4.592007 5.986615 5.513668 15 H 4.876830 2.135091 4.053932 5.936196 4.727067 16 C 2.422592 1.477851 1.387963 3.402083 2.157084 17 H 3.412430 2.194298 2.151545 4.303324 2.485223 18 C 1.388419 2.514471 2.401414 2.159868 3.388095 19 H 2.165500 3.486917 3.398183 2.516156 4.299122 6 7 8 9 10 6 S 0.000000 7 O 1.471380 0.000000 8 O 1.429661 2.614575 0.000000 9 C 3.111712 2.467305 4.408442 0.000000 10 C 4.223235 3.417394 5.598589 1.339874 0.000000 11 H 4.820400 4.231478 6.210515 2.136361 1.081171 12 H 4.862027 3.791163 6.218333 2.135353 1.080833 13 C 3.648902 3.972359 4.745173 2.491338 2.976588 14 H 4.409389 4.513938 5.620837 2.778899 2.746831 15 H 4.029050 4.669541 4.888657 3.489659 4.055137 16 C 2.305232 2.871841 2.979605 2.504269 3.768218 17 H 2.784790 3.723533 3.107929 3.485268 4.666415 18 C 2.956104 1.944597 4.020880 1.488462 2.458539 19 H 3.642154 2.319898 4.685257 2.211988 2.692849 11 12 13 14 15 11 H 0.000000 12 H 1.803258 0.000000 13 C 2.750063 4.056770 0.000000 14 H 2.149312 3.775156 1.079304 0.000000 15 H 3.775008 5.135602 1.079286 1.799094 0.000000 16 C 4.228335 4.638194 2.460207 3.465642 2.730802 17 H 4.961245 5.607519 2.670653 3.749636 2.486917 18 C 3.467951 2.721069 3.776533 4.231898 4.648929 19 H 3.771546 2.512377 4.662282 4.955243 5.602151 16 17 18 19 16 C 0.000000 17 H 1.091719 0.000000 18 C 2.755336 3.844288 0.000000 19 H 3.831318 4.914688 1.091535 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 0.121425 -1.600037 1.184350 2 6 0 -1.051309 0.913639 0.360660 3 6 0 0.572371 -0.377752 1.729146 4 1 0 0.515420 -2.540883 1.555557 5 1 0 1.306925 -0.390790 2.537016 6 16 0 1.397846 0.372478 -0.788828 7 8 0 0.651948 -0.837334 -1.169549 8 8 0 2.758895 0.486110 -0.366259 9 6 0 -1.560389 -0.376006 -0.179429 10 6 0 -2.731537 -0.512498 -0.815861 11 1 0 -3.418104 0.305444 -0.984760 12 1 0 -3.088666 -1.452963 -1.211062 13 6 0 -1.674891 2.087021 0.177152 14 1 0 -2.595745 2.195367 -0.375284 15 1 0 -1.312890 3.021481 0.577899 16 6 0 0.205504 0.820542 1.132539 17 1 0 0.623391 1.760697 1.497680 18 6 0 -0.680591 -1.554117 0.051934 19 1 0 -0.886098 -2.452955 -0.532280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588574 0.9423336 0.8590278 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7645307534 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001746 0.000118 0.000653 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644060202296E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020717 -0.000038172 -0.000033633 2 6 0.000006532 0.000005743 0.000006624 3 6 -0.000014415 0.000067256 -0.000000828 4 1 -0.000000529 0.000002311 0.000003518 5 1 -0.000004526 0.000001603 0.000001245 6 16 0.000019514 -0.000028252 -0.000055861 7 8 0.000071174 0.000052412 -0.000009992 8 8 0.000015403 -0.000006141 -0.000018178 9 6 0.000020802 0.000013778 -0.000001128 10 6 -0.000004298 -0.000004056 0.000001810 11 1 -0.000000095 0.000000260 -0.000000565 12 1 -0.000000386 0.000000471 -0.000000427 13 6 -0.000007622 -0.000003699 0.000010010 14 1 -0.000001177 0.000000377 0.000001734 15 1 0.000002187 -0.000000213 -0.000001887 16 6 -0.000040608 -0.000014962 0.000047099 17 1 -0.000000353 -0.000000066 0.000001434 18 6 -0.000049623 -0.000063599 0.000070208 19 1 0.000008737 0.000014949 -0.000021182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071174 RMS 0.000025771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260044 RMS 0.000040690 Search for a saddle point. Step number 11 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 3 4 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03048 0.00157 0.00992 0.01072 0.01119 Eigenvalues --- 0.01696 0.01835 0.01940 0.02005 0.02032 Eigenvalues --- 0.02439 0.02869 0.04177 0.04432 0.04587 Eigenvalues --- 0.05934 0.08043 0.08505 0.08543 0.08616 Eigenvalues --- 0.09948 0.10292 0.10641 0.10798 0.10869 Eigenvalues --- 0.10978 0.14100 0.14996 0.15201 0.16714 Eigenvalues --- 0.17867 0.26141 0.26241 0.26628 0.26869 Eigenvalues --- 0.26951 0.27318 0.27980 0.28126 0.28338 Eigenvalues --- 0.37335 0.38286 0.38965 0.40356 0.48334 Eigenvalues --- 0.52556 0.62130 0.66976 0.75388 0.76835 Eigenvalues --- 1.33258 Eigenvectors required to have negative eigenvalues: R11 D6 D35 D19 D23 1 -0.74397 -0.22299 0.19901 -0.19772 0.18995 D9 D25 D38 D21 A10 1 -0.18009 0.17181 0.16908 -0.16500 -0.14652 RFO step: Lambda0=2.710083302D-07 Lambda=-2.83302096D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126005 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66855 0.00006 0.00000 -0.00008 -0.00008 2.66847 R2 2.05122 0.00000 0.00000 -0.00002 -0.00002 2.05119 R3 2.62373 -0.00001 0.00000 0.00021 0.00021 2.62394 R4 2.81185 0.00001 0.00000 0.00002 0.00002 2.81187 R5 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R6 2.79273 -0.00002 0.00000 -0.00004 -0.00004 2.79269 R7 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R8 2.62287 -0.00003 0.00000 0.00013 0.00013 2.62300 R9 2.78050 -0.00004 0.00000 0.00024 0.00024 2.78074 R10 2.70167 0.00000 0.00000 0.00007 0.00007 2.70173 R11 3.67476 0.00013 0.00000 -0.00175 -0.00175 3.67301 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53200 R13 2.81279 0.00002 0.00000 0.00016 0.00016 2.81294 R14 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R19 2.06270 0.00000 0.00000 -0.00001 -0.00001 2.06269 A1 2.09716 0.00000 0.00000 0.00004 0.00004 2.09720 A2 2.06065 0.00000 0.00000 -0.00005 -0.00005 2.06060 A3 2.11445 0.00000 0.00000 -0.00001 -0.00001 2.11444 A4 2.15250 0.00000 0.00000 0.00004 0.00004 2.15254 A5 2.01080 0.00000 0.00000 -0.00003 -0.00003 2.01076 A6 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A7 2.08277 -0.00001 0.00000 0.00003 0.00003 2.08280 A8 2.09098 0.00002 0.00000 0.00004 0.00004 2.09102 A9 2.10148 -0.00001 0.00000 -0.00006 -0.00006 2.10142 A10 2.24521 -0.00003 0.00000 -0.00063 -0.00063 2.24458 A11 2.08051 0.00026 0.00000 0.00020 0.00020 2.08071 A12 2.16488 -0.00001 0.00000 0.00000 0.00000 2.16488 A13 2.01236 0.00003 0.00000 0.00007 0.00007 2.01243 A14 2.10580 -0.00002 0.00000 -0.00007 -0.00007 2.10573 A15 2.15579 0.00000 0.00000 0.00000 0.00000 2.15578 A16 2.15451 0.00000 0.00000 0.00002 0.00002 2.15453 A17 1.97288 0.00000 0.00000 -0.00002 -0.00002 1.97287 A18 2.15851 0.00000 0.00000 0.00004 0.00004 2.15855 A19 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A20 1.97067 0.00000 0.00000 0.00000 0.00000 1.97067 A21 2.09865 -0.00001 0.00000 -0.00042 -0.00042 2.09823 A22 2.03305 0.00001 0.00000 0.00009 0.00009 2.03314 A23 2.09272 0.00001 0.00000 0.00002 0.00002 2.09273 A24 1.69983 0.00006 0.00000 0.00054 0.00054 1.70037 A25 2.08793 -0.00004 0.00000 -0.00039 -0.00039 2.08753 A26 2.11537 0.00003 0.00000 0.00025 0.00025 2.11563 A27 1.58645 0.00005 0.00000 0.00032 0.00032 1.58678 A28 1.66730 -0.00009 0.00000 -0.00036 -0.00036 1.66693 A29 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 D1 -0.01794 0.00002 0.00000 0.00031 0.00031 -0.01763 D2 2.98904 0.00003 0.00000 0.00039 0.00039 2.98943 D3 -3.00309 -0.00001 0.00000 0.00051 0.00051 -3.00258 D4 0.00389 0.00001 0.00000 0.00059 0.00059 0.00448 D5 1.15172 0.00008 0.00000 -0.00044 -0.00044 1.15128 D6 -0.51117 0.00000 0.00000 -0.00105 -0.00105 -0.51222 D7 2.91590 0.00003 0.00000 -0.00046 -0.00046 2.91543 D8 -1.83181 0.00006 0.00000 -0.00024 -0.00024 -1.83205 D9 2.78849 -0.00002 0.00000 -0.00085 -0.00085 2.78763 D10 -0.06763 0.00000 0.00000 -0.00026 -0.00026 -0.06789 D11 -0.08684 -0.00001 0.00000 0.00186 0.00186 -0.08498 D12 3.07257 0.00001 0.00000 0.00182 0.00182 3.07439 D13 3.05002 -0.00003 0.00000 0.00130 0.00130 3.05132 D14 -0.07376 -0.00001 0.00000 0.00127 0.00127 -0.07250 D15 0.00058 -0.00001 0.00000 -0.00015 -0.00015 0.00043 D16 3.12884 -0.00001 0.00000 -0.00008 -0.00008 3.12876 D17 -3.13599 0.00001 0.00000 0.00044 0.00044 -3.13554 D18 -0.00773 0.00001 0.00000 0.00051 0.00051 -0.00722 D19 -0.41149 0.00001 0.00000 -0.00181 -0.00181 -0.41330 D20 3.09189 0.00001 0.00000 -0.00089 -0.00089 3.09100 D21 2.72546 -0.00001 0.00000 -0.00236 -0.00236 2.72310 D22 -0.05435 -0.00001 0.00000 -0.00143 -0.00143 -0.05578 D23 0.46836 -0.00001 0.00000 0.00090 0.00090 0.46926 D24 -3.04735 -0.00001 0.00000 -0.00004 -0.00004 -3.04739 D25 -2.80931 0.00001 0.00000 0.00099 0.00099 -2.80832 D26 -0.04183 0.00001 0.00000 0.00004 0.00004 -0.04179 D27 1.85523 0.00005 0.00000 0.00078 0.00078 1.85601 D28 -0.89796 0.00004 0.00000 -0.00040 -0.00040 -0.89836 D29 1.19716 0.00001 0.00000 -0.00069 -0.00069 1.19646 D30 -3.03611 0.00001 0.00000 -0.00068 -0.00068 -3.03679 D31 -0.01154 0.00001 0.00000 0.00007 0.00007 -0.01146 D32 3.13322 0.00001 0.00000 0.00006 0.00006 3.13327 D33 3.11134 -0.00001 0.00000 0.00011 0.00011 3.11145 D34 -0.02709 -0.00001 0.00000 0.00010 0.00010 -0.02700 D35 0.53441 0.00000 0.00000 0.00007 0.00007 0.53448 D36 -1.19400 -0.00009 0.00000 -0.00069 -0.00069 -1.19469 D37 -2.88146 -0.00001 0.00000 -0.00045 -0.00045 -2.88191 D38 -2.59003 0.00002 0.00000 0.00004 0.00004 -2.58999 D39 1.96475 -0.00007 0.00000 -0.00073 -0.00073 1.96402 D40 0.27728 0.00000 0.00000 -0.00049 -0.00049 0.27680 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004072 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-6.149260D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067565 -1.691881 1.035816 2 6 0 -1.052020 0.835491 0.181384 3 6 0 0.374033 -0.495689 1.720804 4 1 0 0.431307 -2.643442 1.410537 5 1 0 0.965142 -0.540721 2.637840 6 16 0 1.572780 0.442733 -0.574518 7 8 0 0.948433 -0.760936 -1.146095 8 8 0 2.840400 0.567432 0.074805 9 6 0 -1.413003 -0.429693 -0.513656 10 6 0 -2.456475 -0.557690 -1.344348 11 1 0 -3.137715 0.249300 -1.575913 12 1 0 -2.705631 -1.479813 -1.850124 13 6 0 -1.684303 1.999335 -0.030814 14 1 0 -2.505879 2.116959 -0.720788 15 1 0 -1.431046 2.915173 0.481006 16 6 0 0.063759 0.728318 1.144468 17 1 0 0.378357 1.654010 1.630222 18 6 0 -0.537252 -1.594503 -0.210270 19 1 0 -0.607750 -2.458230 -0.873928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.893291 0.000000 3 C 1.412093 2.485051 0.000000 4 H 1.085445 3.976688 2.170804 0.000000 5 H 2.167325 3.463680 1.091967 2.492527 0.000000 6 S 3.068456 2.759569 2.754294 3.842900 3.414037 7 O 2.530479 2.883157 2.935882 3.216771 3.790375 8 O 3.703600 3.903094 3.150001 4.230558 3.363591 9 C 2.487180 1.487979 2.861934 3.464777 3.949662 10 C 3.649980 2.498261 4.172622 4.503225 5.250293 11 H 4.567618 2.789595 4.873985 5.479485 5.934078 12 H 4.008022 3.496010 4.817090 4.671865 5.873525 13 C 4.222775 1.341397 3.678323 5.301762 4.537969 14 H 4.920929 2.137705 4.591426 5.985902 5.512861 15 H 4.876331 2.135068 4.053319 5.935537 4.726188 16 C 2.422640 1.477829 1.388030 3.402154 2.157107 17 H 3.412462 2.194329 2.151611 4.303390 2.485248 18 C 1.388531 2.514607 2.401433 2.159953 3.388123 19 H 2.165748 3.487070 3.398250 2.516490 4.299227 6 7 8 9 10 6 S 0.000000 7 O 1.471505 0.000000 8 O 1.429696 2.614326 0.000000 9 C 3.111227 2.466999 4.408173 0.000000 10 C 4.222367 3.416726 5.597927 1.339875 0.000000 11 H 4.819644 4.231067 6.209987 2.136364 1.081176 12 H 4.860880 3.790069 6.217317 2.135365 1.080833 13 C 3.650646 3.974198 4.747046 2.491369 2.976575 14 H 4.411336 4.516131 5.622873 2.778978 2.746819 15 H 4.031137 4.671527 4.891027 3.489672 4.055145 16 C 2.305128 2.871794 2.979899 2.504234 3.768236 17 H 2.784729 3.723558 3.108316 3.485255 4.666471 18 C 2.955544 1.943672 4.020419 1.488544 2.458563 19 H 3.641420 2.318747 4.684492 2.212055 2.692792 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 C 2.749975 4.056781 0.000000 14 H 2.149094 3.775191 1.079300 0.000000 15 H 3.774985 5.135624 1.079285 1.799089 0.000000 16 C 4.228400 4.638205 2.460182 3.465623 2.730744 17 H 4.961378 5.607552 2.670740 3.749718 2.487000 18 C 3.467996 2.721055 3.776719 4.232147 4.649076 19 H 3.771501 2.512242 4.662585 4.955673 5.602421 16 17 18 19 16 C 0.000000 17 H 1.091712 0.000000 18 C 2.755363 3.844293 0.000000 19 H 3.831309 4.914640 1.091529 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 0.121440 -1.597779 1.187345 2 6 0 -1.052011 0.913882 0.359274 3 6 0 0.571826 -0.374399 1.730026 4 1 0 0.515126 -2.537854 1.560793 5 1 0 1.305881 -0.385708 2.538375 6 16 0 1.397894 0.371720 -0.789309 7 8 0 0.652877 -0.839536 -1.167642 8 8 0 2.758999 0.486377 -0.367079 9 6 0 -1.559778 -0.376776 -0.179666 10 6 0 -2.730261 -0.514821 -0.816988 11 1 0 -3.417172 0.302485 -0.987592 