Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5528. 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 05-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\daexo.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.22583 0.32441 -0.16202 C 2.16036 1.20704 0.02841 C 0.86591 0.71339 0.23124 C 0.63451 -0.67662 0.24114 C 1.7099 -1.55652 0.03643 C 2.99802 -1.05634 -0.16209 H -0.08 2.68673 0.0866 H 4.23196 0.71054 -0.31532 H 2.33753 2.28192 0.01561 C -0.30486 1.64258 0.38391 C -0.7314 -1.19697 0.49006 H 1.54146 -2.63171 0.0382 H 3.82871 -1.74373 -0.31714 H -0.97313 -1.14668 1.57431 O -1.32431 1.2601 -0.5472 O -3.15661 -0.24144 0.46408 S -2.01533 -0.27002 -0.45226 H -0.71744 1.64113 1.41088 H -0.83508 -2.26647 0.22985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4002 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.5025 estimate D2E/DX2 ! ! R8 R(4,5) 1.4045 estimate D2E/DX2 ! ! R9 R(4,11) 1.4827 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0883 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.1087 estimate D2E/DX2 ! ! R14 R(10,15) 1.4327 estimate D2E/DX2 ! ! R15 R(10,18) 1.1068 estimate D2E/DX2 ! ! R16 R(11,14) 1.112 estimate D2E/DX2 ! ! R17 R(11,17) 1.8427 estimate D2E/DX2 ! ! R18 R(11,19) 1.1056 estimate D2E/DX2 ! ! R19 R(15,17) 1.6816 estimate D2E/DX2 ! ! R20 R(16,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9582 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0107 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0303 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1477 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8586 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9934 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0403 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.1364 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.7743 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.42 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9094 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6619 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1834 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0129 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8027 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2461 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.8998 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.854 estimate D2E/DX2 ! ! A19 A(3,10,7) 113.4002 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.8649 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.5794 estimate D2E/DX2 ! ! A22 A(7,10,15) 102.7951 estimate D2E/DX2 ! ! A23 A(7,10,18) 109.0061 estimate D2E/DX2 ! ! A24 A(15,10,18) 109.7218 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.3693 estimate D2E/DX2 ! ! A26 A(4,11,17) 112.3015 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.7291 estimate D2E/DX2 ! ! A28 A(14,11,17) 108.9289 estimate D2E/DX2 ! ! A29 A(14,11,19) 104.6463 estimate D2E/DX2 ! ! A30 A(17,11,19) 107.513 estimate D2E/DX2 ! ! A31 A(10,15,17) 119.9098 estimate D2E/DX2 ! ! A32 A(11,17,15) 101.5528 estimate D2E/DX2 ! ! A33 A(11,17,16) 103.4695 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.7514 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.5683 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2282 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.7418 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.4617 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4236 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6051 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.8865 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0848 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1217 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.5444 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.6746 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2518 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4667 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.4655 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.0166 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.0512 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 13.526 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 127.2841 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -110.8251 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -163.9286 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -50.1705 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 71.7202 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.6121 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.7558 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.312 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.3202 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -77.519 estimate D2E/DX2 ! ! D28 D(3,4,11,17) 44.2364 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 165.868 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 101.3997 estimate D2E/DX2 ! ! D31 D(5,4,11,17) -136.8448 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -15.2132 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1698 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.8016 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.8027 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.1687 estimate D2E/DX2 ! ! D37 D(3,10,15,17) 60.972 estimate D2E/DX2 ! ! D38 D(7,10,15,17) -178.4984 estimate D2E/DX2 ! ! D39 D(18,10,15,17) -62.6378 estimate D2E/DX2 ! ! D40 D(4,11,17,15) -30.2075 estimate D2E/DX2 ! ! D41 D(4,11,17,16) -144.0136 estimate D2E/DX2 ! ! D42 D(14,11,17,15) 92.3657 estimate D2E/DX2 ! ! D43 D(14,11,17,16) -21.4404 estimate D2E/DX2 ! ! D44 D(19,11,17,15) -154.7722 estimate D2E/DX2 ! ! D45 D(19,11,17,16) 91.4217 estimate D2E/DX2 ! ! D46 D(10,15,17,11) -20.8372 estimate D2E/DX2 ! ! D47 D(10,15,17,16) 88.1891 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 3.225829 0.324405 -0.162020 2 6 0 2.160362 1.207041 0.028413 3 6 0 0.865906 0.713385 0.231235 4 6 0 0.634505 -0.676622 0.241143 5 6 0 1.709901 -1.556516 0.036432 6 6 0 2.998019 -1.056335 -0.162092 7 1 0 -0.079998 2.686732 0.086596 8 1 0 4.231958 0.710539 -0.315316 9 1 0 2.337531 2.281921 0.015610 10 6 0 -0.304860 1.642575 0.383906 11 6 0 -0.731399 -1.196973 0.490057 12 1 0 1.541463 -2.631712 0.038197 13 1 0 3.828711 -1.743731 -0.317135 14 1 0 -0.973126 -1.146680 1.574311 15 8 0 -1.324309 1.260100 -0.547197 16 8 0 -3.156611 -0.241435 0.464077 17 16 0 -2.015330 -0.270019 -0.452260 18 1 0 -0.717436 1.641128 1.410880 19 1 0 -0.835077 -2.266474 0.229849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396614 0.000000 3 C 2.423879 1.400160 0.000000 4 C 2.807055 2.433450 1.409171 0.000000 5 C 2.423899 2.800040 2.429553 1.404492 0.000000 6 C 1.399407 2.420916 2.798664 2.427546 1.396009 7 H 4.070736 2.685532 2.193115 3.441882 4.605584 8 H 1.088529 2.157817 3.410137 3.895578 3.409404 9 H 2.156964 1.089458 2.161592 3.421131 3.889467 10 C 3.808067 2.528514 1.502463 2.506285 3.796602 11 C 4.289458 3.788757 2.503565 1.482706 2.508982 12 H 3.408197 3.888336 3.418086 2.164749 1.088311 13 H 2.159795 3.407323 3.887974 3.413700 2.156250 14 H 4.775998 4.212903 2.940363 2.140740 3.119563 15 O 4.661292 3.532290 2.387864 2.865192 4.180954 16 O 6.437990 5.527937 4.140838 3.822519 5.059176 17 S 5.282739 4.455239 3.120220 2.769072 3.971302 18 H 4.444897 3.222013 2.181569 2.927114 4.243348 19 H 4.832926 4.591137 3.431167 2.165047 2.649219 6 7 8 9 10 6 C 0.000000 7 H 4.852482 0.000000 8 H 2.160539 4.760235 0.000000 9 H 3.407606 2.452215 2.483467 0.000000 10 C 4.300144 1.108702 4.684050 2.743471 0.000000 11 C 3.788619 3.958569 5.377931 4.663275 2.873367 12 H 2.154874 5.560335 4.305157 4.977753 4.668828 13 H 1.089312 5.921994 2.487178 4.305835 5.389335 14 H 4.335118 4.207852 5.840621 5.014509 3.105413 15 O 4.919014 1.996317 5.588192 3.843168 1.432661 16 O 6.239841 4.264059 7.490304 6.062511 3.418831 17 S 5.082928 3.574668 6.325255 5.067415 2.698684 18 H 4.853365 1.803703 5.323744 3.419096 1.106750 19 H 4.038648 5.012476 5.902089 5.549706 3.947851 11 12 13 14 15 11 C 0.000000 12 H 2.725538 0.000000 13 H 4.663165 2.479168 0.000000 14 H 1.112011 3.299716 5.195351 0.000000 15 O 2.732150 4.868422 5.969049 3.227494 0.000000 16 O 2.606795 5.288355 7.187622 2.611455 2.575774 17 S 1.842738 4.297548 6.028507 2.441662 1.681603 18 H 2.983777 5.024345 5.925433 2.804275 2.085076 19 H 1.105572 2.412068 4.724761 1.755156 3.644156 16 17 18 19 16 O 0.000000 17 S 1.463903 0.000000 18 H 3.223361 2.967878 0.000000 19 H 3.089525 2.417458 4.083874 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 3.162058 0.438619 -0.139696 2 6 0 2.066219 1.278090 0.072329 3 6 0 0.787671 0.734807 0.247282 4 6 0 0.603031 -0.661642 0.207237 5 6 0 1.708802 -1.497547 -0.018880 6 6 0 2.980766 -0.948106 -0.189365 7 1 0 -0.222940 2.679372 0.163127 8 1 0 4.155709 0.863172 -0.271250 9 1 0 2.207266 2.358071 0.098142 10 6 0 -0.414701 1.618584 0.422309 11 6 0 -0.746352 -1.235575 0.426741 12 1 0 1.576570 -2.577168 -0.055664 13 1 0 3.835159 -1.601621 -0.361212 14 1 0 -0.997313 -1.231146 1.510054 15 8 0 -1.414100 1.234996 -0.529836 16 8 0 -3.202050 -0.361068 0.413790 17 16 0 -2.053985 -0.319680 -0.493539 18 1 0 -0.834266 1.567634 1.445180 19 1 0 -0.812197 -2.298229 0.128881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186178 0.6905573 0.5684825 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 341.0667046524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788705911673E-01 A.U. after 21 cycles NFock= 20 Conv=0.81D-08 -V/T= 0.9977 ********************************************************************** 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 -1.11230 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04478 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12338 0.13329 0.15698 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 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167084 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102353 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907025 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206674 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110838 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845720 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848978 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850884 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018016 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611401 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846066 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853985 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.792097 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562163 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699598 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779397 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863609 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.810686 Mulliken charges: 1 1 C -0.167084 2 C -0.123429 3 C -0.102353 4 C 0.092975 5 C -0.206674 6 C -0.110838 7 H 0.154280 8 H 0.151022 9 H 0.149116 10 C -0.018016 11 C -0.611401 12 H 0.153934 13 H 0.146015 14 H 0.207903 15 O -0.562163 16 O -0.699598 17 S 1.220603 18 H 0.136391 19 H 0.189314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016062 2 C 0.025687 3 C -0.102353 4 C 0.092975 5 C -0.052740 6 C 0.035177 10 C 0.272656 11 C -0.214184 15 O -0.562163 16 O -0.699598 17 S 1.220603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0874 Y= -0.8261 Z= -0.6320 Tot= 4.2177 N-N= 3.410667046524D+02 E-N=-6.103375765874D+02 KE=-3.436848182420D+01 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 0.000015401 0.000018398 0.000132168 2 6 -0.000020179 -0.000011756 0.000078859 3 6 0.000014287 -0.000008771 -0.000042114 4 6 0.000000150 -0.000016483 -0.000087000 5 6 0.000050584 0.000018513 -0.000052622 6 6 0.000012188 0.000021677 0.000066921 7 1 -0.000001382 -0.000003741 -0.000010360 8 1 -0.000014684 -0.000003713 0.000021712 9 1 -0.000005315 -0.000005005 0.000010967 10 6 -0.000015695 -0.000020962 -0.000098461 11 6 -0.000020702 -0.000081343 -0.000143479 12 1 0.000007331 0.000006313 -0.000009023 13 1 -0.000001101 0.000003836 0.000009321 14 1 0.000011026 -0.000020277 -0.000056876 15 8 -0.000003854 -0.000076696 -0.000147850 16 8 0.000232233 0.000129387 0.000186582 17 16 -0.000261702 0.000007685 0.000171130 18 1 -0.000002803 0.000001244 -0.000011749 19 1 0.000004218 0.000041695 -0.000018123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261702 RMS 0.000075141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321786 RMS 0.000099515 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 -- first step. ITU= 0 Eigenvalues --- 0.00800 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10011 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35009 0.36471 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46127 Eigenvalues --- 0.89990 RFO step: Lambda=-4.16487754D-05 EMin= 7.99516833D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01068837 RMS(Int)= 0.00007089 Iteration 2 RMS(Cart)= 0.00008645 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R4 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R5 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R6 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66324 R7 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R8 2.65410 0.00003 0.00000 0.00017 0.00017 2.65427 R9 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R10 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63806 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R13 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R14 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R15 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R16 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10121 R17 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48218 R18 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R19 3.17777 -0.00007 0.00000 -0.00047 -0.00047 3.17730 R20 2.76638 -0.00006 0.00000 -0.00007 -0.00007 2.76631 A1 2.09367 0.00000 0.00000 -0.00019 -0.00019 2.09347 A2 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A3 2.09492 0.00001 0.00000 0.00011 0.00011 2.09504 A4 2.09697 0.00001 0.00000 0.00027 0.00026 2.09724 A5 2.09193 0.00000 0.00000 -0.00009 -0.00009 2.09184 A6 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A7 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A8 2.11423 -0.00007 0.00000 -0.00133 -0.00131 2.11292 A9 2.07300 0.00003 0.00000 0.00132 0.00130 2.07430 A10 2.08427 -0.00003 0.00000 -0.00055 -0.00055 2.08372 A11 2.09281 -0.00018 0.00000 0.00123 0.00120 2.09401 A12 2.10595 0.00020 0.00000 -0.00078 -0.00077 2.10518 A13 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09794 A14 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A15 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A16 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A17 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A18 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A19 1.97921 -0.00004 0.00000 -0.00042 -0.00040 1.97880 A20 1.90005 0.00028 0.00000 0.00157 0.00155 1.90160 A21 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96466 A22 1.79411 -0.00001 0.00000 0.00042 0.00043 1.79455 A23 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A24 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91388 A25 1.92631 -0.00018 0.00000 -0.00176 -0.00175 1.92455 A26 1.96003 0.00022 0.00000 0.00347 0.00343 1.96346 A27 1.96749 0.00006 0.00000 0.00021 0.00021 1.96771 A28 1.90117 -0.00014 0.00000 -0.00204 -0.00203 1.89913 A29 1.82642 0.00003 0.00000 -0.00058 -0.00059 1.82583 A30 1.87646 -0.00001 0.00000 0.00038 0.00039 1.87685 A31 2.09282 -0.00024 0.00000 -0.00131 -0.00135 2.09147 A32 1.77243 0.00009 0.00000 0.00075 0.00069 1.77312 