Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 732. 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 03-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 3\exoproduct_opt_cyy113.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 -2.97653 -1.13176 -0.02027 C -1.65038 -1.55049 -0.02021 C -0.58773 -0.61727 0.01009 C -0.89299 0.75011 0.07032 C -2.23963 1.16609 0.03027 C -3.27564 0.23768 -0.01002 H 0.87113 -1.98127 -0.77495 H -3.78186 -1.86446 -0.03049 H -1.42402 -2.6161 -0.04038 C 0.78404 -1.17798 0.00032 C 0.13898 1.83653 0.26065 H -2.47229 2.23066 0.04046 H -4.31152 0.57013 -0.03005 H 0.10353 2.26406 1.30441 O 1.4955 1.38703 -0.05053 O 3.29709 -0.97176 0.53144 S 2.24247 0.00074 -0.3911 H 0.00278 2.68531 -0.50217 H 0.99136 -1.69981 0.97665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 estimate D2E/DX2 ! ! R2 R(1,6) 1.4018 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4146 estimate D2E/DX2 ! ! R5 R(2,9) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4023 estimate D2E/DX2 ! ! R7 R(3,10) 1.482 estimate D2E/DX2 ! ! R8 R(4,5) 1.41 estimate D2E/DX2 ! ! R9 R(4,11) 1.5105 estimate D2E/DX2 ! ! R10 R(5,6) 1.3917 estimate D2E/DX2 ! ! R11 R(5,12) 1.0897 estimate D2E/DX2 ! ! R12 R(6,13) 1.0881 estimate D2E/DX2 ! ! R13 R(7,10) 1.1198 estimate D2E/DX2 ! ! R14 R(10,17) 1.9156 estimate D2E/DX2 ! ! R15 R(10,19) 1.1263 estimate D2E/DX2 ! ! R16 R(11,14) 1.1285 estimate D2E/DX2 ! ! R17 R(11,15) 1.4625 estimate D2E/DX2 ! ! R18 R(11,18) 1.1493 estimate D2E/DX2 ! ! R19 R(15,17) 1.6111 estimate D2E/DX2 ! ! R20 R(16,17) 1.7056 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8437 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1782 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9779 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1785 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5104 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.3107 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7291 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.4615 estimate D2E/DX2 ! ! A9 A(4,3,10) 124.7993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6273 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.9193 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.3523 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9955 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.4628 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5392 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5433 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0985 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.3578 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.3635 estimate D2E/DX2 ! ! A20 A(3,10,17) 118.2458 estimate D2E/DX2 ! ! A21 A(3,10,19) 109.8748 estimate D2E/DX2 ! ! A22 A(7,10,17) 103.9296 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.6841 estimate D2E/DX2 ! ! A24 A(17,10,19) 108.7884 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.5664 estimate D2E/DX2 ! ! A26 A(4,11,15) 112.6942 estimate D2E/DX2 ! ! A27 A(4,11,18) 111.5053 estimate D2E/DX2 ! ! A28 A(14,11,15) 110.0213 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.2923 estimate D2E/DX2 ! ! A30 A(15,11,18) 101.2846 estimate D2E/DX2 ! ! A31 A(11,15,17) 137.6846 estimate D2E/DX2 ! ! A32 A(10,17,15) 97.659 estimate D2E/DX2 ! ! A33 A(10,17,16) 90.5378 estimate D2E/DX2 ! ! A34 A(15,17,16) 131.5249 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.9488 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2643 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.1879 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.599 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.4262 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 178.7812 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 178.7102 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -1.0824 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.3945 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.7067 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -178.3928 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.5059 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -3.2259 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 172.9806 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.9748 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -5.8188 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 45.8383 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 165.2372 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -69.1031 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -135.3377 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -15.9388 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 109.7209 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 2.8031 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -177.775 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -173.6842 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 5.7377 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -105.856 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 18.4995 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 131.6252 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 70.4642 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -165.1803 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -52.0546 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4439 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.3482 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.8654 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0733 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 20.2364 estimate D2E/DX2 ! ! D38 D(3,10,17,16) 152.3192 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 142.9352 estimate D2E/DX2 ! ! D40 D(7,10,17,16) -84.982 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -105.9494 estimate D2E/DX2 ! ! D42 D(19,10,17,16) 26.1334 estimate D2E/DX2 ! ! D43 D(4,11,15,17) -8.6328 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 116.5677 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -127.8834 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -8.966 estimate D2E/DX2 ! ! D47 D(11,15,17,16) -106.5355 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 -2.976530 -1.131755 -0.020269 2 6 0 -1.650376 -1.550494 -0.020209 3 6 0 -0.587730 -0.617270 0.010090 4 6 0 -0.892992 0.750105 0.070317 5 6 0 -2.239625 1.166093 0.030265 6 6 0 -3.275638 0.237682 -0.010022 7 1 0 0.871127 -1.981265 -0.774951 8 1 0 -3.781860 -1.864461 -0.030494 9 1 0 -1.424024 -2.616102 -0.040375 10 6 0 0.784038 -1.177983 0.000317 11 6 0 0.138982 1.836534 0.260651 12 1 0 -2.472290 2.230663 0.040456 13 1 0 -4.311521 0.570130 -0.030050 14 1 0 0.103529 2.264061 1.304412 15 8 0 1.495495 1.387031 -0.050526 16 8 0 3.297085 -0.971763 0.531443 17 16 0 2.242468 0.000741 -0.391104 18 1 0 0.002777 2.685313 -0.502171 19 1 0 0.991356 -1.699806 0.976654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390693 0.000000 3 C 2.443764 1.414582 0.000000 4 C 2.809045 2.423754 1.402329 0.000000 5 C 2.413646 2.780217 2.430956 1.409990 0.000000 6 C 1.401759 2.416434 2.820673 2.438449 1.391723 7 H 4.011942 2.667054 2.145935 3.359609 4.497890 8 H 1.088815 2.154508 3.429227 3.897650 3.400947 9 H 2.148014 1.089570 2.167317 3.409633 3.869780 10 C 3.760908 2.462835 1.481972 2.556336 3.825981 11 C 4.312316 3.840917 2.571390 1.510472 2.482003 12 H 3.400559 3.869932 3.415144 2.164977 1.089746 13 H 2.163032 3.402769 3.908727 3.424734 2.156748 14 H 4.772118 4.402458 3.233447 2.192740 2.884329 15 O 5.132661 4.304239 2.891492 2.474904 3.742521 16 O 6.299859 5.011648 3.935640 4.553483 5.956238 17 S 5.353317 4.206914 2.924537 3.256619 4.650242 18 H 4.866057 4.572446 3.393842 2.207980 2.760414 19 H 4.130455 2.827504 2.144678 3.220913 4.421342 6 7 8 9 10 6 C 0.000000 7 H 4.764924 0.000000 8 H 2.162333 4.713613 0.000000 9 H 3.401982 2.492055 2.474763 0.000000 10 C 4.299440 1.119771 4.617318 2.635409 0.000000 11 C 3.780109 4.022946 5.399549 4.728591 3.093733 12 H 2.149393 5.439087 4.300006 4.959489 4.714250 13 H 1.088107 5.824460 2.491541 4.299979 5.387165 14 H 4.153639 4.789128 5.824338 5.287519 3.743184 15 O 4.907785 3.501435 6.198635 4.954671 2.662340 16 O 6.704970 2.934456 7.157105 5.031868 2.576825 17 S 5.536322 2.440546 6.316767 4.518190 1.915625 18 H 4.120815 4.754513 5.936868 5.509448 3.973401 19 H 4.789011 1.778143 4.881091 2.776330 1.126283 11 12 13 14 15 11 C 0.000000 12 H 2.650012 0.000000 13 H 4.636298 2.478934 0.000000 14 H 1.128483 2.869415 4.913538 0.000000 15 O 1.462536 4.057501 5.864229 2.131339 0.000000 16 O 4.234793 6.616819 7.783546 4.611598 3.024620 17 S 2.866980 5.233330 6.588576 3.545765 1.611137 18 H 1.149293 2.574317 4.828050 1.857780 2.029218 19 H 3.707412 5.321832 5.855473 4.075280 3.292084 16 17 18 19 16 O 0.000000 17 S 1.705601 0.000000 18 H 5.029416 3.497925 0.000000 19 H 2.458586 2.515532 4.732175 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976524 -1.131924 -0.017354 2 6 0 -1.650364 -1.550639 -0.015321 3 6 0 -0.587719 -0.617236 0.008860 4 6 0 -0.892975 0.750476 0.060919 5 6 0 -2.239631 1.166197 0.018920 6 6 0 -3.275648 0.237547 -0.015289 7 1 0 0.870821 -1.985953 -0.768514 8 1 0 -3.781848 -1.864688 -0.022788 9 1 0 -1.424006 -2.616347 -0.029117 10 6 0 0.784053 -1.177982 0.001903 11 6 0 0.139065 1.838052 0.244215 12 1 0 -2.472307 2.230807 0.022750 13 1 0 -4.311544 0.569855 -0.036891 14 1 0 0.104053 2.271904 1.285378 15 8 0 1.495451 1.386685 -0.064809 16 8 0 3.297324 -0.968513 0.530692 17 16 0 2.242298 -0.001638 -0.397288 18 1 0 0.002521 2.682185 -0.523685 19 1 0 0.991796 -1.693868 0.981299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2514188 0.6511547 0.5194961 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 335.3546329339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153326608046E-01 A.U. after 24 cycles NFock= 23 Conv=0.34D-08 -V/T= 0.9995 ********************************************************************** 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 -- -1.11750 -1.08881 -1.02531 -0.99455 -0.97361 Alpha occ. eigenvalues -- -0.90733 -0.86360 -0.81784 -0.79265 -0.70338 Alpha occ. eigenvalues -- -0.65744 -0.62441 -0.60172 -0.58730 -0.57322 Alpha occ. eigenvalues -- -0.54631 -0.54199 -0.52795 -0.50144 -0.49191 Alpha occ. eigenvalues -- -0.47909 -0.45763 -0.44618 -0.42271 -0.38979 Alpha occ. eigenvalues -- -0.37273 -0.36640 -0.35638 -0.33270 Alpha virt. eigenvalues -- -0.03954 -0.00567 -0.00308 0.01589 0.04001 Alpha virt. eigenvalues -- 0.08001 0.09621 0.11523 0.13151 0.15243 Alpha virt. eigenvalues -- 0.16129 0.16461 0.16868 0.17197 0.17355 Alpha virt. eigenvalues -- 0.17564 0.17701 0.18365 0.18814 0.19291 Alpha virt. eigenvalues -- 0.19321 0.19988 0.20126 0.21084 0.21343 Alpha virt. eigenvalues -- 0.21479 0.21751 0.21884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111625 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204399 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.906952 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113921 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139671 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160293 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 0.815569 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852258 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843679 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529562 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.966566 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853203 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 0.848577 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855054 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.599503 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.719299 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.848373 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849046 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 0.782450 Mulliken charges: 1 1 C -0.111625 2 C -0.204399 3 C 0.093048 4 C -0.113921 5 C -0.139671 6 C -0.160293 7 H 0.184431 8 H 0.147742 9 H 0.156321 10 C -0.529562 11 C 0.033434 12 H 0.146797 13 H 0.151423 14 H 0.144946 15 O -0.599503 16 O -0.719299 17 S 1.151627 18 H 0.150954 19 H 0.217550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036116 2 C -0.048077 3 C 0.093048 4 C -0.113921 5 C 0.007126 6 C -0.008870 10 C -0.127581 11 C 0.329334 15 O -0.599503 16 O -0.719299 17 S 1.151627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1449 Y= 1.3870 Z= -2.1604 Tot= 5.7499 N-N= 3.353546329339D+02 E-N=-5.996666695596D+02 KE=-3.394946689436D+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 0.000473503 0.000097869 -0.000295840 2 6 0.000398487 0.000512289 -0.001394365 3 6 0.000677240 0.003051910 0.000073461 4 6 0.003935396 0.006047524 0.004648445 5 6 0.000896651 0.000074897 0.000288673 6 6 0.000862697 0.000612078 -0.000531926 7 1 0.000443156 0.002985761 0.005023017 8 1 -0.000184279 -0.000187165 -0.000094691 9 1 0.000031156 -0.000229441 0.000024755 10 6 0.015546831 0.004555754 -0.012698383 11 6 0.007256760 -0.011030480 -0.010296209 12 1 -0.000148460 0.000076877 0.000336664 13 1 -0.000099412 0.000109968 0.000044690 14 1 0.007039116 -0.008151396 -0.011224490 15 8 -0.003068563 0.025240644 0.003651540 16 8 -0.077589373 0.084116784 -0.066118071 17 16 0.035257880 -0.100870644 0.082613962 18 1 0.004418822 -0.013620591 0.012273297 19 1 0.003852391 0.006607364 -0.006324530 ------------------------------------------------------------------- Cartesian Forces: Max 0.100870644 RMS 0.025783694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131700226 RMS 0.014623232 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00699 0.01030 0.01415 0.01555 0.01673 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02131 Eigenvalues --- 0.02163 0.03805 0.05368 0.06455 0.07188 Eigenvalues --- 0.07377 0.10690 0.10925 0.11859 0.12425 Eigenvalues --- 0.13371 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18877 0.21998 0.22457 0.23119 0.23691 Eigenvalues --- 0.24490 0.24770 0.28770 0.30719 0.30791 Eigenvalues --- 0.30935 0.31587 0.33573 0.34842 0.34862 Eigenvalues --- 0.34950 0.35032 0.35225 0.36018 0.40214 Eigenvalues --- 0.40729 0.43746 0.44887 0.45916 0.46848 Eigenvalues --- 0.48174 RFO step: Lambda=-5.85395768D-02 EMin= 6.99237130D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.03781707 RMS(Int)= 0.00548577 Iteration 2 RMS(Cart)= 0.00520211 RMS(Int)= 0.00045711 Iteration 3 RMS(Cart)= 0.00001671 RMS(Int)= 0.00045697 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62803 -0.00018 0.00000 -0.00010 -0.00008 2.62794 R2 2.64894 0.00053 0.00000 0.00088 0.00091 2.64985 R3 2.05756 0.00026 0.00000 0.00050 0.00050 2.05806 R4 2.67317 -0.00104 0.00000 -0.00152 -0.00154 2.67163 R5 2.05899 0.00023 0.00000 0.00044 0.00044 2.05942 R6 2.65002 -0.00406 0.00000 -0.00495 -0.00493 2.64509 R7 2.80052 -0.00410 0.00000 -0.00535 -0.00538 2.79515 R8 2.66449 -0.00129 0.00000 -0.00218 -0.00219 2.66230 R9 2.85438 -0.00898 0.00000 -0.01954 -0.01949 2.83489 R10 2.62998 -0.00062 0.00000 -0.00100 -0.00098 2.62899 R11 2.05932 0.00011 0.00000 0.00021 0.00021 2.05953 R12 2.05622 0.00013 0.00000 0.00024 0.00024 2.05646 R13 2.11606 -0.00559 0.00000 -0.01151 -0.01151 2.10455 R14 3.62001 -0.03004 0.00000 -0.09281 -0.09300 3.52701 R15 2.12837 -0.00783 0.00000 -0.01643 -0.01643 2.11194 R16 2.13252 -0.01369 0.00000 -0.02888 -0.02888 2.10365 R17 2.76379 -0.02807 0.00000 -0.05304 -0.05291 2.71088 R18 2.17185 -0.01873 0.00000 -0.04173 -0.04173 2.13012 R19 3.04461 -0.00705 0.00000 -0.01121 -0.01118 3.03343 R20 3.22312 -0.13170 0.00000 -0.24731 -0.24731 2.97581 A1 2.09167 -0.00028 0.00000 0.00012 0.00012 2.09179 A2 2.09751 0.00012 0.00000 -0.00011 -0.00012 2.09739 A3 2.09401 0.00015 0.00000 0.00000 -0.00001 2.09400 A4 2.11496 -0.00125 0.00000 -0.00250 -0.00255 2.11242 A5 2.08585 0.00060 0.00000 0.00119 0.00121 2.08706 A6 2.08237 0.00064 0.00000 0.00132 0.00134 2.08370 A7 2.07221 0.00164 0.00000 0.00237 0.00242 2.07463 A8 2.03264 0.00358 0.00000 0.00654 0.00670 2.03934 A9 2.17816 -0.00525 0.00000 -0.00903 -0.00925 2.16891 A10 2.08789 0.00044 0.00000 0.00139 0.00138 2.08927 A11 2.16280 -0.00048 0.00000 -0.00088 -0.00108 2.16172 A12 2.03073 0.00008 0.00000 -0.00013 0.00005 2.03078 A13 2.11177 -0.00056 0.00000 -0.00163 -0.00166 2.11011 A14 2.08502 0.00040 0.00000 0.00125 0.00126 2.08628 A15 2.08635 0.00017 0.00000 0.00042 0.00043 2.08678 A16 2.08642 0.00005 0.00000 0.00053 0.00054 2.08697 A17 2.09611 0.00005 0.00000 0.00001 0.00000 2.09612 A18 2.10064 -0.00010 0.00000 -0.00054 -0.00054 2.10010 A19 1.92621 0.00457 0.00000 0.01920 0.01924 1.94545 A20 2.06378 -0.00388 0.00000 -0.01116 -0.01170 2.05208 A21 1.91768 0.00252 0.00000 0.00862 0.00846 1.92613 A22 1.81391 0.00153 0.00000 0.00730 0.00760 1.82151 A23 1.82708 -0.00034 0.00000 0.00159 0.00145 1.82854 A24 1.89872 -0.00409 0.00000 -0.02425 -0.02428 1.87444 A25 1.94720 0.00210 0.00000 0.01082 0.01068 1.95788 A26 1.96688 0.01297 0.00000 0.03033 0.03028 1.99716 A27 1.94614 -0.00275 0.00000 -0.00097 -0.00060 1.94553 A28 1.92023 -0.00938 0.00000 -0.03560 -0.03540 1.88484 A29 1.90751 0.00184 0.00000 0.00687 0.00660 1.91412 A30 1.76775 -0.00577 0.00000 -0.01462 -0.01499 1.75276 A31 2.40305 -0.01989 0.00000 -0.05783 -0.05790 2.34515 A32 1.70447 0.01731 0.00000 0.05399 0.05452 1.75899 A33 1.58018 0.00418 0.00000 0.03472 0.03652 1.61670 A34 2.29554 -0.01053 0.00000 -0.04813 -0.05035 2.24519 D1 0.01656 -0.00045 0.00000 -0.00323 -0.00326 0.01330 D2 -3.12875 -0.00075 0.00000 -0.00384 -0.00394 -3.13269 D3 -3.12742 -0.00002 0.00000 -0.00083 -0.00081 -3.12823 D4 0.01045 -0.00032 0.00000 -0.00144 -0.00149 0.00897 D5 -0.02489 0.00038 0.00000 0.00207 0.00213 -0.02276 D6 3.12032 0.00030 0.00000 0.00200 0.00203 3.12235 D7 3.11908 -0.00005 0.00000 -0.00032 -0.00032 3.11876 D8 -0.01889 -0.00012 0.00000 -0.00040 -0.00042 -0.01931 D9 0.02434 -0.00012 0.00000 -0.00008 -0.00015 0.02419 D10 -3.13647 -0.00149 0.00000 -0.00611 -0.00633 3.14038 D11 -3.11354 0.00018 0.00000 0.00053 0.00053 -3.11301 D12 0.00883 -0.00119 0.00000 -0.00550 -0.00565 0.00318 D13 -0.05630 0.00074 0.00000 0.00441 0.00456 -0.05174 D14 3.01908 0.00164 0.00000 0.01152 0.01164 3.03072 D15 3.10625 0.00213 0.00000 0.01079 0.01104 3.11728 D16 -0.10156 0.00302 0.00000 0.01790 0.01811 -0.08344 D17 0.80003 -0.00023 0.00000 -0.00933 -0.00909 0.79094 D18 2.88393 0.00277 0.00000 0.00824 0.00848 2.89241 D19 -1.20608 -0.00388 0.00000 -0.02720 -0.02723 -1.23330 D20 -2.36209 -0.00161 0.00000 -0.01562 -0.01549 -2.37758 D21 -0.27818 0.00140 0.00000 0.00195 0.00208 -0.27610 D22 1.91499 -0.00526 0.00000 -0.03349 -0.03362 1.88137 D23 0.04892 -0.00089 0.00000 -0.00573 -0.00586 0.04307 D24 -3.10276 -0.00022 0.00000 -0.00154 -0.00159 -3.10435 D25 -3.03136 -0.00170 0.00000 -0.01228 -0.01237 -3.04373 D26 0.10014 -0.00103 0.00000 -0.00809 -0.00811 0.09204 D27 -1.84753 0.00187 0.00000 0.01514 0.01538 -1.83215 D28 0.32288 0.00098 0.00000 -0.00048 -0.00001 0.32287 D29 2.29729 -0.00004 0.00000 -0.00084 -0.00057 2.29673 D30 1.22983 0.00275 0.00000 0.02210 0.02229 1.25212 D31 -2.88294 0.00186 0.00000 0.00648 0.00690 -2.87604 D32 -0.90852 0.00085 0.00000 0.00612 0.00634 -0.90218 D33 -0.00775 0.00031 0.00000 0.00242 0.00244 -0.00530 D34 3.13022 0.00038 0.00000 0.00250 0.00254 3.13276 D35 -3.13924 -0.00036 0.00000 -0.00178 -0.00183 -3.14107 D36 -0.00128 -0.00029 0.00000 -0.00170 -0.00173 -0.00301 D37 0.35319 -0.00157 0.00000 -0.01601 -0.01675 0.33644 D38 2.65847 -0.00917 0.00000 -0.05118 -0.05013 2.60834 D39 2.49469 0.00312 0.00000 0.00769 0.00684 2.50153 D40 -1.48322 -0.00448 0.00000 -0.02748 -0.02654 -1.50975 D41 -1.84917 0.00182 0.00000 0.00321 0.00227 -1.84690 D42 0.45611 -0.00579 0.00000 -0.03195 -0.03111 0.42501 D43 -0.15067 -0.00597 0.00000 -0.03605 -0.03522 -0.18589 D44 2.03449 -0.00081 0.00000 -0.02673 -0.02660 2.00789 D45 -2.23199 -0.00532 0.00000 -0.04030 -0.03948 -2.27147 D46 -0.15649 0.00521 0.00000 0.03843 0.03774 -0.11874 D47 -1.85940 -0.01358 0.00000 -0.04578 -0.04382 -1.90322 Item Value Threshold Converged? Maximum Force 0.131700 0.000450 NO RMS Force 0.014623 0.000300 NO Maximum Displacement 0.265992 0.001800 NO RMS Displacement 0.040657 0.001200 NO Predicted change in Energy=-3.077630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977349 -1.128370 -0.027028 2 6 0 -1.654446 -1.557109 -0.030577 3 6 0 -0.587713 -0.629949 0.003885 4 6 0 -0.882186 0.736770 0.071615 5 6 0 -2.224273 1.164148 0.040769 6 6 0 -3.266348 0.243587 -0.004950 7 1 0 0.890736 -1.994903 -0.760858 8 1 0 -3.788322 -1.855151 -0.041279 9 1 0 -1.434856 -2.624250 -0.056199 10 6 0 0.782304 -1.187483 -0.001515 11 6 0 0.153587 1.807007 0.251172 12 1 0 -2.449098 2.230417 0.058420 13 1 0 -4.299888 0.583904 -0.020205 14 1 0 0.154115 2.222243 1.284031 15 8 0 1.491848 1.395957 -0.061862 16 8 0 3.194813 -0.831006 0.533025 17 16 0 2.189915 -0.017236 -0.365718 18 1 0 0.017275 2.642189 -0.493476 19 1 0 1.004156 -1.683311 0.975185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390648 0.000000 3 C 2.441258 1.413766 0.000000 4 C 2.806810 2.422543 1.399723 0.000000 5 C 2.413992 2.781193 2.428678 1.408829 0.000000 6 C 1.402238 2.416897 2.817487 2.435841 1.391203 7 H 4.031311 2.683827 2.152613 3.361296 4.508381 8 H 1.089079 2.154616 3.427399 3.895693 3.401345 9 H 2.148905 1.089801 2.167602 3.408554 3.870988 10 C 3.760204 2.464795 1.479127 2.545314 3.817258 11 C 4.300766 3.829575 2.559185 1.500158 2.472197 12 H 3.401146 3.871014 3.413125 2.164801 1.089856 13 H 2.163570 3.403294 3.905671 3.422351 2.156056 14 H 4.769858 4.391194 