Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6812. 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 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\alt_product opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; -------------- alt_productopt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.71021 -1.55625 0.03573 H 1.54197 -2.63148 0.037 C 2.99827 -1.05575 -0.16239 H 3.8291 -1.74293 -0.31761 C 3.22583 0.32503 -0.16168 H 4.23191 0.71141 -0.31464 C 2.16017 1.20738 0.02897 H 2.33714 2.2823 0.01665 C 0.86577 0.71341 0.23139 C 0.63462 -0.67664 0.24068 C -0.73119 -1.19742 0.48929 H -0.83464 -2.26677 0.22838 H -0.97284 -1.1479 1.57361 C -0.30516 1.64236 0.38428 H -0.71777 1.64055 1.41124 H -0.08045 2.68664 0.08728 S -2.01546 -0.27017 -0.45226 O -1.32451 1.25998 -0.54698 O -3.15638 -0.24188 0.46453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.396 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4045 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0885 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3966 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0895 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4002 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4092 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.5025 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4827 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1056 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.112 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8427 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1068 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1087 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.4327 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6816 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4639 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8025 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.0126 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 120.1839 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.8541 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.246 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.8999 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.0304 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 119.9579 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.0109 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 119.8585 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 120.1481 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 119.9931 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 120.0403 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 121.1346 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 118.7761 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 119.4194 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 120.6596 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 119.9122 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 112.7276 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 110.367 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 112.3074 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.6468 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 107.5118 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 108.9272 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 112.5795 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 113.3999 calculate D2E/DX2 analytically ! ! A27 A(9,14,18) 108.8648 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.0061 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 109.722 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 102.7953 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 101.5539 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 103.468 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.7506 calculate D2E/DX2 analytically ! ! A34 A(14,18,17) 119.9077 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.1686 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.8024 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.8009 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.1702 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.7546 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) 1.3252 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 0.614 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) -178.3062 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 179.8855 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.4248 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.0855 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.6042 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.2275 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 0.5693 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.4623 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.7409 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -0.1211 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -177.545 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 179.6754 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 2.2515 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) -0.4688 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) 178.4596 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 177.0155 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) -4.056 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) -110.8148 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) 13.5361 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,18) 127.2942 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 71.7295 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -163.9196 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,18) -50.1615 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) -15.2307 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) 101.3804 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -136.8639 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) 165.8544 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) -77.5345 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 44.2212 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,18) -30.1783 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,19) -143.9835 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) -154.7441 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) 91.4507 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,18) 92.3947 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,19) -21.4104 calculate D2E/DX2 analytically ! ! D43 D(9,14,18,17) 60.9846 calculate D2E/DX2 analytically ! ! D44 D(15,14,18,17) -62.6253 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,17) -178.4861 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -20.8656 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,14) 88.1592 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710210 -1.556250 0.035730 2 1 0 1.541968 -2.631478 0.037003 3 6 0 2.998266 -1.055754 -0.162390 4 1 0 3.829104 -1.742934 -0.317611 5 6 0 3.225828 0.325027 -0.161678 6 1 0 4.231911 0.711410 -0.314644 7 6 0 2.160169 1.207382 0.028967 8 1 0 2.337142 2.282301 0.016650 9 6 0 0.865769 0.713406 0.231385 10 6 0 0.634618 -0.676644 0.240683 11 6 0 -0.731185 -1.197418 0.489294 12 1 0 -0.834641 -2.266770 0.228377 13 1 0 -0.972838 -1.147898 1.573605 14 6 0 -0.305157 1.642358 0.384279 15 1 0 -0.717771 1.640549 1.411237 16 1 0 -0.080450 2.686636 0.087279 17 16 0 -2.015455 -0.270169 -0.452262 18 8 0 -1.324505 1.259980 -0.546977 19 8 0 -3.156382 -0.241879 0.464534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088312 0.000000 3 C 1.396007 2.154871 0.000000 4 H 2.156250 2.479164 1.089312 0.000000 5 C 2.423896 3.408193 1.399407 2.159796 0.000000 6 H 3.409402 4.305154 2.160539 2.487180 1.088528 7 C 2.800030 3.888327 2.420911 3.407319 1.396612 8 H 3.889458 4.977744 3.407602 4.305833 2.156962 9 C 2.429547 3.418081 2.798666 3.887976 2.423884 10 C 1.404497 2.164751 2.427555 3.413709 2.807064 11 C 2.508962 2.725494 3.788610 4.663145 4.289470 12 H 2.649192 2.412034 4.038618 4.724725 4.832904 13 H 3.119384 3.299455 4.334955 5.195134 4.775930 14 C 3.796615 4.668848 4.300146 5.389338 3.808055 15 H 4.243423 5.024456 4.853378 5.925449 4.444843 16 H 4.605562 5.560315 4.852454 5.921962 4.070706 17 S 3.971488 4.297723 5.083165 6.028767 5.282967 18 O 4.180932 4.868382 4.919032 5.969069 4.661343 19 O 5.059166 5.288427 6.239801 7.187623 6.437867 6 7 8 9 10 6 H 0.000000 7 C 2.157816 0.000000 8 H 2.483466 1.089460 0.000000 9 C 3.410141 1.400163 2.161592 0.000000 10 C 3.895587 2.433451 3.421131 1.409169 0.000000 11 C 5.377942 3.788785 4.663311 2.503603 1.482711 12 H 5.902065 4.591120 5.549692 3.431159 2.165034 13 H 5.840541 4.212954 5.014613 2.940490 2.140719 14 C 4.684031 2.528494 2.743433 1.502463 2.506305 15 H 5.323656 3.221932 3.418949 2.181569 2.927206 16 H 4.760201 2.685510 2.452188 2.193110 3.441876 17 S 6.325505 4.455398 5.067552 3.120296 2.769166 18 O 5.588261 3.532341 3.843237 2.387863 2.865150 19 O 7.490177 5.527729 6.062251 4.140607 3.822409 11 12 13 14 15 11 C 0.000000 12 H 1.105574 0.000000 13 H 1.112016 1.755167 0.000000 14 C 2.873475 3.947903 3.105772 0.000000 15 H 2.983993 4.084110 2.804792 1.106750 0.000000 16 H 3.958655 5.012479 4.208227 1.108701 1.803702 17 S 1.842734 2.417438 2.441638 2.698644 2.967736 18 O 2.732159 3.644051 3.227757 1.432662 2.085081 19 O 2.606770 3.089731 2.611278 3.418519 3.222826 16 17 18 19 16 H 0.000000 17 S 3.574639 0.000000 18 O 1.996322 1.681588 0.000000 19 O 4.263787 1.463909 2.575754 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 1.708880 -1.497512 -0.018995 2 1 0 1.576686 -2.577135 -0.055879 3 6 0 2.980853 -0.948027 -0.189248 4 1 0 3.835290 -1.601506 -0.361015 5 6 0 3.162100 0.438700 -0.139443 6 1 0 4.155760 0.863291 -0.270799 7 6 0 2.066200 1.278119 0.072462 8 1 0 2.207209 2.358104 0.098370 9 6 0 0.787638 0.734788 0.247181 10 6 0 0.603043 -0.661661 0.207033 11 6 0 -0.746313 -1.235720 0.426410 12 1 0 -0.812091 -2.298291 0.128234 13 1 0 -0.997188 -1.231630 1.509749 14 6 0 -0.414757 1.618559 0.422083 15 1 0 -0.834370 1.567682 1.444938 16 1 0 -0.222994 2.679330 0.162831 17 16 0 -2.054148 -0.319705 -0.493454 18 8 0 -1.414102 1.234881 -0.530084 19 8 0 -3.201872 -0.360887 0.414326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186733 0.6905444 0.5684744 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667812224 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) = -0.788715345006E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-08 -V/T= 0.9977 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=1.25D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.15D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.80D-04 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.04D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.65D-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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206677 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.110840 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853986 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167082 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848978 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.123437 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.102343 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.907013 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810689 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.792091 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018029 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863600 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845718 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779398 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.562145 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.699619 Mulliken charges: 1 1 C -0.206677 2 H 0.153932 3 C -0.110840 4 H 0.146014 5 C -0.167082 6 H 0.151022 7 C -0.123437 8 H 0.149115 9 C -0.102343 10 C 0.092987 11 C -0.611402 12 H 0.189311 13 H 0.207909 14 C -0.018029 15 H 0.136400 16 H 0.154282 17 S 1.220602 18 O -0.562145 19 O -0.699619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052745 3 C 0.035174 5 C -0.016060 7 C 0.025678 9 C -0.102343 10 C 0.092987 11 C -0.214183 14 C 0.272653 17 S 1.220602 18 O -0.562145 19 O -0.699619 APT charges: 1 1 C -0.206677 2 H 0.153932 3 C -0.110840 4 H 0.146014 5 C -0.167082 6 H 0.151022 7 C -0.123437 8 H 0.149115 9 C -0.102343 10 C 0.092987 11 C -0.611402 12 H 0.189311 13 H 0.207909 14 C -0.018029 15 H 0.136400 16 H 0.154282 17 S 1.220602 18 O -0.562145 19 O -0.699619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052745 3 C 0.035174 5 C -0.016060 7 C 0.025678 9 C -0.102343 10 C 0.092987 11 C -0.214183 14 C 0.272653 17 S 1.220602 18 O -0.562145 19 O -0.699619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0869 Y= -0.8265 Z= -0.6329 Tot= 4.2174 N-N= 3.410667812224D+02 E-N=-6.103377999523D+02 KE=-3.436847896984D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.279 6.562 95.933 -10.583 -0.697 30.334 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 0.000049844 0.000018713 -0.000052253 2 1 0.000007380 0.000006518 -0.000008979 3 6 0.000011936 0.000021076 0.000066710 4 1 -0.000001332 0.000004063 0.000009307 5 6 0.000015158 0.000018431 0.000131546 6 1 -0.000014563 -0.000003654 0.000021564 7 6 -0.000019878 -0.000011349 0.000078266 8 1 -0.000005296 -0.000005432 0.000010957 9 6 0.000013381 -0.000008432 -0.000041924 10 6 0.000000271 -0.000016980 -0.000086549 11 6 -0.000020034 -0.000080822 -0.000143003 12 1 0.000004123 0.000041973 -0.000017968 13 1 0.000010892 -0.000020167 -0.000056812 14 6 -0.000014935 -0.000021572 -0.000098503 15 1 -0.000003041 0.000001269 -0.000011309 16 1 -0.000001387 -0.000003495 -0.000010413 17 16 -0.000260390 0.000007204 0.000170934 18 8 -0.000003596 -0.000075942 -0.000146832 19 8 0.000231467 0.000128599 0.000185261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260390 RMS 0.000074787 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320093 RMS 0.000098995 