A33 1.80588 -0.00020 0.00000 -0.00149 -0.00148 1.80441 A34 1.91552 -0.00007 0.00000 -0.00209 -0.00208 1.91344 D1 0.00992 0.00007 0.00000 0.00298 0.00298 0.01290 D2 -3.12812 0.00002 0.00000 0.00083 0.00083 -3.12729 D3 -3.13709 0.00004 0.00000 0.00177 0.00177 -3.13532 D4 0.00806 -0.00001 0.00000 -0.00039 -0.00039 0.00767 D5 -0.00739 -0.00004 0.00000 -0.00189 -0.00189 -0.00928 D6 3.13470 -0.00002 0.00000 -0.00076 -0.00077 3.13393 D7 3.13961 -0.00001 0.00000 -0.00067 -0.00067 3.13894 D8 -0.00148 0.00001 0.00000 0.00045 0.00045 -0.00103 D9 -0.00212 -0.00002 0.00000 -0.00045 -0.00045 -0.00257 D10 -3.09873 -0.00006 0.00000 -0.00256 -0.00256 -3.10129 D11 3.13591 0.00003 0.00000 0.00171 0.00171 3.13762 D12 0.03930 -0.00001 0.00000 -0.00041 -0.00040 0.03890 D13 -0.00815 -0.00006 0.00000 -0.00315 -0.00315 -0.01130 D14 3.11481 -0.00016 0.00000 -0.00978 -0.00978 3.10503 D15 3.08952 -0.00002 0.00000 -0.00115 -0.00116 3.08837 D16 -0.07071 -0.00012 0.00000 -0.00778 -0.00779 -0.07849 D17 0.23607 0.00003 0.00000 0.01026 0.01026 0.24633 D18 2.22153 0.00017 0.00000 0.01152 0.01153 2.23305 D19 -1.93426 0.00009 0.00000 0.01105 0.01105 -1.92322 D20 -2.86109 -0.00001 0.00000 0.00820 0.00820 -2.85289 D21 -0.87564 0.00012 0.00000 0.00946 0.00947 -0.86617 D22 1.25175 0.00005 0.00000 0.00899 0.00899 1.26074 D23 0.01068 0.00009 0.00000 0.00425 0.00425 0.01493 D24 -3.13733 0.00000 0.00000 -0.00046 -0.00046 -3.13779 D25 -3.11213 0.00019 0.00000 0.01090 0.01090 -3.10123 D26 0.02304 0.00010 0.00000 0.00619 0.00619 0.02923 D27 -1.35296 0.00001 0.00000 -0.00499 -0.00499 -1.35795 D28 0.77207 -0.00014 0.00000 -0.00646 -0.00648 0.76560 D29 2.89494 0.00006 0.00000 -0.00323 -0.00324 2.89171 D30 1.76976 -0.00009 0.00000 -0.01170 -0.01170 1.75806 D31 -2.38839 -0.00024 0.00000 -0.01317 -0.01319 -2.40158 D32 -0.26552 -0.00004 0.00000 -0.00994 -0.00995 -0.27547 D33 -0.00296 -0.00004 0.00000 -0.00175 -0.00175 -0.00471 D34 3.13813 -0.00006 0.00000 -0.00287 -0.00287 3.13525 D35 -3.13815 0.00005 0.00000 0.00295 0.00295 -3.13520 D36 0.00294 0.00003 0.00000 0.00183 0.00183 0.00477 D37 1.06416 -0.00002 0.00000 0.00589 0.00588 1.07004 D38 -3.11538 0.00005 0.00000 0.00637 0.00636 -3.10902 D39 -1.09324 0.00000 0.00000 0.00586 0.00586 -1.08738 D40 -0.52722 0.00021 0.00000 0.01712 0.01712 -0.51010 D41 -2.51351 0.00031 0.00000 0.01960 0.01961 -2.49391 D42 1.61209 0.00003 0.00000 0.01576 0.01575 1.62783 D43 -0.37420 0.00013 0.00000 0.01824 0.01824 -0.35597 D44 -2.70128 -0.00001 0.00000 0.01427 0.01427 -2.68701 D45 1.59561 0.00009 0.00000 0.01676 0.01676 1.61237 D46 -0.36368 -0.00012 0.00000 -0.01671 -0.01670 -0.38038 D47 1.53919 -0.00032 0.00000 -0.01874 -0.01875 1.52044 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.064231 0.001800 NO RMS Displacement 0.010685 0.001200 NO Predicted change in Energy=-2.098396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.226833 0.324869 -0.153411 2 6 0 2.159784 1.206754 0.030807 3 6 0 0.864260 0.712639 0.225183 4 6 0 0.632966 -0.677557 0.232342 5 6 0 1.709632 -1.556479 0.029520 6 6 0 2.998994 -1.055766 -0.159277 7 1 0 -0.080602 2.685345 0.070923 8 1 0 4.233954 0.711517 -0.298483 9 1 0 2.336859 2.281678 0.021756 10 6 0 -0.305969 1.642966 0.374029 11 6 0 -0.731660 -1.200404 0.484590 12 1 0 1.541825 -2.631764 0.029543 13 1 0 3.830788 -1.742740 -0.310180 14 1 0 -0.965953 -1.157457 1.570692 15 8 0 -1.328286 1.256596 -0.552132 16 8 0 -3.148888 -0.228746 0.498067 17 16 0 -2.025548 -0.269226 -0.439683 18 1 0 -0.716928 1.647502 1.401625 19 1 0 -0.836024 -2.268398 0.218777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396514 0.000000 3 C 2.423932 1.400112 0.000000 4 C 2.807456 2.433601 1.409324 0.000000 5 C 2.423806 2.799660 2.429369 1.404581 0.000000 6 C 1.399321 2.420620 2.798599 2.427858 1.395999 7 H 4.069557 2.684617 2.192745 3.441562 4.604316 8 H 1.088502 2.157747 3.410141 3.895948 3.409339 9 H 2.156812 1.089449 2.161438 3.421209 3.889078 10 C 3.807395 2.527453 1.502365 2.507290 3.797076 11 C 4.289892 3.789561 2.504793 1.482971 2.508742 12 H 3.407991 3.887942 3.417953 2.164735 1.088300 13 H 2.159710 3.407057 3.887903 3.413943 2.156245 14 H 4.769619 4.210815 2.942335 2.139632 3.113388 15 O 4.666497 3.536797 2.389009 2.864063 4.180987 16 O 6.432785 5.519147 4.131105 3.817651 5.058421 17 S 5.293619 4.462833 3.123635 2.772372 3.978534 18 H 4.440804 3.216967 2.181316 2.931780 4.246923 19 H 4.834290 4.592045 3.431850 2.165385 2.650096 6 7 8 9 10 6 C 0.000000 7 H 4.851064 0.000000 8 H 2.160508 4.758976 0.000000 9 H 3.407306 2.451425 2.483330 0.000000 10 C 4.300041 1.108700 4.683030 2.741640 0.000000 11 C 3.788571 3.961570 5.378287 4.664217 2.877184 12 H 2.154707 5.559283 4.304961 4.977354 4.669725 13 H 1.089305 5.920485 2.487178 4.305571 5.389240 14 H 4.327116 4.219037 5.833173 5.013524 3.116079 15 O 4.922063 1.996556 5.594637 3.848822 1.432546 16 O 6.237990 4.253088 7.484981 6.051655 3.406007 17 S 5.093456 3.573937 6.337441 5.074508 2.697325 18 H 4.853056 1.803551 5.317675 3.410548 1.106735 19 H 4.039897 5.013192 5.903569 5.550604 3.950169 11 12 13 14 15 11 C 0.000000 12 H 2.724811 0.000000 13 H 4.662802 2.478937 0.000000 14 H 1.111915 3.292062 5.185457 0.000000 15 O 2.732691 4.867774 5.972487 3.235014 0.000000 16 O 2.605243 5.291200 7.187581 2.603504 2.573665 17 S 1.842692 4.304406 6.040255 2.439939 1.681354 18 H 2.991945 5.029581 5.925010 2.821061 2.084162 19 H 1.105514 2.412884 4.726018 1.754636 3.641731 16 17 18 19 16 O 0.000000 17 S 1.463867 0.000000 18 H 3.201742 2.962557 0.000000 19 H 3.096373 2.417690 4.092381 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 3.164529 0.441654 -0.126321 2 6 0 2.065870 1.279183 0.077994 3 6 0 0.786492 0.734214 0.240822 4 6 0 0.603475 -0.662450 0.195800 5 6 0 1.711816 -1.496018 -0.026900 6 6 0 2.984756 -0.944872 -0.183981 7 1 0 -0.224706 2.677625 0.147208 8 1 0 4.158955 0.867614 -0.246781 9 1 0 2.205651 2.359175 0.109275 10 6 0 -0.416629 1.617862 0.410429 11 6 0 -0.744508 -1.240575 0.414698 12 1 0 1.581395 -2.575726 -0.067116 13 1 0 3.841243 -1.597006 -0.350529 14 1 0 -0.990310 -1.244941 1.499095 15 8 0 -1.416218 1.230343 -0.539749 16 8 0 -3.193988 -0.353543 0.437283 17 16 0 -2.061187 -0.321568 -0.489348 18 1 0 -0.837105 1.571184 1.433113 19 1 0 -0.809290 -2.301226 0.109764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215017 0.6898845 0.5680326 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 341.0681411099 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\dr1615\Y3 Comp labs\exercise 3 try 2\daexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000226 -0.000291 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789044130530E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000042891 0.000008045 -0.000076921 2 6 0.000005453 0.000054957 0.000169196 3 6 -0.000137400 -0.000202572 -0.000144690 4 6 -0.000008900 0.000091666 0.000120731 5 6 0.000007312 0.000000334 0.000253799 6 6 0.000009247 -0.000026021 0.000019253 7 1 -0.000016969 -0.000000247 -0.000048224 8 1 0.000002705 -0.000001424 0.000040944 9 1 -0.000000300 0.000011929 -0.000030205 10 6 -0.000082676 0.000020515 0.000044382 11 6 0.000050947 0.000024576 -0.000379944 12 1 -0.000017950 -0.000002249 -0.000120173 13 1 -0.000008249 -0.000003638 -0.000024040 14 1 0.000014116 -0.000016052 0.000130056 15 8 0.000102804 -0.000150141 -0.000304365 16 8 -0.000064018 0.000057089 0.000246712 17 16 0.000026706 0.000046228 0.000128456 18 1 0.000031327 0.000026163 0.000099074 19 1 0.000042954 0.000060840 -0.000124043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379944 RMS 0.000106761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208748 RMS 0.000069075 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= -3.38D-05 DEPred=-2.10D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 5.0454D-01 1.8974D-01 Trust test= 1.61D+00 RLast= 6.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07010 Eigenvalues --- 0.07516 0.10064 0.11099 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33513 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36486 0.39017 0.40416 Eigenvalues --- 0.41668 0.44339 0.45369 0.45860 0.46142 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.39147002D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66976 -1.66976 Iteration 1 RMS(Cart)= 0.02680512 RMS(Int)= 0.00046421 Iteration 2 RMS(Cart)= 0.00054728 RMS(Int)= 0.00011062 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63902 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R4 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R5 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R6 2.66324 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R8 2.65427 -0.00002 0.00028 -0.00010 0.00017 2.65444 R9 2.80241 -0.00016 0.00084 -0.00060 0.00023 2.80263 R10 2.63806 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R11 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R12 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R13 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R14 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70678 R15 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R16 2.10121 0.00012 -0.00030 0.00117 0.00087 2.10208 R17 3.48218 -0.00013 -0.00014 -0.00084 -0.00105 3.48113 R18 2.08912 -0.00003 -0.00018 -0.00017 -0.00036 2.08876 R19 3.17730 -0.00008 -0.00078 -0.00090 -0.00170 3.17560 R20 2.76631 0.00021 -0.00011 0.00068 0.00056 2.76687 A1 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A2 2.09465 0.00001 0.00012 0.00014 0.00025 2.09491 A3 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A4 2.09724 -0.00001 0.00044 0.00030 0.00068 2.09792 A5 2.09184 0.00000 -0.00015 -0.00023 -0.00036 2.09148 A6 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A7 2.09518 0.00000 0.00015 -0.00019 -0.00002 2.09516 A8 2.11292 -0.00005 -0.00219 -0.00174 -0.00374 2.10918 A9 2.07430 0.00005 0.00217 0.00188 0.00382 2.07813 A10 2.08372 0.00005 -0.00092 -0.00010 -0.00100 2.08272 A11 2.09401 -0.00009 0.00200 0.00259 0.00432 2.09833 A12 2.10518 0.00003 -0.00129 -0.00243 -0.00353 2.10164 A13 2.09794 -0.00001 0.00058 0.00049 0.00102 2.09896 A14 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A15 2.09071 0.00000 -0.00041 -0.00019 -0.00058 2.09013 A16 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A17 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A18 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A19 1.97880 -0.00001 -0.00067 -0.00084 -0.00141 1.97740 A20 1.90160 0.00008 0.00258 -0.00051 0.00187 1.90346 A21 1.96466 -0.00004 -0.00036 0.00044 0.00006 1.96472 A22 1.79455 -0.00002 0.00072 -0.00122 -0.00041 1.79413 A23 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A24 1.91388 0.00000 -0.00187 0.00209 0.00027 1.91415 A25 1.92455 -0.00015 -0.00293 -0.00170 -0.00451 1.92004 A26 1.96346 0.00018 0.00573 0.00483 0.01016 1.97363 A27 1.96771 -0.00001 0.00036 -0.00226 -0.00181 1.96589 A28 1.89913 -0.00006 -0.00339 -0.00066 -0.00399 1.89515 A29 1.82583 0.00006 -0.00098 0.00079 -0.00025 1.82559 A30 1.87685 -0.00004 0.00065 -0.00127 -0.00044 1.87640 A31 2.09147 -0.00015 -0.00225 -0.00160 -0.00426 2.08721 A32 1.77312 0.00003 0.00115 0.00115 0.00165 1.77477 A33 1.80441 -0.00007 -0.00247 0.00007 -0.00229 1.80212 A34 1.91344 0.00002 -0.00347 0.00002 -0.00333 1.91012 D1 0.01290 -0.00001 0.00498 -0.00310 0.00189 0.01480 D2 -3.12729 0.00002 0.00138 0.00274 0.00414 -3.12315 D3 -3.13532 0.00000 0.00295 -0.00190 0.00105 -3.13427 D4 0.00767 0.00002 -0.00065 0.00394 0.00330 0.01097 D5 -0.00928 -0.00001 -0.00316 -0.00070 -0.00386 -0.01315 D6 3.13393 -0.00002 -0.00128 -0.00270 -0.00399 3.12994 D7 3.13894 -0.00002 -0.00112 -0.00190 -0.00302 3.13592 D8 -0.00103 -0.00003 0.00076 -0.00390 -0.00315 -0.00417 D9 -0.00257 0.00003 -0.00075 0.00469 0.00395 0.00137 D10 -3.10129 0.00001 -0.00427 0.00622 0.00199 -3.09930 D11 3.13762 0.00000 0.00285 -0.00116 0.00169 3.13932 D12 0.03890 -0.00001 -0.00067 0.00038 -0.00026 0.03864 D13 -0.01130 -0.00003 -0.00527 -0.00248 -0.00776 -0.01906 D14 3.10503 -0.00003 -0.01634 0.00025 -0.01609 3.08894 D15 3.08837 -0.00002 -0.00193 -0.00406 -0.00602 3.08234 D16 -0.07849 -0.00002 -0.01300 -0.00133 -0.01436 -0.09285 D17 0.24633 0.00005 0.01713 0.00698 0.02412 0.27045 D18 2.23305 0.00006 0.01925 0.00469 0.02397 2.25703 D19 -1.92322 0.00008 0.01844 0.00727 0.02566 -1.89755 D20 -2.85289 0.00003 0.01370 0.00854 0.02227 -2.83062 D21 -0.86617 0.00004 0.01581 0.00625 0.02213 -0.84404 D22 1.26074 0.00007 0.01501 0.00883 0.02382 1.28456 D23 0.01493 0.00001 0.00710 -0.00130 0.00582 0.02075 D24 -3.13779 0.00007 -0.00077 0.00882 0.00807 -3.12973 D25 -3.10123 0.00002 0.01820 -0.00413 0.01405 -3.08718 D26 0.02923 0.00007 0.01033 0.00600 0.01630 0.04553 D27 -1.35795 -0.00005 -0.00832 -0.01557 -0.02389 -1.38184 D28 0.76560 -0.00011 -0.01081 -0.01430 -0.02525 0.74034 D29 2.89171 -0.00003 -0.00541 -0.01404 -0.01954 2.87217 D30 1.75806 -0.00005 -0.01953 -0.01277 -0.03228 1.72579 D31 -2.40158 -0.00011 -0.02202 -0.01151 -0.03364 -2.43522 D32 -0.27547 -0.00003 -0.01661 -0.01124 -0.02792 -0.30339 D33 -0.00471 0.00001 -0.00292 0.00290 -0.00003 -0.00475 D34 3.13525 0.00002 -0.00480 0.00491 0.00010 3.13535 D35 -3.13520 -0.00005 0.00493 -0.00720 -0.00228 -3.13747 D36 0.00477 -0.00003 0.00305 -0.00519 -0.00215 0.00262 D37 1.07004 0.00002 0.00981 0.00871 0.01837 1.08841 D38 -3.10902 0.00002 0.01062 0.00685 0.01739 -3.09164 D39 -1.08738 0.00002 0.00978 0.00715 0.01689 -1.07048 D40 -0.51010 0.00017 0.02858 0.02354 0.05214 -0.45796 D41 -2.49391 0.00016 0.03274 0.02309 0.05591 -2.43800 D42 1.62783 0.00006 0.02629 0.02414 0.05034 1.67818 D43 -0.35597 0.00004 0.03045 0.02369 0.05411 -0.30186 D44 -2.68701 0.00009 0.02383 0.02410 0.04791 -2.63911 D45 1.61237 0.00007 0.02798 0.02365 0.05167 1.66404 D46 -0.38038 -0.00015 -0.02789 -0.02171 -0.04954 -0.42992 D47 1.52044 -0.00020 -0.03130 -0.02111 -0.05248 1.46796 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158833 0.001800 NO RMS Displacement 0.026780 0.001200 NO Predicted change in Energy=-3.904503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228066 0.326120 -0.134076 2 6 0 2.157926 1.206276 0.040156 3 6 0 0.859985 0.711062 0.215635 4 6 0 0.629649 -0.679330 0.218594 5 6 0 1.709218 -1.556058 0.021175 6 6 0 3.000484 -1.054371 -0.151113 7 1 0 -0.081549 2.681283 0.028978 8 1 0 4.236833 0.713957 -0.263419 9 1 0 2.334210 2.281402 0.035958 10 6 0 -0.308998 1.644763 0.350223 11 6 0 -0.732140 -1.209965 0.470619 12 1 0 1.541626 -2.631334 0.010413 13 1 0 3.833710 -1.740486 -0.297907 14 1 0 -0.951247 -1.193623 1.561079 15 8 0 -1.334176 1.246034 -0.567221 16 8 0 -3.125866 -0.194274 0.582117 17 16 0 -2.048666 -0.266492 -0.406925 18 1 0 -0.717850 1.668223 1.378759 19 1 0 -0.835177 -2.271858 0.181640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396507 0.000000 3 C 2.424518 1.400243 0.000000 4 C 2.808395 2.433717 1.409344 0.000000 5 C 2.423551 2.798604 2.428753 1.404669 0.000000 6 C 1.399228 2.420127 2.798748 2.428621 1.395974 7 H 4.065333 2.681607 2.191597 3.440272 4.600213 8 H 1.088465 2.157867 3.410660 3.896840 3.409223 9 H 2.156622 1.089491 2.161386 3.421230 3.888050 10 C 3.805810 2.524703 1.502143 2.509939 3.798253 11 C 4.290506 3.791569 2.508031 1.483091 2.506393 12 H 3.407563 3.886895 3.417361 2.164570 1.088311 13 H 2.159746 3.406750 3.888039 3.414504 2.156222 14 H 4.759184 4.211849 2.952728 2.136819 3.095276 15 O 4.674175 3.544752 2.390272 2.860269 4.178537 16 O 6.415310 5.493061 4.103773 3.804119 5.054419 17 S 5.316911 4.479324 3.131045 2.781201 3.995990 18 H 4.433979 3.205517 2.181417 2.944952 4.257896 19 H 4.833127 4.590872 3.431114 2.164077 2.648031 6 7 8 9 10 6 C 0.000000 7 H 4.846284 0.000000 8 H 2.160591 4.754397 0.000000 9 H 3.406802 2.448641 2.483241 0.000000 10 C 4.299923 1.108740 4.680549 2.736900 0.000000 11 C 3.787247 3.969902 5.378752 4.667019 2.888428 12 H 2.154337 5.555082 4.304659 4.976325 4.671754 13 