3.213110 2.179564 2.884786 15 O 5.132948 4.315176 2.903995 2.467465 3.724758 16 O 6.204649 4.935604 3.824646 4.392351 5.795641 17 S 5.296220 4.154833 2.868317 3.193367 4.587587 18 H 4.837609 4.543460 3.364560 2.181508 2.737620 19 H 4.143039 2.845285 2.141738 3.198675 4.404988 6 7 8 9 10 6 C 0.000000 7 H 4.781588 0.000000 8 H 2.162979 4.736128 0.000000 9 H 3.403157 2.510180 2.475993 0.000000 10 C 4.294130 1.113682 4.619305 2.642553 0.000000 11 C 3.769064 4.002763 5.388467 4.717379 3.070196 12 H 2.149281 5.447847 4.300619 4.960808 4.703997 13 H 1.088234 5.843064 2.492214 4.301390 5.382084 14 H 4.156455 4.744313 5.824465 5.273475 3.697767 15 O 4.896083 3.513953 6.200832 4.972695 2.679786 16 O 6.571969 2.887483 7.081163 4.999674 2.496600 17 S 5.474394 2.398993 6.262788 4.475633 1.866412 18 H 4.095624 4.726209 5.908733 5.480445 3.936201 19 H 4.786524 1.767428 4.902099 2.810320 1.117590 11 12 13 14 15 11 C 0.000000 12 H 2.643936 0.000000 13 H 4.626345 2.478430 0.000000 14 H 1.113202 2.877308 4.921720 0.000000 15 O 1.434536 4.030117 5.848536 2.069712 0.000000 16 O 4.035791 6.438268 7.647129 4.374036 2.865893 17 S 2.802685 5.172260 6.526737 3.446943 1.605223 18 H 1.127213 2.560692 4.806082 1.831559 1.978320 19 H 3.664694 5.299310 5.853542 4.008904 3.285606 16 17 18 19 16 O 0.000000 17 S 1.574732 0.000000 18 H 4.818042 3.436455 0.000000 19 H 2.391842 2.445374 4.673420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979940 -1.087174 -0.013835 2 6 0 -1.663943 -1.536677 -0.014982 3 6 0 -0.582705 -0.626049 0.005402 4 6 0 -0.855521 0.745875 0.056600 5 6 0 -2.190805 1.193886 0.023415 6 6 0 -3.247312 0.289327 -0.008363 7 1 0 0.872250 -2.023571 -0.745452 8 1 0 -3.802254 -1.801233 -0.017108 9 1 0 -1.461195 -2.607377 -0.027674 10 6 0 0.778373 -1.205084 0.003917 11 6 0 0.197364 1.801857 0.220336 12 1 0 -2.398820 2.263697 0.028160 13 1 0 -4.275417 0.645638 -0.025560 14 1 0 0.206949 2.229955 1.247886 15 8 0 1.528233 1.365917 -0.090528 16 8 0 3.197488 -0.879918 0.528473 17 16 0 2.203281 -0.061780 -0.378161 18 1 0 0.072348 2.629674 -0.534448 19 1 0 0.994816 -1.692052 0.986273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3114580 0.6684865 0.5329506 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 337.7773817202 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005439 0.000009 0.006197 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.513124652115E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9985 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 0.000098846 0.000069657 -0.000167207 2 6 -0.000328469 0.000034948 -0.001480793 3 6 -0.001400360 -0.001188484 0.000329505 4 6 -0.000152385 0.002665753 0.003733829 5 6 -0.000725411 0.000281606 -0.000158218 6 6 0.000190450 0.000079973 -0.000453941 7 1 -0.001456794 0.000260800 0.002724675 8 1 -0.000072597 0.000000007 -0.000145105 9 1 0.000058755 0.000086738 -0.000022379 10 6 0.004735040 0.003452464 -0.009295930 11 6 0.004286315 -0.004487503 -0.005264927 12 1 -0.000123944 0.000065864 0.000431266 13 1 -0.000036384 -0.000008271 0.000064835 14 1 0.002348877 -0.003625699 -0.002858522 15 8 0.002912761 0.017813632 0.001400090 16 8 -0.043745120 0.050942232 -0.039992460 17 16 0.032546581 -0.064662401 0.047294468 18 1 -0.000157805 -0.003508807 0.005465441 19 1 0.001021645 0.001727490 -0.001604627 ------------------------------------------------------------------- Cartesian Forces: Max 0.064662401 RMS 0.015791100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077065559 RMS 0.008348995 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.60D-02 DEPred=-3.08D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7551D-01 Trust test= 1.17D+00 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.01016 0.01413 0.01557 0.01670 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02131 Eigenvalues --- 0.02162 0.03860 0.05259 0.06463 0.06829 Eigenvalues --- 0.07077 0.10116 0.10903 0.12075 0.12384 Eigenvalues --- 0.12843 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19613 0.21999 0.22278 0.22717 0.24027 Eigenvalues --- 0.24602 0.25009 0.25992 0.29025 0.30753 Eigenvalues --- 0.30909 0.31415 0.31648 0.33588 0.34842 Eigenvalues --- 0.34863 0.34950 0.35032 0.37509 0.40235 Eigenvalues --- 0.40747 0.43754 0.44881 0.45916 0.46847 Eigenvalues --- 0.49189 RFO step: Lambda=-7.86260469D-03 EMin= 6.92548234D-03 Quartic linear search produced a step of 0.84205. Iteration 1 RMS(Cart)= 0.05007662 RMS(Int)= 0.01273583 Iteration 2 RMS(Cart)= 0.01195309 RMS(Int)= 0.00153024 Iteration 3 RMS(Cart)= 0.00009545 RMS(Int)= 0.00152855 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00152855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.00002 -0.00007 0.00013 0.00009 2.62803 R2 2.64985 0.00017 0.00076 -0.00042 0.00038 2.65023 R3 2.05806 0.00006 0.00042 -0.00033 0.00008 2.05814 R4 2.67163 -0.00005 -0.00130 0.00163 0.00031 2.67194 R5 2.05942 -0.00007 0.00037 -0.00092 -0.00055 2.05887 R6 2.64509 0.00013 -0.00415 0.00826 0.00418 2.64928 R7 2.79515 -0.00013 -0.00453 0.00835 0.00398 2.79912 R8 2.66230 0.00079 -0.00185 0.00579 0.00393 2.66623 R9 2.83489 -0.00021 -0.01641 0.02415 0.00763 2.84252 R10 2.62899 0.00001 -0.00083 0.00114 0.00033 2.62932 R11 2.05953 0.00010 0.00018 0.00024 0.00041 2.05994 R12 2.05646 0.00003 0.00020 -0.00014 0.00006 2.05653 R13 2.10455 -0.00219 -0.00969 0.00244 -0.00725 2.09730 R14 3.52701 -0.00762 -0.07831 0.07153 -0.00716 3.51985 R15 2.11194 -0.00197 -0.01383 0.00995 -0.00388 2.10805 R16 2.10365 -0.00400 -0.02432 0.01425 -0.01006 2.09358 R17 2.71088 -0.00680 -0.04455 0.03093 -0.01337 2.69751 R18 2.13012 -0.00619 -0.03513 0.01704 -0.01809 2.11203 R19 3.03343 0.00457 -0.00941 0.02817 0.01883 3.05226 R20 2.97581 -0.07707 -0.20824 -0.08385 -0.29209 2.68372 A1 2.09179 0.00008 0.00010 0.00035 0.00047 2.09226 A2 2.09739 0.00001 -0.00010 0.00045 0.00034 2.09773 A3 2.09400 -0.00009 -0.00001 -0.00079 -0.00081 2.09320 A4 2.11242 -0.00035 -0.00214 0.00094 -0.00124 2.11118 A5 2.08706 0.00025 0.00102 0.00046 0.00149 2.08855 A6 2.08370 0.00010 0.00113 -0.00141 -0.00026 2.08344 A7 2.07463 0.00068 0.00204 0.00094 0.00296 2.07759 A8 2.03934 0.00212 0.00564 0.00483 0.01057 2.04991 A9 2.16891 -0.00283 -0.00779 -0.00584 -0.01374 2.15517 A10 2.08927 -0.00050 0.00116 -0.00456 -0.00337 2.08591 A11 2.16172 0.00031 -0.00091 0.00347 0.00218 2.16390 A12 2.03078 0.00022 0.00004 0.00126 0.00160 2.03238 A13 2.11011 -0.00010 -0.00140 0.00166 0.00021 2.11032 A14 2.08628 0.00015 0.00106 -0.00049 0.00059 2.08687 A15 2.08678 -0.00004 0.00036 -0.00118 -0.00079 2.08599 A16 2.08697 0.00023 0.00046 0.00097 0.00143 2.08840 A17 2.09612 -0.00013 0.00000 -0.00114 -0.00114 2.09498 A18 2.10010 -0.00010 -0.00046 0.00017 -0.00029 2.09981 A19 1.94545 0.00168 0.01620 -0.02194 -0.00633 1.93911 A20 2.05208 -0.00001 -0.00985 0.00745 -0.00350 2.04858 A21 1.92613 -0.00151 0.00712 -0.02112 -0.01324 1.91290 A22 1.82151 0.00105 0.00640 0.01410 0.02137 1.84288 A23 1.82854 -0.00029 0.00122 -0.01419 -0.01341 1.81512 A24 1.87444 -0.00090 -0.02044 0.03614 0.01543 1.88987 A25 1.95788 0.00050 0.00899 -0.01884 -0.01075 1.94714 A26 1.99716 0.00657 0.02550 0.00996 0.03545 2.03261 A27 1.94553 -0.00282 -0.00051 -0.02190 -0.02197 1.92356 A28 1.88484 -0.00389 -0.02981 0.02034 -0.00913 1.87570 A29 1.91412 0.00061 0.00556 -0.01786 -0.01286 1.90125 A30 1.75276 -0.00129 -0.01262 0.03327 0.02032 1.77308 A31 2.34515 -0.01071 -0.04875 -0.00878 -0.05774 2.28741 A32 1.75899 0.00699 0.04591 -0.01000 0.03655 1.79555 A33 1.61670 0.01180 0.03075 0.09175 0.12840 1.74510 A34 2.24519 -0.01086 -0.04240 -0.05613 -0.10642 2.13877 D1 0.01330 -0.00040 -0.00275 -0.00004 -0.00278 0.01052 D2 -3.13269 -0.00059 -0.00332 -0.00197 -0.00544 -3.13814 D3 -3.12823 -0.00008 -0.00068 0.00006 -0.00053 -3.12876 D4 0.00897 -0.00027 -0.00125 -0.00187 -0.00320 0.00577 D5 -0.02276 0.00030 0.00179 0.00384 0.00577 -0.01700 D6 3.12235 0.00027 0.00171 0.00216 0.00392 3.12627 D7 3.11876 -0.00003 -0.00027 0.00375 0.00352 3.12228 D8 -0.01931 -0.00006 -0.00035 0.00206 0.00168 -0.01763 D9 0.02419 -0.00003 -0.00013 -0.00541 -0.00582 0.01837 D10 3.14038 -0.00126 -0.00533 -0.00818 -0.01377 3.12661 D11 -3.11301 0.00016 0.00045 -0.00349 -0.00317 -3.11618 D12 0.00318 -0.00107 -0.00476 -0.00626 -0.01112 -0.00794 D13 -0.05174 0.00058 0.00384 0.00720 0.01143 -0.04031 D14 3.03072 0.00123 0.00980 0.01070 0.02094 3.05166 D15 3.11728 0.00183 0.00929 0.01001 0.01949 3.13678 D16 -0.08344 0.00248 0.01525 0.01352 0.02900 -0.05445 D17 0.79094 -0.00187 -0.00766 -0.02186 -0.02875 0.76219 D18 2.89241 0.00096 0.00714 -0.01533 -0.00763 2.88478 D19 -1.23330 -0.00159 -0.02293 0.02195 -0.00069 -1.23400 D20 -2.37758 -0.00312 -0.01304 -0.02467 -0.03679 -2.41437 D21 -0.27610 -0.00028 0.00175 -0.01815 -0.01567 -0.29177 D22 1.88137 -0.00284 -0.02831 0.01914 -0.00873 1.87263 D23 0.04307 -0.00071 -0.00493 -0.00347 -0.00866 0.03441 D24 -3.10435 -0.00027 -0.00134 -0.00564 -0.00708 -3.11143 D25 -3.04373 -0.00132 -0.01041 -0.00681 -0.01750 -3.06122 D26 0.09204 -0.00088 -0.00682 -0.00898 -0.01591 0.07612 D27 -1.83215 0.00051 0.01295 -0.01524 -0.00167 -1.83382 D28 0.32287 0.00085 -0.00001 0.00479 0.00517 0.32804 D29 2.29673 0.00145 -0.00048 0.03848 0.03818 2.33490 D30 1.25212 0.00112 0.01877 -0.01203 0.00741 1.25953 D31 -2.87604 0.00146 0.00581 0.00800 0.01425 -2.86179 D32 -0.90218 0.00206 0.00534 0.04169 0.04726 -0.85493 D33 -0.00530 0.00024 0.00206 -0.00221 -0.00014 -0.00545 D34 3.13276 0.00027 0.00214 -0.00052 0.00171 3.13446 D35 -3.14107 -0.00020 -0.00154 -0.00005 -0.00173 3.14039 D36 -0.00301 -0.00017 -0.00146 0.00164 0.00012 -0.00289 D37 0.33644 -0.00149 -0.01411 0.00793 -0.00754 0.32890 D38 2.60834 -0.00786 -0.04221 -0.02632 -0.06446 2.54388 D39 2.50153 0.00155 0.00576 -0.00451 -0.00091 2.50062 D40 -1.50975 -0.00482 -0.02235 -0.03877 -0.05783 -1.56758 D41 -1.84690 0.00132 0.00191 -0.00007 -0.00018 -1.84708 D42 0.42501 -0.00504 -0.02619 -0.03433 -0.05710 0.36791 D43 -0.18589 -0.00478 -0.02966 -0.01375 -0.04100 -0.22689 D44 2.00789 -0.00242 -0.02240 -0.01520 -0.03661 1.97127 D45 -2.27147 -0.00369 -0.03325 -0.01309 -0.04523 -2.31670 D46 -0.11874 0.00486 0.03178 0.01025 0.03979 -0.07895 D47 -1.90322 -0.01288 -0.03690 -0.08271 -0.11149 -2.01471 Item Value Threshold Converged? Maximum Force 0.077066 0.000450 NO RMS Force 0.008349 0.000300 NO Maximum Displacement 0.442041 0.001800 NO RMS Displacement 0.052700 0.001200 NO Predicted change in Energy=-1.981564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989049 -1.123330 -0.041807 2 6 0 -1.671729 -1.569067 -0.046116 3 6 0 -0.594260 -0.654722 0.001174 4 6 0 -0.869406 0.717941 0.075452 5 6 0 -2.208872 1.160594 0.052026 6 6 0 -3.261120 0.251910 -0.002731 7 1 0 0.877921 -2.038997 -0.724124 8 1 0 -3.809544 -1.839129 -0.066503 9 1 0 -1.464308 -2.638120 -0.079791 10 6 0 0.776837 -1.215090 0.012568 11 6 0 0.183868 1.778694 0.242843 12 1 0 -2.422891 2.229055 0.081182 13 1 0 -4.290809 0.603966 -0.013695 14 1 0 0.193220 2.184090 1.273841 15 8 0 1.522141 1.403061 -0.082079 16 8 0 3.182129 -0.597088 0.498750 17 16 0 2.182472 -0.047011 -0.346809 18 1 0 0.005367 2.616738 -0.474748 19 1 0 0.972305 -1.706041 0.995001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390695 0.000000 3 C 2.440586 1.413932 0.000000 4 C 2.810145 2.426707 1.401936 0.000000 5 C 2.415324 2.783739 2.430006 1.410907 0.000000 6 C 1.402439 2.417438 2.816761 2.437949 1.391377 7 H 4.032054 2.679785 2.146996 3.360532 4.513101 8 H 1.089123 2.154901 3.427164 3.899124 3.402138 9 H 2.149620 1.089509 2.167350 3.411913 3.873239 10 C 3.767396 2.474716 1.481231 2.539818 3.815742 11 C 4.309313 3.838522 2.566204 1.504196 2.478641 12 H 3.402080 3.873781 3.415620 2.167214 1.090075 13 H 2.163082 3.403338 3.904996 3.424462 2.156065 14 H 4.774599 4.393917 3.209152 2.171383 2.882780 15 O 5.170601 4.362986 2.953059 2.492730 3.741287 16 O 6.217119 4.980117 3.809464 4.280586 5.687872 17 S 5.291136 4.154749 2.863677 3.174494 4.571791 18 H 4.810621 4.529608 3.359837 2.161800 2.701981 19 H 4.136043 2.844926 2.132391 3.180119 4.384824 6 7 8 9 10 6 C 0.000000 7 H 4.785428 0.000000 8 H 2.162703 4.737588 0.000000 9 H 3.403931 2.502030 2.477638 0.000000 10 C 4.296209 1.109845 4.629316 2.656365 0.000000 11 C 3.776151 3.998937 5.397377 4.725339 3.060618 12 H 2.149133 5.455286 4.300551 4.963284 4.701606 13 H 1.088266 5.848567 2.490607 4.301697 5.384300 14 H 4.158776 4.721773 5.831375 5.275739 3.672307 15 O 4.920471 3.560197 6.240105 5.024941 2.723812 16 O 6.518262 2.980586 7.123599 5.107827 2.530559 17 S 5.462640 2.410856 6.260552 4.481535 1.862625 18 H 4.060190 4.743354 5.880048 5.470783 3.938978 19 H 4.769794 1.753614 4.900060 2.821530 1.115534 11 12 13 14 15 11 C 0.000000 12 H 2.650311 0.000000 13 H 4.633415 2.477707 0.000000 14 H 1.107876 2.875498 4.925551 0.000000 15 O 1.427463 4.033881 5.868017 2.052939 0.000000 16 O 3.833979 6.291080 7.586167 4.155634 2.663366 17 S 2.770434 5.154902 6.514453 3.400212 1.615186 18 H 1.117639 2.521069 4.766649 1.811087 1.981870 19 H 3.651131 5.277064 5.835579 3.977166 3.336006 16 17 18 19 16 O 0.000000 17 S 1.420165 0.000000 18 H 4.622574 3.442632 0.000000 19 H 2.521778 2.453027 4.667071 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 -3.017154 -1.022337 -0.015361 2 6 0 -1.717950 -1.518402 -0.011116 3 6 0 -0.606024 -0.645315 0.012226 4 6 0 -0.828030 0.738308 0.053751 5 6 0 -2.149555 1.231476 0.021892 6 6 0 -3.236080 0.362895 -0.009095 7 1 0 0.809978 -2.102285 -0.681871 8 1 0 -3.864608 -1.706425 -0.021353 9 1 0 -1.551847 -2.595144 -0.019278 10 6 0 0.742554 -1.257583 0.034850 11 6 0 0.265658 1.761478 0.193660 12 1 0 -2.322286 2.307773 0.025562 13 1 0 -4.251507 0.753941 -0.026829 14 1 0 0.293280 2.190944 1.214535 15 8 0 1.587655 1.326911 -0.124345 16 8 0 3.171081 -0.721045 0.501878 17 16 0 2.191086 -0.153451 -0.355045 18 1 0 0.117610 2.588231 -0.543685 19 1 0 0.921588 -1.731872 1.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3857738 0.6695193 0.5362610 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 338.8310707133 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.009093 -0.000173 0.008198 Ang= 1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651681874298E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9981 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 0.000159637 0.000234760 -0.000080260 2 6 0.000564417 0.000596242 -0.001260053 3 6 0.000492505 0.001464288 0.000776915 4 6 0.000533975 0.000312581 0.002655629 5 6 0.001392649 -0.000262252 -0.000218750 6 6 0.000410611 -0.000010408 -0.000462891 7 1 -0.000072139 0.001073605 0.000678900 8 1 0.000044218 0.000046055 -0.000173280 9 1 0.000008490 0.000207593 -0.000118445 10 6 -0.000120532 0.000322037 -0.001827948 11 6 -0.001016796 -0.002721830 -0.002723190 12 1 0.000060807 -0.000131990 0.000384142 13 1 0.000068054 0.000015410 0.000099397 14 1 0.001768426 -0.002321544 0.000591067 15 8 -0.005532954 0.014553847 0.000697170 16 8 0.026483039 -0.006857004 0.024932709 17 16 -0.027112352 -0.008815840 -0.024257453 18 1 0.000789977 0.000053335 0.001749941 19 1 0.001077968 0.002241115 -0.001443601 ------------------------------------------------------------------- Cartesian Forces: Max 0.027112352 RMS 0.007340581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036142214 RMS 0.004115651 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.39D-02 DEPred=-1.98D-02 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 8.4853D-01 1.2087D+00 Trust test= 6.99D-01 RLast= 4.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00690 0.01004 0.01410 0.01562 0.01668 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02130 Eigenvalues --- 0.02163 0.03826 0.05105 0.05940 0.06505 Eigenvalues --- 0.07172 0.10833 0.11226 0.12250 0.12542 Eigenvalues --- 0.13192 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19736 0.21999 0.22449 0.23037 0.24103 Eigenvalues --- 0.24611 0.24874 0.29021 0.30752 0.30891 Eigenvalues --- 0.31360 0.31650 0.33593 0.34842 0.34862 Eigenvalues --- 0.34950 0.35032 0.37386 0.40066 0.40748 Eigenvalues --- 0.41590 0.43765 0.45001 0.45919 0.46868 Eigenvalues --- 0.52342 RFO step: Lambda=-5.62703698D-03 EMin= 6.89866365D-03 Quartic linear search produced a step of -0.14166. Iteration 1 RMS(Cart)= 0.04029599 RMS(Int)= 0.00188148 Iteration 2 RMS(Cart)= 0.00216406 RMS(Int)= 0.00031706 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00031703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62803 -0.00034 -0.00001 -0.00030 -0.00027 2.62777 R2 2.65023 -0.00047 -0.00005 -0.00041 -0.00038 2.64984 R3 2.05814 -0.00006 -0.00001 -0.00009 -0.00011 2.05804 R4 2.67194 -0.00101 -0.00004 -0.00203 -0.00211 2.66983 R5 2.05887 -0.00020 0.00008 -0.00053 -0.00045 2.05842 R6 2.64928 -0.00106 -0.00059 -0.00314 -0.00360 2.64568 R7 2.79912 -0.00110 -0.00056 -0.00146 -0.00183 2.79730 R8 2.66623 -0.00172 -0.00056 -0.00311 -0.00371 2.66252 R9 2.84252 -0.00267 -0.00108 -0.01034 -0.01138 2.83113 R10 2.62932 -0.00058 -0.00005 -0.00101 -0.00102 2.62831 R11 2.05994 -0.00013 -0.00006 -0.00023 -0.00029 2.05965 R12 2.05653 -0.00006 -0.00001 -0.00012 -0.00013 2.05640 R13 2.09730 -0.00125 0.00103 -0.00528 -0.00425 2.09305 R14 3.51985 -0.00510 0.00101 -0.02981 -0.02881 3.49104 R15 2.10805 -0.00207 0.00055 -0.00736 -0.00681 2.10124 R16 2.09358 -0.00028 0.00143 -0.00448 -0.00306 2.09052 R17 2.69751 -0.00427 0.00189 -0.01546 -0.01375 2.68377 R18 2.11203 -0.00121 0.00256 -0.00956 -0.00699 2.10504 R19 3.05226 0.01088 -0.00267 0.02172 0.01883 3.07109 R20 2.68372 0.03614 0.04138 0.02266 0.06404 2.74776 A1 2.09226 -0.00019 -0.00007 0.00012 0.00008 2.09234 A2 2.09773 0.00010 -0.00005 0.00005 -0.00001 2.09772 A3 2.09320 0.00009 0.00011 -0.00018 -0.00008 2.09312 A4 2.11118 -0.00002 0.00018 -0.00053 -0.00046 2.11072 A5 2.08855 0.00005 -0.00021 0.00066 0.00050 2.08905 A6 2.08344 -0.00004 0.00004 -0.00013 -0.00004 2.08340 A7 2.07759 -0.00006 -0.00042 -0.00007 -0.00050 2.07709 A8 2.04991 -0.00039 -0.00150 0.00221 0.00105 2.05096 A9 2.15517 0.00043 0.00195 -0.00204 -0.00043 2.15474 A10 2.08591 0.00036 0.00048 0.00241 0.00287 2.08877 A11 2.16390 0.00090 -0.00031 -0.00147 -0.00239 2.16151 A12 2.03238 -0.00125 -0.00023 0.00020 0.00031 2.03270 A13 2.11032 0.00008 -0.00003 -0.00097 -0.00112 2.10921 A14 2.08687 -0.00009 -0.00008 0.00042 0.00038 2.08724 A15 2.08599 0.00001 0.00011 0.00058 0.00073 2.08672 A16 2.08840 -0.00016 -0.00020 -0.00011 -0.00030 2.08810 A17 2.09498 0.00012 0.00016 0.00022 0.00037 2.09535 A18 2.09981 0.00004 0.00004 -0.00010 -0.00007 2.09974 A19 1.93911 0.00164 0.00090 0.00292 0.00419 1.94331 A20 2.04858 -0.00002 0.00050 -0.00388 -0.00372 2.04486 A21 1.91290 -0.00055 0.00188 0.00448 0.00613 1.91902 A22 1.84288 -0.00096 -0.00303 0.00415 0.00119 1.84407 A23 1.81512 0.00047 0.00190 0.00322 0.00510 1.82022 A24 1.88987 -0.00055 -0.00219 -0.01036 -0.01238 1.87749 A25 1.94714 0.00030 0.00152 -0.00615 -0.00458 1.94256 A26 2.03261 0.00126 -0.00502 0.00789 0.00163 2.03424 A27 1.92356 0.00035 0.00311 0.01092 0.01443 1.93799 A28 1.87570 -0.00156 0.00129 -0.02405 -0.02221 1.85349 A29 1.90125 0.00040 0.00182 0.00351 0.00532 1.90657 A30 1.77308 -0.00089 -0.00288 0.00886 0.00597 1.77904 A31 2.28741 -0.00344 0.00818 -0.02605 -0.01930 2.26811 A32 1.79555 0.00064 -0.00518 0.01643 0.01017 1.80572 A33 1.74510 0.00623 -0.01819 0.05739 0.03931 1.78441 A34 2.13877 -0.00688 0.01508 -0.08016 -0.06393 2.07484 D1 0.01052 -0.00031 0.00039 -0.00605 -0.00569 0.00483 D2 -3.13814 -0.00028 0.00077 -0.00578 -0.00509 3.13996 D3 -3.12876 -0.00013 0.00008 -0.00252 -0.00244 -3.13120 D4 0.00577 -0.00010 0.00045 -0.00226 -0.00185 0.00393 D5 -0.01700 0.00019 -0.00082 0.00991 0.00912 -0.00788 D6 3.12627 0.00024 -0.00056 0.00700 0.00646 3.13273 D7 3.12228 0.00001 -0.00050 0.00640 0.00588 3.12816 D8 -0.01763 0.00006 -0.00024 0.00349 0.00323 -0.01440 D9 0.01837 0.00001 0.00082 -0.01102 -0.01018 0.00819 D10 3.12661 -0.00056 0.00195 -0.00771 -0.00597 3.12064 D11 -3.11618 -0.00002 0.00045 -0.01128 -0.01078 -3.12696 D12 -0.00794 -0.00059 0.00157 -0.00797 -0.00656 -0.01451 D13 -0.04031 0.00039 -0.00162 0.02387 0.02232 -0.01799 D14 3.05166 0.00058 -0.00297 0.05238 0.04944 3.10109 D15 3.13678 0.00101 -0.00276 0.02025 0.01781 -3.12860 D16 -0.05445 0.00120 -0.00411 0.04877 0.04493 -0.00952 D17 0.76219 -0.00079 0.00407 -0.04828 -0.04418 0.71800 D18 2.88478 -0.00072 0.00108 -0.04313 -0.04190 2.84288 D19 -1.23400 -0.00196 0.00010 -0.05645 -0.05643 -1.29042 D20 -2.41437 -0.00139 0.00521 -0.04476 -0.03976 -2.45413 D21 -0.29177 -0.00133 0.00222 -0.03961 -0.03748 -0.32925 D22 1.87263 -0.00257 0.00124 -0.05293 -0.05201 1.82062 D23 0.03441 -0.00051 0.00123 -0.02037 -0.01923 0.01518 D24 -3.11143 -0.00027 0.00100 -0.01056 -0.00960 -3.12103 D25 -3.06122 -0.00075 0.00248 -0.04672 -0.04430 -3.10553 D26 0.07612 -0.00050 0.00225 -0.03691 -0.03468 0.04145 D27 -1.83382 0.00144 0.00024 0.05720 0.05779 -1.77603 D28 0.32804 0.00058 -0.00073 0.02509 0.02480 0.35284 D29 2.33490 0.00049 -0.00541 0.04939 0.04417 2.37907 D30 1.25953 0.00167 -0.00105 0.08497 0.08418 1.34371 D31 -2.86179 0.00080 -0.00202 0.05286 0.05119 -2.81060 D32 -0.85493 0.00072 -0.00669 0.07717 0.07056 -0.78437 D33 -0.00545 0.00023 0.00002 0.00332 0.00335 -0.00210 D34 3.13446 0.00018 -0.00024 0.00623 0.00601 3.14047 D35 3.14039 -0.00002 0.00024 -0.00648 -0.00627 3.13412 D36 -0.00289 -0.00006 -0.00002 -0.00357 -0.00361 -0.00650 D37 0.32890 -0.00028 0.00107 -0.02596 -0.02530 0.30359 D38 2.54388 -0.00498 0.00913 -0.08354 -0.07501 2.46887 D39 2.50062 0.00109 0.00013 -0.02138 -0.02138 2.47924 D40 -1.56758 -0.00361 0.00819 -0.07897 -0.07108 -1.63866 D41 -1.84708 0.00095 0.00003 -0.02022 -0.02030 -1.86738 D42 0.36791 -0.00375 0.00809 -0.07780 -0.07000 0.29790 D43 -0.22689 -0.00198 0.00581 -0.11504 -0.10891 -0.33580 D44 1.97127 -0.00194 0.00519 -0.13767 -0.13215 1.83912 D45 -2.31670 -0.00245 0.00641 -0.13873 -0.13183 -2.44854 D46 -0.07895 0.00174 -0.00564 0.10631 0.10051 0.02155 D47 -2.01471 -0.00338 0.01579 0.05918 0.07464 -1.94007 Item Value Threshold Converged? Maximum Force 0.036142 0.000450 NO RMS Force 0.004116 0.000300 NO Maximum Displacement 0.183151 0.001800 NO RMS Displacement 0.040870 0.001200 NO Predicted change in Energy=-3.312197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992550 -1.119134 -0.062649 2 6 0 -1.676938 -1.569469 -0.064266 3 6 0 -0.597942 -0.660167 0.006307 4 6 0 -0.869674 0.710776 0.088546 5 6 0 -2.205341 1.159101 0.077511 6 6 0 -3.260275 0.255696 0.003954 7 1 0 0.870025 -2.067501 -0.683524 8 1 0 -3.815247 -1.831318 -0.107724 9 1 0 -1.472510 -2.638202 -0.114553 10 6 0 0.770779 -1.223522 0.026839 11 6 0 0.187267 1.764599 0.218352 12 1 0 -2.414721 2.227788 0.122156 13 1 0 -4.288590 0.611645 -0.002933 14 1 0 0.269429 2.125061 1.261005 15 8 0 1.500738 1.398757 -0.178998 16 8 0 3.191954 -0.505468 0.563758 17 16 0 2.161986 -0.073778 -0.367415 18 1 0 -0.024325 2.628022 -0.452906 19 1 0 0.980208 -1.675434 1.020972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390554 0.000000 3 C 2.439171 1.412814 0.000000 4 C 2.806784 2.423746 1.400031 0.000000 5 C 2.414476 2.782877 2.428691 1.408945 0.000000 6 C 1.402237 2.417196 2.815463 2.435001 1.390840 7 H 4.025465 2.668059 2.147412 3.367709 4.521947 8 H 1.089067 2.154719 3.425733 3.895788 3.401280 9 H 2.149601 1.089270 2.166125 3.408858 3.872136 10 C 3.765840 2.473722 1.480265 2.537006 3.812709 11 C 4.301873 3.830293 2.557540 1.498171 2.472051 12 H 3.401459 3.872756 3.413854 2.165555 1.089920 13 H 2.163071 3.403196 3.903649 3.421577 2.155483 14 H 4.787209 4.381123 3.175547 2.161577 2.908302 15 O 5.151985 4.349845 2.945838 2.482690 3.722667 16 O 6.246364 5.023208 3.833796 4.266367 5.669040 17 S 5.268292 4.131142 2.846177 3.164552 4.559770 18 H 4.796232 4.527815 3.369288 2.164167 2.682518 19 H 4.155300 2.872177 2.133277 3.159981 4.367199 6 7 8 9 10 6 C 0.000000 7 H 4.788449 0.000000 8 H 2.162427 4.726425 0.000000 9 H 3.403644 2.477277 2.477806 0.000000 10 C 4.293950 1.107595 4.628083 2.655872 0.000000 11 C 3.769390 3.995564 5.390460 4.717027 3.050579 12 H 2.148972 5.467009 4.300076 4.962021 4.697663 13 H 1.088200 5.852549 2.490602 4.301659 5.382001 14 H 4.187303 4.660417 5.849010 5.255015 3.603821 15 O 4.899725 3.559114 6.220784 5.014120 2.729754 16 O 6.521043 3.063824 7.163073 5.173576 2.581854 17 S 5.444941 2.396669 6.235680 4.455309 1.847378 18 H 4.038320 4.785497 5.863101 5.472188 3.961911 19 H 4.769202 1.752474 4.928960 2.869176 1.111929 11 12 13 14 15 11 C 0.000000 12 H 2.644643 0.000000 13 H 4.627263 2.477691 0.000000 14 H 1.106258 2.917566 4.966236 0.000000 15 O 1.420188 4.013577 5.845243 2.029100 0.000000 16 O 3.781621 6.253040 7.584696 3.993368 2.652918 17 S 2.760846 5.146177 6.497122 3.326923 1.625149 18 H 1.113938 2.490959 4.738377 1.810180 1.977861 19 H 3.620329 5.250577 5.834325 3.873834 3.340888 16 17 18 19 16 O 0.000000 17 S 1.454054 0.000000 18 H 4.604000 3.476635 0.000000 19 H 2.543557 2.426833 4.658448 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 -3.020087 -1.005613 -0.033239 2 6 0 -1.725014 -1.511981 -0.029081 3 6 0 -0.607785 -0.648649 0.020919 4 6 0 -0.820195 0.734052 0.076669 5 6 0 -2.135432 1.239024 0.059949 6 6 0 -3.228377 0.380490 0.006791 7 1 0 0.796230 -2.131022 -0.644432 8 1 0 -3.872715 -1.682554 -0.062256 9 1 0 -1.566779 -2.589290 -0.058703 10 6 0 0.735571 -1.269756 0.049331 11 6 0 0.281388 1.743857 0.183085 12 1 0 -2.298635 2.316390 0.083942 13 1 0 -4.240495 0.780071 -0.004686 14 1 0 0.382302 2.120888 1.218203 15 8 0 1.576668 1.314199 -0.210079 16 8 0 3.187038 -0.645933 0.566172 17 16 0 2.173534 -0.188797 -0.370903 18 1 0 0.104860 2.602206 -0.504617 19 1 0 0.928633 -1.710611 1.051708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3936586 0.6698986 0.5391481 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 338.9689814988 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003733 -0.000854 0.001180 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.696067553210E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9980 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 -0.000195883 0.000053020 0.000288558 2 6 0.000279425 -0.000262957 -0.000856906 3 6 -0.000258635 -0.000054163 0.000143352 4 6 -0.000639365 -0.000008039 -0.000146807 5 6 -0.000259864 0.000235958 -0.000865798 6 6 -0.000269363 -0.000260885 -0.000174168 7 1 -0.000281237 -0.000320409 -0.000328860 8 1 -0.000009135 -0.000011975 -0.000248592 9 1 -0.000082364 -0.000015291 -0.000085160 10 6 0.002798438 0.000777806 0.000277561 11 6 0.000130061 -0.000423123 0.003509101 12 1 -0.000071591 0.000065547 0.000466254 13 1 -0.000075756 -0.000001033 0.000143165 14 1 -0.000348057 0.000046542 0.002560619 15 8 -0.000629238 0.010108602 -0.003856978 16 8 0.001048803 0.003111676 0.006385557 17 16 -0.001410032 -0.013981679 -0.008574587 18 1 0.000408741 0.000816399 0.000419562 19 1 -0.000134947 0.000124005 0.000944126 ------------------------------------------------------------------- Cartesian Forces: Max 0.013981679 RMS 0.002880182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009096133 RMS 0.001561786 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.44D-03 DEPred=-3.31D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 1.4270D+00 1.1027D+00 Trust test= 1.34D+00 RLast= 3.68D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00634 0.00745 0.01319 0.01452 0.01633 Eigenvalues --- 0.02024 0.02043 0.02072 0.02126 0.02130 Eigenvalues --- 0.02162 0.03853 0.05090 0.05405 0.06497 Eigenvalues --- 0.07151 0.10731 0.11049 0.11961 0.12420 Eigenvalues --- 0.12965 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19533 0.22000 0.22481 0.23117 0.23854 Eigenvalues --- 0.24412 0.24705 0.28980 0.30751 0.30896 Eigenvalues --- 0.31502 0.31880 0.33571 0.34842 0.34862 Eigenvalues --- 0.34950 0.35032 0.37823 0.40146 0.40748 Eigenvalues --- 0.43734 0.44707 0.45918 0.46759 0.47761 Eigenvalues --- 0.58209 RFO step: Lambda=-4.55406563D-03 EMin= 6.33898582D-03 Quartic linear search produced a step of 0.86072. Iteration 1 RMS(Cart)= 0.07693632 RMS(Int)= 0.01188462 Iteration 2 RMS(Cart)= 0.01203271 RMS(Int)= 0.00169296 Iteration 3 RMS(Cart)= 0.00018768 RMS(Int)= 0.00168418 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00168418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62777 0.00018 -0.00023 0.00102 0.00116 2.62892 R2 2.64984 -0.00003 -0.00033 0.00063 0.00095 2.65079 R3 2.05804 0.00003 -0.00009 0.00015 0.00006 2.05810 R4 2.66983 0.00020 -0.00182 0.00071 -0.00137 2.66846 R5 2.05842 0.00000 -0.00039 0.00005 -0.00034 2.05808 R6 2.64568 0.00153 -0.00310 0.00285 -0.00011 2.64557 R7 2.79730 0.00070 -0.00157 0.00378 0.00347 2.80076 R8 2.66252 0.00069 -0.00319 0.00278 -0.00079 2.66173 R9 2.83113 0.00206 -0.00980 0.00750 -0.00271 2.82842 R10 2.62831 0.00043 -0.00087 0.00187 0.00126 2.62957 R11 2.05965 0.00010 -0.00025 0.00053 0.00028 2.05993 R12 2.05640 0.00007 -0.00011 0.00036 0.00025 2.05665 R13 2.09305 0.00043 -0.00366 0.00182 -0.00184 2.09121 R14 3.49104 -0.00247 -0.02480 -0.01653 -0.04081 3.45023 R15 2.10124 0.00077 -0.00586 0.00401 -0.00186 2.09938 R16 2.09052 0.00240 -0.00263 0.01148 0.00885 2.09937 R17 2.68377 0.00219 -0.01183 0.00890 -0.00412 2.67965 R18 2.10504 0.00030 -0.00602 -0.00019 -0.00621 2.09882 R19 3.07109 0.00910 0.01621 0.03142 0.04663 3.11772 R20 2.74776 0.00391 0.05512 -0.01768 0.03744 2.78520 A1 2.09234 0.00010 0.00007 0.00078 0.00107 2.09340 A2 2.09772 -0.00006 -0.00001 -0.00045 -0.00058 2.09713 A3 2.09312 -0.00004 -0.00007 -0.00032 -0.00051 2.09261 A4 2.11072 0.00013 -0.00039 -0.00099 -0.00207 2.10864 A5 2.08905 -0.00015 0.00043 -0.00039 0.00038 2.08943 A6 2.08340 0.00003 -0.00003 0.00136 0.00168 2.08508 A7 2.07709 0.00004 -0.00043 0.00136 0.00091 2.07800 A8 2.05096 -0.00064 0.00090 0.00233 0.00574 2.05670 A9 2.15474 0.00059 -0.00037 -0.00400 -0.00693 2.14781 A10 2.08877 -0.00056 0.00247 -0.00083 0.00219 2.09096 A11 2.16151 0.00078 -0.00206 -0.00646 -0.01277 2.14874 A12 2.03270 -0.00023 0.00027 0.00721 0.01078 2.04348 A13 2.10921 0.00018 -0.00096 -0.00083 -0.00271 2.10649 A14 2.08724 -0.00004 0.00033 0.00096 0.00173 2.08897 A15 2.08672 -0.00013 0.00063 -0.00009 0.00099 2.08771 A16 2.08810 0.00011 -0.00026 0.00076 0.00063 2.08873 A17 2.09535 -0.00007 0.00032 -0.00061 -0.00036 2.09499 A18 2.09974 -0.00004 -0.00006 -0.00015 -0.00027 2.09947 A19 1.94331 0.00086 0.00361 -0.00366 0.00162 1.94493 A20 2.04486 -0.00039 -0.00320 -0.00666 -0.01140 2.03346 A21 1.91902 -0.00114 0.00527 -0.00392 0.00045 1.91947 A22 1.84407 -0.00069 0.00102 -0.00209 -0.00075 1.84332 A23 1.82022 0.00022 0.00439 0.00381 0.00803 1.82825 A24 1.87749 0.00125 -0.01065 0.01426 0.00422 1.88171 A25 1.94256 -0.00014 -0.00394 0.00298 -0.00022 1.94233 A26 2.03424 -0.00042 0.00141 -0.01068 -0.01695 2.01729 A27 1.93799 0.00020 0.01242 -0.00233 0.01261 1.95060 A28 1.85349 0.00127 -0.01912 0.02136 0.00565 1.85915 A29 1.90657 -0.00008 0.00458 -0.00227 0.00183 1.90840 A30 1.77904 -0.00084 0.00514 -0.00911 -0.00268 1.77636 A31 2.26811 -0.00326 -0.01662 -0.02607 -0.04997 2.21814 A32 1.80572 0.00173 0.00875 0.00561 0.00831 1.81403 A33 1.78441 0.00070 0.03383 -0.00060 0.03299 1.81740 A34 2.07484 -0.00541 -0.05502 -0.09985 -0.15185 1.92300 D1 0.00483 -0.00017 -0.00489 -0.00363 -0.00869 -0.00386 D2 3.13996 -0.00015 -0.00438 -0.00629 -0.01106 3.12890 D3 -3.13120 -0.00012 -0.00210 -0.00343 -0.00550 -3.13670 D4 0.00393 -0.00011 -0.00159 -0.00609 -0.00787 -0.00394 D5 -0.00788 0.00009 0.00785 0.00844 0.01642 0.00854 D6 3.13273 0.00020 0.00556 0.01038 0.01605 -3.13440 D7 3.12816 0.00005 0.00506 0.00824 0.01323 3.14140 D8 -0.01440 0.00016 0.00278 0.01018 0.01287 -0.00154 D9 0.00819 0.00006 -0.00876 -0.00879 -0.01757 -0.00938 D10 3.12064 -0.00044 -0.00513 -0.02045 -0.02660 3.09405 D11 -3.12696 0.00004 -0.00928 -0.00613 -0.01521 3.14102 D12 -0.01451 -0.00045 -0.00565 -0.01780 -0.02423 -0.03874 D13 -0.01799 0.00013 0.01921 0.01627 0.03583 0.01785 D14 3.10109 -0.00016 0.04255 0.01228 0.05497 -3.12712 D15 -3.12860 0.00068 0.01533 0.02855 0.04512 -3.08348 D16 -0.00952 0.00039 0.03867 0.02456 0.06425 0.05473 D17 0.71800 -0.00079 -0.03803 -0.05214 -0.09008 0.62792 D18 2.84288 -0.00131 -0.03607 -0.06327 -0.09853 2.74435 D19 -1.29042 -0.00088 -0.04857 -0.05231 -0.10114 -1.39157 D20 -2.45413 -0.00133 -0.03423 -0.06427 -0.09934 -2.55347 D21 -0.32925 -0.00184 -0.03226 -0.07539 -0.10779 -0.43704 D22 1.82062 -0.00141 -0.04476 -0.06443 -0.11040 1.71023 D23 0.01518 -0.00020 -0.01655 -0.01170 -0.02858 -0.01340 D24 -3.12103 -0.00036 -0.00826 -0.02112 -0.02950 3.13265 D25 -3.10553 0.00006 -0.03813 -0.00782 -0.04629 3.13137 D26 0.04145 -0.00010 -0.02985 -0.01725 -0.04721 -0.00576 D27 -1.77603 0.00047 0.04974 0.06451 0.11616 -1.65987 D28 0.35284 0.00175 0.02134 0.08776 0.11068 0.46352 D29 2.37907 0.00053 0.03802 0.06696 0.10503 2.48411 D30 1.34371 0.00019 0.07245 0.06054 0.13472 1.47843 D31 -2.81060 0.00147 0.04406 0.08380 0.12924 -2.68137 D32 -0.78437 0.00025 0.06073 0.06299 0.12359 -0.66078 D33 -0.00210 0.00008 0.00288 -0.00082 0.00216 0.00006 D34 3.14047 -0.00003 0.00517 -0.00277 0.00253 -3.14018 D35 3.13412 0.00024 -0.00540 0.00861 0.00308 3.13720 D36 -0.00650 0.00013 -0.00311 0.00666 0.00345 -0.00304 D37 0.30359 0.00106 -0.02178 0.02127 -0.00326 0.30033 D38 2.46887 -0.00392 -0.06456 -0.08767 -0.15438 2.31449 D39 2.47924 0.00136 -0.01840 0.01008 -0.00956 2.46968 D40 -1.63866 -0.00362 -0.06118 -0.09885 -0.16068 -1.79935 D41 -1.86738 0.00183 -0.01747 0.01947 0.00098 -1.86640 D42 0.29790 -0.00315 -0.06025 -0.08946 -0.15014 0.14776 D43 -0.33580 -0.00183 -0.09375 -0.15245 -0.24371 -0.57952 D44 1.83912 -0.00129 -0.11375 -0.13872 -0.25123 1.58789 D45 -2.44854 -0.00126 -0.11347 -0.13723 -0.24827 -2.69681 D46 0.02155 0.00070 0.08651 0.09423 0.17908 0.20063 D47 -1.94007 0.00126 0.06425 0.13961 0.20253 -1.73754 Item Value Threshold Converged? Maximum Force 0.009096 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.413002 0.001800 NO RMS Displacement 0.083486 0.001200 NO Predicted change in Energy=-3.655925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996842 -1.112925 -0.103153 2 6 0 -1.684049 -1.573268 -0.101190 3 6 0 -0.601810 -0.672629 0.006523 4 6 0 -0.865428 0.699077 0.100624 5 6 0 -2.197398 1.157058 0.108419 6 6 0 -3.257196 0.260994 0.007474 7 1 0 0.861008 -2.134768 -0.578592 8 1 0 -3.823578 -1.817482 -0.182186 9 1 0 -1.486519 -2.641727 -0.175322 10 6 0 0.766706 -1.238745 0.063949 11 6 0 0.211507 1.733745 0.200078 12 1 0 -2.400706 2.224870 0.190200 13 1 0 -4.283836 0.622169 0.012848 14 1 0 0.414844 2.003821 1.258331 15 8 0 1.458898 1.376112 -0.371646 16 8 0 3.130769 -0.286917 0.633862 17 16 0 2.128760 -0.130249 -0.435584 18 1 0 -0.044911 2.651178 -0.370983 19 1 0 0.984050 -1.602861 1.090780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391166 0.000000 3 C 2.437635 1.412089 0.000000 4 C 2.804960 2.423721 1.399974 0.000000 5 C 2.415925 2.786062 2.429823 1.408528 0.000000 6 C 1.402739 2.418908 2.814734 2.433340 1.391507 7 H 4.019106 2.649625 2.149429 3.387122 4.545542 8 H 1.089100 2.154944 3.424338 3.894060 3.402470 9 H 2.150237 1.089091 2.166362 3.409234 3.875129 10 C 3.769356 2.478987 1.482100 2.533844 3.811531 11 C 4.299882 3.823642 2.547467 1.496736 2.478668 12 H 3.403280 3.876127 3.415445 2.166367 1.090067 13 H 2.163415 3.404679 3.903058 3.420399 2.156029 14 H 4.817401 4.364541 3.124739 2.163733 2.977099 15 O 5.110872 4.318577 2.930336 2.466558 3.694178 16 O 6.226804 5.037606 3.804533 4.150436 5.545315 17 S 5.229527 4.090432 2.818802 3.152850 4.546289 18 H 4.791044 4.539329 3.391215 2.169415 2.663724 19 H 4.184855 2.922400 2.134455 3.114466 4.324789 6 7 8 9 10 6 C 0.000000 7 H 4.800286 0.000000 8 H 2.162596 4.712023 0.000000 9 H 3.405070 2.435265 2.478159 0.000000 10 C 4.294670 1.106620 4.633166 2.665076 0.000000 11 C 3.773327 3.999196 5.388809 4.708394 3.026958 12 H 2.150297 5.498751 4.301610 4.965190 4.695218 13 H 1.088332 5.866850 2.490336 4.302721 5.382712 14 H 4.252760 4.549865 5.885718 5.220312 3.473412 15 O 4.860942 3.567433 6.175718 4.985685 2.739772 16 O 6.441945 3.168030 7.167392 5.245880 2.611431 17 S 5.418292 2.376077 6.192035 4.409705 1.825784 18 H 4.021814 4.875353 5.855160 5.489204 3.997423 19 H 4.757696 1.756379 4.977931 2.964113 1.110946 11 12 13 14 15 11 C 0.000000 12 H 2.657999 0.000000 13 H 4.634519 2.479170 0.000000 14 H 1.110940 3.019452 5.053492 0.000000 15 O 1.418010 3.991566 5.804761 2.034918 0.000000 16 O 3.576777 6.091233 7.495896 3.607449 2.563565 17 S 2.748526 5.143369 6.472141 3.218868 1.649826 18 H 1.110650 2.458950 4.715155 1.812487 1.971607 19 H 3.538801 5.188366 5.819220 3.655164 3.352380 16 17 18 19 16 O 0.000000 17 S 1.473867 0.000000 18 H 4.441515 3.530631 0.000000 19 H 2.559078 2.410131 4.614364 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 -3.024955 -0.960481 -0.064605 2 6 0 -1.740473 -1.494566 -0.050404 3 6 0 -0.608870 -0.654884 0.041268 4 6 0 -0.794139 0.731229 0.106801 5 6 0 -2.097913 1.264246 0.102362 6 6 0 -3.206856 0.427994 0.017413 7 1 0 0.769009 -2.209489 -0.510728 8 1 0 -3.890346 -1.618375 -0.131046 9 1 0 -1.603957 -2.573819 -0.102299 10 6 0 0.725174 -1.296580 0.113199 11 6 0 0.339800 1.704827 0.187470 12 1 0 -2.240240 2.343340 0.161906 13 1 0 -4.211298 0.846977 0.013190 14 1 0 0.557102 1.984530 1.240434 15 8 0 1.565406 1.265230 -0.374132 16 8 0 3.138970 -0.469197 0.668712 17 16 0 2.148572 -0.277766 -0.405880 18 1 0 0.136552 2.623461 -0.402739 19 1 0 0.920422 -1.651350 1.147712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4002613 0.6761387 0.5492447 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6897181898 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.011402 -0.000659 0.004570 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740839189519E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 0.9978 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 -0.000171204 0.000537438 0.000426809 2 6 0.000310347 -0.000128875 -0.000432683 3 6 -0.001032245 -0.001300744 0.000240402 4 6 -0.001972773 0.000594230 -0.001451521 5 6 -0.000263706 -0.000374369 -0.001056508 6 6 0.000029986 -0.000683492 0.000075837 7 1 -0.000762561 -0.001857177 -0.000328484 8 1 0.000008195 0.000010882 -0.000180268 9 1 -0.000125017 -0.000005339 -0.000068064 10 6 0.001068773 -0.000391970 -0.000158698 11 6 0.002187757 0.000297547 0.008255404 12 1 0.000076468 -0.000047482 0.000034646 13 1 -0.000027869 -0.000026751 0.000066879 14 1 -0.001072546 0.000043126 0.000964679 15 8 -0.000821556 0.004956364 -0.009487188 16 8 -0.007453443 0.000373310 -0.005850754 17 16 0.011048237 -0.003050533 0.006802728 18 1 -0.000187601 0.001642332 -0.000071546 19 1 -0.000839239 -0.000588496 0.002218330 ------------------------------------------------------------------- Cartesian Forces: Max 0.011048237 RMS 0.002913766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009352252 RMS 0.001475851 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.48D-03 DEPred=-3.66D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-01 DXNew= 1.8545D+00 2.1860D+00 Trust test= 1.22D+00 RLast= 7.29D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00762 0.01342 0.01455 0.01645 Eigenvalues --- 0.02026 0.02046 0.02072 0.02126 0.02130 Eigenvalues --- 0.02162 0.03930 0.05405 0.06134 0.06543 Eigenvalues --- 0.07175 0.10752 0.11520 0.11952 0.12317 Eigenvalues --- 0.12775 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.19699 0.22000 0.22435 0.22934 0.23154 Eigenvalues --- 0.24158 0.24649 0.29012 0.30801 0.30920 Eigenvalues --- 0.31498 0.31813 0.33457 0.34843 0.34862 Eigenvalues --- 0.34950 0.35032 0.37507 0.40151 0.40760 Eigenvalues --- 0.43733 0.44711 0.45917 0.46502 0.46899 Eigenvalues --- 0.62871 RFO step: Lambda=-1.93093067D-03 EMin= 4.14560831D-03 Quartic linear search produced a step of 0.55426. Iteration 1 RMS(Cart)= 0.07190209 RMS(Int)= 0.01192176 Iteration 2 RMS(Cart)= 0.01242992 RMS(Int)= 0.00256850 Iteration 3 RMS(Cart)= 0.00018819 RMS(Int)= 0.00256294 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00256294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 -0.00008 0.00064 -0.00021 0.00105 2.62998 R2 2.65079 -0.00065 0.00053 -0.00163 -0.00008 2.65071 R3 2.05810 0.00000 0.00004 -0.00008 -0.00004 2.05806 R4 2.66846 -0.00003 -0.00076 -0.00141 -0.00256 2.66590 R5 2.05808 -0.00001 -0.00019 -0.00024 -0.00043 2.05766 R6 2.64557 0.00186 -0.00006 0.00237 0.00227 2.64784 R7 2.80076 0.00072 0.00192 0.00166 0.00565 2.80641 R8 2.66173 0.00021 -0.00044 -0.00183 -0.00289 2.65884 R9 2.82842 0.00329 -0.00150 0.00724 0.00465 2.83307 R10 2.62957 0.00021 0.00070 0.00005 0.00115 2.63072 R11 2.05993 -0.00006 0.00015 -0.00049 -0.00033 2.05960 R12 2.05665 0.00002 0.00014 -0.00007 0.00007 2.05672 R13 2.09121 0.00163 -0.00102 0.00522 0.00420 2.09541 R14 3.45023 0.00266 -0.02262 0.01879 -0.00242 3.44781 R15 2.09938 0.00208 -0.00103 0.00594 0.00491 2.10429 R16 2.09937 0.00073 0.00490 -0.00097 0.00394 2.10331 R17 2.67965 0.00437 -0.00228 0.00824 0.00378 2.68343 R18 2.09882 0.00144 -0.00344 0.00451 0.00106 2.09989 R19 3.11772 0.00554 0.02585 0.01512 0.03961 3.15733 R20 2.78520 -0.00935 0.02075 -0.01326 0.00749 2.79270 A1 2.09340 0.00008 0.00059 0.00031 0.00134 2.09474 A2 2.09713 -0.00005 -0.00032 -0.00015 -0.00069 2.09644 A3 2.09261 -0.00004 -0.00028 -0.00012 -0.00062 2.09199 A4 2.10864 0.00006 -0.00115 -0.00156 -0.00371 2.10493 A5 2.08943 -0.00016 0.00021 -0.00004 0.00067 2.09010 A6 2.08508 0.00010 0.00093 0.00160 0.00303 2.08811 A7 2.07800 0.00020 0.00050 0.00203 0.00255 2.08055 A8 2.05670 -0.00058 0.00318 0.00372 0.01084 2.06754 A9 2.14781 0.00037 -0.00384 -0.00596 -0.01388 2.13393 A10 2.09096 -0.00098 0.00121 -0.00181 0.00076 2.09172 A11 2.14874 0.00084 -0.00708 -0.00570 -0.01990 2.12884 A12 2.04348 0.00015 0.00598 0.00748 0.01915 2.06263 A13 2.10649 0.00040 -0.00150 0.00009 -0.00286 2.10363 A14 2.08897 -0.00027 0.00096 -0.00088 0.00080 2.08977 A15 2.08771 -0.00013 0.00055 0.00080 0.00207 2.08978 A16 2.08873 0.00023 0.00035 0.00099 0.00155 2.09028 A17 2.09499 -0.00015 -0.00020 -0.00061 -0.00092 2.09407 A18 2.09947 -0.00009 -0.00015 -0.00037 -0.00063 2.09883 A19 1.94493 -0.00035 0.00090 -0.00133 0.00176 1.94669 A20 2.03346 -0.00062 -0.00632 -0.01018 -0.01826 2.01519 A21 1.91947 -0.00098 0.00025 -0.01007 -0.01095 1.90852 A22 1.84332 0.00071 -0.00042 0.01200 0.01205 1.85536 A23 1.82825 -0.00009 0.00445 0.00031 0.00448 1.83273 A24 1.88171 0.00148 0.00234 0.01131 0.01405 1.89575 A25 1.94233 -0.00018 -0.00012 0.00532 0.00684 1.94917 A26 2.01729 -0.00067 -0.00939 -0.01526 -0.03719 1.98010 A27 1.95060 -0.00022 0.00699 -0.00295 0.00792 1.95852 A28 1.85915 0.00204 0.00313 0.02136 0.02940 1.88855 A29 1.90840 -0.00029 0.00101 -0.00247 -0.00227 1.90613 A30 1.77636 -0.00062 -0.00149 -0.00578 -0.00420 1.77216 A31 2.21814 -0.00269 -0.02770 -0.02897 -0.06762 2.15052 A32 1.81403 0.00149 0.00461 0.00123 -0.00293 1.81110 A33 1.81740 -0.00165 0.01829 0.00063 0.01777 1.83517 A34 1.92300 -0.00011 -0.08416 0.00501 -0.07509 1.84791 D1 -0.00386 0.00002 -0.00482 0.00207 -0.00291 -0.00677 D2 3.12890 -0.00002 -0.00613 0.00228 -0.00424 3.12466 D3 -3.13670 -0.00005 -0.00305 -0.00271 -0.00573 3.14076 D4 -0.00394 -0.00008 -0.00436 -0.00251 -0.00706 -0.01100 D5 0.00854 0.00002 0.00910 -0.00050 0.00873 0.01726 D6 -3.13440 0.00003 0.00890 -0.00109 0.00791 -3.12649 D7 3.14140 0.00009 0.00734 0.00426 0.01153 -3.13025 D8 -0.00154 0.00010 0.00713 0.00368 0.01072 0.00918 D9 -0.00938 -0.00003 -0.00974 -0.00018 -0.00991 -0.01929 D10 3.09405 -0.00026 -0.01474 -0.00649 -0.02227 3.07178 D11 3.14102 0.00000 -0.00843 -0.00038 -0.00857 3.13245 D12 -0.03874 -0.00022 -0.01343 -0.00669 -0.02093 -0.05966 D13 0.01785 -0.00001 0.01986 -0.00324 0.01689 0.03474 D14 -3.12712 -0.00026 0.03047 -0.01262 0.01818 -3.10894 D15 -3.08348 0.00025 0.02501 0.00318 0.02916 -3.05433 D16 0.05473 -0.00001 0.03561 -0.00620 0.03044 0.08517 D17 0.62792 -0.00080 -0.04993 -0.04248 -0.09242 0.53550 D18 2.74435 -0.00060 -0.05461 -0.03511 -0.08861 2.65574 D19 -1.39157 0.00011 -0.05606 -0.03592 -0.09227 -1.48383 D20 -2.55347 -0.00104 -0.05506 -0.04886 -0.10477 -2.65824 D21 -0.43704 -0.00084 -0.05974 -0.04148 -0.10096 -0.53800 D22 1.71023 -0.00013 -0.06119 -0.04230 -0.10461 1.60561 D23 -0.01340 0.00005 -0.01584 0.00486 -0.01122 -0.02462 D24 3.13265 -0.00008 -0.01635 0.00114 -0.01524 3.11742 D25 3.13137 0.00029 -0.02566 0.01371 -0.01239 3.11898 D26 -0.00576 0.00016 -0.02617 0.00998 -0.01640 -0.02217 D27 -1.65987 -0.00001 0.06438 0.07261 0.13935 -1.52053 D28 0.46352 0.00208 0.06135 0.09402 0.15592 0.61944 D29 2.48411 0.00065 0.05822 0.07409 0.13151 2.61561 D30 1.47843 -0.00027 0.07467 0.06345 0.14058 1.61901 D31 -2.68137 0.00182 0.07163 0.08486 0.15716 -2.52420 D32 -0.66078 0.00040 0.06850 0.06493 0.13274 -0.52804 D33 0.00006 -0.00005 0.00120 -0.00294 -0.00166 -0.00160 D34 -3.14018 -0.00006 0.00140 -0.00235 -0.00084 -3.14103 D35 3.13720 0.00008 0.00171 0.00078 0.00235 3.13955 D36 -0.00304 0.00007 0.00191 0.00136 0.00317 0.00012 D37 0.30033 0.00002 -0.00181 0.01006 0.00485 0.30518 D38 2.31449 -0.00016 -0.08557 0.01633 -0.07224 2.24226 D39 2.46968 -0.00029 -0.00530 0.01094 0.00421 2.47389 D40 -1.79935 -0.00046 -0.08906 0.01721 -0.07287 -1.87222 D41 -1.86640 0.00056 0.00054 0.02160 0.02121 -1.84519 D42 0.14776 0.00038 -0.08322 0.02787 -0.05588 0.09189 D43 -0.57952 -0.00196 -0.13508 -0.12789 -0.25885 -0.83836 D44 1.58789 -0.00106 -0.13925 -0.11474 -0.25312 1.33477 D45 -2.69681 -0.00090 -0.13761 -0.11212 -0.24658 -2.94339 D46 0.20063 0.00138 0.09926 0.07471 0.17061 0.37125 D47 -1.73754 0.00257 0.11225 0.07135 0.18105 -1.55648 Item Value Threshold Converged? Maximum Force 0.009352 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.337371 0.001800 NO RMS Displacement 0.079809 0.001200 NO Predicted change in Energy=-1.856123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000615 -1.108555 -0.137604 2 6 0 -1.690567 -1.578134 -0.124886 3 6 0 -0.608235 -0.683503 0.010626 4 6 0 -0.865045 0.690397 0.109335 5 6 0 -2.192772 1.155972 0.114654 6 6 0 -3.255194 0.264637 -0.006863 7 1 0 0.857249 -2.194005 -0.452847 8 1 0 -3.830187 -1.806195 -0.243425 9 1 0 -1.498610 -2.646499 -0.210781 10 6 0 0.764074 -1.242593 0.108992 11 6 0 0.239278 1.698938 0.213774 12 1 0 -2.391055 2.223032 0.214295 13 1 0 -4.280493 0.629725 -0.002738 14 1 0 0.551802 1.858548 1.270028 15 8 0 1.391079 1.356152 -0.542719 16 8 0 3.086542 -0.108388 0.600553 17 16 0 2.098817 -0.156662 -0.497654 18 1 0 -0.039822 2.675705 -0.236586 19 1 0 0.978025 -1.511119 1.168281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391723 0.000000 3 C 2.434363 1.410734 0.000000 4 C 2.803189 2.425403 1.401177 0.000000 5 C 2.417505 2.790148 2.430072 1.407000 0.000000 6 C 1.402697 2.420288 2.811702 2.430552 1.392115 7 H 4.020036 2.641632 2.155009 3.406188 4.565855 8 H 1.089077 2.155003 3.421397 3.892233 3.403495 9 H 2.150964 1.088866 2.166828 3.411562 3.878989 10 C 3.775137 2.488483 1.485089 2.527940 3.807373 11 C 4.301441 3.818140 2.536844 1.499197 2.493894 12 H 3.405125 3.880025 3.415827 2.165339 1.089891 13 H 2.162844 3.405478 3.900029 3.417825 2.156222 14 H 4.837851 4.334142 3.064931 2.172381 3.059606 15 O 5.052314 4.275648 2.909234 2.441004 3.649137 16 O 6.212784 5.050463 3.785518 4.061328 5.450308 17 S 5.199995 4.064354 2.804290 3.141723 4.529423 18 H 4.805904 4.564272 3.415916 2.177637 2.658599 19 H 4.206777 2.966168 2.131040 3.060220 4.275214 6 7 8 9 10 6 C 0.000000 7 H 4.812068 0.000000 8 H 2.162157 4.708111 0.000000 9 H 3.406153 2.411103 2.478594 0.000000 10 C 4.294144 1.108841 4.642099 2.681967 0.000000 11 C 3.783812 3.997659 5.390319 4.699290 2.989815 12 H 2.151967 5.523293 4.302939 4.968851 4.687908 13 H 1.088368 5.879833 2.488857 4.302999 5.381980 14 H 4.320211 4.414157 5.909544 5.166472 3.318153 15 O 4.802749 3.591193 6.111598 4.947899 2.751607 16 O 6.381670 3.229426 7.171888 5.303196 2.630952 17 S 5.392940 2.386266 6.159439 4.384412 1.824501 18 H 4.025498 4.956367 5.869781 5.518567 4.014814 19 H 4.738608 1.763229 5.019849 3.053624 1.113541 11 12 13 14 15 11 C 0.000000 12 H 2.682037 0.000000 13 H 4.649562 2.481070 0.000000 14 H 1.113022 3.147670 5.145971 0.000000 15 O 1.420010 3.953364 5.743344 2.059815 0.000000 16 O 3.394545 5.965633 7.428457 3.277490 2.515262 17 S 2.721630 5.131157 6.446623 3.095001 1.670788 18 H 1.111213 2.436493 4.714234 1.813188 1.970384 19 H 3.429475 5.119050 5.797112 3.398040 3.364428 16 17 18 19 16 O 0.000000 17 S 1.477832 0.000000 18 H 4.269207 3.558685 0.000000 19 H 2.595344 2.421997 4.532014 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 -3.027269 -0.922483 -0.094059 2 6 0 -1.753506 -1.482014 -0.057380 3 6 0 -0.612358 -0.662288 0.069114 4 6 0 -0.773106 0.728108 0.134338 5 6 0 -2.064941 1.285298 0.115600 6 6 0 -3.186118 0.467791 0.003226 7 1 0 0.747633 -2.281777 -0.345308 8 1 0 -3.902741 -1.562722 -0.192701 9 1 0 -1.636150 -2.562876 -0.117314 10 6 0 0.716497 -1.313458 0.194060 11 6 0 0.398230 1.659182 0.227438 12 1 0 -2.188817 2.365619 0.189239 13 1 0 -4.183311 0.903612 -0.011352 14 1 0 0.712016 1.820923 1.282994 15 8 0 1.529683 1.219389 -0.509327 16 8 0 3.108392 -0.333219 0.683833 17 16 0 2.129256 -0.337726 -0.423082 18 1 0 0.192170 2.642396 -0.247559 19 1 0 0.901928 -1.571736 1.261244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4093825 0.6820615 0.5579859 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3478125418 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009092 -0.000949 0.003653 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765905765684E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9978 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 -0.000492315 0.000920549 0.000096689 2 6 0.000811164 0.000024580 -0.000355273 3 6 0.000076421 -0.002014536 0.000399876 4 6 -0.001876841 0.001553816 -0.000353147 5 6 0.000357185 -0.000268654 -0.000931395 6 6 -0.000220259 -0.001072161 -0.000013656 7 1 -0.000343006 -0.000299822 0.000597501 8 1 -0.000012709 -0.000025110 0.000046301 9 1 -0.000070499 0.000054133 -0.000047283 10 6 -0.000283110 -0.000900206 0.000257684 11 6 0.001790108 0.001202458 0.006741943 12 1 0.000067961 -0.000009680 -0.000281887 13 1 -0.000031976 0.000002016 0.000017827 14 1 -0.000779715 -0.000520773 -0.000964008 15 8 -0.002375154 -0.000045152 -0.009131098 16 8 -0.007200353 -0.004522242 -0.007474445 17 16 0.011157827 0.004870182 0.010056983 18 1 -0.000391798 0.001101616 0.000726562 19 1 -0.000182931 -0.000051013 0.000610828 ------------------------------------------------------------------- Cartesian Forces: Max 0.011157827 RMS 0.003068842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010514562 RMS 0.001444170 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.51D-03 DEPred=-1.86D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 3.1189D+00 2.0555D+00 Trust test= 1.35D+00 RLast= 6.85D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00793 0.01382 0.01476 0.01648 Eigenvalues --- 0.02026 0.02046 0.02075 0.02126 0.02130 Eigenvalues --- 0.02163 0.04019 0.05577 0.06568 0.07062 Eigenvalues --- 0.07358 0.10659 0.11545 0.11962 0.12397 Eigenvalues --- 0.13245 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.19070 0.21853 0.22000 0.22544 0.23053 Eigenvalues --- 0.23987 0.24605 0.29000 0.30719 0.30898 Eigenvalues --- 0.31487 0.32397 0.33371 0.34843 0.34862 Eigenvalues --- 0.34950 0.35032 0.37104 0.40114 0.40771 Eigenvalues --- 0.43709 0.44280 0.45854 0.45978 0.46848 Eigenvalues --- 0.58839 RFO step: Lambda=-1.70147980D-03 EMin= 2.52717196D-03 Quartic linear search produced a step of 0.67448. Iteration 1 RMS(Cart)= 0.07377334 RMS(Int)= 0.01326130 Iteration 2 RMS(Cart)= 0.01470386 RMS(Int)= 0.00328912 Iteration 3 RMS(Cart)= 0.00024373 RMS(Int)= 0.00328196 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00328196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62998 0.00035 0.00071 0.00159 0.00309 2.63307 R2 2.65071 -0.00085 -0.00005 -0.00157 -0.00034 2.65038 R3 2.05806 0.00002 -0.00003 0.00006 0.00003 2.05809 R4 2.66590 -0.00036 -0.00173 -0.00193 -0.00414 2.66176 R5 2.05766 -0.00006 -0.00029 -0.00033 -0.00062 2.05704 R6 2.64784 0.00150 0.00153 0.00333 0.00441 2.65225 R7 2.80641 -0.00023 0.00381 -0.00051 0.00580 2.81221 R8 2.65884 -0.00019 -0.00195 -0.00178 -0.00452 2.65433 R9 2.83307 0.00150 0.00314 0.00301 0.00431 2.83738 R10 2.63072 0.00046 0.00078 0.00165 0.00291 2.63363 R11 2.05960 -0.00005 -0.00022 -0.00020 -0.00043 2.05917 R12 2.05672 0.00003 0.00005 0.00010 0.00015 2.05686 R13 2.09541 -0.00007 0.00283 -0.00186 0.00097 2.09638 R14 3.44781 0.00179 -0.00163 0.00976 0.01064 3.45844 R15 2.10429 0.00056 0.00331 0.00046 0.00377 2.10805 R16 2.10331 -0.00121 0.00265 -0.00536 -0.00270 2.10061 R17 2.68343 0.00401 0.00255 0.01087 0.01028 2.69371 R18 2.09989 0.00077 0.00072 0.00317 0.00389 2.10378 R19 3.15733 0.00264 0.02672 0.00838 0.03377 3.19110 R20 2.79270 -0.01051 0.00505 -0.01295 -0.00790 2.78480 A1 2.09474 0.00009 0.00090 0.00075 0.00223 2.09698 A2 2.09644 -0.00005 -0.00047 -0.00045 -0.00122 2.09522 A3 2.09199 -0.00003 -0.00042 -0.00029 -0.00100 2.09099 A4 2.10493 0.00013 -0.00251 -0.00088 -0.00461 2.10032 A5 2.09010 -0.00013 0.00045 0.00007 0.00114 2.09124 A6 2.08811 0.00000 0.00204 0.00082 0.00348 2.09158 A7 2.08055 -0.00005 0.00172 0.00045 0.00225 2.08281 A8 2.06754 -0.00053 0.00731 0.00349 0.01584 2.08338 A9 2.13393 0.00059 -0.00936 -0.00366 -0.01820 2.11573 A10 2.09172 -0.00051 0.00051 0.00020 0.00275 2.09447 A11 2.12884 -0.00008 -0.01342 -0.01051 -0.03357 2.09527 A12 2.06263 0.00059 0.01292 0.01033 0.03078 2.09341 A13 2.10363 0.00026 -0.00193 -0.00062 -0.00440 2.09923 A14 2.08977 -0.00018 0.00054 -0.00011 0.00135 2.09113 A15 2.08978 -0.00008 0.00140 0.00072 0.00304 2.09282 A16 2.09028 0.00008 0.00105 0.00041 0.00173 2.09201 A17 2.09407 -0.00005 -0.00062 -0.00019 -0.00095 2.09312 A18 2.09883 -0.00003 -0.00043 -0.00022 -0.00078 2.09805 A19 1.94669 -0.00071 0.00119 0.00025 0.00367 1.95036 A20 2.01519 0.00014 -0.01232 -0.00398 -0.01837 1.99682 A21 1.90852 0.00014 -0.00739 0.00072 -0.00757 1.90095 A22 1.85536 0.00036 0.00813 0.00143 0.01046 1.86583 A23 1.83273 -0.00013 0.00302 -0.00109 0.00158 1.83431 A24 1.89575 0.00019 0.00947 0.00299 0.01253 1.90829 A25 1.94917 0.00003 0.00461 0.00388 0.01088 1.96005 A26 1.98010 -0.00068 -0.02508 -0.02105 -0.06221 1.91789 A27 1.95852 -0.00026 0.00534 0.00145 0.01160 1.97012 A28 1.88855 0.00102 0.01983 0.01269 0.03757 1.92612 A29 1.90613 -0.00028 -0.00153 -0.00219 -0.00495 1.90118 A30 1.77216 0.00022 -0.00283 0.00594 0.00830 1.78046 A31 2.15052 -0.00109 -0.04561 -0.02013 -0.08055 2.06997 A32 1.81110 0.00014 -0.00198 -0.00837 -0.02090 1.79020 A33 1.83517 -0.00327 0.01198 -0.01731 -0.00687 1.82830 A34 1.84791 0.00374 -0.05065 0.04733 0.00069 1.84860 D1 -0.00677 0.00012 -0.00196 0.00480 0.00286 -0.00391 D2 3.12466 0.00011 -0.00286 0.00658 0.00362 3.12828 D3 3.14076 0.00005 -0.00386 0.00204 -0.00179 3.13897 D4 -0.01100 0.00005 -0.00476 0.00381 -0.00103 -0.01202 D5 0.01726 -0.00003 0.00589 -0.00360 0.00233 0.01959 D6 -3.12649 -0.00008 0.00534 -0.00536 -0.00009 -3.12658 D7 -3.13025 0.00003 0.00778 -0.00084 0.00697 -3.12328 D8 0.00918 -0.00002 0.00723 -0.00260 0.00455 0.01373 D9 -0.01929 -0.00006 -0.00668 0.00228 -0.00437 -0.02367 D10 3.07178 0.00010 -0.01502 0.00822 -0.00724 3.06455 D11 3.13245 -0.00005 -0.00578 0.00051 -0.00512 3.12733 D12 -0.05966 0.00011 -0.01411 0.00645 -0.00799 -0.06765 D13 0.03474 -0.00009 0.01139 -0.01045 0.00090 0.03564 D14 -3.10894 -0.00003 0.01226 0.00037 0.01307 -3.09588 D15 -3.05433 -0.00022 0.01966 -0.01685 0.00277 -3.05156 D16 0.08517 -0.00016 0.02053 -0.00602 0.01494 0.10012 D17 0.53550 -0.00041 -0.06233 -0.03292 -0.09529 0.44021 D18 2.65574 -0.00039 -0.05977 -0.03381 -0.09224 2.56350 D19 -1.48383 0.00008 -0.06223 -0.03217 -0.09473 -1.57857 D20 -2.65824 -0.00026 -0.07066 -0.02665 -0.09756 -2.75580 D21 -0.53800 -0.00024 -0.06810 -0.02755 -0.09451 -0.63251 D22 1.60561 0.00022 -0.07056 -0.02591 -0.09700 1.50861 D23 -0.02462 0.00017 -0.00757 0.01177 0.00435 -0.02027 D24 3.11742 0.00019 -0.01028 0.01447 0.00447 3.12188 D25 3.11898 0.00011 -0.00835 0.00137 -0.00773 3.11126 D26 -0.02217 0.00013 -0.01106 0.00408 -0.00762 -0.02978 D27 -1.52053 0.00013 0.09399 0.06111 0.15709 -1.36344 D28 0.61944 0.00100 0.10517 0.06512 0.16818 0.78763 D29 2.61561 0.00066 0.08870 0.06002 0.14657 2.76218 D30 1.61901 0.00019 0.09482 0.07175 0.16922 1.78823 D31 -2.52420 0.00106 0.10600 0.07576 0.18031 -2.34389 D32 -0.52804 0.00073 0.08953 0.07066 0.15870 -0.36933 D33 -0.00160 -0.00010 -0.00112 -0.00466 -0.00590 -0.00750 D34 -3.14103 -0.00005 -0.00057 -0.00289 -0.00348 3.13868 D35 3.13955 -0.00012 0.00159 -0.00736 -0.00601 3.13354 D36 0.00012 -0.00007 0.00214 -0.00560 -0.00359 -0.00346 D37 0.30518 -0.00060 0.00327 0.00227 0.00240 0.30758 D38 2.24226 0.00237 -0.04872 0.04472 -0.00707 2.23519 D39 2.47389 -0.00115 0.00284 0.00100 0.00271 2.47660 D40 -1.87222 0.00182 -0.04915 0.04345 -0.00676 -1.87898 D41 -1.84519 -0.00104 0.01430 0.00181 0.01564 -1.82956 D42 0.09189 0.00193 -0.03769 0.04426 0.00616 0.09805 D43 -0.83836 -0.00131 -0.17459 -0.09240 -0.26133 -1.09969 D44 1.33477 -0.00097 -0.17072 -0.09250 -0.26362 1.07116 D45 -2.94339 -0.00080 -0.16631 -0.08744 -0.25033 3.08947 D46 0.37125 0.00126 0.11508 0.05633 0.16523 0.53648 D47 -1.55648 0.00343 0.12212 0.06133 0.18064 -1.37584 Item Value Threshold Converged? Maximum Force 0.010515 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.327588 0.001800 NO RMS Displacement 0.082507 0.001200 NO Predicted change in Energy=-1.623965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002752 -1.105265 -0.168962 2 6 0 -1.693476 -1.580822 -0.135854 3 6 0 -0.616243 -0.688258 0.028144 4 6 0 -0.872766 0.687910 0.129148 5 6 0 -2.195849 1.159071 0.109544 6 6 0 -3.257213 0.267383 -0.034246 7 1 0 0.864219 -2.223531 -0.317995 8 1 0 -3.831944 -1.799382 -0.298446 9 1 0 -1.502895 -2.648540 -0.228453 10 6 0 0.764631 -1.227244 0.159666 11 6 0 0.266830 1.658632 0.245165 12 1 0 -2.392308 2.226466 0.206711 13 1 0 -4.282191 0.633419 -0.046576 14 1 0 0.690684 1.690781 1.272274 15 8 0 1.281884 1.329990 -0.700122 16 8 0 3.055727 0.004416 0.518260 17 16 0 2.065029 -0.159541 -0.560298 18 1 0 -0.011335 2.691535 -0.063234 19 1 0 0.984240 -1.399567 1.239709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393361 0.000000 3 C 2.430673 1.408544 0.000000 4 C 2.800212 2.427125 1.403511 0.000000 5 C 2.419892 2.796357 2.431955 1.404609 0.000000 6 C 1.402520 2.423109 2.809246 2.426753 1.393656 7 H 4.028176 2.643494 2.160705 3.419582 4.581354 8 H 1.089093 2.155748 3.417892 3.889241 3.405247 9 H 2.152860 1.088540 2.166726 3.414212 3.884885 10 C 3.783656 2.500928 1.488159 2.519884 3.802822 11 C 4.301255 3.805527 2.516905 1.501479 2.516494 12 H 3.407962 3.886021 3.417881 2.163835 1.089665 13 H 2.162167 3.407679 3.897639 3.414385 2.157198 14 H 4.851443 4.286074 2.985924 2.181023 3.157013 15 O 4.956884 4.200475 2.864713 2.396345 3.574828 16 O 6.197486 5.049334 3.768736 4.006448 5.392525 17 S 5.170101 4.040613 2.795536 3.134349 4.510266 18 H 4.834816 4.592157 3.434715 2.189427 2.674024 19 H 4.238759 3.015824 2.129648 3.006556 4.235195 6 7 8 9 10 6 C 0.000000 7 H 4.824041 0.000000 8 H 2.161396 4.715319 0.000000 9 H 3.408512 2.406633 2.480007 0.000000 10 C 4.294967 1.109354 4.654644 2.704144 0.000000 11 C 3.799016 3.968024 5.390113 4.680596 2.929744 12 H 2.155024 5.539202 4.305252 4.974546 4.679380 13 H 1.088446 5.892484 2.486903 4.304512 5.382845 14 H 4.395333 4.228582 5.924741 5.088583 3.123817 15 O 4.709132 3.598329 6.008789 4.879156 2.747041 16 O 6.342525 3.235085 7.166638 5.326987 2.625775 17 S 5.365189 2.400148 6.126331 4.362949 1.830129 18 H 4.051307 4.998937 5.900908 5.546932 4.001080 19 H 4.731978 1.766286 5.071627 3.146629 1.115534 11 12 13 14 15 11 C 0.000000 12 H 2.719361 0.000000 13 H 4.672233 2.484675 0.000000 14 H 1.111592 3.305635 5.252320 0.000000 15 O 1.425450 3.889177 5.645463 2.090462 0.000000 16 O 3.254068 5.891999 7.386455 3.000964 2.527473 17 S 2.681053 5.113627 6.417156 2.944627 1.688659 18 H 1.113272 2.440941 4.740921 1.810503 1.982888 19 H 3.294902 5.061253 5.789893 3.104430 3.361848 16 17 18 19 16 O 0.000000 17 S 1.473652 0.000000 18 H 4.118933 3.561880 0.000000 19 H 2.604365 2.438400 4.407488 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 -3.018443 -0.902966 -0.126555 2 6 0 -1.750776 -1.477342 -0.058982 3 6 0 -0.610579 -0.667273 0.107556 4 6 0 -0.761305 0.726441 0.176021 5 6 0 -2.043313 1.297791 0.121772 6 6 0 -3.167976 0.487804 -0.024281 7 1 0 0.752146 -2.319319 -0.179448 8 1 0 -3.896593 -1.533630 -0.257851 9 1 0 -1.642004 -2.558327 -0.126490 10 6 0 0.721824 -1.308287 0.276142 11 6 0 0.447956 1.608572 0.294216 12 1 0 -2.158049 2.379006 0.193741 13 1 0 -4.161102 0.931514 -0.063471 14 1 0 0.855056 1.629964 1.328358 15 8 0 1.450785 1.182332 -0.624784 16 8 0 3.094952 -0.249727 0.653513 17 16 0 2.113476 -0.359855 -0.440208 18 1 0 0.256168 2.653001 -0.040090 19 1 0 0.908543 -1.473807 1.363411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4221212 0.6883013 0.5671533 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 341.1118279526 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004620 -0.001760 0.001013 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783532139361E-01 A.U. after 18 cycles NFock= 17 Conv=0.21D-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 -0.000389775 0.001347433 -0.000160940 2 6 0.000777213 0.000364399 -0.000259914 3 6 0.001239628 -0.002767934 0.000537386 4 6 -0.002059792 0.001746234 0.001579307 5 6 0.001070701 -0.000299114 -0.000671309 6 6 -0.000077077 -0.001442550 -0.000219289 7 1 -0.000011890 0.000864253 0.000850507 8 1 0.000026025 -0.000058265 0.000220013 9 1 -0.000065471 0.000095609 0.000022783 10 6 -0.002249412 -0.001167371 0.000329541 11 6 -0.001410293 0.003739948 0.001798311 12 1 0.000036503 -0.000086212 -0.000261571 13 1 0.000053884 0.000032645 0.000001544 14 1 0.000017811 -0.000443977 -0.002056462 15 8 0.000853675 -0.003928162 -0.002717782 16 8 -0.003905904 -0.004079155 -0.004151285 17 16 0.005603697 0.006585219 0.004939442 18 1 -0.000100466 -0.000833692 0.001283426 19 1 0.000590944 0.000330691 -0.001063710 ------------------------------------------------------------------- Cartesian Forces: Max 0.006585219 RMS 0.002023804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006117981 RMS 0.001023498 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.76D-03 DEPred=-1.62D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 3.4570D+00 2.1096D+00 Trust test= 1.09D+00 RLast= 7.03D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.00815 0.01398 0.01556 0.01640 Eigenvalues --- 0.02026 0.02043 0.02074 0.02127 0.02130 Eigenvalues --- 0.02164 0.04128 0.05786 0.06507 0.06623 Eigenvalues --- 0.07115 0.10552 0.11378 0.11499 0.11959 Eigenvalues --- 0.12547 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.18408 0.21144 0.21999 0.22449 0.22803 Eigenvalues --- 0.23854 0.24587 0.29070 0.30544 0.30899 Eigenvalues --- 0.31461 0.32206 0.33096 0.34842 0.34861 Eigenvalues --- 0.34950 0.35032 0.36802 0.40090 0.40779 Eigenvalues --- 0.43435 0.44236 0.45891 0.46322 0.46836 Eigenvalues --- 0.55676 RFO step: Lambda=-6.65155594D-04 EMin= 4.11950911D-03 Quartic linear search produced a step of 0.10899. Iteration 1 RMS(Cart)= 0.01828558 RMS(Int)= 0.00034596 Iteration 2 RMS(Cart)= 0.00027718 RMS(Int)= 0.00024952 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 0.00019 0.00034 0.00028 0.00067 2.63374 R2 2.65038 -0.00123 -0.00004 -0.00290 -0.00286 2.64752 R3 2.05809 -0.00001 0.00000 -0.00005 -0.00005 2.05804 R4 2.66176 -0.00073 -0.00045 -0.00167 -0.00215 2.65961 R5 2.05704 -0.00011 -0.00007 -0.00030 -0.00037 2.05667 R6 2.65225 0.00156 0.00048 0.00441 0.00484 2.65709 R7 2.81221 -0.00126 0.00063 -0.00390 -0.00310 2.80911 R8 2.65433 -0.00102 -0.00049 -0.00240 -0.00294 2.65138 R9 2.83738 0.00046 0.00047 0.00360 0.00393 2.84131 R10 2.63363 0.00031 0.00032 0.00064 0.00099 2.63462 R11 2.05917 -0.00011 -0.00005 -0.00038 -0.00043 2.05874 R12 2.05686 -0.00004 0.00002 -0.00015 -0.00014 2.05673 R13 2.09638 -0.00114 0.00011 -0.00294 -0.00284 2.09354 R14 3.45844 0.00108 0.00116 0.00986 0.01122 3.46966 R15 2.10805 -0.00096 0.00041 -0.00244 -0.00203 2.10603 R16 2.10061 -0.00191 -0.00029 -0.00571 -0.00600 2.09460 R17 2.69371 0.00283 0.00112 0.00961 0.01049 2.70420 R18 2.10378 -0.00110 0.00042 -0.00262 -0.00220 2.10158 R19 3.19110 -0.00096 0.00368 -0.00482 -0.00122 3.18988 R20 2.78480 -0.00612 -0.00086 -0.01170 -0.01256 2.77224 A1 2.09698 0.00015 0.00024 0.00024 0.00051 2.09749 A2 2.09522 -0.00013 -0.00013 -0.00049 -0.00064 2.09458 A3 2.09099 -0.00002 -0.00011 0.00025 0.00013 2.09112 A4 2.10032 0.00013 -0.00050 0.00061 0.00002 2.10034 A5 2.09124 -0.00011 0.00012 -0.00063 -0.00046 2.09078 A6 2.09158 -0.00002 0.00038 0.00003 0.00046 2.09204 A7 2.08281 -0.00035 0.00025 -0.00067 -0.00043 2.08238 A8 2.08338 -0.00027 0.00173 -0.00111 0.00095 2.08434 A9 2.11573 0.00064 -0.00198 0.00240 0.00002 2.11575 A10 2.09447 -0.00012 0.00030 -0.00081 -0.00042 2.09404 A11 2.09527 -0.00055 -0.00366 -0.00101 -0.00546 2.08981 A12 2.09341 0.00066 