12 1 0 -3.086466 -1.456011 -1.211296 13 6 0 -1.677231 2.086348 0.175508 14 1 0 -2.598542 2.193237 -0.376441 15 1 0 -1.316157 3.021483 0.575515 16 6 0 0.205058 0.822760 1.130929 17 1 0 0.622531 1.763685 1.494538 18 6 0 -0.679432 -1.554149 0.053892 19 1 0 -0.884174 -2.453948 -0.529098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586838 0.9422163 0.8590577 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7619942720 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000741 0.000132 -0.000245 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644064370005E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035067 0.000000219 -0.000003187 2 6 -0.000010346 -0.000001396 -0.000001720 3 6 -0.000008978 -0.000012108 -0.000009467 4 1 0.000001039 0.000000629 0.000000809 5 1 -0.000002102 -0.000001513 -0.000000468 6 16 0.000008643 -0.000007275 0.000018464 7 8 -0.000023799 -0.000000414 -0.000000199 8 8 0.000004212 0.000010584 -0.000000111 9 6 0.000008256 0.000004534 -0.000020122 10 6 -0.000000446 0.000000333 0.000005040 11 1 0.000000634 -0.000000361 0.000000168 12 1 0.000000590 0.000000243 -0.000000031 13 6 0.000004822 -0.000001253 -0.000005760 14 1 0.000000204 -0.000000476 -0.000000370 15 1 0.000000039 0.000000377 0.000000265 16 6 -0.000002625 -0.000017218 -0.000009482 17 1 0.000002597 -0.000002912 -0.000004308 18 6 -0.000021798 0.000027026 0.000032346 19 1 0.000003990 0.000000982 -0.000001867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035067 RMS 0.000010363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030520 RMS 0.000009528 Search for a saddle point. Step number 12 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 3 4 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03200 0.00184 0.00987 0.01071 0.01120 Eigenvalues --- 0.01692 0.01836 0.01941 0.02005 0.02054 Eigenvalues --- 0.02445 0.02874 0.04246 0.04432 0.04607 Eigenvalues --- 0.05926 0.08082 0.08530 0.08593 0.08617 Eigenvalues --- 0.09947 0.10290 0.10647 0.10798 0.10869 Eigenvalues --- 0.10977 0.14207 0.15035 0.15227 0.16709 Eigenvalues --- 0.17902 0.26141 0.26245 0.26628 0.26869 Eigenvalues --- 0.26951 0.27330 0.27980 0.28127 0.28337 Eigenvalues --- 0.37327 0.38283 0.39006 0.40366 0.48333 Eigenvalues --- 0.52548 0.62124 0.66936 0.75388 0.76834 Eigenvalues --- 1.33333 Eigenvectors required to have negative eigenvalues: R11 D19 D6 D23 D35 1 -0.75239 -0.21031 -0.20853 0.20376 0.18628 D25 D9 D21 D38 R9 1 0.18280 -0.18186 -0.17660 0.16272 0.14489 RFO step: Lambda0=1.418226255D-09 Lambda=-6.51561426D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044786 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66847 -0.00003 0.00000 -0.00006 -0.00006 2.66841 R2 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05118 R3 2.62394 -0.00001 0.00000 0.00000 0.00000 2.62394 R4 2.81187 -0.00002 0.00000 -0.00003 -0.00003 2.81184 R5 2.53487 0.00000 0.00000 -0.00001 -0.00001 2.53487 R6 2.79269 0.00000 0.00000 0.00000 0.00000 2.79270 R7 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R8 2.62300 0.00000 0.00000 0.00002 0.00002 2.62301 R9 2.78074 0.00002 0.00000 0.00001 0.00001 2.78075 R10 2.70173 0.00000 0.00000 -0.00002 -0.00002 2.70171 R11 3.67301 -0.00002 0.00000 0.00003 0.00003 3.67304 R12 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R13 2.81294 -0.00001 0.00000 -0.00003 -0.00003 2.81291 R14 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.06304 0.00000 0.00000 0.00001 0.00001 2.06304 R19 2.06269 0.00000 0.00000 0.00003 0.00003 2.06272 A1 2.09720 0.00001 0.00000 0.00007 0.00007 2.09727 A2 2.06060 -0.00002 0.00000 -0.00011 -0.00011 2.06049 A3 2.11444 0.00001 0.00000 0.00007 0.00007 2.11451 A4 2.15254 0.00000 0.00000 0.00002 0.00002 2.15256 A5 2.01076 -0.00001 0.00000 -0.00006 -0.00006 2.01070 A6 2.11987 0.00001 0.00000 0.00004 0.00004 2.11991 A7 2.08280 0.00000 0.00000 0.00002 0.00002 2.08282 A8 2.09102 0.00000 0.00000 -0.00002 -0.00002 2.09100 A9 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A10 2.24458 0.00003 0.00000 0.00030 0.00030 2.24488 A11 2.08071 -0.00002 0.00000 0.00013 0.00013 2.08084 A12 2.16488 0.00000 0.00000 0.00003 0.00003 2.16491 A13 2.01243 -0.00001 0.00000 -0.00007 -0.00007 2.01236 A14 2.10573 0.00001 0.00000 0.00004 0.00004 2.10577 A15 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A16 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A17 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A18 2.15855 0.00000 0.00000 -0.00001 -0.00001 2.15853 A19 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A20 1.97067 0.00000 0.00000 0.00000 0.00000 1.97067 A21 2.09823 0.00002 0.00000 0.00013 0.00013 2.09836 A22 2.03314 -0.00001 0.00000 -0.00005 -0.00005 2.03309 A23 2.09273 -0.00001 0.00000 -0.00006 -0.00006 2.09267 A24 1.70037 -0.00002 0.00000 -0.00013 -0.00013 1.70024 A25 2.08753 0.00003 0.00000 0.00020 0.00020 2.08774 A26 2.11563 -0.00001 0.00000 -0.00005 -0.00005 2.11558 A27 1.58678 -0.00001 0.00000 -0.00008 -0.00008 1.58670 A28 1.66693 0.00001 0.00000 -0.00010 -0.00010 1.66683 A29 2.04574 -0.00002 0.00000 -0.00007 -0.00007 2.04567 D1 -0.01763 0.00000 0.00000 -0.00015 -0.00015 -0.01778 D2 2.98943 -0.00001 0.00000 -0.00023 -0.00023 2.98921 D3 -3.00258 0.00000 0.00000 -0.00040 -0.00040 -3.00298 D4 0.00448 -0.00001 0.00000 -0.00048 -0.00048 0.00401 D5 1.15128 -0.00001 0.00000 0.00019 0.00019 1.15147 D6 -0.51222 0.00001 0.00000 0.00032 0.00032 -0.51190 D7 2.91543 0.00000 0.00000 -0.00002 -0.00002 2.91541 D8 -1.83205 -0.00001 0.00000 -0.00006 -0.00006 -1.83210 D9 2.78763 0.00001 0.00000 0.00007 0.00007 2.78771 D10 -0.06789 -0.00001 0.00000 -0.00027 -0.00027 -0.06817 D11 -0.08498 0.00000 0.00000 -0.00075 -0.00075 -0.08573 D12 3.07439 0.00000 0.00000 -0.00058 -0.00058 3.07381 D13 3.05132 0.00001 0.00000 -0.00057 -0.00057 3.05075 D14 -0.07250 0.00000 0.00000 -0.00040 -0.00040 -0.07290 D15 0.00043 0.00000 0.00000 0.00007 0.00007 0.00051 D16 3.12876 0.00000 0.00000 0.00006 0.00006 3.12882 D17 -3.13554 0.00000 0.00000 -0.00011 -0.00011 -3.13566 D18 -0.00722 0.00000 0.00000 -0.00012 -0.00012 -0.00734 D19 -0.41330 0.00000 0.00000 0.00031 0.00031 -0.41299 D20 3.09100 0.00000 0.00000 0.00027 0.00027 3.09127 D21 2.72310 0.00001 0.00000 0.00048 0.00048 2.72359 D22 -0.05578 0.00000 0.00000 0.00045 0.00045 -0.05533 D23 0.46926 0.00000 0.00000 0.00015 0.00015 0.46941 D24 -3.04739 0.00001 0.00000 0.00019 0.00019 -3.04720 D25 -2.80832 0.00000 0.00000 0.00008 0.00008 -2.80824 D26 -0.04179 0.00000 0.00000 0.00012 0.00012 -0.04167 D27 1.85601 0.00001 0.00000 -0.00005 -0.00005 1.85596 D28 -0.89836 -0.00001 0.00000 0.00020 0.00020 -0.89815 D29 1.19646 0.00002 0.00000 0.00039 0.00039 1.19685 D30 -3.03679 0.00000 0.00000 0.00030 0.00030 -3.03649 D31 -0.01146 0.00000 0.00000 0.00011 0.00011 -0.01135 D32 3.13327 0.00000 0.00000 0.00006 0.00006 3.13333 D33 3.11145 0.00000 0.00000 -0.00007 -0.00007 3.11138 D34 -0.02700 0.00000 0.00000 -0.00012 -0.00012 -0.02712 D35 0.53448 0.00000 0.00000 0.00015 0.00015 0.53463 D36 -1.19469 0.00002 0.00000 0.00032 0.00032 -1.19437 D37 -2.88191 0.00001 0.00000 0.00048 0.00048 -2.88144 D38 -2.58999 -0.00001 0.00000 0.00031 0.00031 -2.58968 D39 1.96402 0.00002 0.00000 0.00049 0.00049 1.96451 D40 0.27680 0.00001 0.00000 0.00064 0.00064 0.27744 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-3.186885D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,18) 1.3885 -DE/DX = 0.0 ! ! R4 R(2,9) 1.488 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3414 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4778 -DE/DX = 0.0 ! ! R7 R(3,5) 1.092 -DE/DX = 0.0 ! ! R8 R(3,16) 1.388 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4715 -DE/DX = 0.0 ! ! R10 R(6,8) 1.4297 -DE/DX = 0.0 ! ! R11 R(7,18) 1.9437 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3399 -DE/DX = 0.0 ! ! R13 R(9,18) 1.4885 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0812 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0808 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0917 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0915 -DE/DX = 0.0 ! ! A1 A(3,1,4) 120.1607 -DE/DX = 0.0 ! ! A2 A(3,1,18) 118.0635 -DE/DX = 0.0 ! ! A3 A(4,1,18) 121.1483 -DE/DX = 0.0 ! ! A4 A(9,2,13) 123.3314 -DE/DX = 0.0 ! ! A5 A(9,2,16) 115.2083 -DE/DX = 0.0 ! ! A6 A(13,2,16) 121.4596 -DE/DX = 0.0 ! ! A7 A(1,3,5) 119.3358 -DE/DX = 0.0 ! ! A8 A(1,3,16) 119.8065 -DE/DX = 0.0 ! ! A9 A(5,3,16) 120.4026 -DE/DX = 0.0 ! ! A10 A(7,6,8) 128.6052 -DE/DX = 0.0 ! ! A11 A(6,7,18) 119.2157 -DE/DX = 0.0 ! ! A12 A(2,9,10) 124.0386 -DE/DX = 0.0 ! ! A13 A(2,9,18) 115.3039 -DE/DX = 0.0 ! ! A14 A(10,9,18) 120.6496 -DE/DX = 0.0 ! ! A15 A(9,10,11) 123.5172 -DE/DX = 0.0 ! ! A16 A(9,10,12) 123.4457 -DE/DX = 0.0 ! ! A17 A(11,10,12) 113.0369 -DE/DX = 0.0 ! ! A18 A(2,13,14) 123.6757 -DE/DX = 0.0 ! ! A19 A(2,13,15) 123.4094 -DE/DX = 0.0 ! ! A20 A(14,13,15) 112.9112 -DE/DX = 0.0 ! ! A21 A(2,16,3) 120.2196 -DE/DX = 0.0 ! ! A22 A(2,16,17) 116.4903 -DE/DX = 0.0 ! ! A23 A(3,16,17) 119.9049 -DE/DX = 0.0 ! ! A24 A(1,18,7) 97.424 -DE/DX = 0.0 ! ! A25 A(1,18,9) 119.6069 -DE/DX = 0.0 ! ! A26 A(1,18,19) 121.2164 -DE/DX = 0.0 ! ! A27 A(7,18,9) 90.9155 -DE/DX = 0.0 ! ! A28 A(7,18,19) 95.5081 -DE/DX = 0.0 ! ! A29 A(9,18,19) 117.2122 -DE/DX = 0.0 ! ! D1 D(4,1,3,5) -1.01 -DE/DX = 0.0 ! ! D2 D(4,1,3,16) 171.2819 -DE/DX = 0.0 ! ! D3 D(18,1,3,5) -172.035 -DE/DX = 0.0 ! ! D4 D(18,1,3,16) 0.2569 -DE/DX = 0.0 ! ! D5 D(3,1,18,7) 65.9636 -DE/DX = 0.0 ! ! D6 D(3,1,18,9) -29.3483 -DE/DX = 0.0 ! ! D7 D(3,1,18,19) 167.042 -DE/DX = 0.0 ! ! D8 D(4,1,18,7) -104.9685 -DE/DX = 0.0 ! ! D9 D(4,1,18,9) 159.7197 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) -3.8901 -DE/DX = 0.0 ! ! D11 D(13,2,9,10) -4.8689 -DE/DX = 0.0 ! ! D12 D(13,2,9,18) 176.1496 -DE/DX = 0.0 ! ! D13 D(16,2,9,10) 174.8278 -DE/DX = 0.0 ! ! D14 D(16,2,9,18) -4.1538 -DE/DX = 0.0 ! ! D15 D(9,2,13,14) 0.0248 -DE/DX = 0.0 ! ! D16 D(9,2,13,15) 179.2646 -DE/DX = 0.0 ! ! D17 D(16,2,13,14) -179.6535 -DE/DX = 0.0 ! ! D18 D(16,2,13,15) -0.4137 -DE/DX = 0.0 ! ! D19 D(9,2,16,3) -23.6805 -DE/DX = 0.0 ! ! D20 D(9,2,16,17) 177.1012 -DE/DX = 0.0 ! ! D21 D(13,2,16,3) 156.0224 -DE/DX = 0.0 ! ! D22 D(13,2,16,17) -3.1959 -DE/DX = 0.0 ! ! D23 D(1,3,16,2) 26.8869 -DE/DX = 0.0 ! ! D24 D(1,3,16,17) -174.6027 -DE/DX = 0.0 ! ! D25 D(5,3,16,2) -160.9047 -DE/DX = 0.0 ! ! D26 D(5,3,16,17) -2.3943 -DE/DX = 0.0 ! ! D27 D(8,6,7,18) 106.3416 -DE/DX = 0.0 ! ! D28 D(6,7,18,1) -51.4721 -DE/DX = 0.0 ! ! D29 D(6,7,18,9) 68.5523 -DE/DX = 0.0 ! ! D30 D(6,7,18,19) -173.9955 -DE/DX = 0.0 ! ! D31 D(2,9,10,11) -0.6567 -DE/DX = 0.0 ! ! D32 D(2,9,10,12) 179.5233 -DE/DX = 0.0 ! ! D33 D(18,9,10,11) 178.273 -DE/DX = 0.0 ! ! D34 D(18,9,10,12) -1.5469 -DE/DX = 0.0 ! ! D35 D(2,9,18,1) 30.6235 -DE/DX = 0.0 ! ! D36 D(2,9,18,7) -68.4508 -DE/DX = 0.0 ! ! D37 D(2,9,18,19) -165.1215 -DE/DX = 0.0 ! ! D38 D(10,9,18,1) -148.3955 -DE/DX = 0.0 ! ! D39 D(10,9,18,7) 112.5302 -DE/DX = 0.0 ! ! D40 D(10,9,18,19) 15.8594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067565 -1.691881 1.035816 2 6 0 -1.052020 0.835491 0.181384 3 6 0 0.374033 -0.495689 1.720804 4 1 0 0.431307 -2.643442 1.410537 5 1 0 0.965142 -0.540721 2.637840 6 16 0 1.572780 0.442733 -0.574518 7 8 0 0.948433 -0.760936 -1.146095 8 8 0 2.840400 0.567432 0.074805 9 6 0 -1.413003 -0.429693 -0.513656 10 6 0 -2.456475 -0.557690 -1.344348 11 1 0 -3.137715 0.249300 -1.575913 12 1 0 -2.705631 -1.479813 -1.850124 13 6 0 -1.684303 1.999335 -0.030814 14 1 0 -2.505879 2.116959 -0.720788 15 1 0 -1.431046 2.915173 0.481006 16 6 0 0.063759 0.728318 1.144468 17 1 0 0.378357 1.654010 1.630222 18 6 0 -0.537252 -1.594503 -0.210270 19 1 0 -0.607750 -2.458230 -0.873928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.893291 0.000000 3 C 1.412093 2.485051 0.000000 4 H 1.085445 3.976688 2.170804 0.000000 5 H 2.167325 3.463680 1.091967 2.492527 0.000000 6 S 3.068456 2.759569 2.754294 3.842900 3.414037 7 O 2.530479 2.883157 2.935882 3.216771 3.790375 8 O 3.703600 3.903094 3.150001 4.230558 3.363591 9 C 2.487180 1.487979 2.861934 3.464777 3.949662 10 C 3.649980 2.498261 4.172622 4.503225 5.250293 11 H 4.567618 2.789595 4.873985 5.479485 5.934078 12 H 4.008022 3.496010 4.817090 4.671865 5.873525 13 C 4.222775 1.341397 3.678323 5.301762 4.537969 14 H 4.920929 2.137705 4.591426 5.985902 5.512861 