H 1.089297 5.915078 2.487567 4.305293 5.389064 14 H 4.308964 4.256595 5.820982 5.019563 3.151998 15 O 4.924864 1.996113 5.604600 3.859128 1.432368 16 O 6.229732 4.224057 7.466536 6.019941 3.372029 17 S 5.116650 3.570566 6.363126 5.088960 2.693068 18 H 4.855825 1.803629 5.306247 3.390305 1.107067 19 H 4.037982 5.012471 5.902411 5.549632 3.955403 11 12 13 14 15 11 C 0.000000 12 H 2.720679 0.000000 13 H 4.660372 2.478370 0.000000 14 H 1.112375 3.268944 5.162432 0.000000 15 O 2.733402 4.861880 5.974854 3.260095 0.000000 16 O 2.602688 5.296376 7.183378 2.585737 2.570140 17 S 1.842136 4.319357 6.065220 2.436583 1.680454 18 H 3.018094 5.046167 5.928508 2.877130 2.084452 19 H 1.105325 2.409925 4.723434 1.754684 3.631165 16 17 18 19 16 O 0.000000 17 S 1.464165 0.000000 18 H 3.146757 2.950062 0.000000 19 H 3.118332 2.416704 4.119600 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 3.168261 0.449687 -0.097224 2 6 0 2.063387 1.282053 0.094219 3 6 0 0.782512 0.732626 0.229017 4 6 0 0.604517 -0.664328 0.173450 5 6 0 1.719024 -1.491997 -0.040871 6 6 0 2.992940 -0.936481 -0.172335 7 1 0 -0.229476 2.672622 0.104940 8 1 0 4.163549 0.879372 -0.194840 9 1 0 2.199227 2.362263 0.135249 10 6 0 -0.422552 1.616394 0.381363 11 6 0 -0.739950 -1.254542 0.382295 12 1 0 1.592095 -2.571437 -0.096713 13 1 0 3.853405 -1.584940 -0.332551 14 1 0 -0.975526 -1.289918 1.468863 15 8 0 -1.418438 1.217083 -0.567553 16 8 0 -3.171500 -0.333210 0.494983 17 16 0 -2.077921 -0.325995 -0.478575 18 1 0 -0.847076 1.583595 1.403273 19 1 0 -0.798790 -2.307111 0.050061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255121 0.6888856 0.5675382 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 341.0977146567 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\dr1615\Y3 Comp labs\exercise 3 try 2\daexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000466 -0.000520 -0.000746 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789506938501E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.000033802 0.000050811 -0.000078115 2 6 0.000100095 0.000023684 -0.000149164 3 6 -0.000140230 -0.000373668 -0.000139939 4 6 0.000028075 0.000449113 0.000295858 5 6 0.000087791 -0.000116505 0.000035210 6 6 -0.000012970 -0.000057500 -0.000023311 7 1 -0.000006972 0.000069752 -0.000020077 8 1 -0.000004604 -0.000000077 0.000030384 9 1 0.000021721 -0.000003420 0.000042738 10 6 -0.000092198 0.000207779 0.000320629 11 6 -0.000118374 0.000088783 -0.000288923 12 1 0.000016407 -0.000027175 0.000039117 13 1 -0.000007909 0.000002087 0.000011957 14 1 0.000018753 -0.000016406 0.000247101 15 8 0.000131327 -0.000289897 -0.000332329 16 8 -0.000404295 -0.000061197 0.000284289 17 16 0.000376517 0.000105533 -0.000036243 18 1 0.000041241 -0.000009819 0.000025737 19 1 -0.000000571 -0.000041881 -0.000264919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449113 RMS 0.000165397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486463 RMS 0.000087731 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= -4.63D-05 DEPred=-3.90D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3507D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33559 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36574 0.38991 0.40427 Eigenvalues --- 0.41665 0.44436 0.45407 0.45869 0.46143 Eigenvalues --- 0.90833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97187343D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35713 -0.58853 0.23139 Iteration 1 RMS(Cart)= 0.01030702 RMS(Int)= 0.00007556 Iteration 2 RMS(Cart)= 0.00008378 RMS(Int)= 0.00003315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R2 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R4 2.64608 0.00013 0.00011 0.00026 0.00036 2.64644 R5 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R7 2.83864 0.00011 -0.00011 0.00027 0.00018 2.83882 R8 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R9 2.80263 0.00000 -0.00004 0.00064 0.00060 2.80324 R10 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R11 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R12 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R13 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R14 2.70678 0.00016 -0.00007 0.00023 0.00018 2.70696 R15 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R16 2.10208 0.00024 0.00035 0.00067 0.00103 2.10311 R17 3.48113 -0.00016 -0.00036 -0.00057 -0.00095 3.48018 R18 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 R19 3.17560 -0.00005 -0.00050 -0.00042 -0.00093 3.17467 R20 2.76687 0.00049 0.00022 0.00056 0.00077 2.76764 A1 2.09289 0.00001 -0.00016 0.00003 -0.00013 2.09276 A2 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A3 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A4 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A5 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A6 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A7 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A8 2.10918 0.00000 -0.00103 -0.00046 -0.00143 2.10775 A9 2.07813 0.00003 0.00107 0.00055 0.00156 2.07968 A10 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A11 2.09833 0.00008 0.00127 0.00137 0.00256 2.10089 A12 2.10164 -0.00014 -0.00108 -0.00121 -0.00223 2.09941 A13 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A14 2.09407 0.00002 -0.00012 0.00007 -0.00004 2.09403 A15 2.09013 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A16 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A17 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A18 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A19 1.97740 0.00004 -0.00041 0.00030 -0.00008 1.97731 A20 1.90346 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A21 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A22 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A23 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A24 1.91415 0.00010 0.00036 0.00038 0.00074 1.91489 A25 1.92004 -0.00003 -0.00121 -0.00020 -0.00137 1.91867 A26 1.97363 0.00001 0.00283 0.00145 0.00416 1.97778 A27 1.96589 -0.00003 -0.00070 -0.00104 -0.00170 1.96419 A28 1.89515 0.00006 -0.00095 0.00033 -0.00060 1.89455 A29 1.82559 0.00008 0.00005 0.00095 0.00098 1.82657 A30 1.87640 -0.00007 -0.00025 -0.00151 -0.00170 1.87470 A31 2.08721 0.00007 -0.00121 -0.00038 -0.00171 2.08550 A32 1.77477 -0.00003 0.00043 0.00046 0.00069 1.77546 A33 1.80212 0.00007 -0.00047 0.00046 0.00002 1.80214 A34 1.91012 0.00013 -0.00071 0.00118 0.00051 1.91063 D1 0.01480 -0.00001 -0.00001 0.00107 0.00106 0.01586 D2 -3.12315 -0.00004 0.00129 -0.00261 -0.00131 -3.12447 D3 -3.13427 0.00003 -0.00003 0.00255 0.00251 -3.13176 D4 0.01097 -0.00001 0.00127 -0.00113 0.00014 0.01110 D5 -0.01315 0.00002 -0.00094 0.00063 -0.00032 -0.01346 D6 3.12994 0.00002 -0.00125 0.00148 0.00023 3.13017 D7 3.13592 -0.00001 -0.00092 -0.00085 -0.00177 3.13416 D8 -0.00417 -0.00002 -0.00123 0.00001 -0.00122 -0.00539 D9 0.00137 -0.00002 0.00151 -0.00204 -0.00053 0.00084 D10 -3.09930 -0.00001 0.00130 -0.00213 -0.00082 -3.10012 D11 3.13932 0.00001 0.00021 0.00164 0.00185 3.14117 D12 0.03864 0.00002 0.00000 0.00155 0.00156 0.04020 D13 -0.01906 0.00004 -0.00204 0.00132 -0.00073 -0.01979 D14 3.08894 0.00011 -0.00348 0.00308 -0.00040 3.08854 D15 3.08234 0.00003 -0.00188 0.00138 -0.00052 3.08183 D16 -0.09285 0.00010 -0.00333 0.00315 -0.00018 -0.09303 D17 0.27045 0.00003 0.00624 0.00007 0.00631 0.27676 D18 2.25703 -0.00002 0.00589 -0.00020 0.00570 2.26273 D19 -1.89755 -0.00001 0.00661 -0.00050 0.00610 -1.89145 D20 -2.83062 0.00004 0.00606 0.00000 0.00606 -2.82456 D21 -0.84404 -0.00001 0.00571 -0.00028 0.00545 -0.83859 D22 1.28456 0.00000 0.00643 -0.00057 0.00585 1.29042 D23 0.02075 -0.00003 0.00109 0.00038 0.00148 0.02223 D24 -3.12973 -0.00001 0.00299 -0.00280 0.00019 -3.12953 D25 -3.08718 -0.00011 0.00250 -0.00144 0.00105 -3.08613 D26 0.04553 -0.00009 0.00439 -0.00462 -0.00023 0.04530 D27 -1.38184 -0.00009 -0.00738 -0.00868 -0.01605 -1.39789 D28 0.74034 -0.00004 -0.00752 -0.00739 -0.01495 0.72539 D29 2.87217 -0.00016 -0.00623 -0.00910 -0.01536 2.85681 D30 1.72579 -0.00002 -0.00882 -0.00687 -0.01568 1.71011 D31 -2.43522 0.00004 -0.00896 -0.00559 -0.01458 -2.44979 D32 -0.30339 -0.00008 -0.00767 -0.00729 -0.01498 -0.31837 D33 -0.00475 0.00000 0.00039 -0.00135 -0.00096 -0.00571 D34 3.13535 0.00000 0.00070 -0.00220 -0.00151 3.13385 D35 -3.13747 -0.00002 -0.00150 0.00182 0.00032 -3.13716 D36 0.00262 -0.00001 -0.00119 0.00096 -0.00023 0.00240 D37 1.08841 0.00005 0.00520 0.00357 0.00872 1.09713 D38 -3.09164 0.00002 0.00474 0.00348 0.00820 -3.08344 D39 -1.07048 0.00007 0.00468 0.00397 0.00864 -1.06185 D40 -0.45796 0.00007 0.01466 0.00868 0.02334 -0.43461 D41 -2.43800 -0.00008 0.01543 0.00709 0.02254 -2.41545 D42 1.67818 0.00008 0.01434 0.00963 0.02394 1.70212 D43 -0.30186 -0.00008 0.01510 0.00804 0.02314 -0.27872 D44 -2.63911 0.00016 0.01381 0.01015 0.02395 -2.61516 D45 1.66404 0.00000 0.01458 0.00856 0.02315 1.68719 D46 -0.42992 -0.00012 -0.01383 -0.00742 -0.02123 -0.45115 D47 1.46796 0.00000 -0.01440 -0.00630 -0.02072 1.44724 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.058948 0.001800 NO RMS Displacement 0.010302 0.001200 NO Predicted change in Energy=-7.073426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228031 0.326628 -0.129534 2 6 0 2.156913 1.206290 0.040389 3 6 0 0.858373 0.710884 0.212381 4 6 0 0.628466 -0.679376 0.215508 5 6 0 1.709231 -1.555722 0.020841 6 6 0 3.000952 -1.053918 -0.147062 7 1 0 -0.081895 2.680918 0.015936 8 1 0 4.237269 0.714811 -0.253778 9 1 0 2.333206 2.281422 0.037775 10 6 0 -0.309867 1.646210 0.343129 11 6 0 -0.732780 -1.213927 0.464036 12 1 0 1.542238 -2.631136 0.010001 13 1 0 3.834867 -1.739916 -0.290273 14 1 0 -0.947186 -1.213036 1.556106 15 8 0 -1.335274 1.242675 -0.572101 16 8 0 -3.117054 -0.181257 0.613311 17 16 0 -2.056881 -0.263895 -0.393754 18 1 0 -0.717900 1.675540 1.371906 19 1 0 -0.834669 -2.271866 0.159867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396414 0.000000 3 C 2.424838 1.400433 0.000000 4 C 2.808707 2.433630 1.409145 0.000000 5 C 2.423347 2.798127 2.428611 1.404966 0.000000 6 C 1.399207 2.419934 2.798995 2.429080 1.395903 7 H 4.064412 2.680929 2.191740 3.440351 4.599704 8 H 1.088432 2.157769 3.410903 3.897107 3.409063 9 H 2.156367 1.089493 2.161529 3.421119 3.887584 10 C 3.805447 2.523922 1.502236 2.510997 3.799078 11 C 4.291114 3.793053 2.509979 1.483409 2.505327 12 H 3.407306 3.886462 3.417269 2.164851 1.088355 13 H 2.159791 3.406612 3.888265 3.414904 2.156166 14 H 4.758612 4.217341 2.960930 2.136510 3.087235 15 O 4.675335 3.545679 2.389624 2.858476 4.177514 16 O 6.408578 5.483452 4.093981 3.799380 5.053039 17 S 5.324361 4.483969 3.133097 2.784764 4.003037 18 H 4.432184 3.202761 2.181673 2.948828 4.261150 19 H 4.831300 4.589270 3.430152 2.163304 2.646435 6 7 8 9 10 6 C 0.000000 7 H 4.845566 0.000000 8 H 2.160617 4.753261 0.000000 9 H 3.406544 2.448017 2.482887 0.000000 10 C 4.300291 1.108895 4.679770 2.735429 0.000000 11 C 3.786793 3.974199 5.379282 4.668986 2.893761 12 H 2.154097 5.554796 4.304431 4.975904 4.673003 13 H 1.089274 5.914268 2.487759 4.305086 5.389423 14 H 4.302778 4.275948 5.819866 5.027677 3.170612 15 O 4.925227 1.996319 5.606532 3.861178 1.432462 16 O 6.226532 4.214392 7.459279 6.008441 3.360496 17 S 5.125102 3.569362 6.371325 5.092909 2.691386 18 H 4.856652 1.803869 5.302786 3.384708 1.107128 19 H 4.036037 5.011731 5.900499 5.548222 3.957312 11 12 13 14 15 11 C 0.000000 12 H 2.718517 0.000000 13 H 4.659297 2.478021 0.000000 14 H 1.112918 3.255561 5.153131 0.000000 15 O 2.733400 4.860590 5.975420 3.272674 0.000000 16 O 2.602586 5.298574 7.181580 2.581038 2.570511 17 S 1.841632 4.326720 6.074705 2.436030 1.679964 18 H 3.028774 5.050789 5.929239 2.903511 2.085111 19 H 1.105502 2.408573 4.721247 1.755922 3.624691 16 17 18 19 16 O 0.000000 17 S 1.464574 0.000000 18 H 3.127156 2.944799 0.000000 19 H 3.128184 2.415004 4.130943 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 3.168995 0.452839 -0.088411 2 6 0 2.061870 1.283222 0.097900 3 6 0 0.780789 0.732012 0.225237 4 6 0 0.604922 -0.664888 0.166647 5 6 0 1.721974 -1.490554 -0.044067 6 6 0 2.995925 -0.933386 -0.167181 7 1 0 -0.231680 2.671382 0.093044 8 1 0 4.164382 0.883992 -0.177829 9 1 0 2.196377 2.363439 0.142987 10 6 0 -0.424867 1.615922 0.372920 11 6 0 -0.738583 -1.260779 0.367665 12 1 0 1.596997 -2.570133 -0.102434 13 1 0 3.858102 -1.580558 -0.323188 14 1 0 -0.971268 -1.313924 1.454688 15 8 0 -1.418265 1.212499 -0.577004 16 8 0 -3.163272 -0.326697 0.515402 17 16 0 -2.083843 -0.326581 -0.474451 18 1 0 -0.851039 1.586469 1.394312 19 1 0 -0.794240 -2.308113 0.018196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259774 0.6886176 0.5673989 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 341.0992916457 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\dr1615\Y3 Comp labs\exercise 3 try 2\daexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000286 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789613019288E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000033166 0.000101021 -0.000018672 2 6 0.000120017 0.000001994 0.000023557 3 6 -0.000107101 -0.000271073 -0.000123911 4 6 -0.000038960 0.000332035 0.000113898 5 6 0.000078642 -0.000070036 0.000141767 6 6 -0.000070140 -0.000107219 -0.000024506 7 1 -0.000008609 -0.000007119 0.000019920 8 1 0.000002894 0.000001191 -0.000040014 9 1 -0.000008288 0.000003183 -0.000029023 10 6 -0.000004169 0.000155342 0.000227254 11 6 -0.000040087 0.000077053 -0.000025783 12 1 -0.000003727 -0.000001349 0.000018774 13 1 -0.000003159 0.000003045 -0.000013035 14 1 0.000053467 -0.000017815 0.000046722 15 8 0.000016953 -0.000220274 -0.000180189 16 8 -0.000212286 -0.000051270 0.000159203 17 16 0.000228163 0.000127486 -0.000086851 18 1 0.000029311 -0.000020603 -0.000025863 19 1 0.000000245 -0.000035593 -0.000183248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332035 RMS 0.000107590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260247 RMS 0.000058335 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= -1.06D-05 DEPred=-7.07D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 8.4853D-01 2.3356D-01 Trust test= 1.50D+00 RLast= 7.