0.00335 0.00165 0.00547 2.09888 A13 2.09923 0.00010 -0.00048 0.00085 0.00023 2.09947 A14 2.09113 -0.00005 0.00015 -0.00048 -0.00026 2.09086 A15 2.09282 -0.00005 0.00033 -0.00037 0.00003 2.09285 A16 2.09201 0.00010 0.00019 0.00020 0.00039 2.09240 A17 2.09312 0.00000 -0.00010 0.00023 0.00013 2.09324 A18 2.09805 -0.00010 -0.00009 -0.00043 -0.00052 2.09753 A19 1.95036 -0.00053 0.00040 0.00058 0.00112 1.95148 A20 1.99682 0.00061 -0.00200 0.00324 0.00106 1.99788 A21 1.90095 0.00083 -0.00082 0.00423 0.00338 1.90433 A22 1.86583 0.00007 0.00114 0.00026 0.00149 1.86732 A23 1.83431 -0.00008 0.00017 -0.00257 -0.00243 1.83188 A24 1.90829 -0.00100 0.00137 -0.00651 -0.00515 1.90314 A25 1.96005 0.00023 0.00119 0.00049 0.00185 1.96190 A26 1.91789 -0.00025 -0.00678 -0.00214 -0.01011 1.90778 A27 1.97012 0.00004 0.00126 0.00116 0.00277 1.97289 A28 1.92612 -0.00092 0.00410 -0.00746 -0.00307 1.92305 A29 1.90118 -0.00017 -0.00054 -0.00198 -0.00262 1.89856 A30 1.78046 0.00109 0.00090 0.01045 0.01181 1.79227 A31 2.06997 0.00085 -0.00878 0.00766 -0.00235 2.06763 A32 1.79020 -0.00047 -0.00228 -0.00424 -0.00728 1.78292 A33 1.82830 -0.00259 -0.00075 -0.01696 -0.01776 1.81055 A34 1.84860 0.00326 0.00007 0.04018 0.04052 1.88911 D1 -0.00391 0.00015 0.00031 0.00577 0.00610 0.00219 D2 3.12828 0.00019 0.00040 0.00744 0.00784 3.13613 D3 3.13897 0.00011 -0.00020 0.00450 0.00431 -3.13991 D4 -0.01202 0.00015 -0.00011 0.00617 0.00605 -0.00598 D5 0.01959 -0.00010 0.00025 -0.00574 -0.00548 0.01411 D6 -3.12658 -0.00012 -0.00001 -0.00630 -0.00634 -3.13292 D7 -3.12328 -0.00006 0.00076 -0.00446 -0.00369 -3.12698 D8 0.01373 -0.00008 0.00050 -0.00503 -0.00455 0.00919 D9 -0.02367 0.00003 -0.00048 0.00444 0.00395 -0.01971 D10 3.06455 0.00045 -0.00079 0.01778 0.01698 3.08152 D11 3.12733 -0.00002 -0.00056 0.00278 0.00222 3.12954 D12 -0.06765 0.00040 -0.00087 0.01611 0.01524 -0.05241 D13 0.03564 -0.00023 0.00010 -0.01466 -0.01457 0.02107 D14 -3.09588 0.00016 0.00142 0.00615 0.00753 -3.08834 D15 -3.05156 -0.00063 0.00030 -0.02814 -0.02786 -3.07942 D16 0.10012 -0.00025 0.00163 -0.00733 -0.00576 0.09436 D17 0.44021 -0.00018 -0.01039 -0.01185 -0.02223 0.41798 D18 2.56350 -0.00004 -0.01005 -0.00863 -0.01858 2.54492 D19 -1.57857 -0.00028 -0.01033 -0.01162 -0.02197 -1.60054 D20 -2.75580 0.00022 -0.01063 0.00165 -0.00896 -2.76476 D21 -0.63251 0.00036 -0.01030 0.00487 -0.00531 -0.63782 D22 1.50861 0.00012 -0.01057 0.00188 -0.00870 1.49991 D23 -0.02027 0.00027 0.00047 0.01477 0.01528 -0.00499 D24 3.12188 0.00030 0.00049 0.01626 0.01679 3.13867 D25 3.11126 -0.00013 -0.00084 -0.00603 -0.00700 3.10425 D26 -0.02978 -0.00009 -0.00083 -0.00454 -0.00549 -0.03527 D27 -1.36344 0.00027 0.01712 0.00949 0.02670 -1.33673 D28 0.78763 -0.00093 0.01833 -0.00133 0.01676 0.80438 D29 2.76218 0.00028 0.01597 0.01084 0.02661 2.78879 D30 1.78823 0.00066 0.01844 0.03030 0.04891 1.83714 D31 -2.34389 -0.00054 0.01965 0.01947 0.03896 -2.30493 D32 -0.36933 0.00068 0.01730 0.03165 0.04881 -0.32053 D33 -0.00750 -0.00010 -0.00064 -0.00451 -0.00519 -0.01269 D34 3.13868 -0.00008 -0.00038 -0.00395 -0.00434 3.13435 D35 3.13354 -0.00013 -0.00066 -0.00600 -0.00671 3.12684 D36 -0.00346 -0.00011 -0.00039 -0.00543 -0.00585 -0.00931 D37 0.30758 -0.00049 0.00026 0.00001 0.00011 0.30769 D38 2.23519 0.00201 -0.00077 0.03646 0.03549 2.27068 D39 2.47660 -0.00070 0.00030 0.00315 0.00340 2.48000 D40 -1.87898 0.00180 -0.00074 0.03960 0.03879 -1.84019 D41 -1.82956 -0.00124 0.00170 -0.00284 -0.00113 -1.83069 D42 0.09805 0.00126 0.00067 0.03361 0.03426 0.13231 D43 -1.09969 0.00034 -0.02848 0.00323 -0.02492 -1.12461 D44 1.07116 -0.00018 -0.02873 -0.00280 -0.03163 1.03953 D45 3.08947 -0.00019 -0.02728 -0.00279 -0.02984 3.05963 D46 0.53648 0.00017 0.01801 -0.00255 0.01490 0.55138 D47 -1.37584 0.00208 0.01969 0.00403 0.02359 -1.35225 Item Value Threshold Converged? Maximum Force 0.006118 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.079378 0.001800 NO RMS Displacement 0.018294 0.001200 NO Predicted change in Energy=-3.765273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001599 -1.105922 -0.170367 2 6 0 -1.691556 -1.579548 -0.126703 3 6 0 -0.617799 -0.685850 0.043990 4 6 0 -0.878614 0.692051 0.146018 5 6 0 -2.200452 1.160483 0.102797 6 6 0 -3.259052 0.265698 -0.047072 7 1 0 0.862278 -2.218588 -0.303771 8 1 0 -3.828552 -1.802432 -0.301095 9 1 0 -1.499078 -2.646840 -0.217993 10 6 0 0.764350 -1.219514 0.164840 11 6 0 0.265293 1.661228 0.259386 12 1 0 -2.399309 2.228469 0.184861 13 1 0 -4.284156 0.630409 -0.073600 14 1 0 0.709695 1.673453 1.274739 15 8 0 1.262825 1.331543 -0.712214 16 8 0 3.065500 -0.034588 0.485943 17 16 0 2.059999 -0.150129 -0.576002 18 1 0 -0.015095 2.700181 -0.021229 19 1 0 0.999593 -1.382651 1.241906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393714 0.000000 3 C 2.430002 1.407404 0.000000 4 C 2.799977 2.428047 1.406074 0.000000 5 C 2.419307 2.796321 2.432529 1.403052 0.000000 6 C 1.401009 2.422460 2.808906 2.426014 1.394179 7 H 4.023104 2.638522 2.158900 3.421232 4.578617 8 H 1.089067 2.155653 3.416837 3.889022 3.404806 9 H 2.152735 1.088345 2.165818 3.415504 3.884655 10 C 3.782543 2.499219 1.486518 2.520667 3.802405 11 C 4.302835 3.805385 2.516948 1.503556 2.520946 12 H 3.406920 3.885741 3.418608 2.162084 1.089437 13 H 2.160825 3.407096 3.897248 3.413173 2.157294 14 H 4.856641 4.279260 2.973768 2.181717 3.178922 15 O 4.941674 4.188752 2.859801 2.394007 3.561993 16 O 6.195820 5.039030 3.766451 4.024871 5.413432 17 S 5.166996 4.039712 2.800355 3.141022 4.508870 18 H 4.840234 4.597579 3.439871 2.192310 2.676161 19 H 4.252132 3.025582 2.129904 3.005498 4.243276 6 7 8 9 10 6 C 0.000000 7 H 4.819018 0.000000 8 H 2.160097 4.709255 0.000000 9 H 3.407286 2.401408 2.479190 0.000000 10 C 4.294010 1.107851 4.653132 2.703132 0.000000 11 C 3.802950 3.965666 5.391721 4.679781 2.925179 12 H 2.155324 5.536518 4.304306 4.974068 4.679501 13 H 1.088373 5.886896 2.485567 4.303240 5.382052 14 H 4.413605 4.202733 5.929647 5.076599 3.099052 15 O 4.693166 3.595927 5.992740 4.868253 2.743281 16 O 6.354072 3.201202 7.160493 5.306106 2.608151 17 S 5.361434 2.405653 6.122149 4.362197 1.836066 18 H 4.055938 5.004389 5.907140 5.552617 4.000771 19 H 4.744953 1.762602 5.086065 3.157980 1.114462 11 12 13 14 15 11 C 0.000000 12 H 2.725330 0.000000 13 H 4.676640 2.484602 0.000000 14 H 1.108415 3.340925 5.276789 0.000000 15 O 1.431003 3.875622 5.627470 2.090655 0.000000 16 O 3.281505 5.922518 7.400861 3.014867 2.559595 17 S 2.683254 5.110975 6.411704 2.928142 1.688013 18 H 1.112109 2.439152 4.744637 1.805277 1.995924 19 H 3.281728 5.070510 5.805254 3.069999 3.354806 16 17 18 19 16 O 0.000000 17 S 1.467007 0.000000 18 H 4.150452 3.569041 0.000000 19 H 2.580063 2.438926 4.392564 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 -3.011675 -0.913138 -0.134571 2 6 0 -1.741562 -1.481416 -0.055124 3 6 0 -0.608036 -0.666568 0.123554 4 6 0 -0.767792 0.728464 0.197093 5 6 0 -2.050061 1.292444 0.117924 6 6 0 -3.168973 0.475769 -0.039596 7 1 0 0.760795 -2.310556 -0.167061 8 1 0 -3.885286 -1.548884 -0.271312 9 1 0 -1.627087 -2.561495 -0.124546 10 6 0 0.727965 -1.298638 0.282694 11 6 0 0.442430 1.612349 0.318709 12 1 0 -2.170659 2.373519 0.177976 13 1 0 -4.163424 0.914701 -0.094030 14 1 0 0.866084 1.610121 1.342963 15 8 0 1.431985 1.192266 -0.625790 16 8 0 3.103864 -0.281386 0.633058 17 16 0 2.114033 -0.341552 -0.448018 18 1 0 0.245651 2.663919 0.014959 19 1 0 0.928822 -1.459142 1.367093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4182882 0.6882920 0.5672529 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 341.0810587342 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002550 -0.000388 -0.001371 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788058874081E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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 -0.000595028 0.000661803 -0.000186034 2 6 0.000667441 0.000170891 -0.000100573 3 6 0.000843061 -0.000922999 0.000069201 4 6 -0.000019924 0.000991450 0.000095976 5 6 0.001079861 0.000142065 -0.000082958 6 6 -0.000423866 -0.000793730 -0.000072127 7 1 0.000188012 0.000453574 0.000409358 8 1 -0.000015598 -0.000129435 0.000129153 9 1 -0.000054145 -0.000042334 0.000050468 10 6 -0.001600564 -0.000502735 0.000209030 11 6 -0.001292548 0.001384855 -0.000069580 12 1 -0.000083648 0.000037077 -0.000043620 13 1 -0.000004120 0.000115122 -0.000020944 14 1 0.000296514 -0.000319147 -0.000811319 15 8 0.000566944 -0.002976865 0.000616480 16 8 -0.000576515 -0.001004866 -0.000771459 17 16 0.000034817 0.003633671 0.000792409 18 1 0.000338888 -0.001216031 0.000387112 19 1 0.000650417 0.000317634 -0.000600574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003633671 RMS 0.000854441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506044 RMS 0.000427541 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -4.53D-04 DEPred=-3.77D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.5480D+00 4.4754D-01 Trust test= 1.20D+00 RLast= 1.49D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00779 0.01370 0.01557 0.01635 Eigenvalues --- 0.02026 0.02039 0.02075 0.02125 0.02130 Eigenvalues --- 0.02159 0.04106 0.05453 0.06079 0.06615 Eigenvalues --- 0.07140 0.10254 0.11106 0.11477 0.11623 Eigenvalues --- 0.11972 0.15999 0.16000 0.16000 0.16008 Eigenvalues --- 0.18339 0.20947 0.21999 0.22444 0.22769 Eigenvalues --- 0.23831 0.24640 0.28848 0.30773 0.30933 Eigenvalues --- 0.31306 0.31578 0.33095 0.34846 0.34862 Eigenvalues --- 0.34951 0.35034 0.37081 0.40033 0.40779 Eigenvalues --- 0.43109 0.44676 0.45905 0.46824 0.47288 Eigenvalues --- 0.55920 RFO step: Lambda=-8.86002355D-05 EMin= 4.47469124D-03 Quartic linear search produced a step of 0.37028. Iteration 1 RMS(Cart)= 0.01225874 RMS(Int)= 0.00012555 Iteration 2 RMS(Cart)= 0.00012987 RMS(Int)= 0.00001674 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63374 0.00059 0.00025 0.00159 0.00184 2.63558 R2 2.64752 -0.00039 -0.00106 -0.00024 -0.00129 2.64623 R3 2.05804 0.00008 -0.00002 0.00032 0.00030 2.05834 R4 2.65961 -0.00019 -0.00080 0.00011 -0.00068 2.65893 R5 2.05667 0.00003 -0.00014 0.00023 0.00010 2.05677 R6 2.65709 0.00028 0.00179 -0.00006 0.00173 2.65882 R7 2.80911 -0.00073 -0.00115 -0.00180 -0.00294 2.80617 R8 2.65138 -0.00053 -0.00109 -0.00069 -0.00178 2.64960 R9 2.84131 -0.00097 0.00145 -0.00385 -0.00240 2.83891 R10 2.63462 0.00055 0.00037 0.00141 0.00178 2.63640 R11 2.05874 0.00005 -0.00016 0.00031 0.00015 2.05889 R12 2.05673 0.00004 -0.00005 0.00020 0.00015 2.05688 R13 2.09354 -0.00057 -0.00105 -0.00104 -0.00210 2.09144 R14 3.46966 0.00014 0.00415 0.00152 0.00567 3.47533 R15 2.10603 -0.00049 -0.00075 -0.00079 -0.00154 2.10449 R16 2.09460 -0.00063 -0.00222 -0.00041 -0.00263 2.09197 R17 2.70420 -0.00034 0.00389 -0.00259 0.00129 2.70549 R18 2.10158 -0.00132 -0.00081 -0.00447 -0.00528 2.09630 R19 3.18988 -0.00251 -0.00045 -0.00825 -0.00871 3.18118 R20 2.77224 -0.00103 -0.00465 -0.00026 -0.00491 2.76734 A1 2.09749 -0.00004 0.00019 -0.00023 -0.00004 2.09744 A2 2.09458 -0.00007 -0.00024 -0.00053 -0.00076 2.09382 A3 2.09112 0.00011 0.00005 0.00075 0.00080 2.09192 A4 2.10034 0.00009 0.00001 0.00053 0.00053 2.10087 A5 2.09078 -0.00010 -0.00017 -0.00065 -0.00082 2.08996 A6 2.09204 0.00001 0.00017 0.00011 0.00029 2.09233 A7 2.08238 -0.00019 -0.00016 -0.00074 -0.00091 2.08147 A8 2.08434 0.00024 0.00035 0.00163 0.00199 2.08633 A9 2.11575 -0.00004 0.00001 -0.00086 -0.00089 2.11486 A10 2.09404 0.00017 -0.00016 0.00074 0.00056 2.09461 A11 2.08981 -0.00021 -0.00202 0.00032 -0.00177 2.08804 A12 2.09888 0.00004 0.00203 -0.00088 0.00115 2.10003 A13 2.09947 0.00006 0.00009 0.00023 0.00031 2.09977 A14 2.09086 0.00005 -0.00010 0.00062 0.00053 2.09139 A15 2.09285 -0.00011 0.00001 -0.00085 -0.00083 2.09202 A16 2.09240 -0.00009 0.00014 -0.00049 -0.00036 2.09204 A17 2.09324 0.00015 0.00005 0.00106 0.00111 2.09435 A18 2.09753 -0.00006 -0.00019 -0.00056 -0.00075 2.09678 A19 1.95148 -0.00001 0.00041 0.00272 0.00314 1.95462 A20 1.99788 -0.00005 0.00039 -0.00074 -0.00038 1.99750 A21 1.90433 0.00077 0.00125 0.00504 0.00630 1.91063 A22 1.86732 0.00003 0.00055 -0.00075 -0.00019 1.86713 A23 1.83188 -0.00006 -0.00090 -0.00039 -0.00131 1.83057 A24 1.90314 -0.00073 -0.00191 -0.00618 -0.00808 1.89506 A25 1.96190 0.00029 0.00069 0.00152 0.00218 1.96408 A26 1.90778 0.00001 -0.00374 0.00030 -0.00348 1.90430 A27 1.97289 0.00001 0.00103 0.00095 0.00200 1.97489 A28 1.92305 -0.00062 -0.00114 -0.00511 -0.00625 1.91680 A29 1.89856 0.00009 -0.00097 0.00304 0.00207 1.90062 A30 1.79227 0.00019 0.00437 -0.00118 0.00321 1.79548 A31 2.06763 0.00075 -0.00087 0.00743 0.00651 2.07413 A32 1.78292 -0.00018 -0.00270 -0.00090 -0.00364 1.77929 A33 1.81055 -0.00058 -0.00657 -0.00155 -0.00807 1.80247 A34 1.88911 0.00082 0.01500 0.00586 0.02088 1.91000 D1 0.00219 0.00003 0.00226 -0.00056 0.00170 0.00389 D2 3.13613 0.00003 0.00290 -0.00200 0.00090 3.13703 D3 -3.13991 0.00007 0.00159 0.00289 0.00448 -3.13543 D4 -0.00598 0.00006 0.00224 0.00144 0.00368 -0.00230 D5 0.01411 -0.00003 -0.00203 -0.00075 -0.00278 0.01132 D6 -3.13292 -0.00003 -0.00235 0.00034 -0.00201 -3.13493 D7 -3.12698 -0.00006 -0.00137 -0.00419 -0.00556 -3.13253 D8 0.00919 -0.00006 -0.00168 -0.00310 -0.00479 0.00440 D9 -0.01971 0.00002 0.00146 0.00165 0.00310 -0.01661 D10 3.08152 0.00016 0.00629 0.00261 0.00889 3.09041 D11 3.12954 0.00003 0.00082 0.00309 0.00391 3.13345 D12 -0.05241 0.00017 0.00564 0.00406 0.00970 -0.04271 D13 0.02107 -0.00007 -0.00540 -0.00143 -0.00682 0.01425 D14 -3.08834 -0.00002 0.00279 -0.00786 -0.00509 -3.09344 D15 -3.07942 -0.00022 -0.01032 -0.00247 -0.01277 -3.09220 D16 0.09436 -0.00017 -0.00213 -0.00890 -0.01105 0.08331 D17 0.41798 0.00005 -0.00823 -0.00236 -0.01058 0.40740 D18 2.54492 0.00005 -0.00688 -0.00179 -0.00866 2.53626 D19 -1.60054 -0.00034 -0.00813 -0.00653 -0.01468 -1.61521 D20 -2.76476 0.00019 -0.00332 -0.00137 -0.00468 -2.76944 D21 -0.63782 0.00019 -0.00197 -0.00080 -0.00276 -0.64058 D22 1.49991 -0.00020 -0.00322 -0.00554 -0.00877 1.49113 D23 -0.00499 0.00007 0.00566 0.00013 0.00579 0.00080 D24 3.13867 0.00006 0.00622 -0.00146 0.00476 -3.13975 D25 3.10425 0.00001 -0.00259 0.00662 0.00400 3.10825 D26 -0.03527 0.00000 -0.00203 0.00502 0.00297 -0.03231 D27 -1.33673 0.00029 0.00989 0.00879 0.01868 -1.31805 D28 0.80438 -0.00031 0.00620 0.00351 0.00971 0.81409 D29 2.78879 -0.00006 0.00985 0.00278 0.01263 2.80142 D30 1.83714 0.00033 0.01811 0.00230 0.02042 1.85756 D31 -2.30493 -0.00026 0.01443 -0.00297 0.01145 -2.29348 D32 -0.32053 -0.00001 0.01807 -0.00370 0.01437 -0.30616 D33 -0.01269 -0.00002 -0.00192 0.00096 -0.00097 -0.01366 D34 3.13435 -0.00002 -0.00161 -0.00014 -0.00174 3.13260 D35 3.12684 -0.00001 -0.00248 0.00255 0.00006 3.12690 D36 -0.00931 -0.00001 -0.00217 0.00146 -0.00071 -0.01003 D37 0.30769 0.00004 0.00004 0.01264 0.01268 0.32037 D38 2.27068 0.00067 0.01314 0.01814 0.03128 2.30196 D39 2.48000 0.00002 0.00126 0.01508 0.01633 2.49634 D40 -1.84019 0.00065 0.01436 0.02058 0.03494 -1.80525 D41 -1.83069 -0.00038 -0.00042 0.01129 0.01088 -1.81981 D42 0.13231 0.00025 0.01268 0.01679 0.02948 0.16179 D43 -1.12461 -0.00008 -0.00923 0.00880 -0.00042 -1.12503 D44 1.03953 -0.00013 -0.01171 0.00750 -0.00418 1.03535 D45 3.05963 -0.00019 -0.01105 0.00820 -0.00283 3.05680 D46 0.55138 -0.00003 0.00552 -0.01556 -0.01007 0.54131 D47 -1.35225 0.00041 0.00873 -0.01546 -0.00668 -1.35893 Item Value Threshold Converged? Maximum Force 0.002506 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.052877 0.001800 NO RMS Displacement 0.012273 0.001200 NO Predicted change in Energy=-7.843635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002476 -1.105984 -0.171675 2 6 0 -1.691405 -1.578955 -0.121237 3 6 0 -0.618653 -0.684756 0.050172 4 6 0 -0.881727 0.693817 0.149891 5 6 0 -2.202418 1.161496 0.095446 6 6 0 -3.260902 0.265462 -0.056528 7 1 0 0.864853 -2.214991 -0.293973 8 1 0 -3.828390 -1.804634 -0.298821 9 1 0 -1.498844 -2.646730 -0.207177 10 6 0 0.763937 -1.213846 0.166899 11 6 0 0.261151 1.661366 0.270493 12 1 0 -2.402574 2.229786 0.171237 13 1 0 -4.285654 0.630824 -0.090046 14 1 0 0.711959 1.661538 1.281566 15 8 0 1.256805 1.334578 -0.705010 16 8 0 3.077525 -0.062327 0.457962 17 16 0 2.054924 -0.142911 -0.587167 18 1 0 -0.017097 2.700853 0.001001 19 1 0 1.013256 -1.367133 1.241402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394688 0.000000 3 C 2.430898 1.407043 0.000000 4 C 2.800048 2.427875 1.406988 0.000000 5 C 2.419279 2.796097 2.432902 1.402110 0.000000 6 C 1.400324 2.422681 2.809943 2.426226 1.395120 7 H 4.025058 2.639855 2.158899 3.421801 4.578260 8 H 1.089225 2.156195 3.417358 3.889270 3.405460 9 H 2.153153 1.088397 2.165712 3.415784 3.884479 10 C 3.783139 2.499006 1.484963 2.519460 3.800871 11 C 4.301745 3.803368 2.515331 1.502287 2.519858 12 H 3.406586 3.885589 3.419296 2.161627 1.089518 13 H 2.160951 3.407965 3.898373 3.412954 2.157751 14 H 4.854701 4.271394 2.965123 2.181057 3.185988 15 O 4.937841 4.185858 2.857508 2.390555 3.554844 16 O 6.200975 5.037690 3.770337 4.042566 5.432031 17 S 5.165022 4.039096 2.801395 3.141224 4.504709 18 H 4.840901 4.597282 3.438988 2.190422 2.674728 19 H 4.265102 3.035925 2.132555 3.004974 4.248263 6 7 8 9 10 6 C 0.000000 7 H 4.819843 0.000000 8 H 2.160103 4.711152 0.000000 9 H 3.407111 2.404370 2.478772 0.000000 10 C 4.293903 1.106743 4.653536 2.704306 0.000000 11 C 3.802677 3.963487 5.390884 4.678188 2.920680 12 H 2.155730 5.536112 4.304700 4.973965 4.678184 13 H 1.088452 5.887951 2.486792 4.303764 5.382118 14 H 4.418501 4.187264 5.926782 5.066081 3.084318 15 O 4.687560 3.594721 5.989896 4.867469 2.738176 16 O 6.367716 3.177308 7.162404 5.297614 2.600655 17 S 5.357832 2.407436 6.120283 4.363803 1.839067 18 H 4.056688 5.003036 5.908914 5.552977 3.995298 19 H 4.755882 1.760189 5.099533 3.169605 1.113648 11 12 13 14 15 11 C 0.000000 12 H 2.725506 0.000000 13 H 4.676049 2.484137 0.000000 14 H 1.107022 3.355004 5.283921 0.000000 15 O 1.431686 3.867850 5.620703 2.085725 0.000000 16 O 3.307299 5.947056 7.416008 3.040714 2.572716 17 S 2.684888 5.106286 6.406928 2.924339 1.683406 18 H 1.109315 2.437496 4.744880 1.803204 1.996995 19 H 3.268047 5.074541 5.817476 3.043885 3.338724 16 17 18 19 16 O 0.000000 17 S 1.464411 0.000000 18 H 4.173807 3.567381 0.000000 19 H 2.564665 2.434637 4.375926 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 -3.009240 -0.919506 -0.138155 2 6 0 -1.737076 -1.484369 -0.050509 3 6 0 -0.606586 -0.666605 0.131216 4 6 0 -0.771665 0.728804 0.203309 5 6 0 -2.053717 1.289012 0.111522 6 6 0 -3.170530 0.468729 -0.050422 7 1 0 0.769797 -2.305034 -0.155080 8 1 0 -3.880446 -1.559197 -0.273085 9 1 0 -1.620198 -2.564531 -0.115303 10 6 0 0.731418 -1.291420 0.287632 11 6 0 0.435136 1.613812 0.334692 12 1 0 -2.177912 2.370056 0.165990 13 1 0 -4.165309 0.906030 -0.112957 14 1 0 0.862884 1.599102 1.355629 15 8 0 1.425431 1.199644 -0.612676 16 8 0 3.115200 -0.303985 0.613149 17 16 0 2.112215 -0.329037 -0.453573 18 1 0 0.238435 2.665773 0.042684 19 1 0 0.945817 -1.443621 1.369797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206748 0.6879820 0.5668576 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 341.0908329922 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001707 -0.000253 -0.000827 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789012404770E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 -0.000097163 0.000290180 0.000062345 2 6 0.000239613 0.000264392 -0.000081684 3 6 0.000075635 -0.000642759 -0.000219998 4 6 -0.000290085 0.000244742 0.000087470 5 6 0.000263788 0.000013669 0.000048968 6 6 -0.000092298 -0.000337549 -0.000022624 7 1 0.000067169 0.000069667 0.000147518 8 1 0.000060861 -0.000042257 -0.000012078 9 1 -0.000037273 0.000002981 0.000005192 10 6 -0.000555249 -0.000168306 0.000218983 11 6 -0.000348195 0.000296488 -0.000061004 12 1 -0.000083169 0.000002045 -0.000021004 13 1 0.000056473 0.000060100 -0.000044294 14 1 0.000117045 -0.000087937 0.000123717 15 8 0.001081518 -0.001655302 0.000295291 16 8 0.000708569 0.000164962 0.000568666 17 16 -0.001519583 0.001495195 -0.000979346 18 1 0.000131338 -0.000098891 -0.000007752 19 1 0.000221004 0.000128580 -0.000108365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655302 RMS 0.000462483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001800169 RMS 0.000225717 Search for a local minimum. Step number 9 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 7 8 9 DE= -9.54D-05 DEPred=-7.84D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 3.5480D+00 2.5746D-01 Trust test= 1.22D+00 RLast= 8.58D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00421 0.00646 0.01388 0.01550 0.01639 Eigenvalues --- 0.02026 0.02038 0.02074 0.02125 0.02130 Eigenvalues --- 0.02169 0.04143 0.05626 0.06237 0.06633 Eigenvalues --- 0.07108 0.09866 0.11279 0.11519 0.11557 Eigenvalues --- 0.11920 0.15997 0.15999 0.16000 0.16012 Eigenvalues --- 0.18315 0.20832 0.21999 0.22413 0.22793 Eigenvalues --- 0.23799 0.24638 0.28811 0.30820 0.30925 Eigenvalues --- 0.31501 0.31798 0.33107 0.34846 0.34863 Eigenvalues --- 0.34952 0.35034 0.37534 0.40148 0.41176 Eigenvalues --- 0.42453 0.44778 0.45841 0.46038 0.46947 Eigenvalues --- 0.58549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.52718110D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25463 -0.25463 Iteration 1 RMS(Cart)= 0.00848222 RMS(Int)= 0.00004359 Iteration 2 RMS(Cart)= 0.00005103 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63558 0.00003 0.00047 -0.00007 0.00040 2.63598 R2 2.64623 -0.00023 -0.00033 -0.00055 -0.00088 2.64535 R3 2.05834 -0.00002 0.00008 -0.00009 -0.00002 2.05832 R4 2.65893 -0.00031 -0.00017 -0.00091 -0.00109 2.65784 R5 2.05677 -0.00001 0.00003 -0.00005 -0.00003 2.05675 R6 2.65882 0.00022 0.00044 0.00068 0.00111 2.65993 R7 2.80617 -0.00020 -0.00075 -0.00060 -0.00135 2.80482 R8 2.64960 -0.00014 -0.00045 -0.00026 -0.00071 2.64889 R9 2.83891 0.00005 -0.00061 0.00100 0.00039 2.83930 R10 2.63640 0.00007 0.00045 0.00012 0.00058 2.63697 R11 2.05889 0.00002 0.00004 0.00002 0.00006 2.05895 R12 2.05688 -0.00003 0.00004 -0.00013 -0.00009 2.05679 R13 2.09144 -0.00012 -0.00053 -0.00028 -0.00081 2.09063 R14 3.47533 0.00020 0.00144 0.00127 0.00271 3.47804 R15 2.10449 -0.00007 -0.00039 -0.00008 -0.00047 2.10402 R16 2.09197 0.00016 -0.00067 0.00071 0.00004 2.09201 R17 2.70549 0.00014 0.00033 0.00134 0.00167 2.70717 R18 2.09630 -0.00012 -0.00134 0.00003 -0.00132 2.09499 R19 3.18118 -0.00180 -0.00222 -0.00390 -0.00612 3.17506 R20 2.76734 0.00091 -0.00125 0.00177 0.00052 2.76785 A1 2.09744 0.00004 -0.00001 0.00026 0.00025 2.09769 A2 2.09382 -0.00010 -0.00019 -0.00063 -0.00082 2.09299 A3 2.09192 0.00005 0.00020 0.00037 0.00057 2.09250 A4 2.10087 0.00005 0.00013 -0.00006 0.00007 2.10094 A5 2.08996 -0.00006 -0.00021 -0.00022 -0.00043 2.08953 A6 2.09233 0.00001 0.00007 0.00029 0.00036 2.09269 A7 2.08147 -0.00006 -0.00023 -0.00003 -0.00026 2.08121 A8 2.08633 0.00019 0.00051 0.00150 0.00203 2.08836 A9 2.11486 -0.00012 -0.00023 -0.00146 -0.00172 2.11315 A10 2.09461 0.00002 0.00014 0.00008 0.00022 2.09483 A11 2.08804 -0.00014 -0.00045 -0.00149 -0.00196 2.08608 A12 2.10003 0.00012 0.00029 0.00136 0.00167 2.10170 A13 2.09977 -0.00003 0.00008 -0.00030 -0.00022 2.09955 A14 2.09139 0.00010 0.00013 0.00072 0.00086 2.09225 A15 2.09202 -0.00007 -0.00021 -0.00043 -0.00064 2.09139 A16 2.09204 -0.00001 -0.00009 0.00006 -0.00003 2.09201 A17 2.09435 0.00008 0.00028 0.00042 0.00071 2.09506 A18 2.09678 -0.00007 -0.00019 -0.00049 -0.00068 2.09610 A19 1.95462 0.00004 0.00080 0.00095 0.00175 1.95637 A20 1.99750 -0.00014 -0.00010 -0.00184 -0.00197 1.99553 A21 1.91063 0.00028 0.00160 0.00180 0.00340 1.91403 A22 1.86713 0.00001 -0.00005 0.00009 0.00006 1.86719 A23 1.83057 -0.00004 -0.00033 0.00003 -0.00032 1.83025 A24 1.89506 -0.00014 -0.00206 -0.00096 -0.00301 1.89205 A25 1.96408 0.00004 0.00055 -0.00023 0.00031 1.96439 A26 1.90430 -0.00006 -0.00089 -0.00130 -0.00220 1.90210 A27 1.97489 0.00008 0.00051 0.00139 0.00191 1.97680 A28 1.91680 -0.00005 -0.00159 0.00022 -0.00137 1.91544 A29 1.90062 0.00002 0.00053 0.00040 0.00092 1.90154 A30 1.79548 -0.00002 0.00082 -0.00052 0.00031 1.79578 A31 2.07413 0.00025 0.00166 0.00124 0.00288 2.07702 A32 1.77929 0.00017 -0.00093 -0.00037 -0.00134 1.77794 A33 1.80247 0.00014 -0.00206 -0.00018 -0.00222 1.80025 A34 1.91000 -0.00021 0.00532 -0.00043 0.00489 1.91489 D1 0.00389 0.00001 0.00043 0.00031 0.00074 0.00463 D2 3.13703 0.00002 0.00023 0.00095 0.00118 3.13820 D3 -3.13543 -0.00002 0.00114 -0.00136 -0.00022 -3.13565 D4 -0.00230 -0.00001 0.00094 -0.00072 0.00022 -0.00208 D5 0.01132 -0.00002 -0.00071 -0.00113 -0.00184 0.00949 D6 -3.13493 -0.00004 -0.00051 -0.00217 -0.00268 -3.13761 D7 -3.13253 0.00001 -0.00142 0.00053 -0.00088 -3.13342 D8 0.00440 -0.00001 -0.00122 -0.00050 -0.00172 0.00268 D9 -0.01661 0.00002 0.00079 0.00069 0.00148 -0.01513 D10 3.09041 0.00005 0.00226 0.00108 0.00334 3.09376 D11 3.13345 0.00000 0.00100 0.00006 0.00105 3.13450 D12 -0.04271 0.00003 0.00247 0.00044 0.00291 -0.03980 D13 0.01425 -0.00002 -0.00174 -0.00088 -0.00261 0.01164 D14 -3.09344 -0.00001 -0.00130 0.00076 -0.00054 -3.09398 D15 -3.09220 -0.00006 -0.00325 -0.00133 -0.00458 -3.09677 D16 0.08331 -0.00004 -0.00281 0.00030 -0.00251 0.08080 D17 0.40740 -0.00002 -0.00269 -0.00864 -0.01133 0.39607 D18 2.53626 -0.00009 -0.00221 -0.00917 -0.01137 2.52490 D19 -1.61521 -0.00017 -0.00374 -0.01035 -0.01409 -1.62931 D20 -2.76944 0.00001 -0.00119 -0.00822 -0.00940 -2.77884 D21 -0.64058 -0.00006 -0.00070 -0.00875 -0.00944 -0.65001 D22 1.49113 -0.00014 -0.00223 -0.00993 -0.01217 1.47897 D23 0.00080 0.00001 0.00147 0.00006 0.00153 0.00234 D24 -3.13975 0.00003 0.00121 0.00172 0.00293 -3.13682 D25 3.10825 -0.00002 0.00102 -0.00164 -0.00062 3.10763 D26 -0.03231 0.00000 0.00076 0.00002 0.00077 -0.03153 D27 -1.31805 0.00003 0.00476 0.00463 0.00940 -1.30865 D28 0.81409 -0.00005 0.00247 0.00384 0.00631 0.82040 D29 2.80142 -0.00008 0.00322 0.00319 0.00640 2.80782 D30 1.85756 0.00005 0.00520 0.00629 0.01150 1.86906 D31 -2.29348 -0.00003 0.00292 0.00550 0.00841 -2.28507 D32 -0.30616 -0.00006 0.00366 0.00485 0.00851 -0.29765 D33 -0.01366 0.00002 -0.00025 0.00095 0.00070 -0.01296 D34 3.13260 0.00003 -0.00044 0.00198 0.00154 3.13414 D35 3.12690 0.00000 0.00002 -0.00071 -0.00069 3.12621 D36 -0.01003 0.00001 -0.00018 0.00033 0.00014 -0.00988 D37 0.32037 0.00020 0.00323 0.01125 0.01448 0.33484 D38 2.30196 0.00008 0.00797 0.01059 0.01855 2.32052 D39 2.49634 0.00016 0.00416 0.01128 0.01544 2.51178 D40 -1.80525 0.00004 0.00890 0.01063 0.01952 -1.78573 D41 -1.81981 0.00005 0.00277 0.01091 0.01369 -1.80612 D42 0.16179 -0.00007 0.00751 0.01025 0.01776 0.17955 D43 -1.12503 -0.00008 -0.00011 0.00017 0.00008 -1.12495 D44 1.03535 -0.00011 -0.00106 -0.00084 -0.00189 1.03346 D45 3.05680 -0.00013 -0.00072 -0.00055 -0.00126 3.05553 D46 0.54131 -0.00007 -0.00256 -0.00723 -0.00980 0.53152 D47 -1.35893 -0.00022 -0.00170 -0.00671 -0.00840 -1.36733 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.044841 0.001800 NO RMS Displacement 0.008489 0.001200 NO Predicted change in Energy=-1.636716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002885 -1.105906 -0.174065 2 6 0 -1.691746 -1.578841 -0.119408 3 6 0 -0.619914 -0.684886 0.054293 4 6 0 -0.883873 0.694126 0.153903 5 6 0 -2.203954 1.161710 0.093868 6 6 0 -3.261897 0.265193 -0.061787 7 1 0 0.866021 -2.215336 -0.280014 8 1 0 -3.827790 -1.805360 -0.303247 9 1 0 -1.499316 -2.646706 -0.204338 10 6 0 0.763173 -1.210570 0.171425 11 6 0 0.260395 1.659957 0.277652 12 1 0 -2.405180 2.230035 0.166750 13 1 0 -4.286175 0.631170 -0.101040 14 1 0 0.715156 1.652323 1.286948 15 8 0 1.252875 1.334659 -0.702872 16 8 0 3.085384 -0.071583 0.434233 17 16 0 2.048600 -0.141412 -0.598000 18 1 0 -0.015076 2.701127 0.014755 19 1 0 1.020474 -1.352247 1.245381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394898 0.000000 3 C 2.430629 1.406467 0.000000 4 C 2.799624 2.427702 1.407577 0.000000 5 C 2.419123 2.796151 2.433242 1.401732 0.000000 6 C 1.399859 2.422634 2.810018 2.426006 1.395426 7 H 4.026226 2.640661 2.159176 3.422774 4.579189 8 H 1.089216 2.155874 3.416689 3.888839 3.405590 9 H 2.153068 1.088383 2.165404 3.415885 3.884517 10 C 3.783320 2.499366 1.484248 2.518121 3.799680 11 C 4.301516 3.802409 2.514581 1.502494 2.520921 12 H 3.406157 3.885667 3.420027 2.161841 1.089551 13 H 2.160925 3.408159 3.898410 3.412422 2.157569 14 H 4.854505 4.267485 2.960472 2.181473 3.191449 15 O 4.934317 4.183264 2.856431 2.389568 3.551672 16 O 6.205390 5.039773 3.774881 4.052147 5.441871 17 S 5.160182 4.035522 2.800325 3.140522 4.501225 18 H 4.843156 4.598624 3.439837 2.191397 2.677173 19 H 4.273515 3.044689 2.134230 3.000918 4.247694 6 7 8 9 10 6 C 0.000000 7 H 4.820825 0.000000 8 H 2.160030 4.711739 0.000000 9 H 3.406783 2.405541 2.477789 0.000000 10 C 4.293420 1.106313 4.653603 2.706019 0.000000 11 C 3.803567 3.961776 5.390651 4.677204 2.916161 12 H 2.155643 5.537299 4.304547 4.974022 4.677205 13 H 1.088405 5.888952 2.487505 4.303687 5.381650 14 H 4.422688 4.175753 5.926436 5.060580 3.072923 15 O 4.683793 3.595960 5.986032 4.865630 2.735397 16 O 6.375534 3.167238 7.165322 5.297028 2.599813 17 S 5.352965 2.408479 6.114537 4.361098 1.840500 18 H 4.059739 5.003482 5.911543 5.554304 3.991440 19 H 4.760621 1.759434 5.109719 3.182240 1.113399 11 12 13 14 15 11 C 0.000000 12 H 2.728109 0.000000 13 H 4.676869 2.483188 0.000000 14 H 1.107043 3.365278 5.289856 0.000000 15 O 1.432572 3.865140 5.615886 2.085530 0.000000 16 O 3.317124 5.959470 7.424302 3.052369 2.574610 17 S 2.685028 5.103407 6.401034 2.923797 1.680167 18 H 1.108618 2.440825 4.747675 1.803248 1.997480 19 H 3.253858 5.072603 5.822999 3.020329 3.327035 16 17 18 19 16 O 0.000000 17 S 1.464685 0.000000 18 H 4.180519 3.565706 0.000000 19 H 2.561623 2.433356 4.360808 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 -3.007380 -0.921828 -0.141808 2 6 0 -1.734903 -1.485419 -0.047427 3 6 0 -0.606400 -0.666673 0.137742 4 6 0 -0.773643 0.729151 0.208305 5 6 0 -2.055294 1.287941 0.108418 6 6 0 -3.170548 0.465981 -0.058332 7 1 0 0.774030 -2.304356 -0.135105 8 1 0 -3.876821 -1.563288 -0.279630 9 1 0 -1.617153 -2.565594 -0.110153 10 6 0 0.732613 -1.286842 0.297191 11 6 0 0.433372 1.613545 0.344137 12 1 0 -2.181503 2.368981 0.158879 13 1 0 -4.164951 0.902851 -0.128561 14 1 0 0.862906 1.591928 1.364224 15 8 0 1.422615 1.201088 -0.606412 16 8 0 3.123376 -0.310714 0.597947 17 16 0 2.108469 -0.325523 -0.458010 18 1 0 0.238979 2.666702 0.057595 19 1 0 0.954190 -1.426984 1.379282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4226877 0.6879497 0.5668963 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 341.1024497151 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 -0.000212 -0.000304 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789253175495E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 -0.000119369 0.000073753 -0.000005250 2 6 0.000133312 0.000057897 -0.000103024 3 6 -0.000010009 -0.000217464 -0.000138949 4 6 -0.000066808 0.000282896 0.000055594 5 6 0.000226162 0.000057948 0.000000303 6 6 -0.000072040 -0.000101265 -0.000003680 7 1 0.000014759 -0.000066961 0.000083849 8 1 0.000005859 -0.000024213 -0.000005408 9 1 -0.000009286 -0.000022378 0.000008298 10 6 0.000027400 -0.000057640 0.000174886 11 6 -0.000178669 -0.000214219 -0.000111630 12 1 -0.000016884 -0.000012974 0.000038906 13 1 0.000008111 0.000022425 0.000001746 14 1 0.000012560 -0.000020382 0.000122043 15 8 0.000646991 -0.000614536 0.000347848 16 8 0.000478638 0.000309252 0.000360692 17 16 -0.001093303 0.000426257 -0.000771389 18 1 0.000008914 0.000067674 -0.000070067 19 1 0.000003661 0.000053930 0.000015232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093303 RMS 0.000257809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888047 RMS 0.000135050 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -2.41D-05 DEPred=-1.64D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 3.5480D+00 1.7272D-01 Trust test= 1.47D+00 RLast= 5.76D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00291 0.00493 0.01423 0.01551 0.01651 Eigenvalues --- 0.02027 0.02046 0.02093 0.02125 0.02133 Eigenvalues --- 0.02170 0.04140 0.05887 0.06580 0.06881 Eigenvalues --- 0.07126 0.10441 0.11324 0.11418 0.11888 Eigenvalues --- 0.12412 0.15946 0.16000 0.16000 0.16006 Eigenvalues --- 0.18305 0.20602 0.22000 0.22309 0.22881 Eigenvalues --- 0.23734 0.24626 0.29293 0.30791 0.31089 Eigenvalues --- 0.31628 0.31792 0.33370 0.34847 0.34867 Eigenvalues --- 0.34953 0.35038 0.36433 0.37843 0.40898 Eigenvalues --- 0.41859 0.44079 0.45182 0.45933 0.47061 Eigenvalues --- 0.56284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.53036693D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13603 -1.28095 0.14492 Iteration 1 RMS(Cart)= 0.01262400 RMS(Int)= 0.00010115 Iteration 2 RMS(Cart)= 0.00012078 RMS(Int)= 0.00002582 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63598 0.00011 0.00018 0.00076 0.00094 2.63692 R2 2.64535 -0.00001 -0.00081 0.00024 -0.00056 2.64479 R3 2.05832 0.00001 -0.00006 0.00016 0.00010 2.05842 R4 2.65784 -0.00005 -0.00114 0.00026 -0.00088 2.65696 R5 2.05675 0.00002 -0.00004 0.00015 0.00010 2.05685 R6 2.65993 0.00016 0.00101 0.00024 0.00124 2.66118 R7 2.80482 0.00004 -0.00111 -0.00006 -0.00119 2.80364 R8 2.64889 -0.00014 -0.00055 -0.00073 -0.00129 2.64760 R9 2.83930 -0.00016 0.00079 -0.00171 -0.00091 2.83840 R10 2.63697 0.00010 0.00040 0.00056 0.00097 2.63794 R11 2.05895 -0.00001 0.00005 -0.00006 -0.00001 2.05894 R12 2.05679 0.00000 -0.00012 0.00010 -0.00002 2.05676 R13 2.09063 0.00003 -0.00062 -0.00001 -0.00063 2.09000 R14 3.47804 0.00009 0.00226 0.00020 0.00243 3.48047 R15 2.10402 0.00001 -0.00031 -0.00020 -0.00052 2.10350 R16 2.09201 0.00012 0.00043 -0.00034 0.00008 2.09209 R17 2.70717 -0.00003 0.00172 -0.00035 0.00139 2.70856 R18 2.09499 0.00008 -0.00073 -0.00018 -0.00091 2.09408 R19 3.17506 -0.00089 -0.00569 -0.00143 -0.00712 3.16794 R20 2.76785 0.00061 0.00130 -0.00032 0.00097 2.76883 A1 2.09769 -0.00001 0.00029 -0.00013 0.00016 2.09786 A2 2.09299 -0.00002 -0.00082 0.00007 -0.00076 2.09224 A3 2.09250 0.00003 0.00054 0.00006 0.00059 2.09309 A4 2.10094 0.00000 0.00000 -0.00023 -0.00024 2.10070 A5 2.08953 -0.00001 -0.00037 0.00008 -0.00028 2.08926 A6 2.09269 0.00001 0.00037 0.00013 0.00051 2.09320 A7 2.08121 -0.00003 -0.00016 0.00003 -0.00012 2.08108 A8 2.08836 0.00012 0.00202 0.00123 0.00331 2.09167 A9 2.11315 -0.00009 -0.00182 -0.00126 -0.00315 2.11000 A10 2.09483 0.00004 0.00017 0.00031 0.00049 2.09532 A11 2.08608 -0.00002 -0.00197 -0.00041 -0.00244 2.08365 A12 2.10170 -0.00001 0.00173 0.00013 0.00191 2.10361 A13 2.09955 0.00000 -0.00030 -0.00008 -0.00039 2.09915 A14 2.09225 0.00002 0.00090 -0.00013 0.00078 2.09303 A15 2.09139 -0.00001 -0.00060 0.00022 -0.00038 2.09100 A16 2.09201 0.00000 0.00002 0.00008 0.00010 2.09212 A17 2.09506 0.00002 0.00064 0.00002 0.00066 2.09571 A18 2.09610 -0.00003 -0.00067 -0.00009 -0.00076 2.09534 A19 1.95637 0.00005 0.00154 0.00079 0.00236 1.95873 A20 1.99553 -0.00021 -0.00219 -0.00239 -0.00469 1.99084 A21 1.91403 0.00007 0.00295 0.00016 0.00314 1.91717 A22 1.86719 0.00005 0.00010 0.00085 0.00100 1.86818 A23 1.83025 -0.00004 -0.00017 -0.00007 -0.00026 1.82999 A24 1.89205 0.00009 -0.00224 0.00088 -0.00134 1.89071 A25 1.96439 0.00000 0.00003 -0.00004 -0.00001 1.96438 A26 1.90210 -0.00004 -0.00199 -0.00005 -0.00208 1.90003 A27 1.97680 0.00000 0.00188 -0.00031 0.00158 1.97838 A28 1.91544 0.00006 -0.00065 -0.00022 -0.00086 1.91458 A29 1.90154 0.00002 0.00075 0.00052 0.00126 1.90281 A30 1.79578 -0.00004 -0.00012 0.00010 0.00000 1.79578 A31 2.07702 0.00010 0.00233 0.00149 0.00376 2.08077 A32 1.77794 0.00016 -0.00100 0.00013 -0.00101 1.77693 A33 1.80025 0.00023 -0.00135 0.00079 -0.00054 1.79971 A34 1.91489 -0.00035 0.00253 -0.00161 0.00095 1.91584 D1 0.00463 -0.00001 0.00060 -0.00039 0.00021 0.00484 D2 3.13820 -0.00002 0.00121 -0.00191 -0.00070 3.13751 D3 -3.13565 0.00000 -0.00089 0.00196 0.00107 -3.13458 D4 -0.00208 -0.00001 -0.00028 0.00045 0.00016 -0.00192 D5 0.00949 0.00001 -0.00168 0.00143 -0.00026 0.00923 D6 -3.13761 0.00001 -0.00275 0.00223 -0.00052 -3.13813 D7 -3.13342 0.00000 -0.00020 -0.00093 -0.00112 -3.13454 D8 0.00268 0.00000 -0.00126 -0.00012 -0.00139 0.00129 D9 -0.01513 -0.00001 0.00123 -0.00109 0.00013 -0.01500 D10 3.09376 -0.00001 0.00251 -0.00096 0.00155 3.09531 D11 3.13450 0.00000 0.00063 0.00043 0.00105 3.13555 D12 -0.03980 0.00000 0.00190 0.00056 0.00247 -0.03733 D13 0.01164 0.00002 -0.00198 0.00155 -0.00042 0.01122 D14 -3.09398 0.00001 0.00012 0.00066 0.00079 -3.09318 D15 -3.09677 0.00002 -0.00335 0.00136 -0.00198 -3.09875 D16 0.08080 0.00001 -0.00125 0.00048 -0.00077 0.08003 D17 0.39607 -0.00005 -0.01133 -0.00813 -0.01944 0.37663 D18 2.52490 -0.00009 -0.01166 -0.00820 -0.01983 2.50507 D19 -1.62931 -0.00007 -0.01388 -0.00861 -0.02251 -1.65182 D20 -2.77884 -0.00005 -0.01000 -0.00797 -0.01794 -2.79678 D21 -0.65001 -0.00010 -0.01032 -0.00804 -0.01833 -0.66834 D22 1.47897 -0.00008 -0.01255 -0.00845 -0.02100 1.45796 D23 0.00234 -0.00001 0.00090 -0.00052 0.00038 0.00271 D24 -3.13682 -0.00003 0.00264 -0.00291 -0.00027 -3.13709 D25 3.10763 -0.00001 -0.00129 0.00036 -0.00094 3.10668 D26 -0.03153 -0.00002 0.00045 -0.00203 -0.00159 -0.03313 D27 -1.30865 -0.00001 0.00797 0.00288 0.01085 -1.29780 D28 0.82040 0.00004 0.00576 0.00255 0.00830 0.82870 D29 2.80782 -0.00003 0.00544 0.00247 0.00790 2.81572 D30 1.86906 -0.00001 0.01010 0.00199 0.01211 1.88117 D31 -2.28507 0.00003 0.00790 0.00166 0.00956 -2.27552 D32 -0.29765 -0.00004 0.00758 0.00157 0.00915 -0.28850 D33 -0.01296 0.00000 0.00094 -0.00097 -0.00003 -0.01299 D34 3.13414 0.00000 0.00200 -0.00178 0.00023 3.13437 D35 3.12621 0.00001 -0.00080 0.00141 0.00061 3.12682 D36 -0.00988 0.00001 0.00027 0.00061 0.00087 -0.00901 D37 0.33484 0.00018 0.01461 0.01151 0.02612 0.36096 D38 2.32052 -0.00007 0.01654 0.01009 0.02662 2.34713 D39 2.51178 0.00015 0.01517 0.01154 0.02671 2.53849 D40 -1.78573 -0.00010 0.01711 0.01011 0.02721 -1.75852 D41 -1.80612 0.00017 0.01397 0.01228 0.02627 -1.77985 D42 0.17955 -0.00008 0.01591 0.01086 0.02677 0.20632 D43 -1.12495 -0.00006 0.00015 0.00336 0.00354 -1.12142 D44 1.03346 -0.00005 -0.00154 0.00314 0.00160 1.03506 D45 3.05553 -0.00002 -0.00103 0.00369 0.00268 3.05821 D46 0.53152 -0.00009 -0.00967 -0.00970 -0.01939 0.51212 D47 -1.36733 -0.00030 -0.00858 -0.01009 -0.01866 -1.38599 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.070935 0.001800 NO RMS Displacement 0.012645 0.001200 NO Predicted change in Energy=-1.385890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003367 -1.105601 -0.180207 2 6 0 -1.692132 -1.579072 -0.120027 3 6 0 -0.621426 -0.685541 0.058948 4 6 0 -0.886112 0.694012 0.158438 5 6 0 -2.205068 1.161939 0.092555 6 6 0 -3.262680 0.265187 -0.068488 7 1 0 0.868297 -2.218060 -0.253807 8 1 0 -3.827451 -1.805518 -0.312512 9 1 0 -1.499950 -2.647115 -0.203974 10 6 0 0.762448 -1.206385 0.180364 11 6 0 0.259529 1.656874 0.286695 12 1 0 -2.407067 2.230105 0.165549 13 1 0 -4.286456 0.631992 -0.112466 14 1 0 0.717877 1.639600 1.294298 15 8 0 1.248430 1.334506 -0.699469 16 8 0 3.096654 -0.080146 0.396695 17 16 0 2.038064 -0.141831 -0.614440 18 1 0 -0.012959 2.700277 0.031680 19 1 0 1.027640 -1.327771 1.254603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395398 0.000000 3 C 2.430491 1.406002 0.000000 4 C 2.799295 2.427781 1.408233 0.000000 5 C 2.419384 2.796684 2.433564 1.401050 0.000000 6 C 1.399565 2.422926 2.810043 2.425585 1.395938 7 H 4.028991 2.642347 2.160025 3.424625 4.581477 8 H 1.089268 2.155903 3.416274 3.888563 3.406173 9 H 2.153391 1.088437 2.165342 3.416323 3.885102 10 C 3.784380 2.500818 1.483620 2.515897 3.797739 11 C 4.300669 3.800757 2.512938 1.502015 2.521287 12 H 3.406179 3.886196 3.420653 2.161698 1.089546 13 H 2.161050 3.408722 3.898425 3.411682 2.157558 14 H 4.853653 4.262430 2.953998 2.181077 3.196240 15 O 4.929658 4.179903 2.855196 2.387992 3.547355 16 O 6.212458 5.044428 3.782155 4.064297 5.453763 17 S 5.151061 4.027960 2.796777 3.137957 4.494867 18 H 4.844806 4.599507 3.440165 2.191704 2.678718 19 H 4.284513 3.057763 2.135759 2.991927 4.242571 6 7 8 9 10 6 C 0.000000 7 H 4.823466 0.000000 8 H 2.160170 4.714201 0.000000 9 H 3.406916 2.407315 2.477364 0.000000 10 C 4.292913 1.105981 4.655004 2.709587 0.000000 11 C 3.803802 3.959527 5.389863 4.675558 2.909035 12 H 2.155865 5.539859 4.304915 4.974604 4.674987 13 H 1.088392 5.891881 2.488405 4.304130 5.381154 14 H 4.426176 4.159422 5.925427 5.053662 3.056545 15 O 4.678856 3.600533 5.981142 4.863374 2.732473 16 O 6.385670 3.155852 7.170992 5.298953 2.600717 17 S 5.344306 2.410215 6.104366 4.354591 1.841788 18 H 4.062067 5.004813 5.913629 5.555292 3.985645 19 H 4.763919 1.758779 5.124061 3.202628 1.113127 11 12 13 14 15 11 C 0.000000 12 H 2.730202 0.000000 13 H 4.677146 2.482612 0.000000 14 H 1.107088 3.374618 5.295055 0.000000 15 O 1.433306 3.861737 5.610086 2.085587 0.000000 16 O 3.328455 5.973410 7.434830 3.069494 2.572693 17 S 2.685250 5.098397 6.391427 2.925691 1.676402 18 H 1.108139 2.443509 4.749880 1.803707 1.997751 19 H 3.230316 5.063766 5.826591 2.983759 3.309813 16 17 18 19 16 O 0.000000 17 S 1.465200 0.000000 18 H 4.187323 3.563950 0.000000 19 H 2.563863 2.433255 4.336306 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 -3.004732 -0.924337 -0.148534 2 6 0 -1.731992 -1.486832 -0.044298 3 6 0 -0.606084 -0.666757 0.147143 4 6 0 -0.775627 0.729625 0.214169 5 6 0 -2.056310 1.287015 0.104127 6 6 0 -3.169848 0.463175 -0.068979 7 1 0 0.779787 -2.305474 -0.097145 8 1 0 -3.872301 -1.567575 -0.290213 9 1 0 -1.613255 -2.567155 -0.103453 10 6 0 0.734192 -1.280334 0.315411 11 6 0 0.431181 1.612597 0.355673 12 1 0 -2.184547 2.367925 0.152067 13 1 0 -4.163847 0.899556 -0.147303 14 1 0 0.861172 1.583700 1.375436 15 8 0 1.419961 1.202204 -0.597351 16 8 0 3.135455 -0.315569 0.574056 17 16 0 2.101445 -0.323614 -0.464006 18 1 0 0.239330 2.667116 0.074329 19 1 0 0.962542 -1.398248 1.398463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257704 0.6881339 0.5671337 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 341.1324158184 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000306 -0.000330 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789458153232E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-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 0.000042831 -0.000020307 0.000055760 2 6 -0.000004071 0.000031403 -0.000039114 3 6 -0.000239602 -0.000027145 -0.000116131 4 6 -0.000016270 -0.000010899 0.000044416 5 6 -0.000162488 -0.000013332 0.000023815 6 6 0.000054049 0.000025322 -0.000017289 7 1 -0.000026266 -0.000118237 0.000055588 8 1 0.000001686 0.000029281 -0.000040657 9 1 0.000009689 0.000021086 -0.000020953 10 6 0.000433029 0.000019089 0.000076324 11 6 0.000189420 -0.000333390 -0.000081260 12 1 0.000008514 -0.000007878 0.000013346 13 1 -0.000010001 -0.000023669 0.000011626 14 1 -0.000015383 0.000081532 0.000091602 15 8 -0.000008156 0.000676659 0.000186244 16 8 0.000101872 0.000194328 0.000039954 17 16 -0.000175293 -0.000713898 -0.000284090 18 1 -0.000045161 0.000206595 -0.000082230 19 1 -0.000138399 -0.000016541 0.000083048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713898 RMS 