15 H 4.876331 2.135068 4.053319 5.935537 4.726188 16 C 2.422640 1.477829 1.388030 3.402154 2.157107 17 H 3.412462 2.194329 2.151611 4.303390 2.485248 18 C 1.388531 2.514607 2.401433 2.159953 3.388123 19 H 2.165748 3.487070 3.398250 2.516490 4.299227 6 7 8 9 10 6 S 0.000000 7 O 1.471505 0.000000 8 O 1.429696 2.614326 0.000000 9 C 3.111227 2.466999 4.408173 0.000000 10 C 4.222367 3.416726 5.597927 1.339875 0.000000 11 H 4.819644 4.231067 6.209987 2.136364 1.081176 12 H 4.860880 3.790069 6.217317 2.135365 1.080833 13 C 3.650646 3.974198 4.747046 2.491369 2.976575 14 H 4.411336 4.516131 5.622873 2.778978 2.746819 15 H 4.031137 4.671527 4.891027 3.489672 4.055145 16 C 2.305128 2.871794 2.979899 2.504234 3.768236 17 H 2.784729 3.723558 3.108316 3.485255 4.666471 18 C 2.955544 1.943672 4.020419 1.488544 2.458563 19 H 3.641420 2.318747 4.684492 2.212055 2.692792 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 C 2.749975 4.056781 0.000000 14 H 2.149094 3.775191 1.079300 0.000000 15 H 3.774985 5.135624 1.079285 1.799089 0.000000 16 C 4.228400 4.638205 2.460182 3.465623 2.730744 17 H 4.961378 5.607552 2.670740 3.749718 2.487000 18 C 3.467996 2.721055 3.776719 4.232147 4.649076 19 H 3.771501 2.512242 4.662585 4.955673 5.602421 16 17 18 19 16 C 0.000000 17 H 1.091712 0.000000 18 C 2.755363 3.844293 0.000000 19 H 3.831309 4.914640 1.091529 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 0.121440 -1.597779 1.187345 2 6 0 -1.052011 0.913882 0.359274 3 6 0 0.571826 -0.374399 1.730026 4 1 0 0.515126 -2.537854 1.560793 5 1 0 1.305881 -0.385708 2.538375 6 16 0 1.397894 0.371720 -0.789309 7 8 0 0.652877 -0.839536 -1.167642 8 8 0 2.758999 0.486377 -0.367079 9 6 0 -1.559778 -0.376776 -0.179666 10 6 0 -2.730261 -0.514821 -0.816988 11 1 0 -3.417172 0.302485 -0.987592 12 1 0 -3.086466 -1.456011 -1.211296 13 6 0 -1.677231 2.086348 0.175508 14 1 0 -2.598542 2.193237 -0.376441 15 1 0 -1.316157 3.021483 0.575515 16 6 0 0.205058 0.822760 1.130929 17 1 0 0.622531 1.763685 1.494538 18 6 0 -0.679432 -1.554149 0.053892 19 1 0 -0.884174 -2.453948 -0.529098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586838 0.9422163 0.8590577 ********************************************************************** 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 -- -1.17074 -1.10935 -1.07008 -1.01842 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77493 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52823 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44430 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07909 0.09704 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26993 0.28006 Alpha virt. eigenvalues -- 0.28575 0.29135 0.32243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353784 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900574 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996798 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827422 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853439 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810107 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.624179 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.628715 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008128 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327569 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839673 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841808 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 4.400766 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838109 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838673 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.349717 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828581 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.877097 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.854861 Mulliken charges: 1 1 C -0.353784 2 C 0.099426 3 C 0.003202 4 H 0.172578 5 H 0.146561 6 S 1.189893 7 O -0.624179 8 O -0.628715 9 C -0.008128 10 C -0.327569 11 H 0.160327 12 H 0.158192 13 C -0.400766 14 H 0.161891 15 H 0.161327 16 C -0.349717 17 H 0.171419 18 C 0.122903 19 H 0.145139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181207 2 C 0.099426 3 C 0.149763 6 S 1.189893 7 O -0.624179 8 O -0.628715 9 C -0.008128 10 C -0.009050 13 C -0.077547 16 C -0.178299 18 C 0.268042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4734 Y= 0.3383 Z= 0.0800 Tot= 2.4977 N-N= 3.477619942720D+02 E-N=-6.237517931807D+02 KE=-3.449001377965D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|WQT14|16-Feb-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.0675653837,-1.6918814733,1.03 58160385|C,-1.0520195871,0.8354908092,0.1813840689|C,0.3740329181,-0.4 956889752,1.7208043799|H,0.4313070339,-2.6434422634,1.4105367091|H,0.9 651419209,-0.5407206765,2.6378403156|S,1.5727801712,0.4427325583,-0.57 45176314|O,0.9484333254,-0.7609361822,-1.1460950115|O,2.8404002154,0.5 674321625,0.0748050022|C,-1.4130032901,-0.4296933008,-0.5136555488|C,- 2.456475192,-0.5576899293,-1.3443477188|H,-3.1377145816,0.2493000301,- 1.5759134645|H,-2.7056309391,-1.4798130391,-1.8501239451|C,-1.68430308 45,1.9993354944,-0.0308136659|H,-2.5058791095,2.116958646,-0.720788391 8|H,-1.4310463475,2.9151732311,0.4810059005|C,0.0637592426,0.728317897 4,1.1444675944|H,0.3783570096,1.6540100854,1.6302215588|C,-0.537252115 5,-1.5945030285,-0.2102703512|H,-0.607749954,-2.4582296961,-0.87392832 89||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4.039e-009|RM SF=1.036e-005|Dipole=-0.9695435,0.1027542,-0.1228346|PG=C01 [X(C8H8O2S 1)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:51:49 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0675653837,-1.6918814733,1.0358160385 C,0,-1.0520195871,0.8354908092,0.1813840689 C,0,0.3740329181,-0.4956889752,1.7208043799 H,0,0.4313070339,-2.6434422634,1.4105367091 H,0,0.9651419209,-0.5407206765,2.6378403156 S,0,1.5727801712,0.4427325583,-0.5745176314 O,0,0.9484333254,-0.7609361822,-1.1460950115 O,0,2.8404002154,0.5674321625,0.0748050022 C,0,-1.4130032901,-0.4296933008,-0.5136555488 C,0,-2.456475192,-0.5576899293,-1.3443477188 H,0,-3.1377145816,0.2493000301,-1.5759134645 H,0,-2.7056309391,-1.4798130391,-1.8501239451 C,0,-1.6843030845,1.9993354944,-0.0308136659 H,0,-2.5058791095,2.116958646,-0.7207883918 H,0,-1.4310463475,2.9151732311,0.4810059005 C,0,0.0637592426,0.7283178974,1.1444675944 H,0,0.3783570096,1.6540100854,1.6302215588 C,0,-0.5372521155,-1.5945030285,-0.2102703512 H,0,-0.607749954,-2.4582296961,-0.8739283289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4121 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0854 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.488 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4778 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.092 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.388 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4715 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.4297 calculate D2E/DX2 analytically ! ! R11 R(7,18) 1.9437 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.4885 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0917 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 120.1607 calculate D2E/DX2 analytically ! ! A2 A(3,1,18) 118.0635 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 121.1483 calculate D2E/DX2 analytically ! ! A4 A(9,2,13) 123.3314 calculate D2E/DX2 analytically ! ! A5 A(9,2,16) 115.2083 calculate D2E/DX2 analytically ! ! A6 A(13,2,16) 121.4596 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 119.3358 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 119.8065 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 120.4026 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 128.6052 calculate D2E/DX2 analytically ! ! A11 A(6,7,18) 119.2157 calculate D2E/DX2 analytically ! ! A12 A(2,9,10) 124.0386 calculate D2E/DX2 analytically ! ! A13 A(2,9,18) 115.3039 calculate D2E/DX2 analytically ! ! A14 A(10,9,18) 120.6496 calculate D2E/DX2 analytically ! ! A15 A(9,10,11) 123.5172 calculate D2E/DX2 analytically ! ! A16 A(9,10,12) 123.4457 calculate D2E/DX2 analytically ! ! A17 A(11,10,12) 113.0369 calculate D2E/DX2 analytically ! ! A18 A(2,13,14) 123.6757 calculate D2E/DX2 analytically ! ! A19 A(2,13,15) 123.4094 calculate D2E/DX2 analytically ! ! A20 A(14,13,15) 112.9112 calculate D2E/DX2 analytically ! ! A21 A(2,16,3) 120.2196 calculate D2E/DX2 analytically ! ! A22 A(2,16,17) 116.4903 calculate D2E/DX2 analytically ! ! A23 A(3,16,17) 119.9049 calculate D2E/DX2 analytically ! ! A24 A(1,18,7) 97.424 calculate D2E/DX2 analytically ! ! A25 A(1,18,9) 119.6069 calculate D2E/DX2 analytically ! ! A26 A(1,18,19) 121.2164 calculate D2E/DX2 analytically ! ! A27 A(7,18,9) 90.9155 calculate D2E/DX2 analytically ! ! A28 A(7,18,19) 95.5081 calculate D2E/DX2 analytically ! ! A29 A(9,18,19) 117.2122 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,5) -1.01 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,16) 171.2819 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,5) -172.035 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,16) 0.2569 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,7) 65.9636 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,9) -29.3483 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,19) 167.042 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,7) -104.9685 calculate D2E/DX2 analytically ! ! D9 D(4,1,18,9) 159.7197 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) -3.8901 calculate D2E/DX2 analytically ! ! D11 D(13,2,9,10) -4.8689 calculate D2E/DX2 analytically ! ! D12 D(13,2,9,18) 176.1496 calculate D2E/DX2 analytically ! ! D13 D(16,2,9,10) 174.8278 calculate D2E/DX2 analytically ! ! D14 D(16,2,9,18) -4.1538 calculate D2E/DX2 analytically ! ! D15 D(9,2,13,14) 0.0248 calculate D2E/DX2 analytically ! ! D16 D(9,2,13,15) 179.2646 calculate D2E/DX2 analytically ! ! D17 D(16,2,13,14) -179.6535 calculate D2E/DX2 analytically ! ! D18 D(16,2,13,15) -0.4137 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,3) -23.6805 calculate D2E/DX2 analytically ! ! D20 D(9,2,16,17) 177.1012 calculate D2E/DX2 analytically ! ! D21 D(13,2,16,3) 156.0224 calculate D2E/DX2 analytically ! ! D22 D(13,2,16,17) -3.1959 calculate D2E/DX2 analytically ! ! D23 D(1,3,16,2) 26.8869 calculate D2E/DX2 analytically ! ! D24 D(1,3,16,17) -174.6027 calculate D2E/DX2 analytically ! ! D25 D(5,3,16,2) -160.9047 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,17) -2.3943 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,18) 106.3416 calculate D2E/DX2 analytically ! ! D28 D(6,7,18,1) -51.4721 calculate D2E/DX2 analytically ! ! D29 D(6,7,18,9) 68.5523 calculate D2E/DX2 analytically ! ! D30 D(6,7,18,19) -173.9955 calculate D2E/DX2 analytically ! ! D31 D(2,9,10,11) -0.6567 calculate D2E/DX2 analytically ! ! D32 D(2,9,10,12) 179.5233 calculate D2E/DX2 analytically ! ! D33 D(18,9,10,11) 178.273 calculate D2E/DX2 analytically ! ! D34 D(18,9,10,12) -1.5469 calculate D2E/DX2 analytically ! ! D35 D(2,9,18,1) 30.6235 calculate D2E/DX2 analytically ! ! D36 D(2,9,18,7) -68.4508 calculate D2E/DX2 analytically ! ! D37 D(2,9,18,19) -165.1215 calculate D2E/DX2 analytically ! ! D38 D(10,9,18,1) -148.3955 calculate D2E/DX2 analytically ! ! D39 D(10,9,18,7) 112.5302 calculate D2E/DX2 analytically ! ! D40 D(10,9,18,19) 15.8594 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 0.067565 -1.691881 1.035816 2 6 0 -1.052020 0.835491 0.181384 3 6 0 0.374033 -0.495689 1.720804 4 1 0 0.431307 -2.643442 1.410537 5 1 0 0.965142 -0.540721 2.637840 6 16 0 1.572780 0.442733 -0.574518 7 8 0 0.948433 -0.760936 -1.146095 8 8 0 2.840400 0.567432 0.074805 9 6 0 -1.413003 -0.429693 -0.513656 10 6 0 -2.456475 -0.557690 -1.344348 11 1 0 -3.137715 0.249300 -1.575913 12 1 0 -2.705631 -1.479813 -1.850124 13 6 0 -1.684303 1.999335 -0.030814 14 1 0 -2.505879 2.116959 -0.720788 15 1 0 -1.431046 2.915173 0.481006 16 6 0 0.063759 0.728318 1.144468 17 1 0 0.378357 1.654010 1.630222 18 6 0 -0.537252 -1.594503 -0.210270 19 1 0 -0.607750 -2.458230 -0.873928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.893291 0.000000 3 C 1.412093 2.485051 0.000000 4 H 1.085445 3.976688 2.170804 0.000000 5 H 2.167325 3.463680 