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00148 0.00613 0.00686 0.01165 0.01234 Eigenvalues --- 0.01778 0.01831 0.02262 0.02704 0.02778 Eigenvalues --- 0.03000 0.03314 0.03775 0.04073 0.04466 Eigenvalues --- 0.06144 0.06911 0.08208 0.08296 0.08905 Eigenvalues --- 0.09098 0.10927 0.11012 0.11081 0.11681 Eigenvalues --- 0.14226 0.14459 0.15182 0.15620 0.16170 Eigenvalues --- 0.16402 0.19273 0.21148 0.24627 0.25113 Eigenvalues --- 0.25252 0.25820 0.26359 0.26454 0.27375 Eigenvalues --- 0.27916 0.28118 0.33567 0.38457 0.40320 Eigenvalues --- 0.48211 0.49141 0.52681 0.53129 0.53581 Eigenvalues --- 0.68697 RFO step: Lambda=-1.62898337D-04 EMin= 1.47665928D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04220988 RMS(Int)= 0.00119594 Iteration 2 RMS(Cart)= 0.00142568 RMS(Int)= 0.00025343 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00025343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 -0.00001 0.00000 0.00007 0.00007 2.05668 R2 2.63807 0.00001 0.00000 -0.00063 -0.00060 2.63748 R3 2.65411 0.00003 0.00000 0.00138 0.00134 2.65545 R4 2.05850 0.00000 0.00000 -0.00008 -0.00008 2.05842 R5 2.64450 -0.00001 0.00000 0.00015 0.00023 2.64473 R6 2.05702 -0.00002 0.00000 -0.00015 -0.00015 2.05687 R7 2.63921 -0.00004 0.00000 -0.00077 -0.00072 2.63849 R8 2.05878 -0.00001 0.00000 0.00005 0.00005 2.05883 R9 2.64592 -0.00006 0.00000 0.00095 0.00091 2.64683 R10 2.66294 -0.00002 0.00000 -0.00089 -0.00091 2.66203 R11 2.83924 0.00001 0.00000 -0.00037 -0.00026 2.83898 R12 2.80192 0.00003 0.00000 0.00117 0.00114 2.80306 R13 2.08923 -0.00004 0.00000 0.00041 0.00041 2.08964 R14 2.10140 -0.00006 0.00000 0.00154 0.00154 2.10294 R15 3.48226 -0.00007 0.00000 -0.00177 -0.00194 3.48032 R16 2.09146 -0.00001 0.00000 0.00034 0.00034 2.09179 R17 2.09514 0.00000 0.00000 0.00005 0.00005 2.09520 R18 2.70734 0.00000 0.00000 0.00031 0.00044 2.70778 R19 3.17774 -0.00007 0.00000 -0.00448 -0.00453 3.17321 R20 2.76639 -0.00006 0.00000 0.00170 0.00170 2.76809 A1 2.09095 0.00000 0.00000 -0.00086 -0.00081 2.09014 A2 2.09462 0.00002 0.00000 -0.00070 -0.00065 2.09396 A3 2.09760 -0.00002 0.00000 0.00156 0.00145 2.09905 A4 2.09185 0.00000 0.00000 0.00028 0.00027 2.09212 A5 2.09869 0.00001 0.00000 -0.00038 -0.00036 2.09833 A6 2.09265 -0.00001 0.00000 0.00010 0.00009 2.09274 A7 2.09493 0.00001 0.00000 0.00029 0.00027 2.09520 A8 2.09366 0.00000 0.00000 -0.00080 -0.00077 2.09289 A9 2.09459 0.00000 0.00000 0.00051 0.00050 2.09508 A10 2.09193 0.00000 0.00000 -0.00037 -0.00033 2.09160 A11 2.09698 0.00001 0.00000 0.00110 0.00100 2.09798 A12 2.09427 -0.00001 0.00000 -0.00072 -0.00067 2.09360 A13 2.09510 0.00003 0.00000 0.00009 0.00014 2.09523 A14 2.11420 -0.00007 0.00000 -0.00568 -0.00529 2.10890 A15 2.07303 0.00003 0.00000 0.00574 0.00530 2.07834 A16 2.08426 -0.00003 0.00000 -0.00163 -0.00155 2.08271 A17 2.10591 0.00020 0.00000 -0.00698 -0.00655 2.09936 A18 2.09286 -0.00018 0.00000 0.00841 0.00784 2.10070 A19 1.96747 0.00006 0.00000 -0.00413 -0.00387 1.96360 A20 1.92627 -0.00018 0.00000 -0.00704 -0.00678 1.91948 A21 1.96013 0.00022 0.00000 0.01798 0.01703 1.97716 A22 1.82643 0.00003 0.00000 0.00120 0.00107 1.82750 A23 1.87644 -0.00001 0.00000 -0.00382 -0.00339 1.87305 A24 1.90114 -0.00014 0.00000 -0.00548 -0.00531 1.89583 A25 1.96488 -0.00007 0.00000 0.00017 0.00013 1.96501 A26 1.97920 -0.00004 0.00000 -0.00102 -0.00080 1.97840 A27 1.90005 0.00028 0.00000 0.00011 -0.00028 1.89977 A28 1.90251 0.00002 0.00000 -0.00020 -0.00023 1.90229 A29 1.91501 -0.00017 0.00000 0.00038 0.00047 1.91548 A30 1.79412 -0.00001 0.00000 0.00064 0.00080 1.79492 A31 1.77245 0.00009 0.00000 0.00378 0.00225 1.77470 A32 1.80586 -0.00020 0.00000 -0.00462 -0.00437 1.80149 A33 1.91551 -0.00007 0.00000 -0.00253 -0.00224 1.91327 A34 2.09278 -0.00024 0.00000 -0.00641 -0.00737 2.08542 D1 0.00294 0.00003 0.00000 -0.00006 -0.00007 0.00287 D2 -3.13814 0.00005 0.00000 0.00090 0.00088 -3.13727 D3 3.13812 -0.00006 0.00000 -0.00235 -0.00237 3.13575 D4 -0.00297 -0.00004 0.00000 -0.00139 -0.00142 -0.00439 D5 -3.13731 0.00000 0.00000 0.00387 0.00391 -3.13340 D6 0.02313 0.00010 0.00000 0.01579 0.01572 0.03885 D7 0.01072 0.00009 0.00000 0.00617 0.00622 0.01694 D8 -3.11203 0.00019 0.00000 0.01809 0.01802 -3.09401 D9 3.13960 -0.00001 0.00000 -0.00285 -0.00284 3.13676 D10 -0.00741 -0.00004 0.00000 -0.00344 -0.00345 -0.01086 D11 -0.00149 0.00001 0.00000 -0.00189 -0.00189 -0.00338 D12 3.13469 -0.00002 0.00000 -0.00247 -0.00250 3.13219 D13 -3.12811 0.00002 0.00000 0.00215 0.00219 -3.12592 D14 0.00994 0.00007 0.00000 0.00342 0.00345 0.01338 D15 0.00807 -0.00001 0.00000 0.00157 0.00158 0.00965 D16 -3.13707 0.00004 0.00000 0.00284 0.00284 -3.13423 D17 -0.00211 -0.00002 0.00000 0.00141 0.00141 -0.00071 D18 -3.09874 -0.00006 0.00000 -0.00282 -0.00274 -3.10149 D19 3.13593 0.00003 0.00000 0.00268 0.00267 3.13860 D20 0.03930 -0.00001 0.00000 -0.00154 -0.00148 0.03782 D21 -0.00818 -0.00006 0.00000 -0.00617 -0.00620 -0.01438 D22 3.11471 -0.00016 0.00000 -0.01817 -0.01817 3.09653 D23 3.08950 -0.00002 0.00000 -0.00233 -0.00240 3.08711 D24 -0.07079 -0.00012 0.00000 -0.01433 -0.01437 -0.08516 D25 -1.93408 0.00009 0.00000 0.03244 0.03235 -1.90173 D26 0.23625 0.00003 0.00000 0.03149 0.03151 0.26776 D27 2.22170 0.00016 0.00000 0.03177 0.03187 2.25357 D28 1.25192 0.00005 0.00000 0.02841 0.02837 1.28028 D29 -2.86094 -0.00001 0.00000 0.02746 0.02753 -2.83341 D30 -0.87548 0.00012 0.00000 0.02773 0.02789 -0.84760 D31 -0.26583 -0.00004 0.00000 -0.05309 -0.05325 -0.31908 D32 1.76942 -0.00009 0.00000 -0.05879 -0.05871 1.71071 D33 -2.38873 -0.00024 0.00000 -0.05842 -0.05865 -2.44737 D34 2.89471 0.00006 0.00000 -0.04100 -0.04122 2.85348 D35 -1.35323 0.00001 0.00000 -0.04669 -0.04668 -1.39991 D36 0.77180 -0.00014 0.00000 -0.04633 -0.04662 0.72519 D37 -0.52671 0.00021 0.00000 0.08746 0.08748 -0.43923 D38 -2.51299 0.00031 0.00000 0.09038 0.09054 -2.42245 D39 -2.70079 -0.00001 0.00000 0.08347 0.08344 -2.61736 D40 1.59612 0.00009 0.00000 0.08638 0.08650 1.68262 D41 1.61259 0.00003 0.00000 0.08667 0.08646 1.69905 D42 -0.37368 0.00013 0.00000 0.08958 0.08952 -0.28416 D43 1.06438 -0.00002 0.00000 0.03623 0.03590 1.10028 D44 -1.09302 0.00000 0.00000 0.03570 0.03562 -1.05739 D45 -3.11517 0.00005 0.00000 0.03545 0.03527 -3.07990 D46 -0.36417 -0.00012 0.00000 -0.08430 -0.08414 -0.44832 D47 1.53867 -0.00032 0.00000 -0.08861 -0.08876 1.44990 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.255054 0.001800 NO RMS Displacement 0.042133 0.001200 NO Predicted change in Energy=-8.858994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710190 -1.555455 0.026611 2 1 0 1.543284 -2.630911 0.020450 3 6 0 3.001016 -1.053794 -0.146769 4 1 0 3.834923 -1.739775 -0.290086 5 6 0 3.227598 0.327227 -0.135348 6 1 0 4.236109 0.715131 -0.266330 7 6 0 2.157242 1.207037 0.037075 8 1 0 2.332935 2.282245 0.031111 9 6 0 0.859304 0.711461 0.214742 10 6 0 0.629372 -0.678327 0.219165 11 6 0 -0.732808 -1.212121 0.463604 12 1 0 -0.834206 -2.269806 0.157340 13 1 0 -0.951160 -1.211768 1.554802 14 6 0 -0.309626 1.645390 0.350232 15 1 0 -0.719904 1.666658 1.378100 16 1 0 -0.082866 2.682575 0.030690 17 16 0 -2.052865 -0.262166 -0.400641 18 8 0 -1.331532 1.244623 -0.570790 19 8 0 -3.120403 -0.186370 0.599503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088348 0.000000 3 C 1.395692 2.154122 0.000000 4 H 2.156099 2.478339 1.089271 0.000000 5 C 2.423479 3.407604 1.399531 2.159927 0.000000 6 H 3.409053 4.304596 2.160751 2.487585 1.088449 7 C 2.798451 3.886781 2.420147 3.406663 1.396230 8 H 3.887901 4.976220 3.406924 4.305320 2.156439 9 C 2.428643 3.417167 2.798883 3.888151 2.424668 10 C 1.405204 2.165020 2.428905 3.414904 2.808486 11 C 2.505410 2.718446 3.786696 4.659468 4.291055 12 H 2.646004 2.408650 4.034860 4.720370 4.829958 13 H 3.088085 3.254298 4.305809 5.156452 4.763101 14 C 3.798657 4.672128 4.300343 5.389493 3.805955 15 H 4.256041 5.043246 4.855031 5.927316 4.434791 16 H 4.601735 5.556762 4.847914 5.916853 4.066252 17 S 4.001965 4.326727 5.121801 6.071376 5.319874 18 O 4.177247 4.861471 4.922752 5.973080 4.670855 19 O 5.053437 5.297269 6.227448 7.181991 6.410998 6 7 8 9 10 6 H 0.000000 7 C 2.157710 0.000000 8 H 2.483222 1.089484 0.000000 9 C 3.410902 1.400644 2.161636 0.000000 10 C 3.896920 2.433545 3.420888 1.408687 0.000000 11 C 5.379334 3.792973 4.668664 2.509367 1.483314 12 H 5.898935 4.588209 5.546880 3.429173 2.163028 13 H 5.825566 4.220933 5.031405 2.961816 2.136953 14 C 4.680730 2.525006 2.736887 1.502324 2.509692 15 H 5.307694 3.207423 3.393103 2.181673 2.943234 16 H 4.755270 2.682412 2.448745 2.192453 3.440707 17 S 6.365873 4.480530 5.088779 3.131673 2.784195 18 O 5.601043 3.541533 3.855809 2.387694 2.857780 19 O 7.461946 5.487389 6.012987 4.097829 3.800985 11 12 13 14 15 11 C 0.000000 12 H 1.105792 0.000000 13 H 1.112830 1.756708 0.000000 14 C 2.890900 3.954889 3.166371 0.000000 15 H 3.020569 4.122993 2.893102 1.106929 0.000000 16 H 3.972216 5.010652 4.271155 1.108730 1.803724 17 S 1.841707 2.413937 2.437059 2.690996 2.942969 18 O 2.732038 3.623357 3.270578 1.432895 2.085756 19 O 2.602161 3.124566 2.582567 3.364215 3.130866 16 17 18 19 16 H 0.000000 17 S 3.569096 0.000000 18 O 1.997162 1.679191 0.000000 19 O 4.216756 1.464810 2.572428 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 1.721456 -1.491384 -0.038296 2 1 0 1.596127 -2.571169 -0.091769 3 6 0 2.994637 -0.934537 -0.168249 4 1 0 3.856464 -1.581946 -0.325183 5 6 0 3.167764 0.452357 -0.095864 6 1 0 4.162573 0.883196 -0.193088 7 6 0 2.061781 1.283143 0.094020 8 1 0 2.196092 2.363519 0.135523 9 6 0 0.781193 0.731924 0.228383 10 6 0 0.604804 -0.664515 0.171405 11 6 0 -0.739562 -1.259115 0.369774 12 1 0 -0.795359 -2.306104 0.018378 13 1 0 -0.975062 -1.312750 1.456077 14 6 0 -0.424772 1.614569 0.381885 15 1 0 -0.851830 1.577229 1.402433 16 1 0 -0.232998 2.672058 0.109446 17 16 0 -2.081267 -0.324259 -0.477432 18 8 0 -1.415769 1.214486 -0.572603 19 8 0 -3.166673 -0.330802 0.506195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258208 0.6888864 0.5676157 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1145304854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\alt_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000174 -0.000784 -0.001228 Ang= 0.17 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) = -0.789635871292E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9977 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 0.000002324 0.000004888 0.000011744 2 1 -0.000001393 0.000004393 -0.000000904 3 6 -0.000001715 0.000038948 -0.000000109 4 1 -0.000001331 0.000002769 0.000000266 5 6 -0.000014022 -0.000034140 -0.000001590 6 1 -0.000002141 -0.000002318 0.000001877 7 6 -0.000003407 -0.000005941 0.000009121 8 1 -0.000000836 -0.000004084 0.000001357 9 6 0.000024247 0.000060178 0.000006440 10 6 0.000027565 -0.000008783 0.000078787 11 6 -0.000023180 -0.000176770 -0.000050498 12 1 0.000027521 0.000011120 -0.000031759 13 1 0.000008887 -0.000015546 -0.000010400 14 6 0.000058536 0.000027066 -0.000069857 15 1 -0.000005207 0.000012182 0.000009537 16 1 -0.000001671 -0.000022526 -0.000013962 17 16 -0.000043065 -0.000114807 0.000083911 18 8 -0.000034350 0.000165101 -0.000016920 19 8 -0.000016762 0.000058270 -0.000007042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176770 RMS 0.000045060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143571 RMS 0.000029036 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.21D-05 DEPred=-8.86D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8836D-01 Trust test= 1.04D+00 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00136 0.00604 0.00699 0.01168 0.01234 Eigenvalues --- 0.01784 0.01842 0.02262 0.02703 0.02778 Eigenvalues --- 0.03002 0.03316 0.03772 0.04059 0.04466 Eigenvalues --- 0.06124 0.06913 0.08202 0.08295 0.08904 Eigenvalues --- 0.09098 0.10927 0.11013 0.11081 0.11724 Eigenvalues --- 0.14203 0.14450 0.15182 0.15620 0.16169 Eigenvalues --- 0.16407 0.19265 0.21152 0.24652 0.25112 Eigenvalues --- 0.25251 0.25816 0.26359 0.26454 0.27380 Eigenvalues --- 0.27919 0.28119 0.33567 0.38446 0.40318 Eigenvalues --- 0.48209 0.49158 0.52680 0.53128 0.53581 Eigenvalues --- 0.68696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.58553914D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17364 -0.17364 Iteration 1 RMS(Cart)= 0.00891662 RMS(Int)= 0.00007206 Iteration 2 RMS(Cart)= 0.00006006 RMS(Int)= 0.00005405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05668 0.00000 0.00001 0.00002 0.00003 2.05671 R2 2.63748 -0.00001 -0.00010 -0.00008 -0.00018 2.63730 R3 2.65545 -0.00002 0.00023 0.00013 0.00035 2.65580 R4 2.05842 0.00000 -0.00001 0.00000 -0.00001 2.05841 R5 2.64473 -0.00004 0.00004 -0.00008 -0.00002 2.64471 R6 2.05687 0.00000 -0.00003 0.00001 -0.00002 2.05685 R7 2.63849 -0.00001 -0.00013 -0.00007 -0.00019 2.63831 R8 2.05883 0.00000 0.00001 0.00001 0.00002 2.05885 R9 2.64683 -0.00002 0.00016 0.00012 0.00027 2.64710 R10 2.66203 0.00009 -0.00016 -0.00005 -0.00022 2.66182 R11 2.83898 0.00002 -0.00005 -0.00006 -0.00008 2.83890 R12 2.80306 0.00005 0.00020 0.00021 0.00040 2.80346 R13 2.08964 0.00000 0.00007 0.00009 0.00016 2.08980 R14 2.10294 -0.00001 0.00027 -0.00011 0.00016 2.10310 R15 3.48032 0.00006 -0.00034 -0.00001 -0.00038 3.47994 R16 2.09179 0.00001 0.00006 0.00011 0.00017 2.09197 R17 2.09520 -0.00002 0.00001 0.00003 0.00004 2.09524 R18 2.70778 0.00002 0.00008 -0.00025 -0.00014 2.70764 R19 3.17321 0.00014 -0.00079 0.00073 -0.00006 3.17315 R20 2.76809 0.00001 0.00030 -0.00005 0.00025 2.76834 A1 2.09014 0.00000 -0.00014 -0.00008 -0.00021 2.08993 A2 2.09396 0.00000 -0.00011 -0.00012 -0.00022 2.09374 A3 2.09905 0.00000 0.00025 0.00021 0.00043 2.09948 A4 2.09212 0.00000 0.00005 0.00004 0.00009 2.09221 A5 2.09833 0.00001 -0.00006 -0.00008 -0.00014 2.09819 A6 2.09274 -0.00001 0.00002 0.00004 0.00005 2.09278 A7 2.09520 -0.00001 0.00005 0.00003 0.00007 2.09527 A8 2.09289 0.00001 -0.00013 -0.00006 -0.00019 2.09270 A9 2.09508 0.00000 0.00009 0.00004 0.00012 2.09520 A10 2.09160 0.00000 -0.00006 -0.00010 -0.00014 2.09146 A11 2.09798 0.00000 0.00017 0.00019 0.00035 2.09833 A12 2.09360 0.00000 -0.00012 -0.00010 -0.00021 2.09340 A13 2.09523 -0.00001 0.00002 -0.00012 -0.00009 2.09515 A14 2.10890 -0.00002 -0.00092 -0.00076 -0.00159 2.10731 A15 2.07834 0.00003 0.00092 0.00089 0.00171 2.08005 A16 2.08271 -0.00002 -0.00027 -0.00012 -0.00037 2.08235 A17 2.09936 -0.00002 -0.00114 -0.00111 -0.00215 2.09721 A18 2.10070 0.00003 0.00136 0.00126 0.00250 2.10320 A19 1.96360 0.00002 -0.00067 -0.00077 -0.00138 1.96222 A20 1.91948 -0.00002 -0.00118 0.00006 -0.00106 1.91842 A21 1.97716 -0.00004 0.00296 0.00043 0.00318 1.98034 A22 1.82750 0.00001 0.00019 0.00046 0.00061 1.82811 A23 1.87305 0.00004 -0.00059 -0.00050 -0.00100 1.87205 A24 1.89583 -0.00001 -0.00092 0.00035 -0.00054 1.89529 A25 1.96501 -0.00001 0.00002 -0.00022 -0.00021 1.96480 A26 1.97840 0.00001 -0.00014 -0.00030 -0.00039 1.97801 A27 1.89977 0.00002 -0.00005 0.00110 0.00097 1.90074 A28 1.90229 0.00000 -0.00004 0.00002 -0.00003 1.90226 A29 1.91548 -0.00001 0.00008 -0.00023 -0.00013 1.91535 A30 1.79492 0.00000 0.00014 -0.00037 -0.00019 1.79473 A31 1.77470 0.00006 0.00039 0.00127 0.00133 1.77603 A32 1.80149 0.00005 -0.00076 0.00097 0.00026 1.80175 A33 1.91327 -0.00003 -0.00039 -0.00078 -0.00110 1.91217 A34 2.08542 -0.00003 -0.00128 0.00038 -0.00110 2.08432 D1 0.00287 0.00000 -0.00001 -0.00001 -0.00002 0.00286 D2 -3.13727 0.00000 0.00015 -0.00012 0.00003 -3.13724 D3 3.13575 0.00000 -0.00041 0.00037 -0.00004 3.13570 D4 -0.00439 0.00000 -0.00025 0.00026 0.00001 -0.00439 D5 -3.13340 0.00001 0.00068 -0.00056 0.00013 -3.13327 D6 0.03885 -0.00001 0.00273 -0.00203 0.00068 0.03953 D7 0.01694 0.00001 0.00108 -0.00094 0.00015 0.01709 D8 -3.09401 0.00000 0.00313 -0.00241 0.00071 -3.09330 D9 3.13676 0.00000 -0.00049 0.00035 -0.00014 3.13662 D10 -0.01086 0.00000 -0.00060 0.00053 -0.00007 -0.01093 D11 -0.00338 0.00000 -0.00033 0.00024 -0.00009 -0.00347 D12 3.13219 0.00000 -0.00043 0.00041 -0.00002 3.13216 D13 -3.12592 0.00001 0.00038 -0.00048 -0.00009 -3.12601 D14 0.01338 0.00000 0.00060 -0.00063 -0.00002 0.01336 D15 0.00965 0.00000 0.00027 -0.00030 -0.00002 0.00963 D16 -3.13423 0.00000 0.00049 -0.00045 0.00005 -3.13419 D17 -0.00071 0.00000 0.00024 -0.00006 0.00019 -0.00052 D18 -3.10149 0.00001 -0.00048 -0.00039 -0.00085 -3.10234 D19 3.13860 0.00000 0.00046 -0.00021 0.00025 3.13885 D20 0.03782 0.00001 -0.00026 -0.00054 -0.00078 0.03703 D21 -0.01438 -0.00001 -0.00108 0.00084 -0.00025 -0.01463 D22 3.09653 0.00000 -0.00316 0.00227 -0.00089 3.09565 D23 3.08711 -0.00002 -0.00042 0.00112 0.00070 3.08780 D24 -0.08516 -0.00001 -0.00249 0.00256 0.00006 -0.08510 D25 -1.90173 0.00000 0.00562 0.00182 0.00742 -1.89431 D26 0.26776 0.00000 0.00547 0.00143 0.00690 0.27466 D27 2.25357 0.00001 0.00553 0.00149 0.00704 2.26061 D28 1.28028 0.00001 0.00493 0.00152 0.00644 1.28672 D29 -2.83341 0.00001 0.00478 0.00112 0.00591 -2.82750 D30 -0.84760 0.00002 0.00484 0.00118 0.00606 -0.84154 D31 -0.31908 -0.00001 -0.00925 -0.00462 -0.01390 -0.33297 D32 1.71071 -0.00001 -0.01019 -0.00448 -0.01466 1.69606 D33 -2.44737 -0.00006 -0.01018 -0.00369 -0.01392 -2.46129 D34 2.85348 -0.00002 -0.00716 -0.00608 -0.01328 2.84020 D35 -1.39991 -0.00002 -0.00811 -0.00594 -0.01404 -1.41395 D36 0.72519 -0.00007 -0.00809 -0.00515 -0.01331 0.71188 D37 -0.43923 0.00007 0.01519 0.00328 0.01848 -0.42076 D38 -2.42245 0.00006 0.01572 0.00336 0.01912 -2.40333 D39 -2.61736 0.00004 0.01449 0.00434 0.01883 -2.59853 D40 1.68262 0.00003 0.01502 0.00442 0.01947 1.70209 D41 1.69905 0.00002 0.01501 0.00390 0.01887 1.71792 D42 -0.28416 0.00001 0.01554 0.00398 0.01951 -0.26465 D43 1.10028 -0.00004 0.00623 -0.00316 0.00300 1.10328 D44 -1.05739 -0.00003 0.00619 -0.00346 0.00270 -1.05469 D45 -3.07990 -0.00003 0.00612 -0.00319 0.00289 -3.07700 D46 -0.44832 -0.00002 -0.01461 0.00060 -0.01398 -0.46230 D47 1.44990 0.00006 -0.01541 0.00198 -0.01347 1.43644 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.049060 0.001800 NO RMS Displacement 0.008915 0.001200 NO Predicted change in Energy=-3.375738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710228 -1.555176 0.027126 2 1 0 1.543737 -2.630712 0.020905 3 6 0 3.001398 -1.053418 -0.142613 4 1 0 3.835895 -1.739248 -0.283132 5 6 0 3.227538 0.327661 -0.131057 6 1 0 4.236302 0.715874 -0.259053 7 6 0 2.156315 1.206960 0.037755 8 1 0 2.331675 2.282235 0.031984 9 6 0 0.857773 0.711232 0.211672 10 6 0 0.628184 -0.678496 0.216166 11 6 0 -0.733311 -1.216045 0.457459 12 1 0 -0.833484 -2.270042 0.138052 13 1 0 -0.947603 -1.229444 1.549466 14 6 0 -0.310048 1.646925 0.344069 15 1 0 -0.718295 1.674161 1.372702 16 1 0 -0.082390 2.682125 0.018702 17 16 0 -2.059876 -0.259998 -0.389503 18 8 0 -1.334543 1.243301 -0.572702 19 8 0 -3.112894 -0.176040 0.625464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088363 0.000000 3 C 1.395597 2.153919 0.000000 4 H 2.156062 2.478132 1.089263 0.000000 5 C 2.423288 3.407381 1.399518 2.159939 0.000000 6 H 3.408903 4.304408 2.160774 2.487676 1.088439 7 C 2.797946 3.886291 2.419918 3.406479 1.396131 8 H 3.887408 4.975742 3.406698 4.305148 2.156272 9 C 2.428445 3.416947 2.799042 3.888303 2.424949 10 C 1.405391 2.165066 2.429286 3.415246 2.808835 11 C 2.504213 2.716028 3.786104 4.658311 4.291585 12 H 2.644581 2.407277 4.033021 4.718288 4.828289 13 H 3.080208 3.241423 4.299851 5.147831 4.762408 14 C 3.799398 4.673236 4.300510 5.389657 3.805354 15 H 4.258746 5.047383 4.855098 5.927377 4.432150 16 H 4.600899 5.556125 4.846653 5.915454 4.064671 17 S 4.008086 4.332983 5.129031 6.079442 5.326244 18 O 4.178744 4.862596 4.925472 5.976026 4.673974 19 O 5.051983 5.298596 6.224492 7.180170 6.405242 6 7 8 9 10 6 H 0.000000 7 C 2.157686 0.000000 8 H 2.483101 1.089496 0.000000 9 C 3.411168 1.400787 2.161648 0.000000 10 C 3.897258 2.433507 3.420779 1.408572 0.000000 11 C 5.379848 3.794344 4.670453 2.511246 1.483527 12 H 5.897128 4.586774 5.545512 3.428376 2.162312 13 H 5.824764 4.225593 5.038680 2.969056 2.136431 14 C 4.679735 2.523955 2.734907 1.502284 2.510821 15 H 5.303676 3.203708 3.386680 2.181562 2.947130 16 H 4.753356 2.681096 2.446998 2.192158 3.440592 17 S 6.372692 4.484504 5.091789 3.133269 2.787049 18 O 5.604540 3.544019 3.858262 2.388428 2.857957 19 O 7.455775 5.479294 6.003222 4.089581 3.796796 11 12 13 14 15 11 C 0.000000 12 H 1.105877 0.000000 13 H 1.112915 1.757258 0.000000 14 C 2.896310 3.957153 3.183230 0.000000 15 H 3.031697 4.134533 2.918004 1.107020 0.000000 16 H 3.976422 5.010223 4.288612 1.108751 1.803796 17 S 1.841506 2.413012 2.436509 2.690052 2.940437 18 O 2.733331 3.619366 3.281430 1.432819 2.085665 19 O 2.602355 3.133389 2.579133 3.355344 3.117004 16 17 18 19 16 H 0.000000 17 S 3.568356 0.000000 18 O 1.996962 1.679160 0.000000 19 O 4.209658 1.464942 2.571511 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 1.724218 -1.490126 -0.040407 2 1 0 1.600493 -2.570010 -0.095879 3 6 0 2.997341 -0.931839 -0.163554 4 1 0 3.860634 -1.578077 -0.317169 5 6 0 3.168491 0.455146 -0.088521 6 1 0 4.163225 0.887330 -0.180284 7 6 0 2.060551 1.284127 0.097067 8 1 0 2.193358 2.364616 0.140720 9 6 0 0.779751 0.731393 0.224504 10 6 0 0.605215 -0.665059 0.165067 11 6 0 -0.738014 -1.264915 0.356798 12 1 0 -0.790817 -2.307095 -0.009311 13 1 0 -0.970810 -1.334125 1.442890 14 6 0 -0.426284 1.614517 0.374266 15 1 0 -0.853343 1.581121 1.395050 16 1 0 -0.234014 2.670937 0.097970 17 16 0 -2.086198 -0.324984 -0.473909 18 8 0 -1.417722 1.211821 -0.578549 19 8 0 -3.159426 -0.326124 0.523204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256640 0.6886363 0.5673863 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1054669980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\alt_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000185 -0.000288 Ang= -0.04 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) = -0.789676048030E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9977 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 0.000000755 0.000000570 0.000001580 2 1 -0.000000383 0.000001157 0.000000574 3 6 -0.000001202 0.000010869 -0.000001663 4 1 -0.000000289 0.000000831 -0.000000007 5 6 -0.000005990 -0.000009207 -0.000002121 6 1 -0.000000401 -0.000000555 0.000000025 7 6 0.000001637 -0.000001286 -0.000001085 8 1 0.000000124 -0.000001074 0.000000231 9 6 0.000003264 0.000022027 0.000003658 10 6 0.000014753 -0.000007850 0.000031459 11 6 -0.000010673 -0.000052235 -0.000024015 12 1 0.000006246 0.000001759 -0.000006154 13 1 0.000000495 -0.000000896 -0.000003697 14 6 0.000009905 0.000006487 -0.000021887 15 1 -0.000002138 0.000004419 0.000001253 16 1 -0.000000175 -0.000006216 -0.000003427 17 16 -0.000007789 -0.000017031 0.000035087 18 8 -0.000000431 0.000041653 -0.000001591 19 8 -0.000007708 0.000006577 -0.000008219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052235 RMS 0.000013070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037010 RMS 0.000008161 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.02D-06 DEPred=-3.38D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 8.4853D-01 1.9063D-01 Trust test= 1.19D+00 RLast= 6.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00116 0.00591 0.00698 0.01168 0.01234 Eigenvalues --- 0.01777 0.01829 0.02262 0.02703 0.02778 Eigenvalues --- 0.03003 0.03316 0.03765 0.04067 0.04466 Eigenvalues --- 0.06103 0.06910 0.08204 0.08295 0.08904 Eigenvalues --- 0.09097 0.10927 0.11012 0.11081 0.11656 Eigenvalues --- 0.14193 0.14425 0.15182 0.15620 0.16166 Eigenvalues --- 0.16406 0.19261 0.21135 0.24585 0.25112 Eigenvalues --- 0.25251 0.25816 0.26359 0.26454 0.27378 Eigenvalues --- 0.27918 0.28119 0.33567 0.38440 0.40319 Eigenvalues --- 0.48208 0.49091 0.52679 0.53124 0.53581 Eigenvalues --- 0.68696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.55125817D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34093 -0.36006 0.01913 Iteration 1 RMS(Cart)= 0.00229016 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 0.00000 0.00001 0.00000 0.00001 2.05672 R2 2.63730 0.00000 -0.00005 0.00000 -0.00005 2.63724 R3 2.65580 0.00000 0.00009 0.00000 0.00009 2.65590 R4 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R5 2.64471 -0.00001 -0.00001 0.00000 -0.00002 2.64469 R6 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R7 2.63831 0.00000 -0.00005 -0.00001 -0.00006 2.63825 R8 2.05885 0.00000 0.00001 0.00000 0.00001 2.05886 R9 2.64710 0.00000 0.00007 0.00001 0.00008 2.64719 R10 2.66182 0.00003 -0.00006 0.00002 -0.00004 2.66178 R11 2.83890 0.00000 -0.00002 0.00000 -0.00002 2.83888 R12 2.80346 0.00002 0.00012 0.00001 0.00013 2.80359 R13 2.08980 0.00000 0.00005 -0.00001 0.00004 2.08984 R14 2.10310 0.00000 0.00003 0.00001 0.00003 2.10314 R15 3.47994 0.00001 -0.00009 0.00000 -0.00009 3.47985 R16 2.09197 0.00000 0.00005 -0.00001 0.00004 2.09201 R17 2.09524 0.00000 0.00001 0.00000 0.00002 2.09525 R18 2.70764 0.00000 -0.00006 -0.00003 -0.00008 2.70755 R19 3.17315 0.00004 0.00007 -0.00007 -0.00001 3.17315 R20 2.76834 0.00000 0.00005 -0.00002 0.00004 2.76838 A1 2.08993 0.00000 -0.00006 0.00000 -0.00005 2.08987 A2 2.09374 0.00000 -0.00006 0.00000 -0.00006 2.09368 A3 2.09948 0.00000 0.00012 0.00000 0.00012 2.09960 A4 2.09221 0.00000 0.00003 0.00000 0.00003 2.09224 A5 2.09819 0.00000 -0.00004 0.00000 -0.00004 2.09815 A6 2.09278 0.00000 0.00002 0.00000 0.00001 2.09280 A7 2.09527 0.00000 0.00002 0.00000 0.00002 2.09528 A8 2.09270 0.00000 -0.00005 0.00000 -0.00005 2.09265 A9 2.09520 0.00000 0.00003 0.00000 0.00003 2.09523 A10 2.09146 0.00000 -0.00004 0.00000 -0.00005 2.09141 A11 2.09833 0.00000 0.00010 0.00000 0.00010 2.09843 A12 2.09340 0.00000 -0.00006 0.00000 -0.00006 2.09334 A13 2.09515 -0.00001 -0.00003 -0.00001 -0.00004 2.09510 A14 2.10731 0.00000 -0.00044 -0.00002 -0.00047 2.10684 A15 2.08005 0.00001 0.00048 0.00003 0.00052 2.08057 A16 2.08235 0.00000 -0.00010 0.00000 -0.00009 2.08226 A17 2.09721 0.00000 -0.00061 0.00000 -0.00061 2.09661 A18 2.10320 0.00001 0.00070 0.00000 0.00070 2.10390 A19 1.96222 0.00000 -0.00040 0.00003 -0.00037 1.96185 A20 1.91842 0.00000 -0.00023 -0.00002 -0.00026 1.91816 A21 1.98034 -0.00001 0.00076 0.00005 0.00082 1.98116 A22 1.82811 0.00000 0.00019 0.00000 0.00019 1.82830 A23 1.87205 0.00001 -0.00027 0.00003 -0.00025 1.87180 A24 1.89529 0.00000 -0.00008 -0.00010 -0.00018 1.89511 A25 1.96480 0.00000 -0.00007 0.00003 -0.00004 1.96476 A26 1.97801 0.00000 -0.00012 -0.00001 -0.00014 1.97787 A27 1.90074 0.00000 0.00034 -0.00002 0.00032 1.90106 A28 1.90226 0.00000 -0.00001 -0.00002 -0.00002 1.90224 A29 1.91535 0.00000 -0.00005 0.00000 -0.00005 1.91530 A30 1.79473 0.00000 -0.00008 0.00001 -0.00007 1.79466 A31 1.77603 0.00002 0.00041 0.00000 0.00043 1.77646 A32 1.80175 0.00002 0.00017 -0.00004 0.00013 1.80188 A33 1.91217 0.00000 -0.00033 0.00021 -0.00013 1.91204 A34 2.08432 0.00000 -0.00023 0.00003 -0.00019 2.08413 D1 0.00286 0.00000 -0.00001 0.00001 0.00001 0.00286 D2 -3.13724 0.00000 -0.00001 0.00000 0.00000 -3.13724 D3 3.13570 0.00000 0.00003 0.00000 0.00003 3.13574 D4 -0.00439 0.00000 0.00003 0.00000 0.00003 -0.00436 D5 -3.13327 0.00000 -0.00003 -0.00003 -0.00006 -3.13332 D6 0.03953 -0.00001 -0.00007 -0.00017 -0.00023 0.03930 D7 0.01709 0.00000 -0.00007 -0.00002 -0.00009 0.01700 D8 -3.09330 -0.00001 -0.00010 -0.00016 -0.00026 -3.09356 D9 3.13662 0.00000 0.00001 0.00002 0.00003 3.13665 D10 -0.01093 0.00000 0.00004 0.00002 0.00006 -0.01088 D11 -0.00347 0.00000 0.00001 0.00002 0.00002 -0.00345 D12 3.13216 0.00000 0.00004 0.00001 0.00005 3.13221 D13 -3.12601 0.00000 -0.00007 0.00000 -0.00008 -3.12609 D14 0.01336 0.00000 -0.00007 0.00000 -0.00008 0.01329 D15 0.00963 0.00000 -0.00004 -0.00001 -0.00005 0.00957 D16 -3.13419 0.00000 -0.00004 -0.00001 -0.00005 -3.13424 D17 -0.00052 0.00000 0.00004 -0.00002 0.00002 -0.00051 D18 -3.10234 0.00001 -0.00024 0.00006 -0.00018 -3.10252 D19 3.13885 0.00000 0.00004 -0.00002 0.00002 3.13886 D20 0.03703 0.00000 -0.00024 0.00006 -0.00018 0.03686 D21 -0.01463 0.00000 0.00003 0.00003 0.00007 -0.01456 D22 3.09565 0.00001 0.00005 0.00017 0.00022 3.09587 D23 3.08780 -0.00001 0.00028 -0.00005 0.00024 3.08804 D24 -0.08510 0.00000 0.00029 0.00009 0.00039 -0.08471 D25 -1.89431 0.00000 0.00191 -0.00005 0.00186 -1.89245 D26 0.27466 0.00000 0.00175 -0.00005 0.00169 0.27635 D27 2.26061 0.00000 0.00179 -0.00006 0.00173 2.26235 D28 1.28672 0.00000 0.00165 0.00003 0.00168 