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01440 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07505 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19262 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33468 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36574 0.38761 0.40389 Eigenvalues --- 0.41697 0.44167 0.45325 0.45857 0.46186 Eigenvalues --- 0.89770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.04780740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77436 -0.66334 -0.57904 0.46802 Iteration 1 RMS(Cart)= 0.00775632 RMS(Int)= 0.00004071 Iteration 2 RMS(Cart)= 0.00004992 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R4 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R5 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R6 2.66290 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.83882 0.00003 0.00018 -0.00011 0.00008 2.83889 R8 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R9 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R10 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R11 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R12 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R13 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R14 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R15 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R16 2.10311 0.00004 0.00098 -0.00047 0.00050 2.10361 R17 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R18 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R19 3.17467 -0.00009 -0.00069 -0.00039 -0.00107 3.17360 R20 2.76764 0.00026 0.00069 0.00007 0.00077 2.76841 A1 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A2 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A3 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A4 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A5 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A6 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A7 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A8 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A9 2.07968 -0.00001 0.00102 -0.00008 0.00097 2.08065 A10 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A11 2.10089 0.00009 0.00190 0.00057 0.00249 2.10337 A12 2.09941 -0.00014 -0.00176 -0.00058 -0.00234 2.09708 A13 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A14 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09392 A15 2.08978 0.00001 -0.00022 0.00009 -0.00014 2.08964 A16 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A17 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A18 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A19 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A20 1.90252 -0.00011 -0.00124 -0.00014 -0.00136 1.90117 A21 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A22 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A23 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A24 1.91489 0.00006 0.00113 -0.00053 0.00059 1.91548 A25 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91770 A26 1.97778 -0.00001 0.00274 0.00050 0.00324 1.98102 A27 1.96419 -0.00003 -0.00162 -0.00035 -0.00196 1.96223 A28 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A29 1.82657 0.00005 0.00101 0.00037 0.00138 1.82795 A30 1.87470 -0.00005 -0.00155 -0.00060 -0.00214 1.87257 A31 2.08550 0.00005 -0.00116 -0.00023 -0.00137 2.08414 A32 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77599 A33 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A34 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 D1 0.01586 -0.00004 -0.00036 -0.00135 -0.00172 0.01414 D2 -3.12447 0.00000 -0.00095 0.00041 -0.00054 -3.12501 D3 -3.13176 -0.00004 0.00124 -0.00273 -0.00150 -3.13325 D4 0.01110 0.00000 0.00065 -0.00097 -0.00032 0.01078 D5 -0.01346 0.00002 0.00021 0.00094 0.00116 -0.01231 D6 3.13017 0.00001 0.00009 0.00047 0.00056 3.13073 D7 3.13416 0.00002 -0.00139 0.00232 0.00093 3.13509 D8 -0.00539 0.00001 -0.00151 0.00185 0.00034 -0.00505 D9 0.00084 0.00001 0.00024 -0.00029 -0.00005 0.00079 D10 -3.10012 0.00001 0.00078 -0.00110 -0.00032 -3.10044 D11 3.14117 -0.00003 0.00082 -0.00205 -0.00123 3.13994 D12 0.04020 -0.00003 0.00137 -0.00286 -0.00150 0.03870 D13 -0.01979 0.00005 0.00005 0.00232 0.00237 -0.01742 D14 3.08854 0.00008 0.00248 0.00109 0.00359 3.09213 D15 3.08183 0.00004 -0.00053 0.00312 0.00259 3.08441 D16 -0.09303 0.00008 0.00191 0.00190 0.00382 -0.08921 D17 0.27676 0.00000 0.00276 -0.00078 0.00198 0.27874 D18 2.26273 -0.00003 0.00168 -0.00001 0.00168 2.26440 D19 -1.89145 -0.00002 0.00240 -0.00091 0.00150 -1.88995 D20 -2.82456 0.00000 0.00333 -0.00159 0.00174 -2.82282 D21 -0.83859 -0.00002 0.00225 -0.00082 0.00143 -0.83716 D22 1.29042 -0.00002 0.00297 -0.00172 0.00126 1.29167 D23 0.02223 -0.00006 -0.00020 -0.00273 -0.00293 0.01930 D24 -3.12953 -0.00001 0.00126 -0.00259 -0.00133 -3.13086 D25 -3.08613 -0.00011 -0.00273 -0.00153 -0.00425 -3.09037 D26 0.04530 -0.00005 -0.00127 -0.00139 -0.00265 0.04265 D27 -1.39789 -0.00007 -0.01275 -0.00335 -0.01610 -1.41400 D28 0.72539 -0.00001 -0.01135 -0.00278 -0.01412 0.71127 D29 2.85681 -0.00010 -0.01254 -0.00346 -0.01601 2.84080 D30 1.71011 -0.00002 -0.01025 -0.00458 -0.01482 1.69529 D31 -2.44979 0.00003 -0.00885 -0.00400 -0.01284 -2.46263 D32 -0.31837 -0.00006 -0.01004 -0.00468 -0.01473 -0.33310 D33 -0.00571 0.00003 0.00007 0.00111 0.00119 -0.00452 D34 3.13385 0.00005 0.00019 0.00159 0.00178 3.13562 D35 -3.13716 -0.00002 -0.00139 0.00097 -0.00041 -3.13757 D36 0.00240 -0.00001 -0.00127 0.00145 0.00018 0.00258 D37 1.09713 0.00002 0.00604 0.00099 0.00705 1.10418 D38 -3.08344 0.00001 0.00530 0.00153 0.00684 -3.07660 D39 -1.06185 0.00004 0.00582 0.00166 0.00749 -1.05436 D40 -0.43461 0.00002 0.01585 0.00252 0.01837 -0.41625 D41 -2.41545 -0.00006 0.01449 0.00260 0.01708 -2.39838 D42 1.70212 0.00003 0.01676 0.00280 0.01956 1.72168 D43 -0.27872 -0.00006 0.01539 0.00288 0.01827 -0.26045 D44 -2.61516 0.00010 0.01719 0.00308 0.02027 -2.59488 D45 1.68719 0.00001 0.01582 0.00316 0.01898 1.70617 D46 -0.45115 -0.00003 -0.01412 -0.00170 -0.01583 -0.46698 D47 1.44724 0.00000 -0.01310 -0.00226 -0.01536 1.43188 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.040028 0.001800 NO RMS Displacement 0.007753 0.001200 NO Predicted change in Energy=-4.070910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227681 0.327073 -0.128188 2 6 0 2.156235 1.206464 0.039842 3 6 0 0.857367 0.710996 0.211005 4 6 0 0.627692 -0.678879 0.215116 5 6 0 1.709503 -1.555367 0.025102 6 6 0 3.001135 -1.053720 -0.142627 7 1 0 -0.081843 2.681336 0.010412 8 1 0 4.236758 0.715429 -0.253156 9 1 0 2.332134 2.281654 0.035332 10 6 0 -0.310215 1.647451 0.339996 11 6 0 -0.733447 -1.216738 0.457925 12 1 0 1.542865 -2.630871 0.016298 13 1 0 3.835326 -1.739769 -0.283836 14 1 0 -0.945608 -1.230478 1.550617 15 8 0 -1.335052 1.241258 -0.575004 16 8 0 -3.110536 -0.172187 0.633905 17 16 0 -2.061997 -0.260728 -0.385355 18 1 0 -0.718215 1.679089 1.368617 19 1 0 -0.833745 -2.270684 0.138686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396266 0.000000 3 C 2.425044 1.400658 0.000000 4 C 2.808868 2.433450 1.408730 0.000000 5 C 2.423209 2.797766 2.428394 1.405223 0.000000 6 C 1.399329 2.419831 2.799111 2.429345 1.395742 7 H 4.063830 2.680505 2.191938 3.440405 4.599868 8 H 1.088427 2.157670 3.411122 3.897272 3.408953 9 H 2.156184 1.089493 2.161658 3.420848 3.887223 10 C 3.805168 2.523477 1.502276 2.511390 3.799535 11 C 4.291552 3.794332 2.511537 1.483559 2.503999 12 H 3.407187 3.886119 3.417001 2.165028 1.088373 13 H 2.159929 3.406523 3.888362 3.415166 2.156054 14 H 4.760326 4.224045 2.968940 2.136141 3.079345 15 O 4.674816 3.545184 2.388658 2.857197 4.177385 16 O 6.403362 5.476538 4.086944 3.795586 5.051396 17 S 5.328446 4.486304 3.134099 2.787443 4.008588 18 H 4.431531 3.201793 2.181680 2.949922 4.261520 19 H 4.828535 4.586971 3.428631 2.162287 2.644370 6 7 8 9 10 6 C 0.000000 7 H 4.845495 0.000000 8 H 2.160756 4.752324 0.000000 9 H 3.406457 2.446968 2.482716 0.000000 10 C 4.300499 1.108917 4.679259 2.734418 0.000000 11 C 3.786072 3.977416 5.379762 4.670665 2.897691 12 H 2.153884 5.555111 4.304346 4.975561 4.673621 13 H 1.089255 5.914133 2.487988 4.305031 5.389614 14 H 4.298268 4.291924 5.822119 5.037336 3.186190 15 O 4.925078 1.996765 5.605814 3.860464 1.432658 16 O 6.223555 4.207650 7.453689 6.000190 3.352501 17 S 5.130600 3.568386 6.375317 5.094023 2.689985 18 H 4.856508 1.803937 5.301938 3.383099 1.107035 19 H 4.033168 5.010420 5.897492 5.545922 3.958080 11 12 13 14 15 11 C 0.000000 12 H 2.715953 0.000000 13 H 4.658053 2.477806 0.000000 14 H 1.113183 3.241563 5.146059 0.000000 15 O 2.733242 4.860599 5.975291 3.283201 0.000000 16 O 2.602424 5.299123 7.179454 2.578227 2.571309 17 S 1.841228 4.332889 6.080813 2.436129 1.679398 18 H 3.035689 5.051436 5.929074 2.924109 2.085629 19 H 1.105792 2.406863 4.718116 1.757296 3.618618 16 17 18 19 16 O 0.000000 17 S 1.464980 0.000000 18 H 3.112912 2.940247 0.000000 19 H 3.135715 2.413119 4.138452 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 3.168912 0.455356 -0.084688 2 6 0 2.060466 1.284139 0.099766 3 6 0 0.779427 0.731442 0.223492 4 6 0 0.605163 -0.665161 0.163047 5 6 0 1.724248 -1.489678 -0.043034 6 6 0 2.997751 -0.931245 -0.163207 7 1 0 -0.233581 2.670627 0.089449 8 1 0 4.163856 0.887814 -0.172663 9 1 0 2.193526 2.364523 0.145161 10 6 0 -0.426622 1.615163 0.369498 11 6 0 -0.737706 -1.265746 0.355268 12 1 0 1.600695 -2.569430 -0.101557 13 1 0 3.860992 -1.577434 -0.317251 14 1 0 -0.969003 -1.335696 1.441908 15 8 0 -1.417676 1.209941 -0.582403 16 8 0 -3.157258 -0.323267 0.528793 17 16 0 -2.087653 -0.326085 -0.472258 18 1 0 -0.854208 1.585702 1.390198 19 1 0 -0.790191 -2.307765 -0.011088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257691 0.6885830 0.5673922 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 341.1082610057 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\dr1615\Y3 Comp labs\exercise 3 try 2\daexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 -0.000106 -0.000220 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668689595E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 -0.000024432 0.000081779 0.000030380 2 6 0.000095396 -0.000008502 -0.000046254 3 6 -0.000022472 -0.000049791 -0.000026280 4 6 -0.000050651 0.000112811 0.000030512 5 6 0.000099059 -0.000044425 -0.000001295 6 6 -0.000060219 -0.000077330 -0.000011712 7 1 -0.000016349 -0.000046287 0.000029938 8 1 0.000006033 -0.000009140 -0.000028072 9 1 -0.000014333 0.000005786 0.000003989 10 6 0.000046665 0.000066926 0.000046522 11 6 -0.000009317 -0.000023755 0.000118766 12 1 -0.000005780 0.000003541 0.000035090 13 1 0.000011215 0.000008276 0.000009760 14 1 0.000019091 -0.000011574 -0.000079825 15 8 -0.000073732 -0.000061426 -0.000030568 16 8 -0.000002266 -0.000014152 -0.000007152 17 16 0.000016582 0.000094289 -0.000024356 18 1 -0.000004652 -0.000009277 -0.000005054 19 1 -0.000009836 -0.000017748 -0.000044388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118766 RMS 0.000045904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081851 RMS 0.000022863 Search for a local minimum. Step number 5 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 5 DE= -5.57D-06 DEPred=-4.07D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 8.4853D-01 1.9501D-01 Trust test= 1.37D+00 RLast= 6.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23785 0.24542 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33111 0.33573 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36618 0.38414 0.40341 Eigenvalues --- 0.41690 0.43962 0.45300 0.45833 0.46167 Eigenvalues --- 0.89674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.81846873D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52529 -0.66975 -0.03297 0.39596 -0.21853 Iteration 1 RMS(Cart)= 0.00230273 RMS(Int)= 0.00001553 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R4 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R5 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R8 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R9 2.80352 0.00002 0.00013 0.00004 0.00018 2.80370 R10 2.63757 -0.00004 -0.00014 -0.00004 -0.00018 2.63739 R11 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R13 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R14 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R15 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R16 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R17 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R18 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A2 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A3 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A4 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A5 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A6 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A7 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A8 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A9 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A10 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A11 2.10337 0.00003 0.00043 0.00007 0.00053 2.10390 A12 2.09708 -0.00003 -0.00045 -0.00002 -0.00049 2.09659 A13 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A14 2.09392 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A15 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A16 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A18 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A19 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A20 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A21 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A22 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A23 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A24 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A25 1.91770 0.00001 0.00011 0.00009 0.00018 1.91789 A26 1.98102 -0.00002 0.00005 0.00015 0.00025 1.98127 A27 1.96223 0.00000 -0.00042 0.00001 -0.00043 1.96180 A28 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A29 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A30 1.87257 0.00000 -0.00071 0.00006 -0.00069 1.87188 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08403 A32 1.77599 0.00001 0.00004 0.00022 0.00036 1.77635 A33 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A34 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 D1 0.01414 -0.00001 -0.00074 -0.00005 -0.00079 0.01335 D2 -3.12501 -0.00001 -0.00065 -0.00045 -0.00110 -3.12611 D3 -3.13325 -0.00001 -0.00095 0.00015 -0.00080 -3.13405 D4 0.01078 -0.00001 -0.00086 -0.00025 -0.00111 0.00967 D5 -0.01231 0.00001 0.00092 0.00021 0.00113 -0.01117 D6 3.13073 0.00001 0.00080 0.00034 0.00114 3.13187 D7 3.13509 0.00001 0.00113 0.00001 0.00114 3.13623 D8 -0.00505 0.00001 0.00101 0.00014 0.00115 -0.00391 D9 0.00079 -0.00001 -0.00075 -0.00025 -0.00100 -0.00021 D10 -3.10044 -0.00001 -0.00096 -0.00061 -0.00158 -3.10202 D11 3.13994 -0.00001 -0.00084 0.00015 -0.00069 3.13925 D12 0.03870 -0.00001 -0.00105 -0.00020 -0.00126 0.03744 D13 -0.01742 0.00002 0.00204 0.00039 0.00243 -0.01499 D14 3.09213 0.00003 0.00266 0.00065 0.00331 3.09544 D15 3.08441 0.00003 0.00225 0.00074 0.00300 3.08741 D16 -0.08921 0.00003 0.00288 0.00100 0.00388 -0.08533 D17 0.27874 -0.00001 -0.00191 -0.00005 -0.00195 0.27679 D18 2.26440 -0.00001 -0.00168 -0.00016 -0.00185 2.26256 D19 -1.88995 -0.00001 -0.00223 0.00010 -0.00213 -1.89208 D20 -2.82282 -0.00001 -0.00212 -0.00040 -0.00253 -2.82535 D21 -0.83716 -0.00002 -0.00189 -0.00052 -0.00242 -0.83958 D22 1.29167 -0.00002 -0.00245 -0.00026 -0.00270 1.28897 D23 0.01930 -0.00002 -0.00186 -0.00023 -0.00209 0.01721 D24 -3.13086 -0.00002 -0.00226 0.00004 -0.00222 -3.13309 D25 -3.09037 -0.00003 -0.00249 -0.00050 -0.00299 -3.09336 D26 0.04265 -0.00003 -0.00290 -0.00022 -0.00312 0.03953 D27 -1.41400 -0.00002 -0.00299 -0.00096 -0.00395 -1.41794 D28 0.71127 -0.00001 -0.00219 -0.00105 -0.00323 0.70804 D29 2.84080 -0.00003 -0.00343 -0.00086 -0.00428 2.83652 D30 1.69529 -0.00001 -0.00235 -0.00069 -0.00305 1.69224 D31 -2.46263 -0.00001 -0.00155 -0.00079 -0.00233 -2.46496 D32 -0.33310 -0.00003 -0.00279 -0.00060 -0.00338 -0.33648 D33 -0.00452 0.00000 0.00039 -0.00007 0.00032 -0.00420 D34 3.13562 0.00000 0.00051 -0.00019 0.00031 3.13594 D35 -3.13757 0.00001 0.00079 -0.00034 0.00045 -3.13712 D36 0.00258 0.00000 0.00091 -0.00046 0.00044 0.00303 D37 1.10418 0.00000 0.00047 -0.00021 0.00027 1.10445 D38 -3.07660 0.00000 0.00071 -0.00023 0.00050 -3.07610 D39 -1.05436 0.00000 0.00097 -0.00040 0.00058 -1.05379 D40 -0.41625 0.00000 0.00077 0.00038 0.00115 -0.41510 D41 -2.39838 -0.00002 0.00008 0.00053 0.00060 -2.39778 D42 1.72168 0.00000 0.00133 0.00044 0.00178 1.72346 D43 -0.26045 -0.00001 0.00064 0.00059 0.00123 -0.25922 D44 -2.59488 0.00001 0.00181 0.00023 0.00204 -2.59285 D45 1.70617 0.00000 0.00112 0.00038 0.00149 1.70766 D46 -0.46698 0.00002 -0.00011 0.00023 0.00011 -0.46687 D47 1.43188 0.00001 0.00014 0.00020 0.00035 1.43223 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010569 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-5.389594D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227541 0.327153 -0.129979 2 6 0 2.156223 1.206618 0.037783 3 6 0 0.857449 0.711191 0.210838 4 6 0 0.627730 -0.678562 0.215902 5 6 0 1.709862 -1.555347 0.027856 6 6 0 3.001253 -1.053831 -0.141330 7 1 0 -0.081804 2.681991 0.013717 8 1 0 4.236419 0.715339 -0.257165 9 1 0 2.331876 2.281847 0.031925 10 6 0 -0.309973 1.647667 0.341613 11 6 0 -0.733721 -1.216891 