0.000174673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454621 RMS 0.000085166 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -2.05D-05 DEPred=-1.39D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 3.5480D+00 2.7065D-01 Trust test= 1.48D+00 RLast= 9.02D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00470 0.01415 0.01551 0.01632 Eigenvalues --- 0.02031 0.02046 0.02088 0.02130 0.02132 Eigenvalues --- 0.02176 0.04097 0.05655 0.06212 0.06633 Eigenvalues --- 0.07153 0.10759 0.11104 0.11406 0.11759 Eigenvalues --- 0.12206 0.15999 0.16000 0.16004 0.16042 Eigenvalues --- 0.18255 0.21140 0.22000 0.22179 0.22773 Eigenvalues --- 0.23684 0.24661 0.29129 0.30745 0.30973 Eigenvalues --- 0.31583 0.32089 0.32968 0.34849 0.34867 Eigenvalues --- 0.34957 0.35037 0.37875 0.39224 0.41018 Eigenvalues --- 0.42645 0.44680 0.45945 0.47006 0.48859 Eigenvalues --- 0.56168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.00557661D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57615 -0.62600 -0.09201 0.14187 Iteration 1 RMS(Cart)= 0.00923447 RMS(Int)= 0.00005837 Iteration 2 RMS(Cart)= 0.00006886 RMS(Int)= 0.00001841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63692 -0.00005 0.00026 -0.00001 0.00025 2.63717 R2 2.64479 -0.00002 -0.00009 -0.00028 -0.00037 2.64443 R3 2.05842 -0.00002 0.00001 -0.00004 -0.00003 2.05839 R4 2.65696 -0.00006 -0.00036 -0.00037 -0.00073 2.65622 R5 2.05685 -0.00002 0.00005 -0.00009 -0.00004 2.05681 R6 2.66118 0.00010 0.00041 0.00021 0.00061 2.66179 R7 2.80364 0.00023 -0.00020 0.00004 -0.00018 2.80346 R8 2.64760 0.00010 -0.00045 0.00021 -0.00025 2.64736 R9 2.83840 0.00016 -0.00020 0.00053 0.00034 2.83874 R10 2.63794 -0.00005 0.00028 0.00005 0.00033 2.63827 R11 2.05894 -0.00001 -0.00003 0.00001 -0.00002 2.05892 R12 2.05676 0.00000 -0.00003 0.00002 -0.00001 2.05675 R13 2.09000 0.00008 -0.00002 -0.00010 -0.00013 2.08987 R14 3.48047 -0.00001 0.00046 -0.00015 0.00029 3.48077 R15 2.10350 0.00005 -0.00006 -0.00019 -0.00024 2.10326 R16 2.09209 0.00008 0.00042 -0.00022 0.00020 2.09230 R17 2.70856 -0.00007 0.00053 -0.00026 0.00029 2.70884 R18 2.09408 0.00022 0.00029 0.00000 0.00029 2.09437 R19 3.16794 0.00045 -0.00256 0.00071 -0.00185 3.16609 R20 2.76883 0.00011 0.00123 -0.00067 0.00056 2.76939 A1 2.09786 0.00002 0.00009 0.00008 0.00017 2.09803 A2 2.09224 0.00001 -0.00029 0.00005 -0.00024 2.09200 A3 2.09309 -0.00003 0.00020 -0.00013 0.00007 2.09316 A4 2.10070 0.00001 -0.00022 -0.00003 -0.00026 2.10044 A5 2.08926 0.00001 -0.00002 0.00006 0.00005 2.08930 A6 2.09320 -0.00002 0.00023 -0.00002 0.00021 2.09341 A7 2.08108 0.00001 0.00007 0.00016 0.00025 2.08134 A8 2.09167 -0.00003 0.00152 0.00055 0.00211 2.09378 A9 2.11000 0.00002 -0.00160 -0.00071 -0.00236 2.10764 A10 2.09532 -0.00005 0.00019 -0.00022 -0.00003 2.09529 A11 2.08365 0.00003 -0.00106 -0.00026 -0.00135 2.08230 A12 2.10361 0.00003 0.00085 0.00046 0.00134 2.10495 A13 2.09915 -0.00001 -0.00026 -0.00003 -0.00029 2.09886 A14 2.09303 0.00000 0.00033 0.00006 0.00040 2.09342 A15 2.09100 0.00001 -0.00007 -0.00004 -0.00010 2.09090 A16 2.09212 0.00002 0.00011 0.00004 0.00015 2.09227 A17 2.09571 -0.00003 0.00018 -0.00012 0.00006 2.09577 A18 2.09534 0.00002 -0.00030 0.00008 -0.00022 2.09512 A19 1.95873 0.00001 0.00082 0.00053 0.00138 1.96011 A20 1.99084 -0.00012 -0.00255 -0.00148 -0.00411 1.98673 A21 1.91717 -0.00009 0.00074 -0.00001 0.00075 1.91792 A22 1.86818 0.00005 0.00060 0.00067 0.00131 1.86949 A23 1.82999 -0.00003 0.00005 -0.00032 -0.00027 1.82972 A24 1.89071 0.00019 0.00052 0.00072 0.00126 1.89197 A25 1.96438 0.00000 -0.00033 0.00069 0.00037 1.96474 A26 1.90003 -0.00003 -0.00059 0.00034 -0.00027 1.89975 A27 1.97838 0.00002 0.00053 -0.00006 0.00048 1.97887 A28 1.91458 0.00009 0.00046 -0.00052 -0.00005 1.91453 A29 1.90281 -0.00003 0.00039 -0.00018 0.00021 1.90301 A30 1.79578 -0.00006 -0.00047 -0.00039 -0.00085 1.79493 A31 2.08077 -0.00008 0.00110 0.00109 0.00214 2.08291 A32 1.77693 0.00009 0.00000 0.00021 0.00010 1.77703 A33 1.79971 0.00014 0.00095 -0.00009 0.00086 1.80057 A34 1.91584 -0.00023 -0.00266 0.00038 -0.00226 1.91358 D1 0.00484 -0.00001 -0.00016 -0.00021 -0.00037 0.00448 D2 3.13751 0.00000 -0.00059 0.00065 0.00006 3.13757 D3 -3.13458 -0.00002 -0.00001 -0.00098 -0.00099 -3.13557 D4 -0.00192 -0.00001 -0.00044 -0.00012 -0.00056 -0.00247 D5 0.00923 0.00001 0.00034 0.00011 0.00045 0.00968 D6 -3.13813 0.00001 0.00012 -0.00003 0.00009 -3.13804 D7 -3.13454 0.00002 0.00019 0.00088 0.00107 -3.13346 D8 0.00129 0.00002 -0.00003 0.00074 0.00071 0.00200 D9 -0.01500 -0.00001 -0.00044 -0.00015 -0.00059 -0.01559 D10 3.09531 -0.00004 -0.00053 0.00001 -0.00052 3.09479 D11 3.13555 -0.00002 0.00000 -0.00101 -0.00102 3.13453 D12 -0.03733 -0.00004 -0.00010 -0.00085 -0.00095 -0.03828 D13 0.01122 0.00003 0.00085 0.00061 0.00147 0.01268 D14 -3.09318 0.00003 0.00121 0.00117 0.00239 -3.09079 D15 -3.09875 0.00006 0.00090 0.00042 0.00132 -3.09744 D16 0.08003 0.00006 0.00125 0.00099 0.00224 0.08227 D17 0.37663 -0.00006 -0.00914 -0.00628 -0.01540 0.36123 D18 2.50507 -0.00007 -0.00963 -0.00609 -0.01570 2.48937 D19 -1.65182 0.00003 -0.01018 -0.00620 -0.01638 -1.66820 D20 -2.79678 -0.00009 -0.00920 -0.00610 -0.01528 -2.81206 D21 -0.66834 -0.00010 -0.00970 -0.00591 -0.01558 -0.68392 D22 1.45796 0.00000 -0.01025 -0.00602 -0.01626 1.44170 D23 0.00271 -0.00003 -0.00068 -0.00072 -0.00140 0.00132 D24 -3.13709 -0.00002 -0.00098 0.00023 -0.00074 -3.13784 D25 3.10668 -0.00003 -0.00108 -0.00130 -0.00239 3.10429 D26 -0.03313 -0.00001 -0.00138 -0.00036 -0.00174 -0.03486 D27 -1.29780 -0.00003 0.00314 0.00070 0.00383 -1.29397 D28 0.82870 0.00007 0.00309 0.00073 0.00381 0.83252 D29 2.81572 -0.00001 0.00244 0.00043 0.00287 2.81859 D30 1.88117 -0.00003 0.00350 0.00128 0.00479 1.88596 D31 -2.27552 0.00007 0.00346 0.00131 0.00477 -2.27074 D32 -0.28850 -0.00001 0.00281 0.00102 0.00383 -0.28467 D33 -0.01299 0.00001 0.00008 0.00035 0.00044 -0.01256 D34 3.13437 0.00001 0.00030 0.00049 0.00079 3.13516 D35 3.12682 -0.00001 0.00038 -0.00059 -0.00022 3.12660 D36 -0.00901 0.00000 0.00060 -0.00045 0.00014 -0.00887 D37 0.36096 0.00010 0.01253 0.00848 0.02101 0.38197 D38 2.34713 -0.00007 0.00997 0.00893 0.01889 2.36602 D39 2.53849 0.00008 0.01230 0.00867 0.02098 2.55947 D40 -1.75852 -0.00010 0.00975 0.00912 0.01886 -1.73967 D41 -1.77985 0.00015 0.01291 0.00897 0.02190 -1.75795 D42 0.20632 -0.00002 0.01035 0.00942 0.01978 0.22610 D43 -1.12142 0.00003 0.00209 0.00391 0.00601 -1.11540 D44 1.03506 0.00008 0.00161 0.00465 0.00625 1.04131 D45 3.05821 0.00006 0.00201 0.00402 0.00603 3.06424 D46 0.51212 -0.00007 -0.00926 -0.00771 -0.01698 0.49514 D47 -1.38599 -0.00019 -0.00938 -0.00783 -0.01721 -1.40321 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.053104 0.001800 NO RMS Displacement 0.009247 0.001200 NO Predicted change in Energy=-5.929542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003301 -1.105479 -0.185274 2 6 0 -1.692184 -1.579224 -0.121679 3 6 0 -0.622484 -0.686043 0.061943 4 6 0 -0.887344 0.693769 0.161962 5 6 0 -2.206019 1.161758 0.093702 6 6 0 -3.263056 0.264893 -0.071925 7 1 0 0.869467 -2.221244 -0.232275 8 1 0 -3.826782 -1.805209 -0.322136 9 1 0 -1.499768 -2.647092 -0.207011 10 6 0 0.761987 -1.203941 0.187947 11 6 0 0.259589 1.655123 0.292082 12 1 0 -2.408604 2.229727 0.167748 13 1 0 -4.286691 0.631751 -0.118498 14 1 0 0.719628 1.634063 1.298960 15 8 0 1.246685 1.334942 -0.696821 16 8 0 3.104492 -0.085869 0.368594 17 16 0 2.029883 -0.144466 -0.626123 18 1 0 -0.011485 2.699846 0.040312 19 1 0 1.030258 -1.309850 1.262926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395532 0.000000 3 C 2.430090 1.405613 0.000000 4 C 2.799133 2.427904 1.408558 0.000000 5 C 2.419474 2.797034 2.433713 1.400920 0.000000 6 C 1.399372 2.422991 2.809773 2.425417 1.396111 7 H 4.030567 2.643194 2.160861 3.426237 4.583620 8 H 1.089254 2.155868 3.415784 3.888386 3.406273 9 H 2.153522 1.088415 2.165105 3.416513 3.885429 10 C 3.785021 2.501931 1.483527 2.514412 3.796639 11 C 4.300610 3.800212 2.512384 1.502194 2.522298 12 H 3.406155 3.886533 3.420985 2.161813 1.089532 13 H 2.160906 3.408796 3.898148 3.411461 2.157576 14 H 4.854714 4.261486 2.952011 2.181576 3.199238 15 O 4.927445 4.178528 2.855502 2.388031 3.546277 16 O 6.217034 5.047630 3.787425 4.072503 5.462020 17 S 5.143038 4.020792 2.793168 3.135909 4.490794 18 H 4.845859 4.600155 3.440644 2.192321 2.680400 19 H 4.290531 3.066168 2.136130 2.983925 4.236676 6 7 8 9 10 6 C 0.000000 7 H 4.825384 0.000000 8 H 2.160027 4.715497 0.000000 9 H 3.406918 2.407334 2.477300 0.000000 10 C 4.292549 1.105913 4.656019 2.711866 0.000000 11 C 3.804506 3.958928 5.389767 4.674771 2.904736 12 H 2.155946 5.542283 4.304872 4.974917 4.673663 13 H 1.088385 5.893936 2.488324 4.304136 5.380782 14 H 4.428964 4.150967 5.926752 5.051927 3.048017 15 O 4.676886 3.606182 5.978379 4.862048 2.731972 16 O 6.392398 3.149000 7.174664 5.300037 2.601931 17 S 5.337594 2.411366 6.095162 4.347094 1.841944 18 H 4.063780 5.006745 5.914675 5.555709 3.982412 19 H 4.763842 1.758442 5.133094 3.217137 1.112999 11 12 13 14 15 11 C 0.000000 12 H 2.732195 0.000000 13 H 4.678090 2.482473 0.000000 14 H 1.107196 3.379392 5.298778 0.000000 15 O 1.433458 3.861251 5.607779 2.085762 0.000000 16 O 3.336222 5.983022 7.441896 3.084043 2.570069 17 S 2.686179 5.095801 6.384301 2.930167 1.675424 18 H 1.108294 2.446106 4.751802 1.804055 1.997328 19 H 3.213647 5.055076 5.826499 2.960475 3.298844 16 17 18 19 16 O 0.000000 17 S 1.465497 0.000000 18 H 4.192527 3.563906 0.000000 19 H 2.569124 2.434312 4.319453 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 -3.002357 -0.926258 -0.153960 2 6 0 -1.729578 -1.487659 -0.042723 3 6 0 -0.605876 -0.666423 0.153778 4 6 0 -0.776881 0.730235 0.218105 5 6 0 -2.057467 1.286312 0.102102 6 6 0 -3.169294 0.460930 -0.075973 7 1 0 0.783345 -2.306898 -0.065829 8 1 0 -3.868377 -1.570471 -0.300494 9 1 0 -1.609546 -2.567876 -0.100791 10 6 0 0.735260 -1.275527 0.330411 11 6 0 0.430051 1.612957 0.362000 12 1 0 -2.187323 2.367079 0.148593 13 1 0 -4.163290 0.896299 -0.159683 14 1 0 0.859567 1.582625 1.382039 15 8 0 1.419413 1.203663 -0.591122 16 8 0 3.143914 -0.317728 0.556363 17 16 0 2.095676 -0.324243 -0.467764 18 1 0 0.239269 2.668021 0.081362 19 1 0 0.965773 -1.375764 1.414654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4267428 0.6883411 0.5673030 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 341.1369565038 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000201 -0.000210 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789564016713E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.000036522 -0.000096433 0.000003976 2 6 -0.000046296 -0.000058850 -0.000055594 3 6 -0.000151891 0.000144027 -0.000020809 4 6 0.000041252 0.000023789 0.000058218 5 6 -0.000086588 -0.000031151 -0.000032194 6 6 0.000063474 0.000119237 0.000004900 7 1 -0.000022282 -0.000077451 0.000053758 8 1 -0.000018364 0.000017451 -0.000013241 9 1 0.000010226 0.000003640 -0.000003195 10 6 0.000358482 0.000058673 0.000001597 11 6 0.000158696 -0.000309613 -0.000075693 12 1 0.000031657 -0.000007729 0.000016787 13 1 -0.000024148 -0.000021189 0.000024874 14 1 -0.000054440 0.000062304 -0.000004711 15 8 -0.000412829 0.001046410 0.000080211 16 8 -0.000120011 0.000010168 -0.000144308 17 16 0.000425600 -0.000977047 0.000063317 18 1 -0.000080674 0.000124658 -0.000023771 19 1 -0.000108385 -0.000030894 0.000065877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046410 RMS 0.000224098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977314 RMS 0.000109570 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -1.06D-05 DEPred=-5.93D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 3.5480D+00 2.0867D-01 Trust test= 1.79D+00 RLast= 6.96D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00458 0.01337 0.01560 0.01612 Eigenvalues --- 0.02026 0.02037 0.02094 0.02126 0.02133 Eigenvalues --- 0.02186 0.04020 0.05272 0.06084 0.06621 Eigenvalues --- 0.07167 0.10101 0.11127 0.11407 0.11692 Eigenvalues --- 0.11920 0.15999 0.16000 0.16001 0.16064 Eigenvalues --- 0.18230 0.21055 0.22001 0.22315 0.22758 Eigenvalues --- 0.23676 0.24662 0.28884 0.30868 0.31052 Eigenvalues --- 0.31552 0.31964 0.32942 0.34850 0.34868 Eigenvalues --- 0.34957 0.35037 0.37900 0.40429 0.42217 Eigenvalues --- 0.42885 0.44810 0.45951 0.47041 0.52932 Eigenvalues --- 0.64168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.10947361D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.42599 -1.65784 -0.38046 0.79751 -0.18522 Iteration 1 RMS(Cart)= 0.00995705 RMS(Int)= 0.00006430 Iteration 2 RMS(Cart)= 0.00008095 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63717 -0.00002 0.00024 -0.00007 0.00017 2.63735 R2 2.64443 0.00007 -0.00009 0.00015 0.00006 2.64449 R3 2.05839 0.00000 0.00001 0.00001 0.00001 2.05841 R4 2.65622 0.00006 -0.00030 -0.00010 -0.00041 2.65581 R5 2.05681 0.00000 -0.00005 0.00001 -0.00004 2.05677 R6 2.66179 0.00002 0.00023 -0.00007 0.00016 2.66195 R7 2.80346 0.00020 0.00031 -0.00001 0.00030 2.80376 R8 2.64736 0.00001 0.00006 -0.00040 -0.00034 2.64702 R9 2.83874 -0.00002 0.00001 -0.00009 -0.00007 2.83866 R10 2.63827 -0.00005 0.00022 -0.00011 0.00010 2.63837 R11 2.05892 -0.00001 -0.00004 -0.00002 -0.00007 2.05885 R12 2.05675 0.00001 0.00007 0.00000 0.00006 2.05681 R13 2.08987 0.00005 0.00007 -0.00013 -0.00006 2.08982 R14 3.48077 -0.00005 -0.00075 0.00013 -0.00062 3.48015 R15 2.10326 0.00004 -0.00022 0.00011 -0.00011 2.10315 R16 2.09230 -0.00003 -0.00024 0.00008 -0.00016 2.09213 R17 2.70884 -0.00010 -0.00070 0.00034 -0.00036 2.70848 R18 2.09437 0.00014 0.00046 0.00016 0.00062 2.09499 R19 3.16609 0.00098 0.00115 0.00155 0.00270 3.16879 R20 2.76939 -0.00019 -0.00065 0.00030 -0.00036 2.76903 A1 2.09803 -0.00001 0.00004 0.00003 0.00007 2.09809 A2 2.09200 0.00003 0.00020 -0.00015 0.00006 2.09206 A3 2.09316 -0.00002 -0.00024 0.00012 -0.00012 2.09303 A4 2.10044 -0.00001 -0.00026 -0.00028 -0.00054 2.09991 A5 2.08930 0.00002 0.00024 0.00003 0.00027 2.08957 A6 2.09341 0.00000 0.00002 0.00024 0.00026 2.09367 A7 2.08134 0.00001 0.00038 0.00019 0.00057 2.08190 A8 2.09378 -0.00008 0.00137 0.00068 0.00205 2.09584 A9 2.10764 0.00007 -0.00175 -0.00087 -0.00263 2.10501 A10 2.09529 -0.00002 -0.00019 0.00010 -0.00008 2.09521 A11 2.08230 0.00006 -0.00048 -0.00084 -0.00132 2.08098 A12 2.10495 -0.00004 0.00066 0.00071 0.00138 2.10633 A13 2.09886 0.00002 -0.00014 -0.00016 -0.00030 2.09856 A14 2.09342 -0.00004 -0.00004 0.00008 0.00003 2.09346 A15 2.09090 0.00002 0.00018 0.00008 0.00026 2.09116 A16 2.09227 0.00002 0.00014 0.00011 0.00025 2.09252 A17 2.09577 -0.00003 -0.00029 0.00008 -0.00021 2.09556 A18 2.09512 0.00002 0.00015 -0.00019 -0.00004 2.09509 A19 1.96011 -0.00001 0.00093 0.00038 0.00132 1.96143 A20 1.98673 -0.00002 -0.00364 -0.00074 -0.00439 1.98234 A21 1.91792 -0.00009 -0.00057 0.00049 -0.00007 1.91785 A22 1.86949 0.00002 0.00156 0.00023 0.00179 1.87128 A23 1.82972 -0.00002 -0.00037 -0.00033 -0.00070 1.82902 A24 1.89197 0.00013 0.00245 -0.00002 0.00243 1.89440 A25 1.96474 -0.00002 0.00074 -0.00024 0.00049 1.96523 A26 1.89975 0.00001 0.00080 -0.00077 0.00003 1.89979 A27 1.97887 -0.00003 -0.00047 -0.00008 -0.00055 1.97831 A28 1.91453 0.00007 -0.00020 0.00095 0.00075 1.91527 A29 1.90301 -0.00001 -0.00018 -0.00015 -0.00033 1.90268 A30 1.79493 -0.00001 -0.00081 0.00039 -0.00042 1.79451 A31 2.08291 -0.00010 0.00162 -0.00070 0.00089 2.08380 A32 1.77703 -0.00005 0.00052 -0.00081 -0.00030 1.77672 A33 1.80057 0.00002 0.00121 -0.00033 0.00089 1.80146 A34 1.91358 -0.00002 -0.00257 0.00059 -0.00197 1.91161 D1 0.00448 0.00000 -0.00071 0.00057 -0.00015 0.00433 D2 3.13757 -0.00002 -0.00031 -0.00030 -0.00061 3.13696 D3 -3.13557 0.00000 -0.00070 0.00043 -0.00027 -3.13583 D4 -0.00247 -0.00001 -0.00029 -0.00044 -0.00073 -0.00320 D5 0.00968 0.00002 0.00131 -0.00011 0.00121 0.01089 D6 -3.13804 0.00002 0.00152 -0.00020 0.00132 -3.13672 D7 -3.13346 0.00001 0.00130 0.00003 0.00133 -3.13214 D8 0.00200 0.00001 0.00150 -0.00006 0.00144 0.00344 D9 -0.01559 -0.00002 -0.00120 -0.00034 -0.00154 -0.01713 D10 3.09479 -0.00004 -0.00150 -0.00046 -0.00196 3.09283 D11 3.13453 0.00000 -0.00161 0.00054 -0.00108 3.13345 D12 -0.03828 -0.00003 -0.00191 0.00042 -0.00150 -0.03978 D13 0.01268 0.00003 0.00253 -0.00035 0.00218 0.01486 D14 -3.09079 0.00002 0.00262 0.00026 0.00287 -3.08792 D15 -3.09744 0.00005 0.00277 -0.00026 0.00251 -3.09492 D16 0.08227 0.00004 0.00286 0.00035 0.00321 0.08548 D17 0.36123 -0.00005 -0.01247 -0.00481 -0.01729 0.34394 D18 2.48937 -0.00005 -0.01243 -0.00477 -0.01721 2.47216 D19 -1.66820 0.00004 -0.01223 -0.00495 -0.01718 -1.68538 D20 -2.81206 -0.00007 -0.01274 -0.00491 -0.01766 -2.82971 D21 -0.68392 -0.00007 -0.01270 -0.00487 -0.01758 -0.70150 D22 1.44170 0.00002 -0.01249 -0.00505 -0.01755 1.42416 D23 0.00132 -0.00001 -0.00195 0.00081 -0.00113 0.00018 D24 -3.13784 -0.00002 -0.00191 0.00034 -0.00157 -3.13941 D25 3.10429 0.00000 -0.00207 0.00016 -0.00190 3.10239 D26 -0.03486 -0.00001 -0.00203 -0.00031 -0.00234 -0.03721 D27 -1.29397 -0.00002 0.00065 0.00266 0.00331 -1.29066 D28 0.83252 0.00006 0.00145 0.00317 0.00461 0.83712 D29 2.81859 0.00004 0.00068 0.00312 0.00380 2.82239 D30 1.88596 -0.00003 0.00077 0.00328 0.00404 1.89000 D31 -2.27074 0.00006 0.00156 0.00379 0.00534 -2.26540 D32 -0.28467 0.00003 0.00079 0.00375 0.00453 -0.28014 D33 -0.01256 -0.00001 0.00002 -0.00058 -0.00056 -0.01312 D34 3.13516 -0.00001 -0.00018 -0.00049 -0.00068 3.13449 D35 3.12660 0.00000 -0.00002 -0.00011 -0.00012 3.12648 D36 -0.00887 -0.00001 -0.00022 -0.00002 -0.00024 -0.00910 D37 0.38197 0.00002 0.01739 0.00524 0.02263 0.40460 D38 2.36602 -0.00001 0.01520 0.00549 0.02069 2.38671 D39 2.55947 0.00001 0.01729 0.00540 0.02268 2.58215 D40 -1.73967 -0.00002 0.01510 0.00565 0.02074 -1.71892 D41 -1.75795 0.00006 0.01877 0.00513 0.02391 -1.73405 D42 0.22610 0.00003 0.01658 0.00537 0.02196 0.24806 D43 -1.11540 0.00005 0.00763 -0.00149 0.00614 -1.10926 D44 1.04131 0.00008 0.00893 -0.00167 0.00726 1.04857 D45 3.06424 0.00009 0.00823 -0.00124 0.00699 3.07123 D46 0.49514 -0.00005 -0.01559 -0.00254 -0.01813 0.47701 D47 -1.40321 -0.00005 -0.01631 -0.00201 -0.01832 -1.42152 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.056378 0.001800 NO RMS Displacement 0.009972 0.001200 NO Predicted change in Energy=-3.140455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002918 -1.105450 -0.191137 2 6 0 -1.691921 -1.579399 -0.124638 3 6 0 -0.623433 -0.686242 0.064423 4 6 0 -0.888376 0.693594 0.165096 5 6 0 -2.206743 1.161594 0.094676 6 6 0 -3.263123 0.264647 -0.075116 7 1 0 0.870868 -2.224680 -0.207818 8 1 0 -3.826002 -1.804768 -0.332475 9 1 0 -1.499004 -2.647032 -0.211487 10 6 0 0.761785 -1.201103 0.196372 11 6 0 0.259680 1.653268 0.297263 12 1 0 -2.409617 2.229334 0.170687 13 1 0 -4.286841 0.631233 -0.122767 14 1 0 0.720994 1.628784 1.303384 15 8 0 1.244582 1.336469 -0.694635 16 8 0 3.112428 -0.093496 0.338760 17 16 0 2.021592 -0.148418 -0.638066 18 1 0 -0.011301 2.699318 0.049487 19 1 0 1.031623 -1.290201 1.272423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395623 0.000000 3 C 2.429608 1.405396 0.000000 4 C 2.799062 2.428194 1.408644 0.000000 5 C 2.419725 2.797531 2.433574 1.400740 0.000000 6 C 1.399404 2.423145 2.809203 2.425102 1.396166 7 H 4.032267 2.644087 2.161907 3.427875 4.585852 8 H 1.089261 2.155990 3.415418 3.888321 3.406429 9 H 2.153752 1.088393 2.165051 3.416791 3.885905 10 C 3.785802 2.503363 1.483685 2.512745 3.795370 11 C 4.300418 3.799589 2.511455 1.502156 2.523098 12 H 3.406421 3.886997 3.420867 2.161644 1.089497 13 H 2.160834 3.408887 3.897607 3.411205 2.157631 14 H 4.855630 4.260732 2.949890 2.181823 3.201700 15 O 4.925214 4.177347 2.856048 2.387873 3.544748 16 O 6.221117 5.050189 3.792528 4.081189 5.470686 17 S 5.134331 4.012666 2.789068 3.134002 4.486853 18 H 4.846022 4.600241 3.440487 2.192158 2.680784 19 H 4.295772 3.074590 2.136174 2.974560 4.229113 6 7 8 9 10 6 C 0.000000 7 H 4.827446 0.000000 8 H 2.159988 4.717251 0.000000 9 H 3.407138 2.407216 2.477694 0.000000 10 C 4.292087 1.105883 4.657454 2.714448 0.000000 11 C 3.804874 3.958173 5.389562 4.673796 2.899952 12 H 2.156127 5.544645 4.305031 4.975361 4.671868 13 H 1.088419 5.896223 2.488062 4.304292 5.380328 14 H 4.431062 4.141905 5.927941 5.050329 3.038980 15 O 4.674613 3.613646 5.975731 4.860965 2.732446 16 O 6.399000 3.140905 7.177801 5.299870 2.602420 17 S 5.330641 2.412496 6.085329 4.338160 1.841614 18 H 4.064172 5.009010 5.914781 5.555612 3.979010 19 H 4.762169 1.757898 5.141692 3.232190 1.112941 11 12 13 14 15 11 C 0.000000 12 H 2.733682 0.000000 13 H 4.678871 2.482743 0.000000 14 H 1.107109 3.382955 5.301644 0.000000 15 O 1.433267 3.859943 5.605447 2.086066 0.000000 16 O 3.345307 5.993060 7.448988 3.100920 2.569349 17 S 2.687982 5.093466 6.377281 2.935853 1.676853 18 H 1.108623 2.446936 4.752567 1.804039 1.997077 19 H 3.195440 5.044113 5.824477 2.935630 3.288474 16 17 18 19 16 O 0.000000 17 S 1.465309 0.000000 18 H 4.200140 3.565808 0.000000 19 H 2.575574 2.435913 4.301107 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999376 -0.929043 -0.159908 2 6 0 -1.726393 -1.488845 -0.042018 3 6 0 -0.605402 -0.665686 0.160283 4 6 0 -0.778247 0.730957 0.221837 5 6 0 -2.058870 1.285229 0.099932 6 6 0 -3.168616 0.457940 -0.082652 7 1 0 0.787617 -2.307882 -0.030854 8 1 0 -3.863805 -1.574306 -0.311196 9 1 0 -1.604438 -2.568884 -0.098970 10 6 0 0.736863 -1.269721 0.346800 11 6 0 0.428323 1.613691 0.368281 12 1 0 -2.190427 2.365784 0.145740 13 1 0 -4.163017 0.891680 -0.170358 14 1 0 0.856919 1.582588 1.388589 15 8 0 1.418170 1.206891 -0.585119 16 8 0 3.152490 -0.320555 0.537644 17 16 0 2.089825 -0.325345 -0.471241 18 1 0 0.236943 