1.28840 D29 -2.82750 0.00001 0.00149 0.00003 0.00151 -2.82598 D30 -0.84154 0.00001 0.00153 0.00002 0.00155 -0.83999 D31 -0.33297 0.00000 -0.00372 0.00005 -0.00367 -0.33664 D32 1.69606 0.00000 -0.00387 0.00005 -0.00383 1.69223 D33 -2.46129 -0.00001 -0.00362 -0.00006 -0.00368 -2.46497 D34 2.84020 -0.00001 -0.00374 -0.00009 -0.00383 2.83637 D35 -1.41395 -0.00001 -0.00389 -0.00010 -0.00399 -1.41794 D36 0.71188 -0.00002 -0.00365 -0.00020 -0.00384 0.70804 D37 -0.42076 0.00002 0.00463 0.00019 0.00482 -0.41594 D38 -2.40333 0.00001 0.00479 -0.00002 0.00476 -2.39856 D39 -2.59853 0.00001 0.00482 0.00009 0.00491 -2.59361 D40 1.70209 0.00000 0.00498 -0.00012 0.00486 1.70695 D41 1.71792 0.00001 0.00478 0.00013 0.00491 1.72283 D42 -0.26465 0.00000 0.00494 -0.00008 0.00486 -0.25980 D43 1.10328 -0.00001 0.00034 0.00005 0.00038 1.10367 D44 -1.05469 -0.00001 0.00024 0.00002 0.00026 -1.05443 D45 -3.07700 -0.00001 0.00031 0.00003 0.00034 -3.07666 D46 -0.46230 -0.00001 -0.00316 -0.00015 -0.00331 -0.46561 D47 1.43644 0.00002 -0.00289 -0.00013 -0.00302 1.43342 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012029 0.001800 NO RMS Displacement 0.002290 0.001200 NO Predicted change in Energy=-1.888619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710259 -1.555101 0.027540 2 1 0 1.543888 -2.630661 0.021475 3 6 0 3.001486 -1.053325 -0.141479 4 1 0 3.836129 -1.739121 -0.281283 5 6 0 3.227485 0.327770 -0.130122 6 1 0 4.236285 0.716065 -0.257580 7 6 0 2.156059 1.206939 0.037832 8 1 0 2.331332 2.282231 0.031977 9 6 0 0.857379 0.711192 0.211008 10 6 0 0.627895 -0.678532 0.215630 11 6 0 -0.733464 -1.217123 0.455777 12 1 0 -0.833260 -2.270058 0.132702 13 1 0 -0.946889 -1.234319 1.547918 14 6 0 -0.310083 1.647423 0.342630 15 1 0 -0.717716 1.676327 1.371487 16 1 0 -0.082113 2.682060 0.015671 17 16 0 -2.061591 -0.259339 -0.386657 18 8 0 -1.335380 1.243160 -0.572894 19 8 0 -3.111099 -0.173735 0.631830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088368 0.000000 3 C 1.395569 2.153865 0.000000 4 H 2.156052 2.478079 1.089262 0.000000 5 C 2.423229 3.407315 1.399510 2.159939 0.000000 6 H 3.408856 4.304352 2.160775 2.487694 1.088437 7 C 2.797805 3.886154 2.419854 3.406426 1.396102 8 H 3.887271 4.975610 3.406630 4.305092 2.156220 9 C 2.428405 3.416899 2.799100 3.888359 2.425033 10 C 1.405440 2.165074 2.429388 3.415338 2.808924 11 C 2.503877 2.715334 3.785947 4.657996 4.291747 12 H 2.644184 2.406915 4.032479 4.717677 4.827778 13 H 3.078130 3.237865 4.298427 5.145684 4.762493 14 C 3.799635 4.673580 4.300568 5.389714 3.805176 15 H 4.259505 5.048518 4.855154 5.927431 4.431483 16 H 4.600682 5.555981 4.846275 5.915036 4.064158 17 S 4.009664 4.334653 5.130816 6.081444 5.327742 18 O 4.179318 4.863121 4.926293 5.976917 4.674796 19 O 5.051616 5.298860 6.223775 7.179707 6.403884 6 7 8 9 10 6 H 0.000000 7 C 2.157676 0.000000 8 H 2.483056 1.089499 0.000000 9 C 3.411247 1.400830 2.161655 0.000000 10 C 3.897346 2.433495 3.420752 1.408552 0.000000 11 C 5.380009 3.794747 4.670981 2.511791 1.483594 12 H 5.896570 4.586343 5.545099 3.428155 2.162130 13 H 5.824870 4.227101 5.040926 2.971148 2.136313 14 C 4.679439 2.523646 2.734331 1.502272 2.511175 15 H 5.302649 3.202740 3.384981 2.181541 2.948226 16 H 4.752722 2.680651 2.446395 2.192059 3.440593 17 S 6.374270 4.485391 5.092407 3.133611 2.787796 18 O 5.605417 3.544636 3.858797 2.388657 2.858167 19 O 7.454317 5.477413 6.000971 4.087665 3.795803 11 12 13 14 15 11 C 0.000000 12 H 1.105897 0.000000 13 H 1.112932 1.757414 0.000000 14 C 2.897874 3.957832 3.187895 0.000000 15 H 3.034934 4.137861 2.924980 1.107044 0.000000 16 H 3.977635 5.010129 4.293442 1.108760 1.803809 17 S 1.841458 2.412783 2.436335 2.689865 2.940046 18 O 2.733762 3.618382 3.284306 1.432775 2.085607 19 O 2.602460 3.135641 2.578345 3.353497 3.114178 16 17 18 19 16 H 0.000000 17 S 3.568197 0.000000 18 O 1.996878 1.679157 0.000000 19 O 4.208322 1.464961 2.571406 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 1.724924 -1.489840 -0.040738 2 1 0 1.601608 -2.569757 -0.096567 3 6 0 2.998008 -0.931199 -0.162360 4 1 0 3.861659 -1.577151 -0.315147 5 6 0 3.168647 0.455816 -0.086863 6 1 0 4.163337 0.888342 -0.177458 7 6 0 2.060239 1.284346 0.097720 8 1 0 2.192674 2.364867 0.141805 9 6 0 0.779394 0.731251 0.223607 10 6 0 0.605329 -0.665217 0.163629 11 6 0 -0.737639 -1.266467 0.353322 12 1 0 -0.789623 -2.307269 -0.016865 13 1 0 -0.969886 -1.339960 1.439267 14 6 0 -0.426573 1.614599 0.372466 15 1 0 -0.853534 1.582344 1.393353 16 1 0 -0.234078 2.670705 0.095096 17 16 0 -2.087396 -0.325040 -0.473019 18 8 0 -1.418287 1.211341 -0.579758 19 8 0 -3.157688 -0.325243 0.527274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254817 0.6885758 0.5673152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008555013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\alt_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000047 -0.000070 Ang= -0.01 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) = -0.789678062715E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9977 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 0.000000020 -0.000000036 0.000000151 2 1 0.000000013 -0.000000023 0.000000024 3 6 0.000000039 -0.000000113 -0.000000030 4 1 0.000000015 -0.000000006 -0.000000004 5 6 -0.000000046 0.000000148 0.000000022 6 1 0.000000016 0.000000015 -0.000000018 7 6 0.000000196 0.000000064 0.000000001 8 1 0.000000035 0.000000020 -0.000000022 9 6 -0.000000254 0.000000320 -0.000000447 10 6 0.000000465 -0.000000313 0.000000057 11 6 -0.000000435 0.000000679 -0.000000573 12 1 -0.000000132 0.000000007 0.000000016 13 1 -0.000000254 -0.000000202 0.000000095 14 6 -0.000000766 0.000000198 0.000000055 15 1 0.000000198 0.000000078 -0.000000157 16 1 -0.000000040 0.000000175 0.000000066 17 16 -0.000000326 0.000001117 0.000000292 18 8 0.000000943 -0.000001819 0.000000612 19 8 0.000000313 -0.000000309 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001000 RMS 0.000000225 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.01D-07 DEPred=-1.89D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00108 0.00587 0.00684 0.01163 0.01234 Eigenvalues --- 0.01761 0.01817 0.02262 0.02703 0.02778 Eigenvalues --- 0.02999 0.03315 0.03763 0.04068 0.04465 Eigenvalues --- 0.06101 0.06908 0.08201 0.08295 0.08904 Eigenvalues --- 0.09097 0.10927 0.11011 0.11081 0.11592 Eigenvalues --- 0.14192 0.14424 0.15181 0.15619 0.16164 Eigenvalues --- 0.16396 0.19261 0.21118 0.24523 0.25112 Eigenvalues --- 0.25251 0.25817 0.26359 0.26453 0.27374 Eigenvalues --- 0.27916 0.28118 0.33568 0.38433 0.40316 Eigenvalues --- 0.48207 0.49036 0.52678 0.53122 0.53581 Eigenvalues --- 0.68695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.51123076D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.03915 -0.05300 0.01527 -0.00142 Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R2 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R3 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R4 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R5 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R6 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R7 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R8 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R9 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R10 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R11 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R12 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R13 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R14 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R15 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R16 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R17 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R18 2.70755 0.00000 0.00000 0.00000 0.00000 2.70755 R19 3.17315 0.00000 -0.00001 -0.00001 -0.00001 3.17313 R20 2.76838 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A2 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A3 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A4 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A5 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A6 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A7 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A8 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A9 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A10 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A11 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A12 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A13 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A14 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A15 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A16 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A17 2.09661 0.00000 0.00000 0.00000 0.00000 2.09660 A18 2.10390 0.00000 0.00000 0.00000 0.00001 2.10391 A19 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A20 1.91816 0.00000 -0.00001 0.00000 0.00000 1.91816 A21 1.98116 0.00000 0.00001 0.00000 0.00001 1.98117 A22 1.82830 0.00000 0.00000 0.00000 0.00000 1.82829 A23 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A24 1.89511 0.00000 -0.00001 0.00000 0.00000 1.89511 A25 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A26 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A27 1.90106 0.00000 0.00000 0.00000 -0.00001 1.90105 A28 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A29 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A30 1.79466 0.00000 0.00000 0.00000 0.00000 1.79466 A31 1.77646 0.00000 0.00000 0.00000 0.00000 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91204 0.00000 0.00001 0.00000 0.00001 1.91205 A34 2.08413 0.00000 0.00000 0.00001 0.00000 2.08413 D1 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D2 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D3 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D4 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D5 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13333 D6 0.03930 0.00000 0.00000 -0.00001 0.00000 0.03930 D7 0.01700 0.00000 0.00000 -0.00001 0.00000 0.01700 D8 -3.09356 0.00000 0.00001 -0.00001 0.00000 -3.09356 D9 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01087 D11 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D12 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D13 -3.12609 0.00000 0.00000 0.00000 0.00000 -3.12609 D14 0.01329 0.00000 0.00000 0.00000 0.00000 0.01328 D15 0.00957 0.00000 0.00000 0.00000 0.00000 0.00957 D16 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D17 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D18 -3.10252 0.00000 0.00000 -0.00001 0.00000 -3.10252 D19 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D20 0.03686 0.00000 0.00000 -0.00001 0.00000 0.03685 D21 -0.01456 0.00000 0.00000 0.00001 0.00000 -0.01456 D22 3.09587 0.00000 0.00000 0.00001 0.00000 3.09587 D23 3.08804 0.00000 0.00000 0.00001 0.00001 3.08805 D24 -0.08471 0.00000 -0.00001 0.00001 0.00001 -0.08471 D25 -1.89245 0.00000 0.00002 0.00000 0.00002 -1.89243 D26 0.27635 0.00000 0.00002 0.00000 0.00002 0.27637 D27 2.26235 0.00000 0.00002 0.00000 0.00001 2.26236 D28 1.28840 0.00000 0.00002 0.00000 0.00001 1.28842 D29 -2.82598 0.00000 0.00002 0.00000 0.00001 -2.82597 D30 -0.83999 0.00000 0.00002 0.00000 0.00001 -0.83998 D31 -0.33664 0.00000 -0.00003 -0.00001 -0.00004 -0.33668 D32 1.69223 0.00000 -0.00003 -0.00002 -0.00005 1.69218 D33 -2.46497 0.00000 -0.00003 -0.00001 -0.00004 -2.46502 D34 2.83637 0.00000 -0.00002 -0.00001 -0.00004 2.83633 D35 -1.41794 0.00000 -0.00003 -0.00002 -0.00004 -1.41799 D36 0.70804 0.00000 -0.00003 -0.00001 -0.00004 0.70800 D37 -0.41594 0.00000 0.00006 0.00001 0.00006 -0.41588 D38 -2.39856 0.00000 0.00005 0.00000 0.00005 -2.39851 D39 -2.59361 0.00000 0.00005 0.00001 0.00006 -2.59355 D40 1.70695 0.00000 0.00004 0.00001 0.00005 1.70700 D41 1.72283 0.00000 0.00005 0.00001 0.00007 1.72289 D42 -0.25980 0.00000 0.00005 0.00001 0.00006 -0.25974 D43 1.10367 0.00000 0.00002 0.00001 0.00003 1.10370 D44 -1.05443 0.00000 0.00002 0.00001 0.00003 -1.05440 D45 -3.07666 0.00000 0.00002 0.00001 0.00003 -3.07663 D46 -0.46561 0.00000 -0.00006 -0.00001 -0.00006 -0.46567 D47 1.43342 0.00000 -0.00006 -0.00001 -0.00006 1.43336 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-5.584065D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4054 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0893 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3995 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3961 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0895 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4008 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4086 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5023 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4836 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1059 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1129 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8415 -DE/DX = 0.0 ! ! R16 R(14,15) 1.107 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(17,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7408 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.959 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.2983 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.8764 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.215 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.9085 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.051 -DE/DX = 0.0 ! ! A8 A(3,5,7) 119.9002 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.0479 -DE/DX = 0.0 ! ! A10 A(5,7,8) 119.8289 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.2313 -DE/DX = 0.0 ! ! A12 A(8,7,9) 119.9397 -DE/DX = 0.0 ! ! A13 A(7,9,10) 120.0405 -DE/DX = 0.0 ! ! A14 A(7,9,14) 120.7133 -DE/DX = 0.0 ! ! A15 A(10,9,14) 119.2079 -DE/DX = 0.0 ! ! A16 A(1,10,9) 119.3045 -DE/DX = 0.0 ! ! A17 A(1,10,11) 120.1267 -DE/DX = 0.0 ! ! A18 A(9,10,11) 120.5446 -DE/DX = 0.0 ! ! A19 A(10,11,12) 112.4057 -DE/DX = 0.0 ! ! A20 A(10,11,13) 109.9026 -DE/DX = 0.0 ! ! A21 A(10,11,17) 113.512 