1.091967 2.492527 0.000000 6 S 3.068456 2.759569 2.754294 3.842900 3.414037 7 O 2.530479 2.883157 2.935882 3.216771 3.790375 8 O 3.703600 3.903094 3.150001 4.230558 3.363591 9 C 2.487180 1.487979 2.861934 3.464777 3.949662 10 C 3.649980 2.498261 4.172622 4.503225 5.250293 11 H 4.567618 2.789595 4.873985 5.479485 5.934078 12 H 4.008022 3.496010 4.817090 4.671865 5.873525 13 C 4.222775 1.341397 3.678323 5.301762 4.537969 14 H 4.920929 2.137705 4.591426 5.985902 5.512861 15 H 4.876331 2.135068 4.053319 5.935537 4.726188 16 C 2.422640 1.477829 1.388030 3.402154 2.157107 17 H 3.412462 2.194329 2.151611 4.303390 2.485248 18 C 1.388531 2.514607 2.401433 2.159953 3.388123 19 H 2.165748 3.487070 3.398250 2.516490 4.299227 6 7 8 9 10 6 S 0.000000 7 O 1.471505 0.000000 8 O 1.429696 2.614326 0.000000 9 C 3.111227 2.466999 4.408173 0.000000 10 C 4.222367 3.416726 5.597927 1.339875 0.000000 11 H 4.819644 4.231067 6.209987 2.136364 1.081176 12 H 4.860880 3.790069 6.217317 2.135365 1.080833 13 C 3.650646 3.974198 4.747046 2.491369 2.976575 14 H 4.411336 4.516131 5.622873 2.778978 2.746819 15 H 4.031137 4.671527 4.891027 3.489672 4.055145 16 C 2.305128 2.871794 2.979899 2.504234 3.768236 17 H 2.784729 3.723558 3.108316 3.485255 4.666471 18 C 2.955544 1.943672 4.020419 1.488544 2.458563 19 H 3.641420 2.318747 4.684492 2.212055 2.692792 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 C 2.749975 4.056781 0.000000 14 H 2.149094 3.775191 1.079300 0.000000 15 H 3.774985 5.135624 1.079285 1.799089 0.000000 16 C 4.228400 4.638205 2.460182 3.465623 2.730744 17 H 4.961378 5.607552 2.670740 3.749718 2.487000 18 C 3.467996 2.721055 3.776719 4.232147 4.649076 19 H 3.771501 2.512242 4.662585 4.955673 5.602421 16 17 18 19 16 C 0.000000 17 H 1.091712 0.000000 18 C 2.755363 3.844293 0.000000 19 H 3.831309 4.914640 1.091529 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 0.121440 -1.597779 1.187345 2 6 0 -1.052011 0.913882 0.359274 3 6 0 0.571826 -0.374399 1.730026 4 1 0 0.515126 -2.537854 1.560793 5 1 0 1.305881 -0.385708 2.538375 6 16 0 1.397894 0.371720 -0.789309 7 8 0 0.652877 -0.839536 -1.167642 8 8 0 2.758999 0.486377 -0.367079 9 6 0 -1.559778 -0.376776 -0.179666 10 6 0 -2.730261 -0.514821 -0.816988 11 1 0 -3.417172 0.302485 -0.987592 12 1 0 -3.086466 -1.456011 -1.211296 13 6 0 -1.677231 2.086348 0.175508 14 1 0 -2.598542 2.193237 -0.376441 15 1 0 -1.316157 3.021483 0.575515 16 6 0 0.205058 0.822760 1.130929 17 1 0 0.622531 1.763685 1.494538 18 6 0 -0.679432 -1.554149 0.053892 19 1 0 -0.884174 -2.453948 -0.529098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586838 0.9422163 0.8590577 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7619942720 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\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo_bringbondscloser.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644064370027E-02 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.89D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17074 -1.10935 -1.07008 -1.01842 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77493 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52823 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44430 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07909 0.09704 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26993 0.28006 Alpha virt. eigenvalues -- 0.28575 0.29135 0.32243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353784 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900574 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996798 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827422 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853439 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810107 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.624179 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.628715 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008128 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327569 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839673 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841808 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 4.400766 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838109 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838673 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.349717 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828581 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.877097 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.854861 Mulliken charges: 1 1 C -0.353784 2 C 0.099426 3 C 0.003202 4 H 0.172578 5 H 0.146561 6 S 1.189893 7 O -0.624179 8 O -0.628715 9 C -0.008128 10 C -0.327569 11 H 0.160327 12 H 0.158192 13 C -0.400766 14 H 0.161891 15 H 0.161327 16 C -0.349717 17 H 0.171419 18 C 0.122903 19 H 0.145139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181207 2 C 0.099426 3 C 0.149763 6 S 1.189893 7 O -0.624179 8 O -0.628715 9 C -0.008128 10 C -0.009050 13 C -0.077547 16 C -0.178299 18 C 0.268042 APT charges: 1 1 C -0.744608 2 C 0.219174 3 C 0.309596 4 H 0.217048 5 H 0.163249 6 S 1.275845 7 O -0.566576 8 O -0.762028 9 C -0.023601 10 C -0.397889 11 H 0.166704 12 H 0.215826 13 C -0.519297 14 H 0.170373 15 H 0.218242 16 C -0.612456 17 H 0.185964 18 C 0.339198 19 H 0.145208 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527561 2 C 0.219174 3 C 0.472845 6 S 1.275845 7 O -0.566576 8 O -0.762028 9 C -0.023601 10 C -0.015359 13 C -0.130682 16 C -0.426492 18 C 0.484406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4734 Y= 0.3383 Z= 0.0800 Tot= 2.4977 N-N= 3.477619942720D+02 E-N=-6.237517931910D+02 KE=-3.449001377969D+01 Exact polarizability: 120.718 11.407 119.331 18.423 3.487 76.869 Approx polarizability: 95.226 15.578 98.104 20.910 3.370 65.984 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.5805 -0.8442 -0.1837 -0.1163 0.6133 1.7019 Low frequencies --- 2.6219 57.3964 91.8905 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2589079 41.3777351 34.4259128 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.5805 57.3964 91.8905 Red. masses -- 9.1997 3.7856 7.4134 Frc consts -- 1.1151 0.0073 0.0369 IR Inten -- 35.5317 0.1061 6.8329 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 2 6 0.01 0.02 -0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 3 6 0.00 -0.08 -0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 4 1 -0.24 -0.03 0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 5 1 -0.19 0.05 0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 6 16 -0.09 0.04 0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 7 8 -0.27 -0.16 0.27 0.00 0.09 -0.04 0.06 -0.15 0.13 8 8 -0.02 -0.04 0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 9 6 0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 10 6 0.00 -0.02 0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 11 1 -0.08 -0.05 0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 12 1 0.04 -0.02 -0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 13 6 -0.01 0.01 0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 14 1 -0.05 0.00 0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 15 1 0.01 0.01 -0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 16 6 0.20 -0.01 -0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 17 1 0.11 -0.04 -0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 18 6 0.35 0.17 -0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 19 1 0.28 0.10 -0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 4 5 6 A A A Frequencies -- 145.8061 175.8750 222.9744 Red. masses -- 6.3135 10.7407 5.6712 Frc consts -- 0.0791 0.1957 0.1661 IR Inten -- 4.2279 6.3329 16.5077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 -0.05 -0.14 -0.01 0.06 -0.12 -0.06 0.10 2 6 -0.04 0.03 -0.05 -0.06 -0.03 0.00 0.04 -0.09 -0.09 3 6 -0.07 0.01 -0.09 -0.20 -0.02 0.14 0.10 -0.05 -0.13 4 1 -0.19 0.01 -0.01 -0.19 -0.02 0.09 -0.21 -0.07 0.20 5 1 -0.08 0.00 -0.08 -0.33 -0.04 0.25 0.19 -0.02 -0.21 6 16 0.14 -0.10 -0.02 0.13 0.07 0.12 0.04 0.11 0.05 7 8 0.23 -0.17 0.06 -0.03 0.16 0.14 -0.06 0.16 0.08 8 8 0.09 0.22 0.04 0.35 -0.12 -0.55 0.06 0.06 0.05 9 6 -0.06 0.04 -0.05 -0.04 -0.02 -0.03 -0.10 -0.08 0.03 10 6 -0.19 0.03 0.18 -0.05 -0.07 -0.01 -0.06 -0.01 -0.06 11 1 -0.24 0.02 0.33 -0.09 -0.10 0.01 0.06 0.06 -0.22 12 1 -0.26 0.03 0.25 0.00 -0.08 -0.02 -0.14 -0.01 0.01 13 6 -0.15 0.01 0.17 -0.10 -0.05 -0.01 0.05 -0.07 0.00 14 1 -0.23 0.01 0.30 -0.08 -0.08 -0.06 -0.06 -0.05 0.19 15 1 -0.16 -0.01 0.23 -0.16 -0.04 0.02 0.18 -0.07 -0.11 16 6 0.01 0.01 -0.14 -0.11 -0.02 0.10 0.19 -0.08 -0.29 17 1 0.07 0.01 -0.19 -0.16 -0.02 0.15 0.23 -0.07 -0.35 18 6 -0.06 0.04 -0.10 0.00 0.01 -0.04 -0.20 -0.11 0.16 19 1 -0.06 0.05 -0.13 0.10 0.03 -0.11 -0.21 -0.13 0.20 7 8 9 A A A Frequencies -- 261.7320 307.3883 329.3082 Red. masses -- 4.4653 12.7425 2.6951 Frc consts -- 0.1802 0.7094 0.1722 IR Inten -- 0.1943 57.5103 7.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 3 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 4 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 5 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 6 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 7 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 8 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 9 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 10 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 11 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 12 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.36 -0.03 13 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 14 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 15 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.19 16 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 17 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 18 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 19 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 11 12 A A A Frequencies -- 340.1227 402.0515 429.1291 Red. masses -- 11.7523 2.5723 3.0356 Frc consts -- 0.8010 0.2450 0.3294 IR Inten -- 81.9406 0.1859 7.8576 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.01 0.14 0.06 -0.03 -0.03 0.02 0.03 2 6 0.15 0.03 -0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 3 6 -0.03 0.09 0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 4 1 0.04 0.10 0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 5 1 -0.17 0.11 0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 6 16 -0.18 -0.09 0.37 0.01 0.01 -0.02 0.00 0.00 0.01 7 8 0.13 0.00 -0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 8 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 9 6 0.16 -0.01 -0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 10 6 0.02 0.05 0.10 -0.10 0.09 -0.04 0.01 0.02 -0.05 11 1 0.12 0.13 0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 12 1 -0.19 0.04 0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 13 6 -0.03 -0.03 0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 14 1 -0.09 -0.06 0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 15 1 -0.13 -0.04 0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 16 6 0.13 0.06 -0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 17 1 0.12 0.09 -0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 18 6 0.00 -0.08 0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 19 1 -0.02 -0.11 0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 13 14 15 A A A Frequencies -- 454.9293 492.4170 550.1875 Red. masses -- 2.7996 3.6312 3.5546 Frc consts -- 0.3414 0.5188 0.6340 IR Inten -- 7.2985 3.6499 2.4861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 -0.02 -0.14 0.12 -0.10 0.07 -0.14 2 6 -0.03 -0.13 0.06 -0.18 0.05 -0.01 0.08 -0.04 0.04 3 6 0.17 0.06 -0.02 -0.04 -0.01 -0.15 -0.11 0.11 -0.12 4 1 -0.40 0.08 0.29 -0.13 -0.08 0.35 0.00 0.15 -0.02 5 1 0.41 0.01 -0.24 0.12 0.12 -0.29 -0.14 -0.05 -0.08 6 16 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 7 8 0.01 0.00 -0.04 -0.02 0.02 -0.03 -0.04 0.02 0.10 8 8 0.00 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 9 6 -0.03 -0.05 -0.13 0.12 -0.09 0.05 0.09 -0.06 0.03 10 6 -0.10 0.01 -0.03 0.11 0.08 0.07 0.10 -0.03 0.04 11 1 -0.17 0.02 0.27 0.20 0.21 0.30 -0.07 -0.09 0.40 12 1 -0.10 0.09 -0.22 -0.02 0.22 -0.12 0.27 0.06 -0.32 13 6 0.08 -0.08 0.01 -0.02 0.16 0.00 0.07 -0.06 0.03 14 1 0.23 0.05 -0.19 0.05 0.41 -0.03 -0.11 -0.11 0.33 15 1 0.07 -0.15 0.19 0.16 0.05 0.11 0.26 -0.01 -0.26 16 6 -0.03 0.03 0.09 -0.17 -0.01 -0.08 0.05 0.20 0.06 17 1 -0.10 0.09 0.01 -0.14 -0.03 -0.06 0.04 0.19 0.08 18 6 0.06 0.04 -0.06 0.12 -0.14 0.01 -0.09 -0.18 -0.11 19 1 0.16 -0.03 0.00 0.14 -0.10 -0.03 -0.12 -0.18 -0.07 16 17 18 A A A Frequencies -- 599.2433 604.6275 721.5890 Red. masses -- 1.1493 1.4051 3.4749 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5105 4.0095 4.1270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.05 -0.03 0.03 0.03 0.04 -0.05 2 6 0.02 0.00 -0.04 0.02 0.02 -0.08 -0.18 -0.03 0.26 3 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 0.07 4 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 0.06 0.04 -0.08 5 1 0.09 -0.02 -0.07 0.01 0.02 0.06 -0.04 0.00 0.10 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 0.16 0.05 -0.26 10 6 -0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.04 11 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 0.07 0.03 -0.03 12 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 -0.21 -0.08 0.41 13 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.03 -0.03 14 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 -0.04 0.01 0.02 15 1 0.30 0.08 -0.45 0.12 0.06 -0.24 0.21 0.10 -0.39 16 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 0.03 -0.05 -0.06 17 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 0.23 -0.03 -0.33 18 6 0.04 0.02 -0.03 -0.01 0.03 0.06 -0.05 -0.05 0.01 19 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 -0.25 -0.17 0.26 19 20 21 A A A Frequencies -- 783.7386 824.2745 840.9275 Red. masses -- 1.3367 5.2221 3.0406 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.6841 0.1221 1.