0.456475 12 1 0 1.543396 -2.630893 0.021891 13 1 0 3.835636 -1.739906 -0.281281 14 1 0 -0.946673 -1.233626 1.548784 15 8 0 -1.334997 1.242651 -0.573883 16 8 0 -3.110837 -0.172330 0.633220 17 16 0 -2.061927 -0.259326 -0.385857 18 1 0 -0.717756 1.677552 1.370333 19 1 0 -0.833655 -2.269969 0.133844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396182 0.000000 3 C 2.425072 1.400788 0.000000 4 C 2.808934 2.433499 1.408620 0.000000 5 C 2.423234 2.797818 2.428433 1.405391 0.000000 6 C 1.399447 2.419873 2.799146 2.429413 1.395647 7 H 4.064194 2.680685 2.192055 3.440586 4.600576 8 H 1.088439 2.157676 3.411228 3.897356 3.408920 9 H 2.156214 1.089498 2.161690 3.420816 3.887284 10 C 3.805281 2.523680 1.502320 2.511261 3.799668 11 C 4.291805 3.794795 2.511904 1.483652 2.503870 12 H 3.407263 3.886168 3.416980 2.165105 1.088369 13 H 2.159955 3.406499 3.888400 3.415304 2.156048 14 H 4.762178 4.226805 2.971073 2.136216 3.077971 15 O 4.674606 3.544580 2.388526 2.857817 4.178762 16 O 6.403670 5.477039 4.087335 3.795696 5.051568 17 S 5.328030 4.485672 3.133801 2.787854 4.009641 18 H 4.431690 3.202689 2.181640 2.948613 4.259954 19 H 4.827831 4.586420 3.428276 2.162164 2.644124 6 7 8 9 10 6 C 0.000000 7 H 4.846199 0.000000 8 H 2.160790 4.752699 0.000000 9 H 3.406586 2.446691 2.482903 0.000000 10 C 4.300644 1.108784 4.679471 2.734494 0.000000 11 C 3.786025 3.977727 5.380063 4.671113 2.898008 12 H 2.153860 5.555905 4.304360 4.975622 4.673679 13 H 1.089257 5.914942 2.487858 4.305101 5.389780 14 H 4.298247 4.293773 5.824462 5.040665 3.188181 15 O 4.925849 1.996864 5.605269 3.859130 1.432775 16 O 6.223714 4.207846 7.454053 6.000638 3.352948 17 S 5.130967 3.568178 6.374613 5.092898 2.689829 18 H 4.855574 1.803812 5.302683 3.384784 1.106998 19 H 4.032521 5.010151 5.896659 5.545268 3.957939 11 12 13 14 15 11 C 0.000000 12 H 2.715424 0.000000 13 H 4.657988 2.477929 0.000000 14 H 1.113000 3.237932 5.145477 0.000000 15 O 2.733590 4.862555 5.976346 3.284579 0.000000 16 O 2.602504 5.299070 7.179630 2.578413 2.571551 17 S 1.841353 4.334621 6.081472 2.436367 1.679201 18 H 3.035324 5.049139 5.927919 2.925612 2.085690 19 H 1.105916 2.406900 4.717580 1.757508 3.618110 16 17 18 19 16 O 0.000000 17 S 1.465025 0.000000 18 H 3.113236 2.939812 0.000000 19 H 3.136084 2.412763 4.138267 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 3.168709 0.455783 -0.086396 2 6 0 2.060238 1.284359 0.098209 3 6 0 0.779369 0.731318 0.223619 4 6 0 0.605308 -0.665213 0.163503 5 6 0 1.724844 -1.489791 -0.041031 6 6 0 2.998023 -0.931131 -0.162458 7 1 0 -0.234144 2.670671 0.093979 8 1 0 4.163414 0.888397 -0.176435 9 1 0 2.192867 2.364837 0.142740 10 6 0 -0.426720 1.614687 0.371853 11 6 0 -0.737690 -1.266528 0.353235 12 1 0 1.601620 -2.569701 -0.097203 13 1 0 3.861556 -1.577158 -0.315565 14 1 0 -0.969601 -1.340020 1.439322 15 8 0 -1.417952 1.210895 -0.580647 16 8 0 -3.157461 -0.324623 0.528031 17 16 0 -2.087583 -0.325230 -0.472798 18 1 0 -0.853981 1.582933 1.392580 19 1 0 -0.789594 -2.307360 -0.016935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254786 0.6885694 0.5673297 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 341.1009014186 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\dr1615\Y3 Comp labs\exercise 3 try 2\daexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 0.000004 -0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677479538E-01 A.U. after 13 cycles NFock= 12 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 -0.000025401 0.000040365 0.000013776 2 6 0.000030890 -0.000025093 0.000001626 3 6 -0.000014893 -0.000016053 0.000006309 4 6 -0.000027054 0.000017746 -0.000010055 5 6 0.000040047 0.000012222 -0.000005122 6 6 -0.000039476 -0.000026260 0.000002262 7 1 -0.000001594 -0.000006201 0.000008422 8 1 -0.000000250 -0.000006981 -0.000008820 9 1 -0.000009918 -0.000000312 -0.000005267 10 6 0.000042293 -0.000010188 -0.000035014 11 6 0.000044688 -0.000005726 0.000041126 12 1 -0.000007527 0.000003657 0.000002837 13 1 0.000006370 0.000005127 0.000005515 14 1 -0.000008253 -0.000004436 -0.000027874 15 8 -0.000031592 -0.000007861 0.000019848 16 8 0.000043601 0.000000210 -0.000032308 17 16 -0.000032418 0.000024263 0.000011094 18 1 -0.000007382 -0.000005746 0.000009234 19 1 -0.000002131 0.000011266 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044688 RMS 0.000020718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053678 RMS 0.000010897 Search for a local minimum. Step number 6 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 5 6 DE= -8.79D-07 DEPred=-5.39D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23052 Eigenvalues --- 0.23703 0.24583 0.31379 0.32521 0.32693 Eigenvalues --- 0.32968 0.33074 0.33639 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38088 0.40372 Eigenvalues --- 0.41700 0.43766 0.45229 0.45795 0.46244 Eigenvalues --- 0.90297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.23652795D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23070 -0.25687 -0.04041 0.08531 -0.01873 Iteration 1 RMS(Cart)= 0.00052233 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00004 -0.00002 -0.00009 -0.00011 2.63830 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R4 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R5 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R8 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R9 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R10 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R11 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R14 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R15 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R16 2.10326 -0.00003 -0.00015 0.00002 -0.00013 2.10314 R17 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R18 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A3 2.09540 -0.00001 -0.00003 -0.00003 -0.00007 2.09534 A4 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A5 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A6 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A7 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A8 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A9 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A12 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A13 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A14 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A15 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A17 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A18 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A19 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A20 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A21 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A22 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A23 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A24 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A25 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A26 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A27 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A28 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A29 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82832 A30 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A31 2.08403 -0.00001 0.00005 0.00000 0.00004 2.08408 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D2 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D3 -3.13405 0.00000 -0.00029 0.00008 -0.00022 -3.13427 D4 0.00967 0.00000 -0.00020 0.00004 -0.00016 0.00951 D5 -0.01117 0.00000 0.00018 0.00011 0.00029 -0.01089 D6 3.13187 0.00000 0.00016 0.00014 0.00030 3.13217 D7 3.13623 0.00001 0.00030 0.00009 0.00039 3.13662 D8 -0.00391 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D10 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D11 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D12 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D13 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01455 D14 3.09544 0.00000 0.00040 0.00007 0.00046 3.09590 D15 3.08741 0.00000 0.00055 0.00005 0.00059 3.08801 D16 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D17 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D18 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D19 -1.89208 0.00000 -0.00046 -0.00008 -0.00053 -1.89262 D20 -2.82535 -0.00001 -0.00061 -0.00011 -0.00073 -2.82607 D21 -0.83958 0.00000 -0.00054 0.00001 -0.00054 -0.84011 D22 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D23 0.01721 0.00000 -0.00040 0.00013 -0.00027 0.01694 D24 -3.13309 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D25 -3.09336 0.00000 -0.00039 0.00010 -0.00029 -3.09365 D26 0.03953 0.00000 -0.00033 -0.00005 -0.00038 0.03915 D27 -1.41794 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D28 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D29 2.83652 0.00000 0.00009 -0.00021 -0.00013 2.83640 D30 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D31 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D32 -0.33648 -0.00001 0.00008 -0.00018 -0.00011 -0.33658 D33 -0.00420 0.00000 0.00011 -0.00020 -0.00009 -0.00429 D34 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D35 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D36 0.00303 0.00000 0.00007 -0.00009 -0.00001 0.00301 D37 1.10445 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D38 -3.07610 0.00000 -0.00028 -0.00003 -0.00031 -3.07641 D39 -1.05379 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D40 -0.41510 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D41 -2.39778 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D42 1.72346 0.00000 -0.00075 0.00018 -0.00058 1.72289 D43 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D44 -2.59285 0.00000 -0.00076 0.00011 -0.00065 -2.59349 D45 1.70766 0.00000 -0.00073 0.00015 -0.00058 1.70708 D46 -0.46687 0.00002 0.00093 0.00010 0.00103 -0.46584 D47 1.43223 0.00000 0.00088 0.00006 0.00094 1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002073 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-3.897874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227480 0.327163 -0.130382 2 6 0 2.156216 1.206610 0.037351 3 6 0 0.857502 0.711181 0.210814 4 6 0 0.627768 -0.678516 0.216016 5 6 0 1.709919 -1.555341 0.028222 6 6 0 3.001241 -1.053855 -0.141163 7 1 0 -0.081721 2.682097 0.014783 8 1 0 4.236317 0.715279 -0.258094 9 1 0 2.331736 2.281856 0.031113 10 6 0 -0.309844 1.647605 0.342088 11 6 0 -0.733694 -1.216750 0.456439 12 1 0 1.543418 -2.630879 0.022710 13 1 0 3.835704 -1.739896 -0.280825 14 1 0 -0.947031 -1.233442 1.548604 15 8 0 -1.335070 1.243084 -0.573411 16 8 0 -3.111087 -0.172803 0.632123 17 16 0 -2.061644 -0.259151 -0.386400 18 1 0 -0.717531 1.676898 1.370885 19 1 0 -0.833641 -2.269812 0.133814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399468 2.419843 2.799081 2.429368 1.395597 7 H 4.064185 2.680658 2.192049 3.440580 4.600656 8 H 1.088437 2.157664 3.411199 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887254 10 C 3.805188 2.523646 1.502271 2.511145 3.799581 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078078 15 O 4.674618 3.544493 2.388577 2.858054 4.179127 16 O 6.403813 5.477318 4.087619 3.795777 5.051555 17 S 5.327677 4.485349 3.133628 2.787778 4.009577 18 H 4.431557 3.202796 2.181537 2.948139 4.259416 19 H 4.827711 4.586290 3.428150 2.162105 2.644110 6 7 8 9 10 6 C 0.000000 7 H 4.846268 0.000000 8 H 2.160769 4.752713 0.000000 9 H 3.406594 2.446474 2.482988 0.000000 10 C 4.300546 1.108757 4.679426 2.734397 0.000000 11 C 3.785948 3.977580 5.379991 4.670975 2.897802 12 H 2.153859 5.555975 4.304339 4.975589 4.673544 13 H 1.089259 5.915033 2.487748 4.305080 5.389689 14 H 4.298420 4.293345 5.824840 5.040874 3.187808 15 O 4.926089 1.996901 5.605208 3.858752 1.432782 16 O 6.223727 4.208162 7.454228 6.000907 3.353352 17 S 5.130740 3.568191 6.374189 5.092428 2.689836 18 H 4.855158 1.803800 5.302725 3.385114 1.107019 19 H 4.032429 5.010085 5.896511 5.545074 3.957764 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657964 2.478015 0.000000 14 H 1.112932 3.237827 5.145664 0.000000 15 O 2.733684 4.862987 5.976677 3.284311 0.000000 16 O 2.602439 5.298862 7.179635 2.578378 2.571436 17 S 1.841419 4.334621 6.081320 2.436359 1.679164 18 H 3.034744 5.048407 5.927442 2.924778 2.085625 19 H 1.105900 2.406891 4.717576 1.757428 3.618291 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 3.113883 2.939893 0.000000 19 H 3.135684 2.412751 4.137673 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 3.168610 0.455790 -0.086912 2 6 0 2.060203 1.284342 0.097763 3 6 0 0.779400 0.731273 0.223673 4 6 0 0.605322 -0.665209 0.163690 5 6 0 1.724863 -1.489827 -0.040693 6 6 0 2.997966 -0.931182 -0.162412 7 1 0 -0.234129 2.670691 0.095234 8 1 0 4.163277 0.888363 -0.177551 9 1 0 2.192703 2.364848 0.141918 10 6 0 -0.426614 1.614561 0.372511 11 6 0 -0.737670 -1.266434 0.353372 12 1 0 1.601598 -2.569751 -0.096419 13 1 0 3.861563 -1.577177 -0.315304 14 1 0 -0.969879 -1.339908 1.439327 15 8 0 -1.418139 1.211264 -0.579902 16 8 0 -3.157665 -0.325123 0.527278 17 16 0 -2.087368 -0.325065 -0.473043 18 1 0 -0.853678 1.582199 1.393324 19 1 0 -0.789610 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 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 341.1030446416 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\dr1615\Y3 Comp labs\exercise 3 try 2\daexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677985655E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 0.000003746 0.000021402 0.000001093 2 6 0.000023932 0.000006409 -0.000000390 3 6 -0.000018620 -0.000005415 0.000004773 4 6 -0.000016882 0.000002877 0.000000405 5 6 0.000023446 -0.000008647 0.000000208 6 6 -0.000007443 -0.000020960 -0.000001947 7 1 -0.000002113 0.000001331 -0.000000003 8 1 0.000002160 -0.000002490 -0.000000698 9 1 -0.000001783 0.000003274 -0.000002049 10 6 0.000005817 0.000000857 -0.000015048 11 6 0.000012762 -0.000008856 0.000002900 12 1 -0.000003212 -0.000002018 -0.000003354 13 1 0.000003530 0.000000959 0.000001840 14 1 -0.000005435 -0.000000022 -0.000000565 15 8 -0.000008086 0.000002973 0.000004892 16 8 0.000011643 0.000000075 -0.000012639 17 16 -0.000015851 0.000008288 0.000009738 18 1 -0.000004771 0.000001432 0.000008757 19 1 -0.000002841 -0.000001468 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023932 RMS 0.000008831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025485 RMS 0.000005105 Search for a local minimum. Step number 7 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 5 6 7 DE= -5.06D-08 DEPred=-3.90D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01331 0.01639 0.01958 Eigenvalues --- 0.02036 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02557 0.04140 0.06426 0.06521 0.06806 Eigenvalues --- 0.07363 0.09947 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15442 0.16000 0.16002 0.16009 Eigenvalues --- 0.18814 0.21998 0.22241 0.22755 0.22861 Eigenvalues --- 0.23784 0.24545 0.31497 0.31846 0.32696 Eigenvalues --- 0.32955 0.33246 0.34031 0.34887 0.34901 Eigenvalues --- 0.34989 0.35045 0.36294 0.37993 0.40571 Eigenvalues --- 0.41686 0.43134 0.44992 0.45804 0.50617 Eigenvalues --- 0.88080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.47719117D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01885 0.02404 -0.06671 0.03071 -0.00688 Iteration 1 RMS(Cart)= 0.00007694 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R8 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R9 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R10 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R14 2.70756 0.00000 0.00000 0.00000 0.00000 2.70757 R15 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R16 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R17 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R19 