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.7537 -DE/DX = 0.0 ! ! A23 A(12,11,17) 107.2464 -DE/DX = 0.0 ! ! A24 A(13,11,17) 108.5821 -DE/DX = 0.0 ! ! A25 A(9,14,15) 112.5725 -DE/DX = 0.0 ! ! A26 A(9,14,16) 113.3237 -DE/DX = 0.0 ! ! A27 A(9,14,18) 108.9226 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9901 -DE/DX = 0.0 ! ! A29 A(15,14,18) 109.7384 -DE/DX = 0.0 ! ! A30 A(16,14,18) 102.8263 -DE/DX = 0.0 ! ! A31 A(11,17,18) 101.7837 -DE/DX = 0.0 ! ! A32 A(11,17,19) 103.2403 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5517 -DE/DX = 0.0 ! ! A34 A(14,18,17) 119.412 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1639 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7505 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.6646 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.2498 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.5262 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) 2.2516 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 0.9742 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) -177.248 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.7167 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.6231 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.1978 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.4624 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.1116 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 0.7612 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.5486 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -179.5785 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -0.0291 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -177.7611 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 179.8437 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 2.1117 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) -0.8344 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) 177.3802 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 176.9317 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) -4.8537 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) -108.4292 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) 15.8338 -DE/DX = 0.0 ! ! D27 D(7,9,14,18) 129.6229 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 73.8201 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -161.9169 -DE/DX = 0.0 ! ! D30 D(10,9,14,18) -48.1278 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) -19.2882 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) 96.9577 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) -141.2325 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 162.5119 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) -81.2422 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 40.5676 -DE/DX = 0.0 ! ! D37 D(10,11,17,18) -23.8318 -DE/DX = 0.0 ! ! D38 D(10,11,17,19) -137.4276 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) -148.603 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) 97.8011 -DE/DX = 0.0 ! ! D41 D(13,11,17,18) 98.7107 -DE/DX = 0.0 ! ! D42 D(13,11,17,19) -14.8852 -DE/DX = 0.0 ! ! D43 D(9,14,18,17) 63.2355 -DE/DX = 0.0 ! ! D44 D(15,14,18,17) -60.4145 -DE/DX = 0.0 ! ! D45 D(16,14,18,17) -176.2798 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -26.6772 -DE/DX = 0.0 ! ! D47 D(19,17,18,14) 82.129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710259 -1.555101 0.027540 2 1 0 1.543888 -2.630661 0.021475 3 6 0 3.001486 -1.053325 -0.141479 4 1 0 3.836129 -1.739121 -0.281283 5 6 0 3.227485 0.327770 -0.130122 6 1 0 4.236285 0.716065 -0.257580 7 6 0 2.156059 1.206939 0.037832 8 1 0 2.331332 2.282231 0.031977 9 6 0 0.857379 0.711192 0.211008 10 6 0 0.627895 -0.678532 0.215630 11 6 0 -0.733464 -1.217123 0.455777 12 1 0 -0.833260 -2.270058 0.132702 13 1 0 -0.946889 -1.234319 1.547918 14 6 0 -0.310083 1.647423 0.342630 15 1 0 -0.717716 1.676327 1.371487 16 1 0 -0.082113 2.682060 0.015671 17 16 0 -2.061591 -0.259339 -0.386657 18 8 0 -1.335380 1.243160 -0.572894 19 8 0 -3.111099 -0.173735 0.631830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088368 0.000000 3 C 1.395569 2.153865 0.000000 4 H 2.156052 2.478079 1.089262 0.000000 5 C 2.423229 3.407315 1.399510 2.159939 0.000000 6 H 3.408856 4.304352 2.160775 2.487694 1.088437 7 C 2.797805 3.886154 2.419854 3.406426 1.396102 8 H 3.887271 4.975610 3.406630 4.305092 2.156220 9 C 2.428405 3.416899 2.799100 3.888359 2.425033 10 C 1.405440 2.165074 2.429388 3.415338 2.808924 11 C 2.503877 2.715334 3.785947 4.657996 4.291747 12 H 2.644184 2.406915 4.032479 4.717677 4.827778 13 H 3.078130 3.237865 4.298427 5.145684 4.762493 14 C 3.799635 4.673580 4.300568 5.389714 3.805176 15 H 4.259505 5.048518 4.855154 5.927431 4.431483 16 H 4.600682 5.555981 4.846275 5.915036 4.064158 17 S 4.009664 4.334653 5.130816 6.081444 5.327742 18 O 4.179318 4.863121 4.926293 5.976917 4.674796 19 O 5.051616 5.298860 6.223775 7.179707 6.403884 6 7 8 9 10 6 H 0.000000 7 C 2.157676 0.000000 8 H 2.483056 1.089499 0.000000 9 C 3.411247 1.400830 2.161655 0.000000 10 C 3.897346 2.433495 3.420752 1.408552 0.000000 11 C 5.380009 3.794747 4.670981 2.511791 1.483594 12 H 5.896570 4.586343 5.545099 3.428155 2.162130 13 H 5.824870 4.227101 5.040926 2.971148 2.136313 14 C 4.679439 2.523646 2.734331 1.502272 2.511175 15 H 5.302649 3.202740 3.384981 2.181541 2.948226 16 H 4.752722 2.680651 2.446395 2.192059 3.440593 17 S 6.374270 4.485391 5.092407 3.133611 2.787796 18 O 5.605417 3.544636 3.858797 2.388657 2.858167 19 O 7.454317 5.477413 6.000971 4.087665 3.795803 11 12 13 14 15 11 C 0.000000 12 H 1.105897 0.000000 13 H 1.112932 1.757414 0.000000 14 C 2.897874 3.957832 3.187895 0.000000 15 H 3.034934 4.137861 2.924980 1.107044 0.000000 16 H 3.977635 5.010129 4.293442 1.108760 1.803809 17 S 1.841458 2.412783 2.436335 2.689865 2.940046 18 O 2.733762 3.618382 3.284306 1.432775 2.085607 19 O 2.602460 3.135641 2.578345 3.353497 3.114178 16 17 18 19 16 H 0.000000 17 S 3.568197 0.000000 18 O 1.996878 1.679157 0.000000 19 O 4.208322 1.464961 2.571406 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 1.724924 -1.489840 -0.040738 2 1 0 1.601608 -2.569757 -0.096567 3 6 0 2.998008 -0.931199 -0.162360 4 1 0 3.861659 -1.577151 -0.315147 5 6 0 3.168647 0.455816 -0.086863 6 1 0 4.163337 0.888342 -0.177458 7 6 0 2.060239 1.284346 0.097720 8 1 0 2.192674 2.364867 0.141805 9 6 0 0.779394 0.731251 0.223607 10 6 0 0.605329 -0.665217 0.163629 11 6 0 -0.737639 -1.266467 0.353322 12 1 0 -0.789623 -2.307269 -0.016865 13 1 0 -0.969886 -1.339960 1.439267 14 6 0 -0.426573 1.614599 0.372466 15 1 0 -0.853534 1.582344 1.393353 16 1 0 -0.234078 2.670705 0.095096 17 16 0 -2.087396 -0.325040 -0.473019 18 8 0 -1.418287 1.211341 -0.579758 19 8 0 -3.157688 -0.325243 0.527274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254817 0.6885758 0.5673152 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207565 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111163 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854124 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166732 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849140 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851094 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.100457 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.904299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611928 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811362 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.790846 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020728 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861600 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845418 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779663 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558797 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703584 Mulliken charges: 1 1 C -0.207565 2 H 0.153590 3 C -0.111163 4 H 0.145876 5 C -0.166732 6 H 0.150860 7 C -0.125088 8 H 0.148906 9 C -0.100457 10 C 0.095701 11 C -0.611928 12 H 0.188638 13 H 0.209154 14 C -0.020728 15 H 0.138400 16 H 0.154582 17 S 1.220337 18 O -0.558797 19 O -0.703584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053975 3 C 0.034713 5 C -0.015873 7 C 0.023818 9 C -0.100457 10 C 0.095701 11 C -0.214137 14 C 0.272254 17 S 1.220337 18 O -0.558797 19 O -0.703584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9709 Y= -0.9223 Z= -0.8325 Tot= 4.1608 N-N= 3.411008555013D+02 E-N=-6.104192657119D+02 KE=-3.436849891168D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|FHT14|13-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine|| alt_productopt||0,1|C,1.7102585726,-1.5551013437,0.0275398649|H,1.5438 878388,-2.6306609164,0.0214750617|C,3.0014855422,-1.0533248642,-0.1414 785121|H,3.8361291584,-1.7391206345,-0.2812827653|C,3.2274850125,0.327 7701186,-0.1301220299|H,4.2362849801,0.7160646961,-0.257580483|C,2.156 0593288,1.2069391456,0.0378323397|H,2.3313320536,2.2822314836,0.031976 8744|C,0.8573788695,0.7111922798,0.2110078774|C,0.6278951813,-0.678531 9707,0.2156295877|C,-0.7334643673,-1.2171228769,0.4557770739|H,-0.8332 60143,-2.2700577056,0.1327020092|H,-0.9468887054,-1.2343187919,1.54791 78055|C,-0.3100834823,1.6474226005,0.3426297966|H,-0.7177158533,1.6763 273093,1.371486571|H,-0.082113263,2.6820604415,0.0156706401|S,-2.06159 09252,-0.2593386637,-0.3866571945|O,-1.3353797906,1.2431597057,-0.5728 935561|O,-3.1110990076,-0.1737350131,0.6318300388||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0789678|RMSD=9.521e-009|RMSF=3.944e-007|Dipole=1 .5401757,-0.4385437,-0.3394164|PG=C01 [X(C8H8O2S1)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:20:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\alt_productopt.chk" -------------- alt_productopt -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7102585726,-1.5551013437,0.0275398649 H,0,1.5438878388,-2.6306609164,0.0214750617 C,0,3.0014855422,-1.0533248642,-0.1414785121 H,0,3.8361291584,-1.7391206345,-0.2812827653 C,0,3.2274850125,0.3277701186,-0.1301220299 H,0,4.2362849801,0.7160646961,-0.257580483 C,0,2.1560593288,1.2069391456,0.0378323397 H,0,2.3313320536,2.2822314836,0.0319768744 C,0,0.8573788695,0.7111922798,0.2110078774 C,0,0.6278951813,-0.6785319707,0.2156295877 C,0,-0.7334643673,-1.2171228769,0.4557770739 H,0,-0.833260143,-2.2700577056,0.1327020092 H,0,-0.9468887054,-1.2343187919,1.5479178055 C,0,-0.3100834823,1.6474226005,0.3426297966 H,0,-0.7177158533,1.6763273093,1.371486571 H,0,-0.082113263,2.6820604415,0.0156706401 S,0,-2.0615909252,-0.2593386637,-0.3866571945 O,0,-1.3353797906,1.2431597057,-0.5728935561 O,0,-3.1110990076,-0.1737350131,0.6318300388 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3956 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4054 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3995 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3961 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0895 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4086 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.5023 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4836 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1129 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8415 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.107 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.4328 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7408 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.959 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 120.2983 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.8764 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.215 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.9085 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.051 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 119.9002 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.0479 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 119.8289 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 120.2313 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 119.9397 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 120.0405 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 120.7133 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 119.2079 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 119.3045 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 120.1267 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 120.5446 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 112.4057 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 109.9026 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 113.512 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.7537 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 107.2464 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 108.5821 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 112.5725 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 113.3237 calculate D2E/DX2 analytically ! ! A27 A(9,14,18) 108.9226 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9901 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 109.7384 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 102.8263 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 101.7837 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 103.2403 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.5517 calculate D2E/DX2 analytically ! ! A34 A(14,18,17) 119.412 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.1639 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.7505 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.6646 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.2498 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.5262 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) 2.2516 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 0.9742 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) -177.248 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 179.7167 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.6231 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.1978 