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 -0.11 0.27 -0.13 0.05 -0.02 -0.01 2 6 -0.01 -0.01 0.02 -0.04 0.04 -0.15 0.02 0.15 0.03 3 6 0.03 -0.01 -0.04 0.19 -0.01 0.24 0.06 -0.02 0.04 4 1 -0.41 -0.04 0.31 -0.25 0.16 -0.19 -0.14 0.01 0.29 5 1 -0.32 0.04 0.28 0.27 -0.14 0.14 -0.07 -0.14 0.16 6 16 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 8 -0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 0.01 0.00 8 8 0.05 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 9 6 -0.01 0.01 0.02 0.04 -0.08 0.15 -0.09 -0.11 -0.05 10 6 0.00 0.00 0.01 0.14 -0.02 0.06 -0.13 -0.07 -0.09 11 1 0.02 0.00 -0.06 0.29 0.12 0.08 0.01 0.10 0.02 12 1 0.01 -0.01 0.02 0.08 0.07 -0.06 -0.40 0.10 -0.21 13 6 0.00 -0.01 0.00 -0.09 0.08 -0.04 -0.04 0.18 0.01 14 1 0.04 0.01 -0.05 -0.11 0.30 0.06 -0.06 -0.08 -0.05 15 1 0.01 -0.02 0.02 0.02 -0.02 0.13 -0.33 0.33 -0.12 16 6 0.00 0.02 -0.01 -0.06 -0.21 -0.02 0.12 0.06 0.09 17 1 -0.31 0.01 0.36 -0.03 -0.12 -0.25 0.31 -0.02 0.04 18 6 -0.02 -0.01 -0.01 -0.09 -0.10 -0.14 0.04 -0.18 -0.03 19 1 -0.40 -0.14 0.34 -0.16 -0.19 0.04 0.21 -0.22 -0.02 22 23 24 A A A Frequencies -- 863.5696 920.2193 945.9494 Red. masses -- 2.6203 1.4090 1.5570 Frc consts -- 1.1513 0.7030 0.8209 IR Inten -- 4.6605 4.4446 7.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 0.08 -0.03 -0.04 0.02 0.02 0.01 2 6 -0.01 -0.03 0.00 0.03 -0.01 -0.03 0.00 0.00 0.01 3 6 0.05 0.01 -0.04 -0.08 0.01 0.04 0.02 0.02 0.03 4 1 -0.62 -0.09 0.44 -0.28 -0.05 0.26 0.05 0.09 0.17 5 1 -0.34 0.07 0.31 0.27 -0.01 -0.27 0.03 0.10 0.02 6 16 -0.01 -0.08 0.00 0.00 0.02 0.01 0.00 0.00 0.00 7 8 0.11 0.18 0.10 -0.02 -0.04 -0.01 -0.01 -0.01 0.00 8 8 -0.14 -0.03 -0.04 0.03 0.00 0.01 0.01 0.00 0.00 9 6 0.00 0.02 0.02 -0.02 0.01 0.02 -0.01 0.04 -0.01 10 6 0.01 0.02 0.01 -0.02 0.02 0.00 -0.04 0.13 0.01 11 1 -0.02 -0.02 -0.05 -0.09 -0.06 -0.08 -0.44 -0.33 -0.29 12 1 0.07 -0.02 0.05 0.09 -0.03 0.01 0.48 -0.20 0.21 13 6 0.00 -0.03 -0.01 0.01 -0.02 -0.01 0.02 0.01 0.02 14 1 0.02 0.04 -0.02 -0.04 0.00 0.08 0.02 -0.15 -0.02 15 1 0.05 -0.06 0.04 0.03 -0.05 0.05 -0.10 0.08 -0.06 16 6 -0.02 -0.02 -0.02 -0.06 0.01 0.07 -0.03 -0.04 -0.03 17 1 0.05 0.01 -0.17 0.47 0.01 -0.55 -0.16 -0.01 0.05 18 6 0.01 0.04 0.01 0.03 0.00 -0.02 -0.01 -0.14 -0.02 19 1 0.04 0.12 -0.12 -0.25 -0.07 0.19 0.28 -0.07 -0.20 25 26 27 A A A Frequencies -- 950.0972 981.8199 988.0968 Red. masses -- 1.5578 1.6257 1.5650 Frc consts -- 0.8285 0.9233 0.9003 IR Inten -- 3.4836 13.3791 44.1796 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 3 6 -0.05 0.02 0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 4 1 -0.05 0.03 0.03 0.09 0.03 0.00 0.36 0.04 -0.25 5 1 0.16 0.15 -0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 6 16 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 7 8 0.01 0.02 0.01 0.05 0.07 0.01 0.02 0.03 0.00 8 8 -0.02 0.00 -0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 9 6 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 10 6 0.02 -0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 11 1 0.14 0.10 0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 12 1 -0.12 0.06 -0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 13 6 0.12 0.04 0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 14 1 0.07 -0.65 -0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 15 1 -0.42 0.31 -0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 16 6 -0.09 -0.07 -0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 17 1 -0.19 -0.03 0.00 -0.20 -0.04 0.41 0.21 0.00 -0.28 18 6 0.01 0.02 -0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 19 1 -0.14 -0.03 0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 28 29 30 A A A Frequencies -- 1026.0046 1039.1656 1137.2714 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1992 115.8795 13.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 4 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.06 0.22 0.16 5 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 10 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 11 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 12 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 13 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 14 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 15 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 17 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 18 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 19 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.34 31 32 33 A A A Frequencies -- 1146.7250 1160.5264 1182.5730 Red. masses -- 1.4850 11.1664 1.0784 Frc consts -- 1.1506 8.8608 0.8885 IR Inten -- 41.0154 200.8272 2.6809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 2 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 3 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 4 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 5 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 6 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 7 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 8 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 9 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 10 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 11 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 12 1 -0.20 0.07 -0.09 0.11 -0.04 0.04 0.01 -0.01 0.01 13 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 14 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 15 1 0.16 -0.13 0.07 -0.06 0.06 -0.05 0.05 -0.03 0.02 16 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 17 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 18 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 19 1 -0.29 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 34 35 36 A A A Frequencies -- 1244.4962 1305.5602 1328.9067 Red. masses -- 1.3883 1.3338 1.2450 Frc consts -- 1.2668 1.3395 1.2954 IR Inten -- 0.3020 15.3443 17.5457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 0.04 0.04 0.00 0.04 -0.01 2 6 0.08 0.04 0.05 0.02 0.04 0.02 0.07 0.01 0.04 3 6 -0.01 -0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 4 1 0.02 -0.01 0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 5 1 -0.01 -0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 6 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.12 0.02 0.01 0.06 0.01 0.04 -0.07 0.01 10 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 0.01 0.02 11 1 0.07 0.06 0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 12 1 -0.14 0.05 -0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 13 6 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 14 1 0.00 0.10 0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 15 1 0.11 -0.09 0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 16 6 -0.02 -0.02 -0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 17 1 -0.47 0.33 -0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 18 6 -0.01 -0.03 -0.02 0.05 -0.08 0.03 0.01 0.02 0.03 19 1 0.43 -0.35 0.33 -0.11 0.07 -0.12 -0.10 0.11 -0.07 37 38 39 A A A Frequencies -- 1344.2663 1371.2529 1435.1958 Red. masses -- 1.3859 2.4104 4.2098 Frc consts -- 1.4755 2.6704 5.1090 IR Inten -- 5.1489 31.9804 6.5374 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 3 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 4 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 5 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 10 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 11 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 12 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 13 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 14 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 15 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 16 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 17 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 18 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 19 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 40 41 42 A A A Frequencies -- 1499.9269 1604.8553 1763.8316 Red. masses -- 10.2207 8.7234 9.9428 Frc consts -- 13.5479 13.2375 18.2252 IR Inten -- 258.7064 48.8567 7.6935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 2 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 3 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 4 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 5 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 6 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 7 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 10 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 11 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.08 -0.10 0.02 12 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 13 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 14 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 15 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 16 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 17 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 18 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 19 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 43 44 45 A A A Frequencies -- 1768.1798 2723.4105 2729.5712 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0613 4.7830 4.8046 IR Inten -- 7.0619 37.1558 41.5622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 5 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 11 1 -0.16 0.21 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 12 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 13 6 0.12 -0.22 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 14 1 0.12 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 15 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 16 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 18 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 2736.1689 2739.2708 2750.0758 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7330 4.7823 IR Inten -- 101.5925 34.8192 135.0636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 4 1 -0.06 0.14 -0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 5 1 0.06 0.00 0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 -0.10 0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 -0.03 -0.07 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 14 1 -0.03 0.01 -0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 15 1 -0.01 -0.03 -0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 16 6 0.00 0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 