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A2 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A3 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A6 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A9 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A12 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A15 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A18 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A19 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A20 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A21 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A22 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A23 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A24 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A25 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A26 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A27 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A28 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A29 1.82832 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A30 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 D1 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D2 -3.12616 0.00000 -0.00004 0.00010 0.00005 -3.12611 D3 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D4 0.00951 0.00000 -0.00004 0.00006 0.00001 0.00953 D5 -0.01089 0.00000 0.00002 0.00001 0.00004 -0.01085 D6 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D7 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D10 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D11 3.13894 0.00000 0.00001 -0.00010 -0.00010 3.13885 D12 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D13 -0.01455 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D15 3.08801 0.00000 0.00007 0.00001 0.00009 3.08809 D16 -0.08472 0.00000 0.00009 -0.00001 0.00008 -0.08464 D17 0.27622 0.00000 -0.00010 0.00007 -0.00003 0.27619 D18 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D19 -1.89262 0.00000 -0.00010 0.00008 -0.00001 -1.89263 D20 -2.82607 0.00000 -0.00012 0.00006 -0.00007 -2.82614 D21 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D22 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28823 D23 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D24 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D25 -3.09365 0.00000 -0.00003 0.00001 -0.00001 -3.09366 D26 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D27 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D28 0.70810 0.00000 0.00010 -0.00012 -0.00003 0.70807 D29 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83639 D30 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D31 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D32 -0.33658 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D33 -0.00429 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D34 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D35 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D36 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00292 D37 1.10396 0.00000 -0.00011 -0.00006 -0.00017 1.10379 D38 -3.07641 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D39 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D40 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D41 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39860 D42 1.72289 0.00000 -0.00024 0.00014 -0.00010 1.72279 D43 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D44 -2.59349 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D45 1.70708 0.00000 -0.00024 0.00009 -0.00015 1.70693 D46 -0.46584 0.00000 0.00026 -0.00004 0.00021 -0.46563 D47 1.43316 0.00000 0.00026 -0.00003 0.00022 1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-5.554816D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1088 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,18) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0447 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7166 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9621 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3231 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.9169 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.5738 -DE/DX = 0.0 ! ! A22 A(7,10,15) 102.8278 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.9913 -DE/DX = 0.0 ! ! A24 A(15,10,18) 109.741 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.8999 -DE/DX = 0.0 ! ! A26 A(4,11,17) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.4028 -DE/DX = 0.0 ! ! A28 A(14,11,17) 108.5863 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.7547 -DE/DX = 0.0 ! ! A30 A(17,11,19) 107.2465 -DE/DX = 0.0 ! ! A31 A(10,15,17) 119.4089 -DE/DX = 0.0 ! ! A32 A(11,17,15) 101.7809 -DE/DX = 0.0 ! ! A33 A(11,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7585 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4601 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8481 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3822 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8262 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 129.6132 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -108.4389 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.922 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -48.1349 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 73.813 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2532 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2432 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2426 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 162.5137 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9588 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -141.2275 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -19.2849 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7436 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1726 -DE/DX = 0.0 ! ! D37 D(3,10,15,17) 63.2524 -DE/DX = 0.0 ! ! D38 D(7,10,15,17) -176.2656 -DE/DX = 0.0 ! ! D39 D(18,10,15,17) -60.3971 -DE/DX = 0.0 ! ! D40 D(4,11,17,15) -23.8283 -DE/DX = 0.0 ! ! D41 D(4,11,17,16) -137.4236 -DE/DX = 0.0 ! ! D42 D(14,11,17,15) 98.7142 -DE/DX = 0.0 ! ! D43 D(14,11,17,16) -14.8811 -DE/DX = 0.0 ! ! D44 D(19,11,17,15) -148.5963 -DE/DX = 0.0 ! ! D45 D(19,11,17,16) 97.8085 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -26.6906 -DE/DX = 0.0 ! ! D47 D(10,15,17,16) 82.1142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227480 0.327163 -0.130382 2 6 0 2.156216 1.206610 0.037351 3 6 0 0.857502 0.711181 0.210814 4 6 0 0.627768 -0.678516 0.216016 5 6 0 1.709919 -1.555341 0.028222 6 6 0 3.001241 -1.053855 -0.141163 7 1 0 -0.081721 2.682097 0.014783 8 1 0 4.236317 0.715279 -0.258094 9 1 0 2.331736 2.281856 0.031113 10 6 0 -0.309844 1.647605 0.342088 11 6 0 -0.733694 -1.216750 0.456439 12 1 0 1.543418 -2.630879 0.022710 13 1 0 3.835704 -1.739896 -0.280825 14 1 0 -0.947031 -1.233442 1.548604 15 8 0 -1.335070 1.243084 -0.573411 16 8 0 -3.111087 -0.172803 0.632123 17 16 0 -2.061644 -0.259151 -0.386400 18 1 0 -0.717531 1.676898 1.370885 19 1 0 -0.833641 -2.269812 0.133814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399468 2.419843 2.799081 2.429368 1.395597 7 H 4.064185 2.680658 2.192049 3.440580 4.600656 8 H 1.088437 2.157664 3.411199 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887254 10 C 3.805188 2.523646 1.502271 2.511145 3.799581 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078078 15 O 4.674618 3.544493 2.388577 2.858054 4.179127 16 O 6.403813 5.477318 4.087619 3.795777 5.051555 17 S 5.327677 4.485349 3.133628 2.787778 4.009577 18 H 4.431557 3.202796 2.181537 2.948139 4.259416 19 H 4.827711 4.586290 3.428150 2.162105 2.644110 6 7 8 9 10 6 C 0.000000 7 H 4.846268 0.000000 8 H 2.160769 4.752713 0.000000 9 H 3.406594 2.446474 2.482988 0.000000 10 C 4.300546 1.108757 4.679426 2.734397 0.000000 11 C 3.785948 3.977580 5.379991 4.670975 2.897802 12 H 2.153859 5.555975 4.304339 4.975589 4.673544 13 H 1.089259 5.915033 2.487748 4.305080 5.389689 14 H 4.298420 4.293345 5.824840 5.040874 3.187808 15 O 4.926089 1.996901 5.605208 3.858752 1.432782 16 O 6.223727 4.208162 7.454228 6.000907 3.353352 17 S 5.130740 3.568191 6.374189 5.092428 2.689836 18 H 4.855158 1.803800 5.302725 3.385114 1.107019 19 H 4.032429 5.010085 5.896511 5.545074 3.957764 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657964 2.478015 0.000000 14 H 1.112932 3.237827 5.145664 0.000000 15 O 2.733684 4.862987 5.976677 3.284311 0.000000 16 O 2.602439 5.298862 7.179635 2.578378 2.571436 17 S 1.841419 4.334621 6.081320 2.436359 1.679164 18 H 3.034744 5.048407 5.927442 2.924778 2.085625 19 H 1.105900 2.406891 4.717576 1.757428 3.618291 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 3.113883 2.939893 0.000000 19 H 3.135684 2.412751 4.137673 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 3.168610 0.455790 -0.086912 2 6 0 2.060203 1.284342 0.097763 3 6 0 0.779400 0.731273 0.223673 4 6 0 0.605322 -0.665209 0.163690 5 6 0 1.724863 -1.489827 -0.040693 6 6 0 2.997966 -0.931182 -0.162412 7 1 0 -0.234129 2.670691 0.095234 8 1 0 4.163277 0.888363 -0.177551 9 1 0 2.192703 2.364848 0.141918 10 6 0 -0.426614 1.614561 0.372511 11 6 0 -0.737670 -1.266434 0.353372 12 1 0 1.601598 -2.569751 -0.096419 13 1 0 3.861563 -1.577177 -0.315304 14 1 0 -0.969879 -1.339908 1.439327 15 8 0 -1.418139 1.211264 -0.579902 16 8 0 -3.157665 -0.325123 0.527278 17 16 0 -2.087368 -0.325065 -0.473043 18 1 0 -0.853678 1.582199 1.393324 19 1 0 -0.789610 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845418 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790842 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100437 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.154582 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.209158 15 O -0.558790 16 O -0.703598 17 S 1.220339 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100437 4 C 0.095700 5 C -0.053986 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 O -0.558790 16 O -0.703598 17 S 1.220339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030446416D+02 E-N=-6.104234996838D+02 KE=-3.436857152218D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8O2S1|DR1615|05-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,3.2274803947,0.327163441,-0.1303819527|C,2.156215 5395,1.2066102659,0.0373513434|C,0.85750227,0.7111812244,0.2108141906| C,0.6277677685,-0.6785160456,0.2160160575|C,1.7099192958,-1.5553411843 ,0.0282216796|C,3.0012410223,-1.053854842,-0.1411627471|H,-0.081720580 6,2.6820971863,0.0147828819|H,4.2363168745,0.7152791822,-0.2580942574| H,2.3317364076,2.2818559545,0.0311126918|C,-0.3098438478,1.647604986,0 .342087885|C,-0.733693796,-1.2167501337,0.4564387313|H,1.5434180556,-2 .6308793937,0.0227101622|H,3.8357036826,-1.7398957509,-0.2808254994|H, -0.9470308611,-1.2334415111,1.5486042816|O,-1.3350698141,1.2430837687, -0.5734106182|O,-3.1110869594,-0.1728028194,0.6321228055|S,-2.06164375 09,-0.2591511306,-0.3864001838|H,-0.7175313038,1.6768975999,1.37088471 63|H,-0.8336413975,-2.2698117978,0.1338138318||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0789678|RMSD=6.817e-009|RMSF=8.831e-006|Dipole=1.540 016,-0.4390448,-0.3392119|PG=C01 [X(C8H8O2S1)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 15:55:36 2017. 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\dr1615\Y3 Comp labs\exercise 3 try 2\daexo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.2274803947,0.327163441,-0.1303819527 C,0,2.1562155395,1.2066102659,0.0373513434 C,0,0.85750227,0.7111812244,0.2108141906 C,0,0.6277677685,-0.6785160456,0.2160160575 C,0,1.7099192958,-1.5553411843,0.0282216796 C,0,3.0012410223,-1.053854842,-0.1411627471 H,0,-0.0817205806,2.6820971863,0.0147828819 H,0,4.2363168745,0.7152791822,-0.2580942574 H,0,2.3317364076,2.2818559545,0.0311126918 C,0,-0.3098438478,1.647604986,0.342087885 C,0,-0.733693796,-1.2167501337,0.4564387313 H,0,1.5434180556,-2.6308793937,0.0227101622 H,0,3.8357036826,-1.7398957509,-0.2808254994 H,0,-0.9470308611,-1.2334415111,1.5486042816 O,0,-1.3350698141,1.2430837687,-0.5734106182 O,0,-3.1110869594,-0.1728028194,0.6321228055 S,0,-2.0616437509,-0.2591511306,-0.3864001838 H,0,-0.7175313038,1.6768975999,1.3708847163 H,0,-0.8336413975,-2.2698117978,0.1338138318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1088 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.107 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.8414 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0447 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0539 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2311 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8266 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9423 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0405 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7166 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2046 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3052 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5438 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1269 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2978 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9621 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7382 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9115 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8736 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.3231 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 108.9169 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 112.5738 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 102.8278 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.9913 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 109.741 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.8999 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 113.5125 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 112.4028 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 108.5863 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 104.7547 calculate D2E/DX2 analytically ! ! A30 A(17,11,19) 107.2465 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 119.4089 calculate D2E/DX2 analytically ! ! A32 A(11,17,15) 101.7809 calculate D2E/DX2 analytically ! ! A33 A(11,17,16) 103.24 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7585 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.116 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5803 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4601 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7152 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.201 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0263 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.7557 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8481 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.1187 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.3822 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.9297 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 15.8262 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 129.6132 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -108.4389 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -161.922 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -48.1349 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 73.813 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9705 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.5331 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.2532 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.2432 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -81.2426 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) 40.571 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 162.5137 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 