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.4624 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.1116 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 0.7612 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.5486 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.5785 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -0.0291 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -177.7611 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 179.8437 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 2.1117 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) -0.8344 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) 177.3802 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 176.9317 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) -4.8537 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) -108.4292 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) 15.8338 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,18) 129.6229 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 73.8201 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -161.9169 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,18) -48.1278 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) -19.2882 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) 96.9577 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -141.2325 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) 162.5119 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) -81.2422 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 40.5676 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,18) -23.8318 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,19) -137.4276 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) -148.603 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) 97.8011 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,18) 98.7107 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,19) -14.8852 calculate D2E/DX2 analytically ! ! D43 D(9,14,18,17) 63.2355 calculate D2E/DX2 analytically ! ! D44 D(15,14,18,17) -60.4145 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,17) -176.2798 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -26.6772 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,14) 82.129 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710259 -1.555101 0.027540 2 1 0 1.543888 -2.630661 0.021475 3 6 0 3.001486 -1.053325 -0.141479 4 1 0 3.836129 -1.739121 -0.281283 5 6 0 3.227485 0.327770 -0.130122 6 1 0 4.236285 0.716065 -0.257580 7 6 0 2.156059 1.206939 0.037832 8 1 0 2.331332 2.282231 0.031977 9 6 0 0.857379 0.711192 0.211008 10 6 0 0.627895 -0.678532 0.215630 11 6 0 -0.733464 -1.217123 0.455777 12 1 0 -0.833260 -2.270058 0.132702 13 1 0 -0.946889 -1.234319 1.547918 14 6 0 -0.310083 1.647423 0.342630 15 1 0 -0.717716 1.676327 1.371487 16 1 0 -0.082113 2.682060 0.015671 17 16 0 -2.061591 -0.259339 -0.386657 18 8 0 -1.335380 1.243160 -0.572894 19 8 0 -3.111099 -0.173735 0.631830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088368 0.000000 3 C 1.395569 2.153865 0.000000 4 H 2.156052 2.478079 1.089262 0.000000 5 C 2.423229 3.407315 1.399510 2.159939 0.000000 6 H 3.408856 4.304352 2.160775 2.487694 1.088437 7 C 2.797805 3.886154 2.419854 3.406426 1.396102 8 H 3.887271 4.975610 3.406630 4.305092 2.156220 9 C 2.428405 3.416899 2.799100 3.888359 2.425033 10 C 1.405440 2.165074 2.429388 3.415338 2.808924 11 C 2.503877 2.715334 3.785947 4.657996 4.291747 12 H 2.644184 2.406915 4.032479 4.717677 4.827778 13 H 3.078130 3.237865 4.298427 5.145684 4.762493 14 C 3.799635 4.673580 4.300568 5.389714 3.805176 15 H 4.259505 5.048518 4.855154 5.927431 4.431483 16 H 4.600682 5.555981 4.846275 5.915036 4.064158 17 S 4.009664 4.334653 5.130816 6.081444 5.327742 18 O 4.179318 4.863121 4.926293 5.976917 4.674796 19 O 5.051616 5.298860 6.223775 7.179707 6.403884 6 7 8 9 10 6 H 0.000000 7 C 2.157676 0.000000 8 H 2.483056 1.089499 0.000000 9 C 3.411247 1.400830 2.161655 0.000000 10 C 3.897346 2.433495 3.420752 1.408552 0.000000 11 C 5.380009 3.794747 4.670981 2.511791 1.483594 12 H 5.896570 4.586343 5.545099 3.428155 2.162130 13 H 5.824870 4.227101 5.040926 2.971148 2.136313 14 C 4.679439 2.523646 2.734331 1.502272 2.511175 15 H 5.302649 3.202740 3.384981 2.181541 2.948226 16 H 4.752722 2.680651 2.446395 2.192059 3.440593 17 S 6.374270 4.485391 5.092407 3.133611 2.787796 18 O 5.605417 3.544636 3.858797 2.388657 2.858167 19 O 7.454317 5.477413 6.000971 4.087665 3.795803 11 12 13 14 15 11 C 0.000000 12 H 1.105897 0.000000 13 H 1.112932 1.757414 0.000000 14 C 2.897874 3.957832 3.187895 0.000000 15 H 3.034934 4.137861 2.924980 1.107044 0.000000 16 H 3.977635 5.010129 4.293442 1.108760 1.803809 17 S 1.841458 2.412783 2.436335 2.689865 2.940046 18 O 2.733762 3.618382 3.284306 1.432775 2.085607 19 O 2.602460 3.135641 2.578345 3.353497 3.114178 16 17 18 19 16 H 0.000000 17 S 3.568197 0.000000 18 O 1.996878 1.679157 0.000000 19 O 4.208322 1.464961 2.571406 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 1.724924 -1.489840 -0.040738 2 1 0 1.601608 -2.569757 -0.096567 3 6 0 2.998008 -0.931199 -0.162360 4 1 0 3.861659 -1.577151 -0.315147 5 6 0 3.168647 0.455816 -0.086863 6 1 0 4.163337 0.888342 -0.177458 7 6 0 2.060239 1.284346 0.097720 8 1 0 2.192674 2.364867 0.141805 9 6 0 0.779394 0.731251 0.223607 10 6 0 0.605329 -0.665217 0.163629 11 6 0 -0.737639 -1.266467 0.353322 12 1 0 -0.789623 -2.307269 -0.016865 13 1 0 -0.969886 -1.339960 1.439267 14 6 0 -0.426573 1.614599 0.372466 15 1 0 -0.853534 1.582344 1.393353 16 1 0 -0.234078 2.670705 0.095096 17 16 0 -2.087396 -0.325040 -0.473019 18 8 0 -1.418287 1.211341 -0.579758 19 8 0 -3.157688 -0.325243 0.527274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254817 0.6885758 0.5673152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008555013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\alt_productopt.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) = -0.789678062744E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207565 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111163 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854124 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166732 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849140 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851094 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.100457 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.904299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611928 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811362 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.790846 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020728 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861600 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845418 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779663 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558797 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703584 Mulliken charges: 1 1 C -0.207565 2 H 0.153590 3 C -0.111163 4 H 0.145876 5 C -0.166732 6 H 0.150860 7 C -0.125088 8 H 0.148906 9 C -0.100457 10 C 0.095701 11 C -0.611928 12 H 0.188638 13 H 0.209154 14 C -0.020728 15 H 0.138400 16 H 0.154582 17 S 1.220337 18 O -0.558797 19 O -0.703584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053975 3 C 0.034713 5 C -0.015873 7 C 0.023818 9 C -0.100457 10 C 0.095701 11 C -0.214137 14 C 0.272254 17 S 1.220337 18 O -0.558797 19 O -0.703584 APT charges: 1 1 C -0.271615 2 H 0.180916 3 C -0.104363 4 H 0.181976 5 C -0.263752 6 H 0.194150 7 C -0.105647 8 H 0.173435 9 C -0.146045 10 C 0.210353 11 C -0.820984 12 H 0.214069 13 H 0.207803 14 C 0.101588 15 H 0.108381 16 H 0.129594 17 S 1.587639 18 O -0.760368 19 O -0.817154 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.090699 3 C 0.077613 5 C -0.069602 7 C 0.067788 9 C -0.146045 10 C 0.210353 11 C -0.399112 14 C 0.339563 17 S 1.587639 18 O -0.760368 19 O -0.817154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9709 Y= -0.9223 Z= -0.8325 Tot= 4.1608 N-N= 3.411008555013D+02 E-N=-6.104192656964D+02 KE=-3.436849891180D+01 Exact polarizability: 142.013 3.483 102.856 -8.204 -0.303 38.574 Approx polarizability: 106.386 5.825 95.495 -10.284 -0.280 30.852 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 --- -1.0760 -0.6275 -0.0722 0.7522 1.0427 1.1632 Low frequencies --- 46.1097 115.6945 147.1239 Diagonal vibrational polarizability: 36.8336188 35.4101660 54.2275536 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 -- 46.1097 115.6945 147.1239 Red. masses -- 5.4267 4.9233 3.6119 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5097 3.4713 5.3374 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 2 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 3 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 4 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 5 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 6 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 7 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 8 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 9 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 10 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 11 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 12 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 13 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 14 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 15 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 16 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 17 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 18 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 19 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.6932 270.8179 296.5277 Red. masses -- 3.8998 4.8834 5.1605 Frc consts -- 0.1287 0.2110 0.2673 IR Inten -- 13.4638 3.1957 19.9495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 2 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 3 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 4 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 5 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 6 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 7 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 8 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 9 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 10 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 11 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 12 1 0.05 0.04 -0.27 0.07 0.04 -0.41 -0.04 0.14 0.10 13 1 -0.15 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 14 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 15 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 16 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 17 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 18 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 19 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 -0.07 -0.19 0.08 7 8 9 A A A Frequencies -- 341.1175 351.3942 431.1285 Red. masses -- 3.8789 4.5253 3.4633 Frc consts -- 0.2659 0.3292 0.3793 IR Inten -- 7.6010 13.1028 39.4175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 2 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 0.03 0.04 -0.30 3 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 0.01 0.06 0.07 4 1 -0.15 -0.15 0.19 0.04 0.11 0.19 0.02 0.05 0.17 5 6 0.00 -0.07 0.01 -0.07 0.07 0.07 0.04 0.07 -0.03 6 1 0.04 -0.17 0.02 -0.08 0.12 0.16 0.02 0.07 -0.12 7 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 0.01 0.01 -0.05 8 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 -0.08 0.03 -0.21 9 6 0.03 0.16 0.05 -0.06 -0.11 0.06 0.05 -0.07 0.14 10 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 -0.04 -0.05 0.07 11 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 -0.10 0.02 0.00 12 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 -0.09 -0.06 0.27 13 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 -0.23 0.31 0.00 14 6 -0.01 0.11 0.07 0.08 0.06 -0.02 0.13 0.03 -0.01 15 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 0.18 0.41 0.01 16 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 0.20 -0.08 -0.41 17 16 0.05 -0.11 0.03 0.06 0.11 0.11 -0.09 -0.03 -0.13 18 8 0.08 -0.11 0.07 0.19 0.00 -0.09 0.03 -0.10 0.15 19 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6615 468.6268 558.3085 Red. masses -- 3.0384 3.5949 4.0355 Frc consts -- 0.3556 0.4651 0.7411 IR Inten -- 9.9248 0.2464 5.8630 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 2 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 3 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 4 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 5 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 6 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 7 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 8 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 9 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 10 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 11 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 12 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 14 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 15 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 16 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 17 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 18 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 19 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 13 14 15 A A A Frequencies -- 578.4882 643.4425 692.1960 Red. masses -- 5.4960 7.7073 4.5215 Frc consts -- 1.0836 1.8801 1.2764 IR Inten -- 5.6336 72.2018 23.6721 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.25 0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 2 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 3 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 4 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 5 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 6 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 7 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 8 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 