17 1 -0.06 -0.13 -0.05 -0.18 -0.40 -0.15 0.33 0.73 0.27 18 6 0.02 0.06 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.18 -0.79 -0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 49 50 51 A A A Frequencies -- 2769.2343 2780.2931 2790.1331 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5081 217.4631 151.8721 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 5 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 11 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 12 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 13 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 14 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 15 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.862321915.421292100.83810 X 0.99861 -0.02358 0.04721 Y 0.02257 0.99950 0.02193 Z -0.04771 -0.02084 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07480 0.04522 0.04123 Rotational constants (GHZ): 1.55868 0.94222 0.85906 1 imaginary frequencies ignored. Zero-point vibrational energy 344896.9 (Joules/Mol) 82.43233 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.21 209.78 253.04 320.81 (Kelvin) 376.57 442.26 473.80 489.36 578.46 617.42 654.54 708.48 791.60 862.18 869.92 1038.20 1127.62 1185.95 1209.91 1242.48 1323.99 1361.01 1366.98 1412.62 1421.65 1476.19 1495.13 1636.28 1649.88 1669.74 1701.46 1790.55 1878.41 1912.00 1934.10 1972.92 2064.92 2158.06 2309.03 2537.76 2544.01 3918.38 3927.24 3936.73 3941.19 3956.74 3984.31 4000.22 4014.37 Zero-point correction= 0.131364 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148029 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.848 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.376 Vibration 8 0.712 1.617 1.263 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103231D-43 -43.986189 -101.281944 Total V=0 0.273564D+17 16.437058 37.847725 Vib (Bot) 0.156061D-57 -57.806707 -133.104861 Vib (Bot) 1 0.359890D+01 0.556170 1.280629 Vib (Bot) 2 0.223676D+01 0.349619 0.805027 Vib (Bot) 3 0.139234D+01 0.143744 0.330984 Vib (Bot) 4 0.114362D+01 0.058280 0.134196 Vib (Bot) 5 0.886002D+00 -0.052565 -0.121036 Vib (Bot) 6 0.741468D+00 -0.129908 -0.299124 Vib (Bot) 7 0.616089D+00 -0.210356 -0.484364 Vib (Bot) 8 0.567632D+00 -0.245933 -0.566283 Vib (Bot) 9 0.545893D+00 -0.262892 -0.605332 Vib (Bot) 10 0.442651D+00 -0.353939 -0.814975 Vib (Bot) 11 0.406304D+00 -0.391148 -0.900652 Vib (Bot) 12 0.375442D+00 -0.425457 -0.979652 Vib (Bot) 13 0.336008D+00 -0.473651 -1.090621 Vib (Bot) 14 0.285183D+00 -0.544876 -1.254623 Vib (Bot) 15 0.249374D+00 -0.603148 -1.388800 Vib (Bot) 16 0.245785D+00 -0.609444 -1.403296 Vib (V=0) 0.413562D+03 2.616541 6.024808 Vib (V=0) 1 0.413347D+01 0.616315 1.419117 Vib (V=0) 2 0.279196D+01 0.445909 1.026744 Vib (V=0) 3 0.197939D+01 0.296532 0.682790 Vib (V=0) 4 0.174814D+01 0.242577 0.558554 Vib (V=0) 5 0.151735D+01 0.181085 0.416965 Vib (V=0) 6 0.139430D+01 0.144357 0.332393 Vib (V=0) 7 0.129345D+01 0.111750 0.257314 Vib (V=0) 8 0.125644D+01 0.099143 0.228284 Vib (V=0) 9 0.124027D+01 0.093516 0.215329 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114427D+01 0.058528 0.134767 Vib (V=0) 12 0.112527D+01 0.051255 0.118019 Vib (V=0) 13 0.110241D+01 0.042344 0.097501 Vib (V=0) 14 0.107561D+01 0.031656 0.072890 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105714D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772686D+06 5.888003 13.557629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035066 0.000000218 -0.000003188 2 6 -0.000010345 -0.000001396 -0.000001721 3 6 -0.000008978 -0.000012107 -0.000009466 4 1 0.000001040 0.000000629 0.000000809 5 1 -0.000002102 -0.000001513 -0.000000468 6 16 0.000008643 -0.000007275 0.000018462 7 8 -0.000023798 -0.000000414 -0.000000197 8 8 0.000004213 0.000010583 -0.000000113 9 6 0.000008256 0.000004534 -0.000020121 10 6 -0.000000446 0.000000332 0.000005040 11 1 0.000000634 -0.000000361 0.000000168 12 1 0.000000590 0.000000243 -0.000000031 13 6 0.000004822 -0.000001253 -0.000005760 14 1 0.000000204 -0.000000476 -0.000000370 15 1 0.000000039 0.000000377 0.000000265 16 6 -0.000002626 -0.000017219 -0.000009481 17 1 0.000002597 -0.000002912 -0.000004308 18 6 -0.000021798 0.000027026 0.000032347 19 1 0.000003990 0.000000982 -0.000001867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035066 RMS 0.000010362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030520 RMS 0.000009527 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 --- -0.06427 0.00215 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06078 0.07774 0.07990 0.08517 0.08589 Eigenvalues --- 0.09250 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14864 0.16119 Eigenvalues --- 0.18470 0.22892 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28713 0.36837 0.37730 0.39064 0.45014 Eigenvalues --- 0.49933 0.53985 0.61816 0.75671 0.76878 Eigenvalues --- 0.83744 Eigenvectors required to have negative eigenvalues: R11 R9 D23 D19 D25 1 -0.77731 0.21990 0.18900 -0.18257 0.16065 R1 R8 D6 R3 D35 1 -0.15882 0.15198 -0.14967 0.14621 0.14241 Angle between quadratic step and forces= 74.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055098 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66847 -0.00003 0.00000 -0.00004 -0.00004 2.66843 R2 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05119 R3 2.62394 -0.00001 0.00000 -0.00001 -0.00001 2.62393 R4 2.81187 -0.00002 0.00000 -0.00003 -0.00003 2.81185 R5 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R6 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R7 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R8 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R9 2.78074 0.00002 0.00000 -0.00001 -0.00001 2.78073 R10 2.70173 0.00000 0.00000 -0.00002 -0.00002 2.70171 R11 3.67301 -0.00002 0.00000 0.00004 0.00004 3.67305 R12 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R13 2.81294 -0.00001 0.00000 -0.00003 -0.00003 2.81291 R14 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R19 2.06269 0.00000 0.00000 0.00002 0.00002 2.06271 A1 2.09720 0.00001 0.00000 0.00005 0.00005 2.09725 A2 2.06060 -0.00002 0.00000 -0.00007 -0.00007 2.06052 A3 2.11444 0.00001 0.00000 0.00005 0.00005 2.11449 A4 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A5 2.01076 -0.00001 0.00000 -0.00004 -0.00004 2.01072 A6 2.11987 0.00001 0.00000 0.00004 0.00004 2.11991 A7 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A8 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A9 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A10 2.24458 0.00003 0.00000 0.00028 0.00028 2.24486 A11 2.08071 -0.00002 0.00000 0.00006 0.00006 2.08077 A12 2.16488 0.00000 0.00000 0.00002 0.00002 2.16491 A13 2.01243 -0.00001 0.00000 -0.00006 -0.00006 2.01237 A14 2.10573 0.00001 0.00000 0.00003 0.00003 2.10577 A15 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A16 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A17 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A18 2.15855 0.00000 0.00000 -0.00001 -0.00001 2.15853 A19 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A20 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A21 2.09823 0.00002 0.00000 0.00015 0.00015 2.09838 A22 2.03314 -0.00001 0.00000 -0.00004 -0.00004 2.03309 A23 2.09273 -0.00001 0.00000 -0.00005 -0.00005 2.09269 A24 1.70037 -0.00002 0.00000 -0.00012 -0.00012 1.70025 A25 2.08753 0.00003 0.00000 0.00017 0.00017 2.08770 A26 2.11563 -0.00001 0.00000 -0.00006 -0.00006 2.11557 A27 1.58678 -0.00001 0.00000 -0.00005 -0.00005 1.58672 A28 1.66693 0.00001 0.00000 -0.00003 -0.00003 1.66690 A29 2.04574 -0.00002 0.00000 -0.00005 -0.00005 2.04569 D1 -0.01763 0.00000 0.00000 -0.00019 -0.00019 -0.01782 D2 2.98943 -0.00001 0.00000 -0.00024 -0.00024 2.98920 D3 -3.00258 0.00000 0.00000 -0.00038 -0.00038 -3.00296 D4 0.00448 -0.00001 0.00000 -0.00043 -0.00043 0.00406 D5 1.15128 -0.00001 0.00000 0.00023 0.00023 1.15151 D6 -0.51222 0.00001 0.00000 0.00033 0.00033 -0.51189 D7 2.91543 0.00000 0.00000 0.00010 0.00010 2.91553 D8 -1.83205 -0.00001 0.00000 0.00004 0.00004 -1.83201 D9 2.78763 0.00001 0.00000 0.00014 0.00014 2.78777 D10 -0.06789 -0.00001 0.00000 -0.00009 -0.00009 -0.06798 D11 -0.08498 0.00000 0.00000 -0.00094 -0.00094 -0.08592 D12 3.07439 0.00000 0.00000 -0.00082 -0.00082 3.07357 D13 3.05132 0.00001 0.00000 -0.00071 -0.00071 3.05061 D14 -0.07250 0.00000 0.00000 -0.00059 -0.00059 -0.07309 D15 0.00043 0.00000 0.00000 0.00008 0.00008 0.00051 D16 3.12876 0.00000 0.00000 0.00006 0.00006 3.12882 D17 -3.13554 0.00000 0.00000 -0.00016 -0.00016 -3.13571 D18 -0.00722 0.00000 0.00000 -0.00018 -0.00018 -0.00740 D19 -0.41330 0.00000 0.00000 0.00055 0.00055 -0.41275 D20 3.09100 0.00000 0.00000 0.00040 0.00040 3.09140 D21 2.72310 0.00001 0.00000 0.00078 0.00078 2.72389 D22 -0.05578 0.00000 0.00000 0.00063 0.00063 -0.05515 D23 0.46926 0.00000 0.00000 -0.00003 -0.00003 0.46924 D24 -3.04739 0.00001 0.00000 0.00013 0.00013 -3.04726 D25 -2.80832 0.00000 0.00000 -0.00007 -0.00007 -2.80839 D26 -0.04179 0.00000 0.00000 0.00009 0.00009 -0.04170 D27 1.85601 0.00001 0.00000 -0.00014 -0.00014 1.85587 D28 -0.89836 -0.00001 0.00000 0.00022 0.00022 -0.89814 D29 1.19646 0.00002 0.00000 0.00037 0.00037 1.19683 D30 -3.03679 0.00000 0.00000 0.00031 0.00031 -3.03648 D31 -0.01146 0.00000 0.00000 0.00006 0.00006 -0.01140 D32 3.13327 0.00000 0.00000 0.00003 0.00003 3.13331 D33 3.11145 0.00000 0.00000 -0.00007 -0.00007 3.11138 D34 -0.02700 0.00000 0.00000 -0.00009 -0.00009 -0.02709 D35 0.53448 0.00000 0.00000 0.00021 0.00021 0.53469 D36 -1.19469 0.00002 0.00000 0.00037 0.00037 -1.19432 D37 -2.88191 0.00001 0.00000 0.00043 0.00043 -2.88149 D38 -2.58999 -0.00001 0.00000 0.00033 0.00033 -2.58966 D39 1.96402 0.00002 0.00000 0.00048 0.00048 1.96450 D40 0.27680 0.00001 0.00000 0.00054 0.00054 0.27734 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-2.895643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,18) 1.3885 -DE/DX = 0.0 ! ! R4 R(2,9) 1.488 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3414 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4778 -DE/DX = 0.0 ! ! R7 R(3,5) 1.092 -DE/DX = 0.0 ! ! R8 R(3,16) 1.388 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4715 -DE/DX = 0.0 ! ! R10 R(6,8) 1.4297 -DE/DX = 0.0 ! ! R11 R(7,18) 1.9437 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3399 -DE/DX = 0.0 ! ! R13 R(9,18) 1.4885 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0812 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0808 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0917 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0915 -DE/DX = 0.0 ! ! A1 A(3,1,4) 120.1607 -DE/DX = 0.0 ! ! A2 A(3,1,18) 118.0635 -DE/DX = 0.0 ! ! A3 A(4,1,18) 121.1483 -DE/DX = 0.0 ! ! A4 A(9,2,13) 123.3314 -DE/DX = 0.0 ! ! A5 A(9,2,16) 115.2083 -DE/DX = 0.0 ! ! A6 A(13,2,16) 121.4596 -DE/DX = 0.0 ! ! A7 A(1,3,5) 119.3358 -DE/DX = 0.0 ! ! A8 A(1,3,16) 119.8065 -DE/DX = 0.0 ! ! A9 A(5,3,16) 120.4026 -DE/DX = 0.0 ! ! A10 A(7,6,8) 128.6052 -DE/DX = 0.0 ! ! A11 A(6,7,18) 119.2157 -DE/DX = 0.0 ! ! A12 A(2,9,10) 124.0386 -DE/DX = 0.0 ! ! A13 A(2,9,18) 115.3039 -DE/DX = 0.0 ! ! A14 A(10,9,18) 120.6496 -DE/DX = 0.0 ! ! A15 A(9,10,11) 123.5172 -DE/DX = 0.0 ! ! A16 A(9,10,12) 123.4457 -DE/DX = 0.0 ! ! A17 A(11,10,12) 113.0369 -DE/DX = 0.0 ! ! A18 A(2,13,14) 123.6757 -DE/DX = 0.0 ! ! A19 A(2,13,15) 123.4094 -DE/DX = 0.0 ! ! A20 A(14,13,15) 112.9112 -DE/DX = 0.0 ! ! A21 A(2,16,3) 120.2196 -DE/DX = 0.0 ! ! A22 A(2,16,17) 116.4903 -DE/DX = 0.0 ! ! A23 A(3,16,17) 119.9049 -DE/DX = 0.0 ! ! A24 A(1,18,7) 97.424 -DE/DX = 0.0 ! ! A25 A(1,18,9) 119.6069 -DE/DX = 0.0 ! ! A26 A(1,18,19) 121.2164 -DE/DX = 0.0 ! ! A27 A(7,18,9) 90.9155 -DE/DX = 0.0 ! ! A28 A(7,18,19) 95.5081 -DE/DX = 0.0 ! ! A29 A(9,18,19) 117.2122 -DE/DX = 0.0 ! ! D1 D(4,1,3,5) -1.01 -DE/DX = 0.0 ! ! D2 D(4,1,3,16) 171.2819 -DE/DX = 0.0 ! ! D3 D(18,1,3,5) -172.035 -DE/DX = 0.0 ! ! D4 D(18,1,3,16) 0.2569 -DE/DX = 0.0 ! ! D5 D(3,1,18,7) 65.9636 -DE/DX = 0.0 ! ! D6 D(3,1,18,9) -29.3483 -DE/DX = 0.0 ! ! D7 D(3,1,18,19) 167.042 -DE/DX = 0.0 ! ! D8 D(4,1,18,7) -104.9685 -DE/DX = 0.0 ! ! D9 D(4,1,18,9) 159.7197 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) -3.8901 -DE/DX = 0.0 ! ! D11 D(13,2,9,10) -4.8689 -DE/DX = 0.0 ! ! D12 D(13,2,9,18) 176.1496 -DE/DX = 0.0 ! ! D13 D(16,2,9,10) 174.8278 -DE/DX = 0.0 ! ! D14 D(16,2,9,18) -4.1538 -DE/DX = 0.0 ! ! D15 D(9,2,13,14) 0.0248 -DE/DX = 0.0 ! ! D16 D(9,2,13,15) 179.2646 -DE/DX = 0.0 ! ! D17 D(16,2,13,14) -179.6535 -DE/DX = 0.0 ! ! D18 D(16,2,13,15) -0.4137 -DE/DX = 0.0 ! ! D19 D(9,2,16,3) -23.6805 -DE/DX = 0.0 ! ! D20 D(9,2,16,17) 177.1012 -DE/DX = 0.0 ! ! D21 D(13,2,16,3) 156.0224 -DE/DX = 0.0 ! ! D22 D(13,2,16,17) -3.1959 -DE/DX = 0.0 ! ! D23 D(1,3,16,2) 26.8869 -DE/DX = 0.0 ! ! D24 D(1,3,16,17) -174.6027 -DE/DX = 0.0 ! ! D25 D(5,3,16,2) -160.9047 -DE/DX = 0.0 ! ! D26 D(5,3,16,17) -2.3943 -DE/DX = 0.0 ! ! D27 D(8,6,7,18) 106.3416 -DE/DX = 0.0 ! ! D28 D(6,7,18,1) -51.4721 -DE/DX = 0.0 ! ! D29 D(6,7,18,9) 68.5523 -DE/DX = 0.0 ! ! D30 D(6,7,18,19) -173.9955 -DE/DX = 0.0 ! ! D31 D(2,9,10,11) -0.6567 -DE/DX = 0.0 ! ! D32 D(2,9,10,12) 179.5233 -DE/DX = 0.0 ! ! D33 D(18,9,10,11) 178.273 -DE/DX = 0.0 ! ! D34 D(18,9,10,12) -1.5469 -DE/DX = 0.0 ! ! D35 D(2,9,18,1) 30.6235 -DE/DX = 0.0 ! ! D36 D(2,9,18,7) -68.4508 -DE/DX = 0.0 ! ! D37 D(2,9,18,19) -165.1215 -DE/DX = 0.0 ! ! D38 D(10,9,18,1) -148.3955 -DE/DX = 0.0 ! ! D39 D(10,9,18,7) 112.5302 -DE/DX = 0.0 ! ! D40 D(10,9,18,19) 15.8594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H8O2S1|WQT14|16-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.0675653837,-1.6918814733,1.0358160385|C,-1. 