96.9588 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -141.2275 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -19.2849 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.6701 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.7436 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1726 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,17) 63.2524 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,17) -176.2656 calculate D2E/DX2 analytically ! ! D39 D(18,10,15,17) -60.3971 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,15) -23.8283 calculate D2E/DX2 analytically ! ! D41 D(4,11,17,16) -137.4236 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,15) 98.7142 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,16) -14.8811 calculate D2E/DX2 analytically ! ! D44 D(19,11,17,15) -148.5963 calculate D2E/DX2 analytically ! ! D45 D(19,11,17,16) 97.8085 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) -26.6906 calculate D2E/DX2 analytically ! ! D47 D(10,15,17,16) 82.1142 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 3.227480 0.327163 -0.130382 2 6 0 2.156216 1.206610 0.037351 3 6 0 0.857502 0.711181 0.210814 4 6 0 0.627768 -0.678516 0.216016 5 6 0 1.709919 -1.555341 0.028222 6 6 0 3.001241 -1.053855 -0.141163 7 1 0 -0.081721 2.682097 0.014783 8 1 0 4.236317 0.715279 -0.258094 9 1 0 2.331736 2.281856 0.031113 10 6 0 -0.309844 1.647605 0.342088 11 6 0 -0.733694 -1.216750 0.456439 12 1 0 1.543418 -2.630879 0.022710 13 1 0 3.835704 -1.739896 -0.280825 14 1 0 -0.947031 -1.233442 1.548604 15 8 0 -1.335070 1.243084 -0.573411 16 8 0 -3.111087 -0.172803 0.632123 17 16 0 -2.061644 -0.259151 -0.386400 18 1 0 -0.717531 1.676898 1.370885 19 1 0 -0.833641 -2.269812 0.133814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399468 2.419843 2.799081 2.429368 1.395597 7 H 4.064185 2.680658 2.192049 3.440580 4.600656 8 H 1.088437 2.157664 3.411199 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887254 10 C 3.805188 2.523646 1.502271 2.511145 3.799581 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078078 15 O 4.674618 3.544493 2.388577 2.858054 4.179127 16 O 6.403813 5.477318 4.087619 3.795777 5.051555 17 S 5.327677 4.485349 3.133628 2.787778 4.009577 18 H 4.431557 3.202796 2.181537 2.948139 4.259416 19 H 4.827711 4.586290 3.428150 2.162105 2.644110 6 7 8 9 10 6 C 0.000000 7 H 4.846268 0.000000 8 H 2.160769 4.752713 0.000000 9 H 3.406594 2.446474 2.482988 0.000000 10 C 4.300546 1.108757 4.679426 2.734397 0.000000 11 C 3.785948 3.977580 5.379991 4.670975 2.897802 12 H 2.153859 5.555975 4.304339 4.975589 4.673544 13 H 1.089259 5.915033 2.487748 4.305080 5.389689 14 H 4.298420 4.293345 5.824840 5.040874 3.187808 15 O 4.926089 1.996901 5.605208 3.858752 1.432782 16 O 6.223727 4.208162 7.454228 6.000907 3.353352 17 S 5.130740 3.568191 6.374189 5.092428 2.689836 18 H 4.855158 1.803800 5.302725 3.385114 1.107019 19 H 4.032429 5.010085 5.896511 5.545074 3.957764 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657964 2.478015 0.000000 14 H 1.112932 3.237827 5.145664 0.000000 15 O 2.733684 4.862987 5.976677 3.284311 0.000000 16 O 2.602439 5.298862 7.179635 2.578378 2.571436 17 S 1.841419 4.334621 6.081320 2.436359 1.679164 18 H 3.034744 5.048407 5.927442 2.924778 2.085625 19 H 1.105900 2.406891 4.717576 1.757428 3.618291 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 3.113883 2.939893 0.000000 19 H 3.135684 2.412751 4.137673 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 3.168610 0.455790 -0.086912 2 6 0 2.060203 1.284342 0.097763 3 6 0 0.779400 0.731273 0.223673 4 6 0 0.605322 -0.665209 0.163690 5 6 0 1.724863 -1.489827 -0.040693 6 6 0 2.997966 -0.931182 -0.162412 7 1 0 -0.234129 2.670691 0.095234 8 1 0 4.163277 0.888363 -0.177551 9 1 0 2.192703 2.364848 0.141918 10 6 0 -0.426614 1.614561 0.372511 11 6 0 -0.737670 -1.266434 0.353372 12 1 0 1.601598 -2.569751 -0.096419 13 1 0 3.861563 -1.577177 -0.315304 14 1 0 -0.969879 -1.339908 1.439327 15 8 0 -1.418139 1.211264 -0.579902 16 8 0 -3.157665 -0.325123 0.527278 17 16 0 -2.087368 -0.325065 -0.473043 18 1 0 -0.853678 1.582199 1.393324 19 1 0 -0.789610 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 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 341.1030446416 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\dr1615\Y3 Comp labs\exercise 3 try 2\daexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677985643E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=4.14D-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=1.70D-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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845418 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790842 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100437 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.154582 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.209158 15 O -0.558790 16 O -0.703598 17 S 1.220339 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100437 4 C 0.095700 5 C -0.053986 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 O -0.558790 16 O -0.703598 17 S 1.220339 APT charges: 1 1 C -0.263744 2 C -0.105660 3 C -0.146029 4 C 0.210339 5 C -0.271628 6 C -0.104364 7 H 0.129596 8 H 0.194149 9 H 0.173439 10 C 0.101601 11 C -0.820992 12 H 0.180918 13 H 0.181975 14 H 0.207808 15 O -0.760381 16 O -0.817163 17 S 1.587655 18 H 0.108385 19 H 0.214073 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069595 2 C 0.067778 3 C -0.146029 4 C 0.210339 5 C -0.090710 6 C 0.077611 10 C 0.339582 11 C -0.399112 15 O -0.760381 16 O -0.817163 17 S 1.587655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030446416D+02 E-N=-6.104234997030D+02 KE=-3.436857152209D+01 Exact polarizability: 142.008 3.483 102.852 -8.207 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 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 --- -2.3095 -1.2689 -0.9368 0.0699 0.3011 0.7622 Low frequencies --- 46.1230 115.6793 147.1052 Diagonal vibrational polarizability: 36.8173688 35.3993947 54.1959786 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 -- 46.1230 115.6793 147.1052 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.19 -0.04 0.03 0.03 0.07 -0.06 0.17 2 6 -0.01 0.00 0.10 -0.02 0.01 0.20 0.09 -0.01 0.10 3 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 0.06 -0.09 5 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 -0.04 0.02 -0.16 6 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 0.09 0.04 -0.39 8 1 0.02 0.04 0.32 -0.04 0.04 0.06 0.11 -0.11 0.36 9 1 -0.03 0.00 0.16 -0.02 0.00 0.36 0.15 -0.02 0.19 10 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 0.07 0.10 -0.16 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 -0.12 -0.05 0.03 -0.31 -0.10 0.03 -0.28 13 1 0.06 0.04 0.17 -0.08 0.07 -0.42 -0.03 -0.07 -0.05 14 1 0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 0.26 0.12 15 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 -0.08 0.01 0.04 16 8 0.14 0.12 0.29 0.03 0.20 0.00 -0.09 -0.17 -0.02 17 16 -0.09 0.01 0.04 0.04 -0.08 0.01 -0.02 -0.02 0.05 18 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 0.17 0.32 -0.11 19 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 -0.03 0.03 0.27 4 5 6 A A A Frequencies -- 236.6984 270.8253 296.5541 Red. masses -- 3.8987 4.8859 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 2 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 3 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 4 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 5 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 6 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 7 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 8 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 9 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 10 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 11 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 12 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 13 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 14 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 15 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 16 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 17 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 18 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1369 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 2 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 3 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 4 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 5 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 6 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 7 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 8 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 9 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 10 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 11 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 12 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 13 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 14 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 15 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.02 -0.10 0.15 16 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 17 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 18 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 19 1 0.23 0.00 -0.38 0.11 0.05 0.15 -0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6493 468.6269 558.3030 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 2 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 3 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 4 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 5 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 6 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 7 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 8 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 9 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 10 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 11 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 12 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 13 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 14 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 15 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 16 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 17 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2065 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.01 0.00 0.03 0.05 0.14 0.04 0.05 2 6 0.05 0.28 0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 3 6 0.18 -0.03 0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 4 6 0.14 -0.02 0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 5 6 -0.08 -0.25 -0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 6 6 -0.22 0.02 0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 7 1 0.09 -0.17 -0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 8 1 -0.09 -0.15 -0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 9 1 0.01 0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 10 6 0.09 -0.19 -0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 11 6 0.09 0.11 -0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 12 1 -0.11 -0.22 -0.33 0.05 -0.07 0.15 0.03 0.00 0.30 13 1 -0.11 0.15 0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 14 1 0.04 -0.10 -0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 15 8 -0.09 0.02 -0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 16 8 -0.01 0.01 -0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 17 16 0.02 0.00 0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 18 1 0.15 -0.26 -0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 19 1 0.11 0.16 -0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8815 798.4017 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0080 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 2 6 -0.08 -0.12 0.03 0.00 0.00 0.05 -0.06 0.15 0.03 3 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 4 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 5 6 0.01 0.04 -0.01 0.00 0.01 0.05 0.05 0.27 -0.01 6 6 0.05 0.02 0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 7 1 0.02 0.02 0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 8 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 9 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 0.02 0.14 -0.22 10 6 0.02 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 11 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 12 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 13 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 14 1 -0.25 0.05 -0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 15 8 0.06 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 17 16 0.09 -0.10 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7708 881.3000 902.3464 Red. masses -- 1.7942 2.9482 1.4703 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0137 11.7193 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.04 2 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 0.02 0.05 -0.10 3 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 0.10 0.04 -0.02 0.00 -0.07 5 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 0.03 -0.01 0.09 6 6 -0.03 0.02 0.02 -0.09 0.02 0.02 0.03 -0.02 0.06 7 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 0.09 -0.07 -0.13 8 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 0.04 -0.05 0.24 9 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 0.11 0.01 0.53 10 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 -0.03 -0.02 0.04 11 6 0.05 0.09 0.17 0.22 0.02 -0.06 -0.04 0.01 0.06 12 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 -0.06 0.03 -0.54 13 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 -0.01 0.03 -0.41 14 1 0.21 -0.51 0.11 0.24 0.27 -0.02 0.08 -0.19 0.05 15 8 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 16 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 17 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 -0.09 0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 -0.11 0.07 -0.13 22 23 24 A A A Frequencies -- 949.1265 971.5984 984.8529 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.15 2 6 -0.02 -0.04 0.08 -0.05 -0.04 -0.09 0.02 0.00 0.10 3 6 0.01 0.01 0.04 0.01 0.01 0.11 -0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 -0.02 0.00 -0.08 -0.01 0.01 -0.08 6 6 -0.01 0.02 -0.05 0.01 0.01 0.09 0.02 -0.02 0.14 7 1 -0.20 0.16 0.23 -0.24 0.21 0.33 0.07 -0.06 -0.10 8 1 0.03 0.02 0.46 -0.04 0.07 0.03 0.08 -0.06 0.57 9 1 -0.08 -0.01 -0.38 0.01 -0.06 0.40 -0.04 0.03 -0.40 10 6 0.05 0.06 -0.07 0.08 0.08 -0.10 -0.03 -0.02 0.03 11 6 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 12 1 -0.03 0.02 -0.47 0.07 -0.03 0.35 0.02 -0.02 0.28 13 1 0.03 0.00 0.24 -0.05 0.05 -0.43 -0.07 0.03 -0.55 14 1 0.17 -0.11 0.05 0.01 0.00 0.00 -0.07 0.03 -0.02 15 8 -0.01 -0.02 0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 16 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 17 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.13 -0.33 -0.02 0.13 -0.46 -0.05 -0.03 0.14 0.02 19 1 -0.08 0.05 -0.08 0.01 0.01 -0.02 0.04 -0.01 0.02 25 26 27 A A A Frequencies -- 1048.1966 1067.9887 1084.6592 Red. masses -- 1.8463 6.4588 2.4135 Frc consts -- 1.1952 4.3405 1.6730 IR Inten -- 79.4088 150.8142 78.