9 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 10 6 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 11 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 12 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 13 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 14 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 15 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 16 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 17 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 18 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 19 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8468 798.4101 831.0035 Red. masses -- 4.8003 1.2224 5.2348 Frc consts -- 1.5607 0.4591 2.1299 IR Inten -- 26.7461 49.9961 8.1587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.00 -0.01 -0.05 0.05 0.27 -0.01 2 1 -0.01 0.06 -0.35 0.06 -0.04 0.40 -0.12 0.25 0.28 3 6 0.05 0.02 0.03 -0.02 0.01 -0.06 0.22 -0.17 -0.06 4 1 0.02 0.01 -0.08 0.06 -0.03 0.54 0.23 -0.13 0.05 5 6 0.01 0.01 -0.01 0.01 0.01 -0.06 -0.27 -0.12 0.04 6 1 -0.07 0.15 -0.11 0.08 -0.04 0.55 -0.31 0.02 0.02 7 6 -0.08 -0.12 0.03 0.00 0.00 -0.05 -0.06 0.15 0.03 8 1 -0.14 -0.11 0.14 0.03 -0.02 0.34 0.02 0.14 -0.22 9 6 -0.07 -0.06 -0.14 0.00 -0.01 0.04 0.07 -0.02 0.08 10 6 -0.01 -0.03 0.14 0.01 0.00 0.02 -0.10 0.08 -0.06 11 6 -0.20 0.37 -0.16 -0.01 0.05 0.03 -0.11 0.00 0.05 12 1 -0.20 0.39 -0.39 0.01 0.11 -0.18 -0.07 0.05 -0.12 13 1 -0.25 0.05 -0.16 -0.04 -0.15 0.00 -0.09 -0.19 0.03 14 6 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.14 -0.19 -0.09 15 1 0.13 -0.08 0.04 -0.05 0.10 -0.01 0.20 -0.20 -0.05 16 1 0.02 0.02 0.08 0.07 -0.05 -0.08 0.21 -0.18 -0.04 17 16 0.09 -0.10 0.06 0.00 -0.01 -0.01 0.01 -0.01 0.00 18 8 0.06 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.03 0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7688 881.2924 902.3494 Red. masses -- 1.7942 2.9493 1.4700 Frc consts -- 0.7869 1.3496 0.7052 IR Inten -- 82.8207 5.0236 11.7131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 2 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 3 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 4 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 5 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 6 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 7 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 8 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 9 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 10 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 11 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 12 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 13 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 14 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 15 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 16 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 17 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 18 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 19 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1308 971.6022 984.8588 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7942 6.7434 0.6981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 2 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 3 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 4 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 5 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 6 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 7 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 8 1 0.08 0.01 0.37 -0.01 0.06 -0.40 0.04 -0.03 0.40 9 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 10 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 11 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 12 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 13 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 14 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 15 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 16 1 0.20 -0.16 -0.24 0.24 -0.21 -0.33 -0.07 0.06 0.10 17 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 19 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1814 1068.0018 1084.6725 Red. masses -- 1.8450 6.4766 2.4136 Frc consts -- 1.1943 4.3525 1.6731 IR Inten -- 78.9860 151.1321 78.7153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 2 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.11 0.05 0.07 3 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 4 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 5 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 6 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 7 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 8 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 9 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 10 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 11 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 12 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 13 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 14 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.13 15 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 16 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 17 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 18 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 19 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 28 29 30 A A A Frequencies -- 1104.0147 1131.4029 1150.4780 Red. masses -- 2.5052 1.3013 1.4232 Frc consts -- 1.7991 0.9814 1.1099 IR Inten -- 7.1171 20.6044 8.3908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.03 0.01 -0.01 0.00 0.06 0.04 -0.01 2 1 0.43 -0.02 -0.11 -0.13 0.00 0.02 0.40 0.00 -0.04 3 6 0.02 0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 0.01 4 1 -0.15 -0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 5 6 -0.02 -0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 6 1 -0.12 0.14 0.02 -0.01 0.05 0.01 0.08 -0.41 -0.03 7 6 -0.09 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 8 1 0.39 -0.06 -0.07 -0.18 0.02 0.03 0.46 -0.13 -0.06 9 6 0.07 0.07 -0.02 0.01 -0.02 0.02 -0.03 0.01 0.01 10 6 0.02 -0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 0.01 11 6 0.04 0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 1 0.33 0.01 -0.03 0.00 -0.01 0.01 -0.03 -0.01 0.03 13 1 -0.50 0.01 -0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 14 6 0.12 0.04 0.12 0.03 0.01 0.09 -0.01 -0.02 0.00 15 1 -0.09 0.10 0.01 0.68 0.01 0.34 0.15 -0.03 0.07 16 1 0.21 -0.02 0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 17 16 -0.02 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.10 -0.04 -0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 19 8 0.05 0.00 -0.05 0.02 0.00 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8484 1199.9519 1236.7672 Red. masses -- 1.4209 1.1320 1.2292 Frc consts -- 1.1204 0.9603 1.1077 IR Inten -- 9.1010 54.9112 25.8540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 2 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 3 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 4 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 5 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 6 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 7 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 8 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 9 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 10 6 0.02 0.07 0.01 -0.02 0.00 0.02 -0.06 0.02 0.02 11 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 12 1 -0.14 -0.05 0.10 0.34 -0.19 0.56 0.26 0.07 -0.26 13 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 14 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 15 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 16 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 18 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9260 1265.1644 1268.5977 Red. masses -- 1.2916 1.2156 1.1293 Frc consts -- 1.1813 1.1464 1.0708 IR Inten -- 29.8671 18.2456 26.2042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 2 1 -0.07 0.01 0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 3 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 4 1 0.34 0.42 -0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 5 6 0.01 -0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 6 1 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 7 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 8 1 -0.29 0.04 0.04 0.13 0.01 0.00 0.04 -0.02 0.00 9 6 0.08 -0.02 -0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 10 6 -0.06 -0.05 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 11 6 -0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 12 1 0.45 0.04 -0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 13 1 0.31 0.26 0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 14 6 0.01 0.01 0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 15 1 -0.27 0.11 -0.10 0.50 0.27 0.21 -0.06 0.67 -0.03 16 1 -0.27 0.05 -0.05 0.40 0.03 0.47 -0.45 0.17 0.48 17 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8730 1294.1339 1354.1130 Red. masses -- 1.8486 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4516 39.6061 5.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 2 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 3 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 4 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 5 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 6 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.23 0.09 0.03 7 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 8 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 9 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 10 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 11 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 12 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 13 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 14 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 15 1 -0.01 0.14 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 16 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1800 1532.3170 1638.7743 Red. masses -- 4.9344 5.0438 10.4080 Frc consts -- 6.4560 6.9776 16.4685 IR Inten -- 14.7289 38.8909 4.0129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 -0.13 0.19 0.03 2 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 0.02 0.08 0.00 3 6 0.24 0.13 -0.02 -0.01 0.19 0.01 -0.06 -0.33 -0.01 4 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 0.11 0.02 -0.01 5 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 -0.16 0.45 0.05 6 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 0.06 -0.12 -0.02 7 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 0.15 -0.21 -0.03 8 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 -0.10 -0.09 0.00 9 6 0.26 0.04 -0.03 -0.16 0.23 0.03 0.04 0.38 0.02 10 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 0.13 -0.47 -0.05 11 6 0.08 0.00 -0.01 0.09 0.06 -0.01 -0.01 0.03 0.01 12 1 -0.12 0.01 0.00 0.13 0.03 -0.03 0.23 -0.01 -0.04 13 1 0.01 0.04 0.00 0.08 0.01 0.02 0.03 -0.04 0.01 14 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 -0.03 0.00 15 1 -0.02 0.08 0.00 0.08 -0.06 0.03 0.04 0.00 0.02 16 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 0.17 -0.03 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9123 2652.9711 2655.3276 Red. masses -- 10.9562 1.0843 1.0856 Frc consts -- 17.5725 4.4962 4.5099 IR Inten -- 16.7965 66.9591 88.4978 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.01 -0.01 0.01 -0.04 -0.07 0.00 -0.02 -0.03 12 1 0.00 0.00 -0.02 0.04 0.51 0.15 0.02 0.23 0.07 13 1 0.04 0.02 0.03 -0.16 -0.08 0.71 -0.07 -0.03 0.32 14 6 -0.03 0.00 0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 15 1 -0.02 0.07 -0.02 0.13 -0.01 -0.31 -0.28 0.01 0.68 16 1 0.12 -0.02 0.01 0.04 0.23 -0.04 -0.09 -0.52 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9791 2734.2830 2747.4207 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.5094 89.7774 13.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 2 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 4 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 6 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 12 1 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 13 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 14 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.22 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 16 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0918 2757.7803 2766.7498 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7346 213.2442 135.8800 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 2 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 3 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 4 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 5 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 6 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 7 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 8 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 13 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 16 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.075362620.976863181.19666 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68858 0.56732 Zero-point vibrational energy 356047.6 (Joules/Mol) 85.09741 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.34 166.46 211.68 340.55 389.65 (Kelvin) 426.64 490.79 505.58 620.30 641.21 674.25 803.28 832.31 925.77 995.91 1068.79 1148.73 1195.63 1241.33 1267.98 1298.28 1365.59 1397.92 1416.99 1508.10 1536.61 1560.60 1588.43 1627.83 1655.28 1664.44 1726.46 1779.43 1792.61 1820.29 1825.23 1831.38 1861.97 1948.26 2144.03 2204.66 2357.83 2373.85 3817.03 3820.42 3913.44 3934.02 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644535D-46 -46.190753 -106.358140 Total V=0 0.153465D+17 16.186010 37.269665 Vib (Bot) 0.844405D-60 -60.073449 -138.324229 Vib (Bot) 1 0.448492D+01 0.651754 1.500720 Vib (Bot) 2 0.176809D+01 0.247503 0.569897 Vib (Bot) 3 0.137935D+01 0.139675 0.321615 Vib (Bot) 4 0.829659D+00 -0.081101 -0.186741 Vib (Bot) 5 0.713324D+00 -0.146713 -0.337820 Vib (Bot) 