0520195871,0.8354908092,0.1813840689|C,0.3740329181,-0.4956889752,1.72 08043799|H,0.4313070339,-2.6434422634,1.4105367091|H,0.9651419209,-0.5 407206765,2.6378403156|S,1.5727801712,0.4427325583,-0.5745176314|O,0.9 484333254,-0.7609361822,-1.1460950115|O,2.8404002154,0.5674321625,0.07 48050022|C,-1.4130032901,-0.4296933008,-0.5136555488|C,-2.456475192,-0 .5576899293,-1.3443477188|H,-3.1377145816,0.2493000301,-1.5759134645|H ,-2.7056309391,-1.4798130391,-1.8501239451|C,-1.6843030845,1.999335494 4,-0.0308136659|H,-2.5058791095,2.116958646,-0.7207883918|H,-1.4310463 475,2.9151732311,0.4810059005|C,0.0637592426,0.7283178974,1.1444675944 |H,0.3783570096,1.6540100854,1.6302215588|C,-0.5372521155,-1.594503028 5,-0.2102703512|H,-0.607749954,-2.4582296961,-0.8739283289||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4.171e-010|RMSF=1.036e-005| ZeroPoint=0.1313643|Thermal=0.1415888|Dipole=-0.9695435,0.1027542,-0.1 228346|DipoleDeriv=-0.6704014,-0.2928383,-0.2086047,-0.1581224,-0.8325 131,-0.027724,-0.2129491,-0.4385907,-0.73091,0.4321857,-0.1025998,0.03 88563,0.0992952,0.0404246,0.0496029,0.2230137,-0.296961,0.1849128,-0.0 422333,0.1377219,-0.0149941,0.4446566,0.940816,0.1370003,-0.024422,0.0 311996,0.0302046,0.1783902,-0.0375092,0.0158161,-0.0344073,0.3154633,- 0.1314686,-0.0275136,-0.0921574,0.157289,0.1468909,-0.0045616,0.106907 6,0.0004767,0.0672565,-0.0047608,0.0468839,-0.0703513,0.2755998,2.0663 909,0.5103208,-0.132231,-0.2978099,0.7598831,0.3526913,0.1732806,0.478 5448,1.0012604,-0.6369269,0.0502526,0.0898771,0.2034906,-0.326821,-0.1 626614,-0.0339177,-0.3386915,-0.7359803,-1.3492925,-0.3384767,0.174834 8,0.1066632,-0.5589278,0.0039841,-0.557685,-0.2812579,-0.3778629,-0.06 30254,-0.00942,-0.0152704,-0.0695602,0.1098218,-0.029959,-0.1813237,-0 .0227526,-0.1175981,-0.4553759,-0.0780847,-0.0614423,0.0332817,-0.3603 61,0.0144278,0.0069999,-0.037099,-0.3779313,0.2591264,0.0190907,0.0507 819,-0.1134428,0.069333,-0.1071053,-0.002127,-0.0243698,0.1716535,0.17 66013,0.0485005,0.0166824,0.1290998,0.254158,0.109921,0.0487861,0.0632 931,0.2167194,-0.5236367,0.1150417,0.0311649,0.0822872,-0.5948517,-0.0 100181,-0.0245061,0.1072732,-0.4394035,0.2287568,-0.144499,-0.015418,- 0.018892,0.1203653,-0.0329494,0.0316075,-0.122516,0.1619981,0.1392158, 0.062385,-0.014346,-0.0340276,0.3340368,0.0405887,-0.0451573,0.0924544 ,0.1814733,-0.6561146,-0.0711852,0.0762647,-0.214217,-0.687557,-0.0543 381,0.4186203,0.4855921,-0.4936965,0.1297727,0.0922282,0.012444,0.0185 879,0.2417145,0.1151721,-0.0396768,0.0584313,0.1864059,0.5673109,0.054 6152,-0.1413943,-0.2215601,-0.1178109,-0.3522029,0.1954764,0.2689258,0 .5680946,0.0723399,-0.010988,-0.0100382,0.0442053,0.2254939,0.0897936, 0.0046046,0.1390528,0.1377894|Polar=112.7219962,8.8870989,119.2457504, 24.9112513,8.4709978,84.9500505|HyperPolar=409.3179183,154.6093391,-38 .871189,-63.9506111,-338.7365145,-30.7370946,165.535532,78.6046585,-34 .5412511,-154.6969763|PG=C01 [X(C8H8O2S1)]|NImag=1||0.25641724,-0.0316 5331,0.59776721,0.20973741,0.01634014,0.56341265,-0.00421991,-0.000672 29,-0.00278733,0.46790160,0.00252947,-0.00172591,0.00157512,-0.2038751 0,0.79867562,-0.00577841,-0.00656485,-0.01359882,0.21751409,0.01011871 ,0.34774091,-0.08071059,-0.06402761,-0.03551190,-0.01218402,0.02305986 ,-0.01908517,0.26357790,-0.01189991,-0.24373630,-0.04156045,0.02094202 ,-0.01125292,0.03821899,-0.02287036,0.67670243,-0.03111109,-0.13889221 ,-0.12769871,-0.01623062,0.02221893,-0.01659205,0.19234353,-0.01466947 ,0.49230099,-0.05583536,0.05709949,-0.01552106,0.00000739,-0.00020178, 0.00046307,0.00523308,-0.00358982,-0.00045166,0.05309140,0.05558780,-0 .17725455,0.05716125,0.00009743,0.00002523,0.00017892,0.00519465,-0.04 104269,-0.00045125,-0.06735397,0.22310177,-0.02034418,0.05586616,-0.06 052943,-0.00015365,0.00007000,-0.00043579,0.00266353,-0.00997228,0.006 23524,0.03819719,-0.06647654,0.07339264,-0.00065199,-0.00382609,-0.011 82168,0.00350636,-0.00030814,-0.00325577,-0.09481670,-0.00073136,-0.07 983051,-0.00052923,-0.00031908,0.00062605,0.09383289,-0.01441363,-0.00 544537,-0.02348547,-0.00002026,-0.00220736,0.00096534,0.00278452,-0.03 422218,0.00703710,-0.00056399,-0.00018342,-0.00073214,-0.00527317,0.05 383231,-0.01502835,-0.01281171,-0.01974770,-0.00226989,0.00105201,0.00 100995,-0.07925323,0.00938286,-0.16606993,0.00054132,-0.00042331,0.000 08167,0.11072369,-0.00786655,0.19968882,0.00088426,0.00529322,0.002522 62,-0.02140645,0.00414909,0.00085169,-0.00048256,-0.02043290,0.0102258 9,0.00100396,-0.00145542,0.00062620,0.00109921,0.00002352,0.00137851,0 .49545119,-0.01399864,-0.01842967,-0.03200025,0.00452473,-0.00014851,- 0.00334146,-0.00118225,0.03852622,0.00637994,-0.00009576,0.00034390,-0 .00012884,0.00012479,0.00014709,-0.00089600,0.20267967,0.26255275,-0.0 1168329,-0.01318575,-0.03031897,0.01246114,-0.00156677,0.00168952,0.00 522240,0.04655010,-0.01203143,0.00144632,-0.00010909,-0.00056504,0.002 09429,0.00052116,-0.00143911,0.23704092,0.10953877,0.20382950,0.026123 78,0.02163834,0.06570081,-0.00456195,0.00239971,0.00490410,-0.00109625 ,-0.05653565,-0.00439385,-0.00309317,0.00048863,0.00139419,-0.00169642 ,-0.00009775,0.00079677,-0.09493919,-0.08676658,-0.02774323,0.07978193 ,0.01868291,0.02161047,0.06098556,-0.00112549,-0.00037249,0.00253337,- 0.00090960,-0.05379789,-0.00544824,-0.00180668,-0.00017381,0.00081957, -0.00081296,-0.00015342,0.00104743,-0.15210474,-0.21571531,-0.09453136 ,0.08739043,0.21881570,0.00139856,0.00162404,-0.02917260,0.00049024,-0 .00165494,-0.00333120,0.00212601,0.00944151,-0.00392394,0.00042638,-0. 00028616,-0.00040716,0.00023702,-0.00005161,0.00048781,-0.06521806,-0. 11180200,-0.08458387,0.06090488,0.13207374,0.11978320,-0.00173966,-0.0 0367115,-0.00135670,0.00290971,0.00013867,0.00237818,-0.00317724,0.006 78360,0.00059020,-0.00057227,0.00103247,-0.00050923,-0.00061257,0.0000 8959,-0.00092271,-0.37080759,-0.06133591,-0.19305860,-0.01004669,0.007 26313,-0.00880827,0.39825633,-0.00070120,0.00031233,0.00054306,0.00040 288,0.00015445,0.00078968,-0.00110729,-0.00097322,0.00023039,0.0003962 6,-0.00005326,-0.00012392,0.00032562,-0.00012172,0.00007517,-0.0338110 2,-0.01336890,-0.01557877,-0.02018482,-0.00884511,-0.01437485,0.053942 80,0.02142787,-0.00122172,-0.00287070,-0.00308028,0.00191454,-0.000177 22,-0.00010401,0.00054737,0.00699535,-0.00011470,-0.00031816,0.0005676 9,-0.00032549,-0.00094793,-0.00017397,-0.00065907,-0.18058054,-0.03215 652,-0.11617837,-0.00951044,0.00442660,-0.00282486,0.19166444,0.029624 32,0.11014881,-0.01241900,0.01816827,-0.01514594,-0.06965094,-0.029973 64,-0.01360237,-0.00447572,-0.00316839,-0.00197343,0.00302526,0.000437 75,-0.00269956,-0.00007196,-0.00005540,0.00017456,-0.00328052,0.003823 42,0.00376115,-0.03059303,-0.00806099,0.01002641,-0.00053230,-0.000110 75,0.00012416,0.62721408,0.01542070,-0.00435636,0.01800481,-0.04410396 ,-0.18419973,-0.07266612,-0.00056196,-0.00032968,0.00099107,0.00221215 ,0.00005217,-0.00105224,-0.00005350,-0.00005167,0.00003233,-0.00131410 ,-0.00146323,0.00035159,0.00434844,0.00511037,-0.00236026,-0.00021570, 0.00023946,-0.00038414,-0.03113914,0.52557954,-0.02604986,0.01899715,- 0.02179604,-0.01697144,-0.05883363,-0.10328795,-0.00225331,0.00616431, -0.00289864,-0.00302383,-0.00052138,-0.00108809,0.00050392,-0.00000755 ,0.00005596,-0.00004797,-0.00117048,-0.00074469,0.00592389,0.00073695, 0.00022739,-0.00051710,-0.00000026,-0.00026888,0.35240783,0.09750185,0 .46054682,0.00048092,0.00280260,0.00037017,-0.01105444,-0.02446341,-0. 01939333,0.00032396,-0.00025091,0.00013616,-0.00006392,-0.00031886,-0. 00027432,0.00001339,0.00000973,0.00010004,0.00108497,-0.00063804,0.000 12216,-0.00050948,0.00155471,-0.00077625,-0.00045290,0.00008350,-0.000 34681,-0.37260837,-0.03700645,-0.24923405,0.57915990,0.00292685,-0.000 69077,0.00289359,-0.02062926,-0.00950360,-0.01962607,-0.00026590,-0.00 303060,-0.00041287,-0.00032459,0.00007816,0.00051150,-0.00008663,0.000 06674,0.00012645,0.00031317,0.00011917,-0.00078417,0.00050639,0.000138 47,0.00031428,0.00004144,0.00003215,0.00029830,-0.03651626,-0.06992911 ,-0.03306425,-0.01440426,0.40958903,0.00096469,0.00181452,0.00276378,- 0.01868609,-0.02386722,-0.01653027,0.00017749,-0.00198236,-0.00022294, 0.00005879,-0.00008113,-0.00008081,0.00002028,0.00002976,0.00002828,0. 00083623,-0.00077358,-0.00077591,0.00068970,0.00137539,0.00027983,-0.0 0028042,0.00009246,-0.00007421,-0.24788417,-0.03387069,-0.25467957,0.3 3209123,0.08618918,0.40730843,-0.00034775,0.00042695,0.00010057,-0.002 12347,-0.00100945,0.00069079,0.00011761,-0.00003128,-0.00011500,-0.000 24045,0.00007842,-0.00004910,-0.00003319,-0.00000592,-0.00004563,-0.00 057729,-0.00004513,-0.00028689,0.00099245,-0.00006008,-0.00000912,0.00 025803,-0.00005443,0.00013465,-0.02537200,0.01953793,-0.01669824,-0.11 150573,0.08753323,-0.02183349,0.13275178,-0.00105674,-0.00024592,-0.00 129309,-0.00091964,0.00054666,0.00028084,0.00016493,0.00135419,0.00018 680,-0.00007223,-0.00012595,0.00002405,0.00007730,-0.00000849,-0.00002 060,0.00040086,-0.00046001,-0.00001200,0.00012976,0.00066938,-0.000077 94,-0.00018972,0.00006747,-0.00019043,0.00768096,0.00290897,0.00411381 ,0.08918959,-0.14206387,0.03238203,-0.10932023,0.16072312,0.00064175,0 .00009018,0.00032192,0.00067380,0.00061679,-0.00270160,-0.00011130,-0. 00031094,0.00011469,0.00033520,0.00004125,-0.00013062,-0.00003164,-0.0 0000840,-0.00000779,-0.00012731,0.00044450,0.00053734,-0.00111849,-0.0 0048633,-0.00000642,0.00012677,0.00000549,0.00002144,-0.02219493,0.013 24269,-0.00572987,-0.02072397,0.03120359,-0.04699684,0.04552633,-0.033 85226,0.04401982,0.00053812,0.00019086,0.00091830,0.00137372,0.0015838 6,-0.00477628,-0.00007590,-0.00077551,-0.00003190,0.00009059,0.0000892 0,-0.00002831,-0.00000785,0.00000730,-0.00003355,-0.00021754,0.0000659 5,-0.00009835,-0.00023771,-0.00021522,0.00032736,0.00013180,0.00001303 ,0.00010359,-0.01090365,-0.02223852,-0.02083757,-0.04579647,-0.0362914 5,-0.01591587,0.00535133,0.01240677,0.00169646,0.05302588,0.00055486,- 0.00027708,0.00064902,0.00083403,0.00015569,-0.00212816,0.00001065,-0. 00046878,-0.00011536,0.00006674,0.00019331,-0.00001643,-0.00006219,-0. 00001270,-0.00004127,-0.00068710,0.00035147,0.00003869,0.00040049,-0.0 0062772,-0.00015342,0.00027941,-0.00011482,0.00014788,-0.00945540,-0.0 0554125,-0.01080572,-0.03878219,-0.17555373,-0.07565245,0.00243727,-0. 02175874,-0.00861857,0.04515730,0.20175936,0.00022603,-0.00000231,0.00 016076,-0.00527442,-0.00188214,0.00400172,0.00003497,-0.00027847,-0.00 010826,-0.00020427,0.00006426,0.00005514,-0.00006293,0.00000441,0.0000 0468,-0.00036964,0.00029530,0.00003778,0.00049466,-0.00018600,-0.00026 161,0.00026508,-0.00006107,0.00013076,-0.01646398,-0.02010336,-0.01254 549,-0.01663607,-0.07387922,-0.07934680,-0.00167267,-0.00123507,0.0070 8569,0.03933510,0.09605428,0.08431575,0.00213747,0.00209643,0.00300611 ,-0.17452875,0.20617919,-0.04088087,-0.00158716,-0.00542202,-0.0021333 6,-0.00011019,-0.00015157,0.00015715,0.00009478,0.00048113,0.00006146, 0.00035570,0.00006835,-0.00139225,-0.00007453,-0.00015485,0.00090656,- 0.00089387,0.00007774,0.00005533,0.00910500,0.00649955,0.00613097,-0.0 0125050,-0.00282818,-0.00284281,-0.00073517,-0.00028401,-0.00037136,-0 .00005130,-0.00016967,0.00015176,0.39382069,-0.00066112,-0.00144257,-0 .00101933,0.20541158,-0.44448571,0.06613080,-0.00094280,0.00402886,-0. 