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.01 -0.03 0.11 0.01 -0.03 0.03 0.01 2 6 -0.06 0.02 0.00 0.12 0.01 -0.01 0.04 0.01 0.01 3 6 0.04 0.06 -0.01 -0.07 -0.11 -0.02 -0.02 -0.06 -0.04 4 6 0.05 -0.08 0.06 -0.08 0.10 0.02 -0.02 0.00 0.06 5 6 -0.08 0.04 -0.01 0.11 -0.03 -0.02 0.03 0.05 -0.01 6 6 0.03 0.06 0.01 -0.03 -0.11 -0.01 -0.02 -0.03 0.00 7 1 -0.10 -0.04 -0.15 0.36 0.05 0.34 0.33 0.05 0.23 8 1 -0.03 0.05 0.00 0.11 -0.21 -0.03 0.03 -0.11 -0.02 9 1 0.15 -0.01 0.02 -0.24 0.06 0.00 -0.08 0.03 -0.01 10 6 -0.06 -0.04 -0.02 0.03 0.06 0.01 0.16 0.10 0.14 11 6 0.01 -0.02 -0.03 -0.04 0.01 -0.03 0.03 -0.01 -0.03 12 1 0.09 0.02 0.08 -0.21 0.00 0.04 -0.11 0.05 0.07 13 1 -0.13 -0.15 0.00 0.19 0.19 0.00 0.00 0.00 0.01 14 1 0.65 0.06 0.12 -0.10 0.11 -0.03 0.59 0.06 0.11 15 8 0.04 0.03 0.02 -0.04 -0.04 -0.01 -0.13 -0.08 -0.09 16 8 0.09 0.00 -0.07 0.33 0.00 -0.29 -0.05 0.00 0.05 17 16 -0.05 -0.01 0.03 -0.15 0.00 0.15 0.03 0.00 -0.03 18 1 0.09 0.09 0.04 -0.29 -0.03 -0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 0.21 -0.03 0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0498 1131.3826 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1126 20.6051 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 2 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 3 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 4 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 5 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 6 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 7 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 8 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 9 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 10 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 11 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 13 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 14 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 15 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 16 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 17 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.33 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8453 1199.9596 1236.7808 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 5 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 8 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 9 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 10 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 11 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 12 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 13 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 14 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 15 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 19 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9274 1265.1449 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8422 18.3206 26.1501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 3 6 0.08 -0.02 -0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 4 6 -0.06 -0.05 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 5 6 -0.08 0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 6 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 7 1 -0.27 0.05 -0.05 0.40 0.03 0.47 -0.44 0.17 0.48 8 1 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 9 1 -0.29 0.04 0.04 0.13 0.01 0.00 0.04 -0.02 0.00 10 6 0.01 0.01 0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 12 1 -0.07 0.01 0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 13 1 0.34 0.42 -0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 14 1 0.31 0.26 0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 15 8 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.27 0.11 -0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 19 1 0.45 0.04 -0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8689 1294.1249 1354.1263 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4450 39.6200 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.05 0.00 -0.16 -0.09 0.01 2 6 0.02 0.04 0.00 0.06 -0.01 -0.01 0.08 -0.15 -0.02 3 6 0.05 -0.16 -0.01 0.09 -0.03 0.00 0.20 -0.03 -0.02 4 6 -0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 0.04 -0.04 5 6 0.00 0.06 0.00 -0.05 0.03 0.01 0.14 0.09 -0.01 6 6 0.00 0.02 0.00 -0.02 -0.03 0.00 -0.12 0.15 0.02 7 1 -0.03 0.03 -0.08 0.40 -0.02 0.16 0.07 0.03 0.07 8 1 -0.05 0.08 0.01 -0.17 0.33 0.04 -0.22 0.09 0.03 9 1 0.63 -0.05 -0.08 -0.39 0.04 0.05 -0.47 -0.08 0.05 10 6 -0.09 0.09 0.00 -0.12 0.05 -0.02 -0.09 0.06 0.02 11 6 0.09 0.06 -0.01 0.10 0.02 -0.01 -0.20 -0.07 0.02 12 1 -0.65 0.12 0.09 0.34 -0.01 -0.04 -0.44 0.15 0.07 13 1 0.01 0.04 0.00 0.21 0.28 -0.01 -0.34 -0.17 0.03 14 1 -0.05 -0.14 -0.04 -0.19 -0.09 -0.07 0.05 0.03 0.05 15 8 0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.01 -0.14 0.03 0.27 -0.01 0.13 -0.01 0.09 0.03 19 1 0.07 0.00 0.10 -0.30 0.01 0.08 0.17 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.2009 1532.3531 1638.8140 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9785 16.4706 IR Inten -- 14.7091 38.8998 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.03 0.06 0.18 0.01 -0.16 0.45 0.05 2 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 0.15 -0.21 -0.03 3 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 0.04 0.38 0.02 4 6 -0.23 0.11 0.04 0.25 0.20 -0.03 0.13 -0.47 -0.05 5 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 -0.13 0.19 0.03 6 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 -0.06 -0.33 -0.01 7 1 0.07 -0.01 0.04 -0.15 0.05 0.03 0.17 -0.03 -0.02 8 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 0.06 -0.12 -0.02 9 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 -0.10 -0.09 0.00 10 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 -0.03 0.00 11 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 -0.01 0.03 0.01 12 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 0.03 0.08 0.00 13 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 0.11 0.02 -0.01 14 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 0.03 -0.04 0.01 15 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 0.04 0.00 0.02 19 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 0.23 -0.01 -0.04 43 44 45 A A A Frequencies -- 1649.9511 2652.9851 2655.3730 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7569 87.7173 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 -0.02 0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 8 1 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.03 0.00 0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 11 6 0.03 0.01 -0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 12 1 -0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.02 0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.07 -0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 19 1 0.00 0.00 -0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0091 2734.2795 2747.4326 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5090 89.7786 13.9351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 7 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 9 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 10 6 0.01 -0.05 -0.02 0.00 0.00 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 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 14 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1066 2757.7930 2766.7615 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7526 213.3232 135.8293 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 7 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 8 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 9 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 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 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 13 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 14 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066452620.915573181.08733 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) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 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 30.579 24.338 Vibration 1 0.595 1.979 4.977 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 0.643976D-46 -46.191130 -106.359008 Total V=0 0.153439D+17 16.185937 37.269496 Vib (Bot) 0.843702D-60 -60.073811 -138.325062 Vib (Bot) 1 0.448362D+01 0.651629 1.500430 Vib (Bot) 2 0.176832D+01 0.247562 0.570032 Vib (Bot) 3 0.137954D+01 0.139733 0.321747 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192109 -0.442346 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303442 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196735D+01 0.293882 0.676688 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273190 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003747 0.000021402 0.000001092 2 6 0.000023931 0.000006408 -0.000000391 3 6 -0.000018620 -0.000005413 0.000004774 4 6 -0.000016881 0.000002876 0.000000406 5 6 0.000023446 -0.000008648 0.000000209 6 6 -0.000007443 -0.000020959 -0.000001947 7 1 -0.000002112 0.000001331 -0.000000003 8 1 0.000002160 -0.000002490 -0.000000698 9 1 -0.000001783 0.000003274 -0.000002050 10 6 0.000005818 0.000000856 -0.000015049 11 6 0.000012764 -0.000008855 0.000002898 12 1 -0.000003212 -0.000002018 -0.000003354 13 1 0.000003531 0.000000959 0.000001840 14 1 -0.000005435 -0.000000022 -0.000000565 15 8 -0.000008087 0.000002972 0.000004891 16 8 0.000011645 0.000000078 -0.000012640 17 16 -0.000015854 0.000008286 0.000009741 18 1 -0.000004772 0.000001432 0.000008757 19 1 -0.000002841 -0.000001468 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023931 RMS 0.000008831 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025485 RMS 0.000005105 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 --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010556 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R8 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R9 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R10 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R14 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R15 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R16 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R17 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A2 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A3 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A6 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A9 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A12 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A15 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A18 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A19 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A20 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A21 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A22 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A23 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A24 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A25 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A26 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A27 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A28 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A29 1.82832 0.00000 0.00000 -0.00002 -0.00002 1.82830 A30 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A31 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D2 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D3 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D4 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D7 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D10 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D11 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D12 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D13 -0.01455 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D15 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D18 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D19 -1.89262 0.00000 0.00000 0.00019 0.00019 -1.89243 D20 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D21 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D22 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D23 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D24 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D25 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D26 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D27 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D28 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D29 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D30 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D31 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D32 -0.33658 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D33 -0.00429 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D34 3.13583 0.00000 0.00000 -0.00010 -0.00010 3.13574 D35 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D36 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D37 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D38 -3.07641 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D39 -1.05413 0.00000 0.00000 -0.00028 -0.00028 -1.05441 D40 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D41 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D42 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D43 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D44 -2.59349 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D45 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43316 0.00000 0.00000 0.00020 0.00020 1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-7.760806D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1088 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,18) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0447 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7166 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9621 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3231 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.9169 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.5738 -DE/DX = 0.0 ! ! A22 A(7,10,15) 102.8278 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.9913 -DE/DX = 0.0 ! ! A24 A(15,10,18) 109.741 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.8999 -DE/DX = 0.0 ! ! A26 A(4,11,17) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.4028 -DE/DX = 0.0 ! ! A28 A(14,11,17) 108.5863 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.7547 -DE/DX = 0.0 ! ! A30 A(17,11,19) 107.2465 -DE/DX = 0.0 ! ! A31 A(10,15,17) 119.4089 -DE/DX = 0.0 ! ! A32 A(11,17,15) 101.7809 -DE/DX = 0.0 ! ! A33 A(11,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7585 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4601 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8481 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3822 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8262 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 129.6132 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -108.4389 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.922 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -48.1349 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 73.813 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2532 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2432 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2426 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 162.5137 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9588 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -141.2275 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -19.2849 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7436 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1726 -DE/DX = 0.0 ! ! D37 D(3,10,15,17) 63.2524 -DE/DX = 0.0 ! ! D38 D(7,10,15,17) -176.2656 -DE/DX = 0.0 ! ! D39 D(18,10,15,17) -60.3971 -DE/DX = 0.0 ! ! D40 D(4,11,17,15) -23.8283 -DE/DX = 0.0 ! ! D41 D(4,11,17,16) -137.4236 -DE/DX = 0.0 ! ! D42 D(14,11,17,15) 98.7142 -DE/DX = 0.0 ! ! D43 D(14,11,17,16) -14.8811 -DE/DX = 0.0 ! ! D44 D(19,11,17,15) -148.5963 -DE/DX = 0.0 ! ! D45 D(19,11,17,16) 97.8085 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -26.6906 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 15:56:10 2017.