6 0.642593D+00 -0.192064 -0.442243 Vib (Bot) 7 0.543958D+00 -0.264434 -0.608882 Vib (Bot) 8 0.524574D+00 -0.280193 -0.645168 Vib (Bot) 9 0.403790D+00 -0.393845 -0.906861 Vib (Bot) 10 0.386144D+00 -0.413250 -0.951544 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278839D+00 -0.554646 -1.277119 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332514 Vib (V=0) 0.201055D+03 2.303314 5.303576 Vib (V=0) 1 0.501270D+01 0.700072 1.611975 Vib (V=0) 2 0.233742D+01 0.368738 0.849049 Vib (V=0) 3 0.196718D+01 0.293844 0.676601 Vib (V=0) 4 0.146868D+01 0.166926 0.384361 Vib (V=0) 5 0.137111D+01 0.137072 0.315620 Vib (V=0) 6 0.131420D+01 0.118662 0.273230 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122469D+01 0.088027 0.202689 Vib (V=0) 9 0.114269D+01 0.057927 0.133382 Vib (V=0) 10 0.113175D+01 0.053750 0.123765 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069988 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891624D+06 5.950182 13.700800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000030 -0.000000037 0.000000150 2 1 0.000000012 -0.000000023 0.000000023 3 6 0.000000033 -0.000000122 -0.000000029 4 1 0.000000015 -0.000000005 -0.000000003 5 6 -0.000000050 0.000000158 0.000000023 6 1 0.000000017 0.000000015 -0.000000017 7 6 0.000000206 0.000000063 0.000000000 8 1 0.000000035 0.000000020 -0.000000021 9 6 -0.000000260 0.000000312 -0.000000448 10 6 0.000000461 -0.000000303 0.000000056 11 6 -0.000000436 0.000000679 -0.000000572 12 1 -0.000000133 0.000000007 0.000000017 13 1 -0.000000253 -0.000000201 0.000000095 14 6 -0.000000768 0.000000198 0.000000054 15 1 0.000000199 0.000000078 -0.000000157 16 1 -0.000000040 0.000000175 0.000000067 17 16 -0.000000324 0.000001116 0.000000289 18 8 0.000000943 -0.000001818 0.000000612 19 8 0.000000313 -0.000000310 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001000 RMS 0.000000225 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07070 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19371 0.21233 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48161 0.49196 0.52694 0.53117 0.53611 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 78.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R2 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R3 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R4 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R5 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R6 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R7 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R8 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R9 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R10 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R11 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R12 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R13 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R14 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R15 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R16 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R17 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R18 2.70755 0.00000 0.00000 0.00000 0.00000 2.70755 R19 3.17315 0.00000 0.00000 -0.00001 -0.00001 3.17314 R20 2.76838 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A2 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A3 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A4 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A5 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A6 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A7 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A8 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A9 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A10 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A11 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A12 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A13 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A14 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A15 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A16 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A17 2.09661 0.00000 0.00000 -0.00001 -0.00001 2.09660 A18 2.10390 0.00000 0.00000 0.00001 0.00001 2.10391 A19 1.96185 0.00000 0.00000 0.00000 0.00000 1.96184 A20 1.91816 0.00000 0.00000 0.00000 0.00000 1.91816 A21 1.98116 0.00000 0.00000 0.00001 0.00001 1.98117 A22 1.82830 0.00000 0.00000 0.00000 0.00000 1.82830 A23 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A24 1.89511 0.00000 0.00000 0.00000 0.00000 1.89511 A25 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A26 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A27 1.90106 0.00000 0.00000 0.00000 0.00000 1.90105 A28 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A29 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A30 1.79466 0.00000 0.00000 0.00000 0.00000 1.79466 A31 1.77646 0.00000 0.00000 0.00000 0.00000 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91204 0.00000 0.00000 0.00001 0.00001 1.91205 A34 2.08413 0.00000 0.00000 0.00000 0.00000 2.08414 D1 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D2 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D3 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D4 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D5 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13333 D6 0.03930 0.00000 0.00000 0.00000 0.00000 0.03930 D7 0.01700 0.00000 0.00000 0.00000 0.00000 0.01700 D8 -3.09356 0.00000 0.00000 0.00000 0.00000 -3.09356 D9 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01087 D11 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D12 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D13 -3.12609 0.00000 0.00000 0.00000 0.00000 -3.12609 D14 0.01329 0.00000 0.00000 0.00000 0.00000 0.01328 D15 0.00957 0.00000 0.00000 0.00000 0.00000 0.00957 D16 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D17 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D18 -3.10252 0.00000 0.00000 -0.00001 -0.00001 -3.10252 D19 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D20 0.03686 0.00000 0.00000 -0.00001 -0.00001 0.03685 D21 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D22 3.09587 0.00000 0.00000 0.00000 0.00000 3.09587 D23 3.08804 0.00000 0.00000 0.00001 0.00001 3.08805 D24 -0.08471 0.00000 0.00000 0.00001 0.00001 -0.08471 D25 -1.89245 0.00000 0.00000 0.00002 0.00002 -1.89243 D26 0.27635 0.00000 0.00000 0.00002 0.00002 0.27637 D27 2.26235 0.00000 0.00000 0.00002 0.00002 2.26237 D28 1.28840 0.00000 0.00000 0.00002 0.00002 1.28842 D29 -2.82598 0.00000 0.00000 0.00002 0.00002 -2.82597 D30 -0.83999 0.00000 0.00000 0.00002 0.00002 -0.83997 D31 -0.33664 0.00000 0.00000 -0.00005 -0.00005 -0.33669 D32 1.69223 0.00000 0.00000 -0.00005 -0.00005 1.69218 D33 -2.46497 0.00000 0.00000 -0.00005 -0.00005 -2.46502 D34 2.83637 0.00000 0.00000 -0.00005 -0.00005 2.83632 D35 -1.41794 0.00000 0.00000 -0.00005 -0.00005 -1.41800 D36 0.70804 0.00000 0.00000 -0.00005 -0.00005 0.70799 D37 -0.41594 0.00000 0.00000 0.00007 0.00007 -0.41587 D38 -2.39856 0.00000 0.00000 0.00006 0.00006 -2.39850 D39 -2.59361 0.00000 0.00000 0.00007 0.00007 -2.59354 D40 1.70695 0.00000 0.00000 0.00006 0.00006 1.70701 D41 1.72283 0.00000 0.00000 0.00007 0.00007 1.72290 D42 -0.25980 0.00000 0.00000 0.00007 0.00007 -0.25973 D43 1.10367 0.00000 0.00000 0.00003 0.00003 1.10369 D44 -1.05443 0.00000 0.00000 0.00003 0.00003 -1.05441 D45 -3.07666 0.00000 0.00000 0.00003 0.00003 -3.07664 D46 -0.46561 0.00000 0.00000 -0.00006 -0.00006 -0.46567 D47 1.43342 0.00000 0.00000 -0.00006 -0.00006 1.43336 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-5.401804D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4054 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0893 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3995 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3961 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0895 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4008 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4086 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5023 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4836 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1059 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1129 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8415 -DE/DX = 0.0 ! ! R16 R(14,15) 1.107 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(17,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7408 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.959 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.2983 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.8764 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.215 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.9085 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.051 -DE/DX = 0.0 ! ! A8 A(3,5,7) 119.9002 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.0479 -DE/DX = 0.0 ! ! A10 A(5,7,8) 119.8289 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.2313 -DE/DX = 0.0 ! ! A12 A(8,7,9) 119.9397 -DE/DX = 0.0 ! ! A13 A(7,9,10) 120.0405 -DE/DX = 0.0 ! ! A14 A(7,9,14) 120.7133 -DE/DX = 0.0 ! ! A15 A(10,9,14) 119.2079 -DE/DX = 0.0 ! ! A16 A(1,10,9) 119.3045 -DE/DX = 0.0 ! ! A17 A(1,10,11) 120.1267 -DE/DX = 0.0 ! ! A18 A(9,10,11) 120.5446 -DE/DX = 0.0 ! ! A19 A(10,11,12) 112.4057 -DE/DX = 0.0 ! ! A20 A(10,11,13) 109.9026 -DE/DX = 0.0 ! ! A21 A(10,11,17) 113.512 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.7537 -DE/DX = 0.0 ! ! A23 A(12,11,17) 107.2464 -DE/DX = 0.0 ! ! A24 A(13,11,17) 108.5821 -DE/DX = 0.0 ! ! A25 A(9,14,15) 112.5725 -DE/DX = 0.0 ! ! A26 A(9,14,16) 113.3237 -DE/DX = 0.0 ! ! A27 A(9,14,18) 108.9226 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9901 -DE/DX = 0.0 ! ! A29 A(15,14,18) 109.7384 -DE/DX = 0.0 ! ! A30 A(16,14,18) 102.8263 -DE/DX = 0.0 ! ! A31 A(11,17,18) 101.7837 -DE/DX = 0.0 ! ! A32 A(11,17,19) 103.2403 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5517 -DE/DX = 0.0 ! ! A34 A(14,18,17) 119.412 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1639 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7505 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.6646 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.2498 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.5262 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) 2.2516 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 0.9742 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) -177.248 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.7167 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.6231 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.1978 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.4624 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.1116 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 0.7612 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.5486 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -179.5785 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -0.0291 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -177.7611 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 179.8437 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 2.1117 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) -0.8344 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) 177.3802 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 176.9317 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) -4.8537 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) -108.4292 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) 15.8338 -DE/DX = 0.0 ! ! D27 D(7,9,14,18) 129.6229 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 73.8201 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -161.9169 -DE/DX = 0.0 ! ! D30 D(10,9,14,18) -48.1278 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) -19.2882 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) 96.9577 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) -141.2325 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 162.5119 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) -81.2422 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 40.5676 -DE/DX = 0.0 ! ! D37 D(10,11,17,18) -23.8318 -DE/DX = 0.0 ! ! D38 D(10,11,17,19) -137.4276 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) -148.603 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) 97.8011 -DE/DX = 0.0 ! ! D41 D(13,11,17,18) 98.7107 -DE/DX = 0.0 ! ! D42 D(13,11,17,19) -14.8852 -DE/DX = 0.0 ! ! D43 D(9,14,18,17) 63.2355 -DE/DX = 0.0 ! ! D44 D(15,14,18,17) -60.4145 -DE/DX = 0.0 ! ! D45 D(16,14,18,17) -176.2798 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -26.6772 -DE/DX = 0.0 ! ! D47 D(19,17,18,14) 82.129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|FHT14|13-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||al t_productopt||0,1|C,1.7102585726,-1.5551013437,0.0275398649|H,1.543887 8388,-2.6306609164,0.0214750617|C,3.0014855422,-1.0533248642,-0.141478 5121|H,3.8361291584,-1.7391206345,-0.2812827653|C,3.2274850125,0.32777 01186,-0.1301220299|H,4.2362849801,0.7160646961,-0.257580483|C,2.15605 93288,1.2069391456,0.0378323397|H,2.3313320536,2.2822314836,0.03197687 44|C,0.8573788695,0.7111922798,0.2110078774|C,0.6278951813,-0.67853197 07,0.2156295877|C,-0.7334643673,-1.2171228769,0.4557770739|H,-0.833260 143,-2.2700577056,0.1327020092|H,-0.9468887054,-1.2343187919,1.5479178 055|C,-0.3100834823,1.6474226005,0.3426297966|H,-0.7177158533,1.676327 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.00000002,-0.00000021,-0.00000006,0.,-0.00000003,-0.00000002,0.0000000 2,0.00000026,-0.00000031,0.00000045,-0.00000046,0.00000030,-0.00000006 ,0.00000044,-0.00000068,0.00000057,0.00000013,0.,-0.00000002,0.0000002 5,0.00000020,-0.00000009,0.00000077,-0.00000020,-0.00000005,-0.0000002 0,-0.00000008,0.00000016,0.00000004,-0.00000017,-0.00000007,0.00000032 ,-0.00000112,-0.00000029,-0.00000094,0.00000182,-0.00000061,-0.0000003 1,0.00000031,0.00000014|||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:20:43 2018.