00010835,0.00002313,0.00025323,-0.00011177,0.00010880,-0.00007748,-0.0 0021311,-0.00215947,-0.00010910,0.00088958,-0.00002296,-0.00035491,-0. 00005679,0.00124239,0.00020496,0.00061071,0.00360907,-0.05250904,-0.01 388340,0.00235996,-0.00422711,0.00058799,-0.00025877,-0.00093200,-0.00 032497,0.00023168,0.00036203,0.00031024,-0.21075428,0.72048421,0.00185 375,0.00195790,0.00349595,-0.04047961,0.06679576,-0.07248040,-0.002126 36,-0.00468983,-0.00113436,0.00002095,0.00000227,0.00002246,0.00023340 ,0.00029046,-0.00011838,0.00083119,0.00073282,-0.00124816,-0.00039137, -0.00099266,0.00117078,-0.00099408,-0.00026924,-0.00007498,0.00466187, -0.01216408,0.00617206,-0.00132934,-0.00362440,-0.00091240,-0.00055164 ,-0.00038915,-0.00051934,0.00031176,0.00001965,-0.00022145,0.17346195, -0.00629169,0.27800304,-0.00049773,-0.00071965,-0.00104353,-0.01752022 ,0.01462350,-0.01669372,-0.00017480,0.00169626,-0.00037173,0.00002613, 0.00007426,-0.00004252,-0.00025526,0.00008023,-0.00004711,-0.00032673, -0.00043074,-0.00000641,0.00051895,0.00036654,-0.00030318,0.00044128,0 .00005128,0.00003623,-0.00158887,0.00050520,0.00165790,-0.00025626,-0. 00000649,-0.00012905,0.00052055,0.00005364,0.00017521,0.00014171,0.000 32757,-0.00005642,-0.14749463,0.01446207,-0.08974724,0.16698865,-0.000 40866,-0.00028219,-0.00069187,0.02618258,-0.00954908,0.01807263,0.0003 0121,0.00091879,0.00020595,0.00001724,-0.00003143,-0.00000361,-0.00011 776,-0.00004372,0.00007986,0.00031800,-0.00019088,0.00002417,0.0000458 3,0.00027506,-0.00015435,-0.00006608,0.00000899,-0.00009064,0.00016214 ,-0.00116315,0.00071266,0.00018826,-0.00156741,-0.00023671,-0.00045779 ,0.00025997,-0.00034609,-0.00004005,0.00005796,-0.00009501,0.01307873, -0.03600073,0.01292679,-0.02904218,0.04917279,-0.00007005,-0.00000359, 0.00004500,-0.01286238,0.00869259,-0.00305180,0.00034095,-0.00034375,0 .00046606,-0.00000949,0.00001417,0.00000102,0.00033748,-0.00009937,-0. 00023536,-0.00092452,0.00010699,0.00061793,-0.00021058,-0.00021978,-0. 00028832,0.00046082,0.00008759,0.00021669,0.00176012,0.00109202,-0.001 64930,-0.00010421,-0.00029425,-0.00021075,0.00011040,0.00007273,0.0003 2895,-0.00014708,0.00016984,0.00026224,-0.09068075,0.01412414,-0.11636 601,0.12019346,-0.01708141,0.12229708,-0.00001873,0.00015374,0.0003051 5,0.00655528,0.01413782,0.00455302,0.00009991,-0.00048618,0.00007754,0 .00001236,-0.00000653,-0.00001178,0.00010505,-0.00002210,-0.00003711,0 .00006953,0.00057741,0.00020652,-0.00027565,-0.00021384,0.00009334,-0. 00018525,-0.00015294,-0.00011930,0.00284912,0.00162505,-0.00444860,-0. 00005568,-0.00002596,0.00023650,0.00008854,0.00022889,-0.00015936,-0.0 0023016,-0.00021120,0.00027941,-0.04815309,-0.04137652,-0.01978178,-0. 00380251,-0.01249076,-0.01479703,0.04547817,0.00028389,0.00054156,0.00 070194,0.00309770,-0.04110754,-0.01154543,-0.00033546,-0.00105424,-0.0 0018560,0.00000777,-0.00007597,0.00002978,0.00007874,0.00006210,0.0001 2653,0.00101538,0.00035689,-0.00024280,-0.00041394,-0.00013585,0.00035 994,-0.00072787,-0.00017623,-0.00025028,0.00238431,-0.00194223,-0.0009 2276,0.00024991,0.00028049,0.00032430,-0.00014284,0.00022768,-0.000118 41,-0.00011569,-0.00025421,0.00001137,-0.03948925,-0.17093924,-0.07601 799,-0.00314627,0.00032026,-0.00538206,0.03719579,0.21473659,-0.000162 73,-0.00015946,-0.00045907,0.00034353,-0.00239646,0.00629001,-0.000196 47,0.00055313,-0.00016597,0.00000019,-0.00003963,0.00000652,-0.0001334 4,0.00007088,0.00016223,0.00053332,-0.00011819,0.00006038,0.00004599,0 .00022830,-0.00007408,-0.00015426,-0.00000959,-0.00016127,-0.00413401, -0.00104828,0.00436599,0.00029715,-0.00009625,-0.00016135,-0.00022916, 0.00013846,0.00018792,0.00022684,-0.00003318,-0.00039130,-0.01890419,- 0.07785337,-0.08177537,-0.01193948,-0.01355790,-0.00631069,0.03305611, 0.09339142,0.07980624,0.00553940,-0.00888722,-0.00807551,-0.16080768,0 .00021427,-0.09082847,-0.07758656,0.09303848,-0.04759636,0.00245864,-0 .00022202,-0.00220131,-0.00204966,0.01645118,-0.01488710,0.00059139,-0 .01907635,-0.01431135,0.02006454,0.01927847,-0.00085831,-0.01325435,0. 00128657,-0.00000296,-0.00811730,-0.01251042,-0.01847220,-0.00059330,- 0.00110563,-0.00190688,0.00019744,-0.00003452,0.00024929,-0.00039369,0 .00012415,0.00046175,-0.02814584,0.02816889,-0.02421065,0.00311884,0.0 0214573,-0.00342530,-0.00219893,-0.00049064,0.00172167,0.32454984,-0.0 1615342,-0.08384699,-0.03575352,0.00299637,-0.05441735,-0.00575910,0.0 7713082,-0.31682603,0.15211492,0.00020913,-0.00077294,-0.00257879,0.01 039834,-0.00895485,0.01121786,0.00583636,-0.02468821,-0.01495665,0.023 77757,0.01827328,-0.01107508,-0.00233281,0.00191774,-0.00372796,-0.016 35139,-0.00318570,-0.02119915,-0.00037079,-0.00123848,-0.00062687,0.00 016182,-0.00059974,0.00019815,-0.00015617,0.00008817,0.00002155,0.0303 2241,-0.01101019,0.02190002,0.00156980,-0.00201870,-0.00069591,0.00027 222,-0.00073540,0.00052179,-0.06659254,0.67305478,0.02755580,0.0282319 4,0.06049507,-0.10537897,0.00387748,-0.13292198,-0.04132051,0.05599356 ,-0.12695373,-0.00307018,-0.00249758,0.00119903,-0.01557556,0.02464759 ,-0.01393651,-0.01102097,0.03379983,0.01222610,-0.03712167,-0.04425445 ,0.00234997,0.00922803,-0.00171035,0.01016751,-0.02319217,-0.01275291, -0.01266729,-0.00058448,-0.00309762,-0.00098088,0.00015117,0.00072090, -0.00013304,-0.00036737,-0.00008988,-0.00050166,-0.02303258,0.01803608 ,-0.00952125,-0.00250668,-0.00033310,0.00380937,0.00106219,0.00012090, -0.00172510,0.23648188,-0.04664105,0.33024121,0.00471915,0.00202088,0. 00021946,-0.01181733,-0.01600771,-0.01883684,0.00447135,-0.00047939,0. 00097468,-0.00005916,-0.00006701,0.00000930,-0.00092638,0.00050410,0.0 0101613,0.00071925,0.00546808,0.00488924,-0.00226161,-0.00182161,0.001 29563,-0.00057227,-0.00079788,-0.00077586,-0.00149439,0.00136488,-0.00 170414,0.00001266,-0.00065393,-0.00012411,-0.00002270,0.00005551,0.000 04688,-0.00001260,-0.00001093,-0.00018778,-0.00139132,0.00005282,-0.00 076096,0.00007230,-0.00003830,0.00002235,-0.00035913,0.00054783,-0.000 47980,-0.04942022,-0.04349250,-0.02450017,0.05744197,0.00139411,-0.001 16398,0.00250832,-0.00738703,0.00052462,-0.00694611,-0.00403122,-0.042 95274,-0.00488770,-0.00012744,-0.00038856,-0.00013290,0.00016086,-0.00 036595,0.00056332,0.00342377,-0.00039390,-0.00348508,-0.00036161,-0.00 008250,0.00063762,-0.00138116,-0.00053085,-0.00061208,0.00028726,0.000 35264,0.00044518,0.00016859,-0.00004042,0.00009425,-0.00006654,0.00007 671,-0.00001200,-0.00002761,-0.00003849,-0.00003842,0.00023005,-0.0004 7754,0.00011797,-0.00001739,-0.00001649,-0.00007066,0.00049576,0.00011 082,0.00040722,-0.04537391,-0.16604094,-0.06923004,0.05242766,0.210955 22,-0.00385239,0.00087484,0.00014085,-0.01634854,-0.01506442,-0.013152 70,0.00146614,0.00825033,0.00722728,0.00011095,0.00021567,0.00026105,0 .00120687,0.00071157,-0.00022327,0.00382057,-0.00574925,-0.00629830,0. 00165753,0.00134455,-0.00072995,-0.00087779,0.00018429,-0.00058214,-0. 00166880,-0.00047164,-0.00065471,0.00003689,-0.00026822,-0.00017781,0. 00001355,0.00001366,-0.00000782,-0.00015082,-0.00004339,0.00007993,-0. 00048957,-0.00004000,-0.00090503,-0.00000367,-0.00007517,-0.00005464,- 0.00049798,0.00042214,0.00012377,-0.02458331,-0.07162035,-0.07023641,0 .04087688,0.08166449,0.08447592,-0.14161406,0.01149101,-0.17754537,0.0 0887272,0.00578302,0.00338231,-0.00136710,0.00369874,-0.01690174,-0.00 332744,0.00719621,-0.01757955,0.00346199,0.00008991,-0.00252388,-0.008 17404,-0.03178201,-0.01946058,0.02724550,0.03872542,-0.00217952,0.0008 2074,-0.00001928,-0.00070903,-0.10340050,0.07992626,-0.01181905,-0.035 88958,0.02091343,-0.02524525,0.00067221,0.00150675,-0.00470605,-0.0022 5916,-0.00110938,0.00013527,-0.00127158,0.00003423,-0.00134504,0.00012 033,0.00027755,-0.00007928,-0.00006707,-0.00010824,0.00028295,-0.01432 158,-0.00699181,0.01344489,0.00131551,0.00012015,-0.00113381,0.3046189 8,-0.00520166,-0.08344481,-0.01884019,0.01248329,-0.03995209,-0.009589 77,-0.01441230,0.03031745,-0.02344399,0.01477361,-0.00475255,0.0235379 8,0.00052718,-0.00244559,-0.00152111,-0.01014113,-0.02786107,-0.014164 32,0.02908449,0.02204608,-0.00286920,-0.00143826,-0.00012127,-0.002396 77,0.08884506,-0.18028127,0.02310007,0.01907091,-0.00142391,0.01418100 ,0.00144240,-0.00051945,-0.00187048,-0.00041825,0.00147193,0.00080289, 0.00060075,-0.00249123,0.00005210,-0.00049171,-0.00019177,-0.00021276, 0.00020187,-0.00011354,0.00004438,-0.00693546,-0.02008493,0.01653392,0 .00128067,0.00061367,-0.00049903,-0.11956435,0.45807178,-0.11694952,0. 06998589,-0.29777681,0.00442072,-0.01034494,0.01679445,-0.02132925,-0. 10646152,-0.04691180,-0.01932425,0.01246572,-0.01685032,-0.00431617,-0 .00140653,0.00122385,-0.00046237,0.03494053,0.03521627,-0.06301507,-0. 06007762,0.00097339,0.00242111,0.00079429,0.00352890,-0.02385629,0.027 12730,-0.05828938,-0.02377828,0.01328937,-0.00921479,-0.00530683,-0.00 080110,0.00364618,-0.00017953,0.00030611,-0.00293899,-0.00315192,-0.00 101101,-0.00351429,0.00072908,0.00065588,0.00010922,0.00006196,-0.0007 4971,0.00016665,0.01228350,0.02779269,-0.05041174,-0.00209212,-0.00090 746,0.00094984,0.27006560,0.08507378,0.52638019,0.00121634,-0.00792275 ,-0.01406829,-0.00125221,0.00103988,-0.00160586,0.00391028,0.00051007, -0.00320718,-0.00111746,-0.00038231,0.00021996,-0.00046268,-0.00006881 ,0.00025633,-0.00104826,-0.00197837,0.00080205,-0.00534442,-0.00597956 ,-0.00008003,0.00002857,0.00036073,-0.00004878,0.00231536,0.01770354,0 .00545334,-0.00103970,0.00090438,-0.00022690,0.00000782,-0.00001825,0. 00007306,-0.00046670,0.00029592,-0.00045627,0.00017382,0.00047108,0.00 034340,-0.00003190,-0.00005549,0.00008532,0.00008844,0.00010901,-0.000 17406,0.00037100,-0.00023162,-0.00025647,-0.00041474,0.00006580,0.0004 1751,-0.03543414,-0.00970544,-0.00622451,0.03850038,-0.00123162,0.0021 1088,-0.00671807,0.00176143,-0.00115966,0.00087965,0.00199976,-0.00216 238,-0.00074941,-0.00066945,0.00080746,0.00047008,-0.00021058,0.000186 11,0.00008979,-0.00134352,0.00043090,0.00070440,-0.00582875,-0.0066789 0,0.00046488,0.00054359,-0.00006082,0.00035852,0.00943191,-0.02929011, -0.01136367,0.00055761,-0.00103557,0.00001986,-0.00016565,-0.00012031, 0.00010561,0.00053283,0.00020797,0.00019664,-0.00038106,-0.00027660,-0 .00035760,0.00004418,0.00004150,0.00004309,0.00009756,-0.00010132,-0.0 0004307,0.00051999,0.00108691,-0.00135579,-0.00035301,-0.00014121,0.00 015017,-0.01018731,-0.14883739,-0.09067218,0.00488223,0.18499270,-0.01 012681,-0.02129336,-0.02665982,-0.00037585,0.00077001,0.00066045,-0.00 373478,-0.00127796,-0.00151766,0.00032270,0.00017476,-0.00084153,-0.00 000828,-0.00044647,-0.00030581,0.00008546,0.00189784,-0.00003165,0.000 99325,0.00062577,0.00033024,0.00034490,-0.00029874,0.00023422,-0.00009 924,-0.00147002,0.00493215,0.00002734,0.00032099,-0.00001534,0.0000700 3,-0.00006134,-0.00003020,-0.00035262,0.00031210,0.00018097,-0.0000508 9,0.00022468,-0.00007291,0.00009898,-0.00001188,0.00001366,-0.00007884 ,-0.00007365,0.00005445,0.00016070,0.00086589,-0.00049645,0.00011105,- 0.00011593,-0.00023551,-0.00608390,-0.08791934,-0.10307927,0.01869673, 0.10777685,0.12688016||-0.00003507,-0.00000022,0.00000319,0.00001035,0 .00000140,0.00000172,0.00000898,0.00001211,0.00000947,-0.00000104,-0.0 0000063,-0.00000081,0.00000210,0.00000151,0.00000047,-0.00000864,0.000 00727,-0.00001846,0.00002380,0.00000041,0.00000020,-0.00000421,-0.0000 1058,0.00000011,-0.00000826,-0.00000453,0.00002012,0.00000045,-0.00000 033,-0.00000504,-0.00000063,0.00000036,-0.00000017,-0.00000059,-0.0000 0024,0.00000003,-0.00000482,0.00000125,0.00000576,-0.00000020,0.000000 48,0.00000037,-0.00000004,-0.00000038,-0.00000026,0.00000263,0.0000172 2,0.00000948,-0.00000260,0.00000291,0.00000431,0.00002180,-0.00002703, -0.00003235,-0.00000399,-0.00000098,0.00000187|||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:51:53 2017.