2.669326 0.088902 19 1 0 0.968029 -1.350610 1.432460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4266234 0.6886307 0.5674926 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 341.1344805597 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000305 -0.000198 -0.000301 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789651001576E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.000028784 -0.000044595 -0.000020064 2 6 -0.000052014 -0.000053820 -0.000000772 3 6 0.000005763 0.000034443 0.000035974 4 6 0.000040221 -0.000046495 0.000068006 5 6 -0.000100306 -0.000005849 -0.000008034 6 6 0.000021784 0.000057227 -0.000000194 7 1 -0.000008163 -0.000014029 0.000028267 8 1 -0.000009862 0.000011420 0.000004990 9 1 0.000008264 0.000005152 -0.000005950 10 6 0.000013539 0.000054790 -0.000046172 11 6 0.000100671 -0.000063062 -0.000122869 12 1 0.000012396 0.000007656 -0.000010962 13 1 -0.000010704 -0.000013649 0.000005774 14 1 -0.000018994 0.000010460 -0.000038732 15 8 -0.000352590 0.000713988 0.000059844 16 8 -0.000072682 -0.000069156 -0.000107264 17 16 0.000437437 -0.000599652 0.000131762 18 1 -0.000030196 0.000031649 0.000017600 19 1 -0.000013348 -0.000016477 0.000008798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713988 RMS 0.000151168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722177 RMS 0.000078395 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -8.70D-06 DEPred=-3.14D-06 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 3.5480D+00 2.2840D-01 Trust test= 2.77D+00 RLast= 7.61D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00457 0.01338 0.01563 0.01614 Eigenvalues --- 0.02019 0.02039 0.02097 0.02120 0.02134 Eigenvalues --- 0.02191 0.04032 0.05373 0.06124 0.06617 Eigenvalues --- 0.07106 0.09533 0.11184 0.11411 0.11551 Eigenvalues --- 0.11899 0.15994 0.16000 0.16000 0.16023 Eigenvalues --- 0.18205 0.20700 0.22000 0.22434 0.22846 Eigenvalues --- 0.23703 0.24633 0.28668 0.30873 0.31048 Eigenvalues --- 0.31488 0.32066 0.32982 0.34852 0.34868 Eigenvalues --- 0.34959 0.35038 0.37757 0.40309 0.42339 Eigenvalues --- 0.42744 0.44672 0.45192 0.46065 0.47445 Eigenvalues --- 0.58733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.07870830D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70750 -0.83665 -0.19266 0.57378 -0.25197 Iteration 1 RMS(Cart)= 0.00440591 RMS(Int)= 0.00001465 Iteration 2 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63735 -0.00001 -0.00011 0.00011 -0.00001 2.63734 R2 2.64449 0.00003 0.00005 0.00011 0.00015 2.64464 R3 2.05841 0.00000 -0.00002 0.00002 0.00000 2.05841 R4 2.65581 0.00006 -0.00019 0.00024 0.00005 2.65587 R5 2.05677 0.00000 -0.00006 0.00004 -0.00002 2.05674 R6 2.66195 0.00002 -0.00008 0.00004 -0.00004 2.66191 R7 2.80376 0.00003 0.00027 -0.00032 -0.00005 2.80371 R8 2.64702 0.00007 0.00003 0.00016 0.00018 2.64720 R9 2.83866 0.00005 0.00030 -0.00006 0.00023 2.83890 R10 2.63837 -0.00002 -0.00013 0.00010 -0.00003 2.63834 R11 2.05885 0.00000 -0.00002 0.00003 0.00001 2.05886 R12 2.05681 0.00001 0.00003 0.00001 0.00004 2.05686 R13 2.08982 0.00000 -0.00003 -0.00001 -0.00003 2.08978 R14 3.48015 0.00001 -0.00058 0.00026 -0.00032 3.47983 R15 2.10315 0.00001 0.00000 -0.00003 -0.00003 2.10313 R16 2.09213 -0.00004 -0.00016 -0.00005 -0.00021 2.09192 R17 2.70848 -0.00009 -0.00032 -0.00032 -0.00064 2.70784 R18 2.09499 0.00003 0.00036 -0.00003 0.00033 2.09532 R19 3.16879 0.00072 0.00290 0.00020 0.00310 3.17189 R20 2.76903 -0.00013 -0.00051 -0.00006 -0.00056 2.76847 A1 2.09809 0.00001 0.00004 -0.00002 0.00002 2.09811 A2 2.09206 0.00001 0.00011 0.00004 0.00015 2.09221 A3 2.09303 -0.00002 -0.00014 -0.00003 -0.00017 2.09287 A4 2.09991 0.00000 -0.00025 0.00000 -0.00025 2.09965 A5 2.08957 0.00001 0.00017 0.00004 0.00021 2.08978 A6 2.09367 -0.00001 0.00008 -0.00004 0.00005 2.09372 A7 2.08190 0.00000 0.00034 0.00001 0.00035 2.08225 A8 2.09584 -0.00005 0.00063 0.00000 0.00062 2.09645 A9 2.10501 0.00005 -0.00097 0.00001 -0.00096 2.10405 A10 2.09521 -0.00002 -0.00016 -0.00003 -0.00019 2.09502 A11 2.08098 0.00003 -0.00047 0.00034 -0.00012 2.08086 A12 2.10633 -0.00001 0.00061 -0.00031 0.00030 2.10663 A13 2.09856 0.00000 -0.00010 0.00003 -0.00007 2.09850 A14 2.09346 -0.00001 -0.00006 -0.00003 -0.00009 2.09337 A15 2.09116 0.00001 0.00016 0.00000 0.00016 2.09132 A16 2.09252 0.00001 0.00012 0.00001 0.00013 2.09265 A17 2.09556 -0.00002 -0.00019 -0.00003 -0.00022 2.09534 A18 2.09509 0.00001 0.00007 0.00002 0.00010 2.09518 A19 1.96143 -0.00003 0.00044 -0.00004 0.00040 1.96183 A20 1.98234 0.00008 -0.00157 0.00022 -0.00134 1.98101 A21 1.91785 -0.00003 -0.00030 0.00030 0.00000 1.91785 A22 1.87128 -0.00001 0.00079 -0.00003 0.00076 1.87204 A23 1.82902 -0.00001 -0.00046 -0.00018 -0.00064 1.82838 A24 1.89440 -0.00001 0.00123 -0.00032 0.00091 1.89531 A25 1.96523 -0.00004 0.00038 -0.00056 -0.00018 1.96505 A26 1.89979 0.00004 0.00017 0.00110 0.00127 1.90106 A27 1.97831 0.00000 -0.00048 -0.00004 -0.00052 1.97779 A28 1.91527 0.00000 0.00047 -0.00061 -0.00015 1.91513 A29 1.90268 0.00000 -0.00044 0.00007 -0.00037 1.90232 A30 1.79451 0.00000 -0.00011 0.00008 -0.00003 1.79448 A31 2.08380 -0.00005 -0.00013 0.00102 0.00090 2.08470 A32 1.77672 -0.00009 -0.00024 0.00016 -0.00007 1.77666 A33 1.80146 -0.00001 0.00013 0.00030 0.00043 1.80190 A34 1.91161 0.00009 -0.00018 0.00044 0.00026 1.91187 D1 0.00433 0.00000 0.00006 -0.00028 -0.00022 0.00411 D2 3.13696 0.00000 0.00008 0.00001 0.00009 3.13705 D3 -3.13583 0.00000 -0.00046 0.00035 -0.00012 -3.13595 D4 -0.00320 0.00000 -0.00044 0.00064 0.00020 -0.00300 D5 0.01089 0.00000 0.00041 0.00007 0.00048 0.01137 D6 -3.13672 0.00000 0.00041 0.00017 0.00058 -3.13614 D7 -3.13214 0.00000 0.00094 -0.00056 0.00038 -3.13176 D8 0.00344 0.00000 0.00094 -0.00046 0.00048 0.00392 D9 -0.01713 0.00000 -0.00068 0.00037 -0.00031 -0.01743 D10 3.09283 0.00000 -0.00098 0.00103 0.00006 3.09289 D11 3.13345 0.00000 -0.00070 0.00008 -0.00063 3.13283 D12 -0.03978 -0.00001 -0.00100 0.00074 -0.00026 -0.04003 D13 0.01486 0.00001 0.00083 -0.00025 0.00057 0.01543 D14 -3.08792 0.00001 0.00133 -0.00031 0.00102 -3.08690 D15 -3.09492 0.00001 0.00109 -0.00092 0.00017 -3.09475 D16 0.08548 0.00001 0.00159 -0.00097 0.00062 0.08610 D17 0.34394 -0.00002 -0.00684 -0.00037 -0.00721 0.33673 D18 2.47216 0.00000 -0.00663 -0.00027 -0.00691 2.46525 D19 -1.68538 0.00002 -0.00635 -0.00031 -0.00666 -1.69203 D20 -2.82971 -0.00002 -0.00711 0.00030 -0.00681 -2.83653 D21 -0.70150 0.00000 -0.00690 0.00040 -0.00651 -0.70800 D22 1.42416 0.00002 -0.00662 0.00036 -0.00626 1.41790 D23 0.00018 0.00000 -0.00036 0.00004 -0.00031 -0.00013 D24 -3.13941 0.00000 -0.00019 0.00014 -0.00005 -3.13946 D25 3.10239 -0.00001 -0.00089 0.00011 -0.00077 3.10162 D26 -0.03721 0.00000 -0.00073 0.00021 -0.00051 -0.03772 D27 -1.29066 0.00000 0.00072 -0.00040 0.00032 -1.29034 D28 0.83712 0.00001 0.00168 -0.00077 0.00092 0.83804 D29 2.82239 0.00003 0.00139 -0.00001 0.00138 2.82377 D30 1.89000 0.00001 0.00124 -0.00046 0.00078 1.89078 D31 -2.26540 0.00001 0.00221 -0.00083 0.00138 -2.26403 D32 -0.28014 0.00004 0.00191 -0.00007 0.00184 -0.27829 D33 -0.01312 0.00000 -0.00027 0.00005 -0.00022 -0.01334 D34 3.13449 0.00000 -0.00027 -0.00005 -0.00031 3.13417 D35 3.12648 -0.00001 -0.00043 -0.00005 -0.00048 3.12600 D36 -0.00910 -0.00001 -0.00043 -0.00015 -0.00057 -0.00968 D37 0.40460 -0.00002 0.00854 0.00184 0.01037 0.41497 D38 2.38671 0.00004 0.00830 0.00247 0.01077 2.39748 D39 2.58215 -0.00002 0.00863 0.00192 0.01055 2.59270 D40 -1.71892 0.00004 0.00840 0.00255 0.01095 -1.70798 D41 -1.73405 -0.00003 0.00908 0.00154 0.01061 -1.72343 D42 0.24806 0.00003 0.00885 0.00217 0.01101 0.25908 D43 -1.10926 0.00007 0.00245 0.00361 0.00606 -1.10321 D44 1.04857 0.00005 0.00334 0.00324 0.00658 1.05515 D45 3.07123 0.00004 0.00298 0.00310 0.00608 3.07731 D46 0.47701 -0.00003 -0.00686 -0.00373 -0.01059 0.46642 D47 -1.42152 0.00000 -0.00685 -0.00428 -0.01113 -1.43265 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.026422 0.001800 NO RMS Displacement 0.004408 0.001200 NO Predicted change in Energy=-1.476038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002695 -1.105638 -0.193345 2 6 0 -1.691765 -1.579540 -0.125260 3 6 0 -0.623812 -0.686134 0.065839 4 6 0 -0.888808 0.693665 0.166571 5 6 0 -2.207260 1.161515 0.094853 6 6 0 -3.263217 0.264422 -0.076637 7 1 0 0.871057 -2.225777 -0.198305 8 1 0 -3.825629 -1.804795 -0.336356 9 1 0 -1.498409 -2.647031 -0.212721 10 6 0 0.761671 -1.199761 0.199519 11 6 0 0.259385 1.653250 0.299596 12 1 0 -2.410283 2.229226 0.170951 13 1 0 -4.287045 0.630676 -0.125018 14 1 0 0.720125 1.628168 1.305842 15 8 0 1.245098 1.338713 -0.691724 16 8 0 3.117185 -0.100266 0.324778 17 16 0 2.018464 -0.150200 -0.642990 18 1 0 -0.012248 2.699602 0.053027 19 1 0 1.032458 -1.282640 1.275814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395620 0.000000 3 C 2.429454 1.405424 0.000000 4 C 2.799206 2.428449 1.408622 0.000000 5 C 2.419867 2.797778 2.433507 1.400837 0.000000 6 C 1.399485 2.423225 2.808970 2.425123 1.396148 7 H 4.032454 2.644052 2.162153 3.428323 4.586471 8 H 1.089262 2.156079 3.415376 3.888465 3.406472 9 H 2.153867 1.088381 2.165095 3.416977 3.886141 10 C 3.785981 2.503810 1.483660 2.512017 3.794882 11 C 4.300654 3.799792 2.511453 1.502280 2.523502 12 H 3.406609 3.887249 3.420797 2.161679 1.089503 13 H 2.160789 3.408890 3.897395 3.411307 2.157693 14 H 4.855990 4.260827 2.949536 2.181718 3.202162 15 O 4.926153 4.178785 2.857749 2.388789 3.545262 16 O 6.223516 5.051414 3.795438 4.086971 5.476739 17 S 5.130993 4.009596 2.787703 3.133645 4.485728 18 H 4.845960 4.600393 3.440549 2.192038 2.680586 19 H 4.297931 3.077750 2.136138 2.971104 4.226622 6 7 8 9 10 6 C 0.000000 7 H 4.827848 0.000000 8 H 2.159959 4.717535 0.000000 9 H 3.407290 2.406664 2.478023 0.000000 10 C 4.291832 1.105865 4.657956 2.715234 0.000000 11 C 3.805144 3.958396 5.389791 4.673835 2.898617 12 H 2.156212 5.545322 4.305101 4.975601 4.671195 13 H 1.088442 5.896669 2.487788 4.304364 5.380089 14 H 4.431485 4.139822 5.928400 5.050272 3.036915 15 O 4.675183 3.617866 5.976638 4.862348 2.733471 16 O 6.403410 3.136320 7.179497 5.298927 2.602503 17 S 5.328117 2.412946 6.081540 4.334477 1.841447 18 H 4.063953 5.010264 5.914650 5.555698 3.978120 19 H 4.761864 1.757437 5.145167 3.237682 1.112926 11 12 13 14 15 11 C 0.000000 12 H 2.734123 0.000000 13 H 4.679314 2.482981 0.000000 14 H 1.106996 3.383593 5.302273 0.000000 15 O 1.432927 3.859927 5.605986 2.085582 0.000000 16 O 3.352980 6.000258 7.453805 3.113818 2.570728 17 S 2.689845 5.092934 6.374756 2.940446 1.678491 18 H 1.108798 2.446576 4.752478 1.803853 1.996896 19 H 3.189058 5.040475 5.824107 2.927670 3.284495 16 17 18 19 16 O 0.000000 17 S 1.465010 0.000000 18 H 4.207904 3.567857 0.000000 19 H 2.578481 2.436480 4.294749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998064 -0.931068 -0.162466 2 6 0 -1.724877 -1.489713 -0.041360 3 6 0 -0.605265 -0.665192 0.163214 4 6 0 -0.779272 0.731344 0.223418 5 6 0 -2.060260 1.284363 0.098579 6 6 0 -3.168756 0.455858 -0.085930 7 1 0 0.789397 -2.307544 -0.017071 8 1 0 -3.861659 -1.577009 -0.315616 9 1 0 -1.601591 -2.569614 -0.097833 10 6 0 0.737583 -1.266791 0.353179 11 6 0 0.426605 1.615041 0.371008 12 1 0 -2.192824 2.364843 0.143382 13 1 0 -4.163514 0.888427 -0.175636 14 1 0 0.853698 1.584621 1.391844 15 8 0 1.418552 1.210348 -0.580593 16 8 0 3.157154 -0.324483 0.528550 17 16 0 2.087592 -0.325248 -0.472595 18 1 0 0.234013 2.670655 0.091688 19 1 0 0.969201 -1.340386 1.439246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255740 0.6885793 0.5673279 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 341.1024499104 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000063 -0.000189 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789675197913E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.000034889 -0.000006524 0.000005185 2 6 -0.000035027 0.000010014 -0.000004187 3 6 0.000017383 0.000025142 0.000011976 4 6 0.000001048 -0.000027173 -0.000011654 5 6 -0.000012065 -0.000022241 -0.000013792 6 6 0.000023288 0.000018407 0.000009276 7 1 0.000012368 0.000000351 -0.000007081 8 1 0.000000334 0.000003214 0.000005495 9 1 0.000002455 0.000007214 0.000006136 10 6 -0.000070077 0.000050728 -0.000004164 11 6 0.000033328 -0.000033821 -0.000047570 12 1 0.000003600 -0.000001882 -0.000004811 13 1 0.000003540 -0.000002795 -0.000005240 14 1 -0.000001496 -0.000014661 0.000012376 15 8 -0.000167209 0.000209171 0.000007147 16 8 -0.000004941 -0.000025566 -0.000010428 17 16 0.000131022 -0.000173014 0.000044422 18 1 0.000003165 -0.000015983 0.000010122 19 1 0.000024396 -0.000000581 -0.000003209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209171 RMS 0.000049876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200537 RMS 0.000025372 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -2.42D-06 DEPred=-1.48D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 3.5480D+00 1.1011D-01 Trust test= 1.64D+00 RLast= 3.67D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00487 0.01412 0.01583 0.01630 Eigenvalues --- 0.02023 0.02047 0.02104 0.02120 0.02134 Eigenvalues --- 0.02189 0.04057 0.05577 0.06251 0.06530 Eigenvalues --- 0.06920 0.09592 0.11221 0.11299 0.11406 Eigenvalues --- 0.11911 0.15805 0.16000 0.16000 0.16011 Eigenvalues --- 0.18168 0.19432 0.22000 0.22087 0.22809 Eigenvalues --- 0.23560 0.24580 0.26403 0.29394 0.30911 Eigenvalues --- 0.31130 0.31655 0.32662 0.33111 0.34851 Eigenvalues --- 0.34874 0.34966 0.35041 0.38140 0.40780 Eigenvalues --- 0.42800 0.43686 0.44948 0.45993 0.47275 Eigenvalues --- 0.56894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.39547976D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01173 0.19174 -0.46143 0.29209 -0.03413 Iteration 1 RMS(Cart)= 0.00077940 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 -0.00004 0.00000 -0.00008 -0.00008 2.63726 R2 2.64464 -0.00001 0.00009 -0.00008 0.00000 2.64465 R3 2.05841 0.00000 0.00001 -0.00003 -0.00001 2.05839 R4 2.65587 -0.00001 0.00008 -0.00011 -0.00003 2.65584 R5 2.05674 -0.00001 0.00001 -0.00004 -0.00003 2.05671 R6 2.66191 -0.00005 -0.00008 -0.00005 -0.00013 2.66178 R7 2.80371 -0.00003 0.00006 -0.00012 -0.00005 2.80366 R8 2.64720 -0.00002 -0.00005 0.00004 0.00000 2.64720 R9 2.83890 -0.00003 -0.00013 0.00013 0.00000 2.83889 R10 2.63834 -0.00004 -0.00003 -0.00005 -0.00008 2.63826 R11 2.05886 0.00000 -0.00001 0.00000 -0.00001 2.05886 R12 2.05686 0.00000 0.00002 -0.00002 -0.00001 2.05685 R13 2.08978 0.00000 0.00000 0.00002 0.00002 2.08980 R14 3.47983 -0.00002 -0.00012 0.00008 -0.00004 3.47979 R15 2.10313 0.00000 0.00002 0.00001 0.00003 2.10315 R16 2.09192 0.00001 -0.00009 0.00009 0.00001 2.09193 R17 2.70784 -0.00007 -0.00011 -0.00014 -0.00026 2.70758 R18 2.09532 -0.00002 0.00002 -0.00004 -0.00002 2.09530 R19 3.17189 0.00020 0.00082 0.00031 0.00113 3.17302 R20 2.76847 -0.00001 -0.00019 0.00004 -0.00015 2.76832 A1 2.09811 0.00000 -0.00002 0.00006 0.00003 2.09814 A2 2.09221 0.00000 0.00005 -0.00002 0.00003 2.09223 A3 2.09287 0.00000 -0.00002 -0.00004 -0.00006 2.09281 A4 2.09965 0.00000 -0.00005 -0.00001 -0.00006 2.09959 A5 2.08978 0.00000 0.00004 0.00003 0.00007 2.08985 A6 2.09372 0.00000 0.00002 -0.00002 -0.00001 2.09371 A7 2.08225 0.00000 0.00005 0.00000 0.00004 2.08230 A8 2.09645 0.00000 -0.00001 0.00018 0.00017 2.09662 A9 2.10405 0.00001 -0.00004 -0.00018 -0.00021 2.10384 A10 2.09502 0.00001 0.00000 0.00003 0.00003 2.09506 A11 2.08086 0.00000 -0.00001 -0.00027 -0.00027 2.08059 A12 2.10663 -0.00001 0.00000 0.00025 0.00024 2.10687 A13 2.09850 0.00000 0.00000 -0.00006 -0.00006 2.09844 A14 2.09337 0.00000 -0.00007 0.00006 -0.00001 2.09336 A15 2.09132 0.00000 0.00007 0.00000 0.00006 2.09139 A16 2.09265 0.00000 0.00002 0.00000 0.00001 2.09266 A17 2.09534 0.00000 -0.00004 -0.00001 -0.00005 2.09529 A18 2.09518 0.00000 0.00002 0.00002 0.00004 2.09522 A19 1.96183 -0.00001 0.00000 0.00007 0.00006 1.96189 A20 1.98101 0.00004 -0.00001 -0.00002 -0.00001 1.98099 A21 1.91785 0.00001 -0.00010 0.00022 0.00011 1.91796 A22 1.87204 -0.00002 0.00007 -0.00009 -0.00003 1.87201 A23 1.82838 0.00000 -0.00009 -0.00002 -0.00010 1.82827 A24 1.89531 -0.00003 0.00013 -0.00017 -0.00004 1.89528 A25 1.96505 -0.00002 0.00000 -0.00007 -0.00007 1.96499 A26 1.90106 0.00002 0.00002 -0.00018 -0.00015 1.90091 A27 1.97779 0.00000 -0.00019 0.00022 0.00003 1.97782 A28 1.91513 0.00001 0.00014 0.00005 0.00019 1.91532 A29 1.90232 0.00001 -0.00008 0.00002 -0.00006 1.90226 A30 1.79448 -0.00002 0.00013 -0.00004 0.00009 1.79457 A31 2.08470 -0.00002 -0.00023 -0.00035 -0.00057 2.08413 A32 1.77666 -0.00005 -0.00012 -0.00015 -0.00024 1.77641 A33 1.80190 -0.00001 -0.00005 0.00005 -0.00001 1.80189 A34 1.91187 0.00004 0.00022 -0.00002 0.00019 1.91206 D1 0.00411 0.00000 0.00007 0.00008 0.00015 0.00425 D2 3.13705 0.00000 -0.00016 0.00030 0.00014 3.13720 D3 -3.13595 0.00000 0.00024 -0.00021 0.00002 -3.13593 D4 -0.00300 0.00000 0.00000 0.00001 0.00002 -0.00299 D5 0.01137 0.00000 0.00013 -0.00032 -0.00019 0.01118 D6 -3.13614 0.00000 0.00023 -0.00042 -0.00018 -3.13632 D7 -3.13176 0.00000 -0.00004 -0.00003 -0.00007 -3.13182 D8 0.00392 0.00000 0.00007 -0.00012 -0.00006 0.00387 D9 -0.01743 0.00000 -0.00016 0.00026 0.00010 -0.01733 D10 3.09289 0.00000 -0.00021 0.00038 0.00017 3.09306 D11 3.13283 0.00001 0.00007 0.00003 0.00011 3.13293 D12 -0.04003 0.00000 0.00002 0.00015 0.00017 -0.03986 D13 0.01543 0.00000 0.00006 -0.00036 -0.00031 0.01513 D14 -3.08690 -0.00001 0.00001 -0.00044 -0.00043 -3.08733 D15 -3.09475 0.00000 0.00011 -0.00048 -0.00038 -3.09513 D16 0.08610 -0.00001 0.00006 -0.00056 -0.00050 0.08560 D17 0.33673 0.00001 -0.00029 -0.00046 -0.00075 0.33597 D18 2.46525 0.00000 -0.00021 -0.00054 -0.00076 2.46449 D19 -1.69203 0.00000 -0.00012 -0.00062 -0.00073 -1.69277 D20 -2.83653 0.00000 -0.00034 -0.00034 -0.00069 -2.83721 D21 -0.70800 0.00000 -0.00026 -0.00043 -0.00069 -0.70870 D22 1.41790 0.00000 -0.00017 -0.00050 -0.00066 1.41723 D23 -0.00013 0.00000 0.00014 0.00012 0.00026 0.00013 D24 -3.13946 0.00000 -0.00014 0.00041 0.00028 -3.13919 D25 3.10162 0.00001 0.00019 0.00018 0.00038 3.10199 D26 -0.03772 0.00001 -0.00009 0.00048 0.00039 -0.03733 D27 -1.29034 0.00001 0.00006 0.00134 0.00140 -1.28893 D28 0.83804 0.00002 0.00025 0.00124 0.00149 0.83953 D29 2.82377 0.00002 0.00032 0.00120 0.00152 2.82529 D30 1.89078 0.00000 0.00001 0.00128 0.00128 1.89207 D31 -2.26403 0.00002 0.00020 0.00117 0.00137 -2.26266 D32 -0.27829 0.00001 0.00027 0.00113 0.00140 -0.27690 D33 -0.01334 0.00000 -0.00023 0.00022 -0.00001 -0.01335 D34 3.13417 0.00000 -0.00034 0.00032 -0.00002 3.13415 D35 3.12600 0.00000 0.00005 -0.00007 -0.00002 3.12598 D36 -0.00968 0.00000 -0.00006 0.00002 -0.00004 -0.00971 D37 0.41497 0.00000 0.00020 0.00075 0.00095 0.41592 D38 2.39748 0.00002 0.00037 0.00069 0.00107 2.39855 D39 2.59270 0.00000 0.00024 0.00075 0.00099 2.59369 D40 -1.70798 0.00002 0.00041 0.00070 0.00111 -1.70686 D41 -1.72343 -0.00002 0.00024 0.00061 0.00084 -1.72260 D42 0.25908 0.00000 0.00041 0.00055 0.00096 0.26004 D43 -1.10321 0.00000 -0.00011 -0.00068 -0.00080 -1.10401 D44 1.05515 0.00000 0.00000 -0.00086 -0.00086 1.05429 D45 3.07731 0.00000 0.00003 -0.00083 -0.00080 3.07651 D46 0.46642 -0.00001 -0.00010 -0.00024 -0.00033 0.46609 D47 -1.43265 0.00001 -0.00005 -0.00022 -0.00027 -1.43293 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003664 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-2.177148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002678 -1.105653 -0.193385 2 6 0 -1.691806 -1.579553 -0.125046 3 6 0 -0.623930 -0.686077 0.066040 4 6 0 -0.888937 0.693659 0.166617 5 6 0 -2.207342 1.161559 0.094399 6 6 0 -3.263217 0.264444 -0.077130 7 1 0 0.871171 -2.225681 -0.197221 8 1 0 -3.825623 -1.804793 -0.336364 9 1 0 -1.498389 -2.647034 -0.212283 10 6 0 0.761641 -1.199367 0.199817 11 6 0 0.259468 1.652912 0.300178 12 1 0 -2.410318 2.229303 0.170127 13 1 0 -4.287044 0.630640 -0.125890 14 1 0 0.720586 1.626623 1.306224 15 8 0 1.244435 1.339215 -0.691954 16 8 0 3.117522 -0.100637 0.323024 17 16 0 2.018049 -0.150261 -0.643784 18 1 0 -0.012097 2.699589 0.054966 19 1 0 1.032781 -1.281432 1.276099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395577 0.000000 3 C 2.429360 1.405409 0.000000 4 C 2.799112 2.428407 1.408551 0.000000 5 C 2.419841 2.797790 2.433466 1.400835 0.000000 6 C 1.399487 2.423212 2.808883 2.425046 1.396105 7 H 4.032516 2.644152 2.162178 3.428251 4.586467 8 H 1.089255 2.156052 3.415303 3.888365 3.406411 9 H 2.153857 1.088364 2.165062 3.416904 3.886136 10 C 3.785959 2.503893 1.483634 2.511784 3.794726 11 C 4.300568 3.799621 2.511191 1.502278 2.523673 12 H 3.406606 3.887258 3.420739 2.161670 1.089500 13 H 2.160756 3.408844 3.897305 3.411256 2.157675 14 H 4.855600 4.260016 2.948620 2.181671 3.202744 15 O 4.925842 4.178768 2.857822 2.388548 3.544669 16 O 6.223632 5.051495 3.795688 4.087430 5.477189 17 S 5.130627 4.009363 2.787652 3.133611 4.485501 18 H 4.846145 4.600530 3.440522 2.192046 2.680707 19 H 4.298280 3.078224 2.136207 2.970679 4.226467 6 7 8 9 10 6 C 0.000000 7 H 4.827868 0.000000 8 H 2.159918 4.717667 0.000000 9 H 3.407285 2.406777 2.478061 0.000000 10 C 4.291727 1.105873 4.658006 2.715382 0.000000 11 C 3.805196 3.957913 5.389701 4.673566 2.897887 12 H 2.156210 5.545268 4.305061 4.975592 4.670972 13 H 1.088439 5.896681 2.487679 4.304325 5.379984 14 H 4.431691 4.138027 5.927961 5.049144 3.035135 15 O 4.674620 3.618366 5.976346 4.862442 2.733632 16 O 6.403690 3.135692 7.179569 5.298804 2.602415 17 S 5.327743 2.412907 6.081158 4.334213 1.841426 18 H 4.064131 5.010194 5.914860 5.555795 3.977626 19 H 4.761992 1.757384 5.145681 3.238360 1.112940 11 12 13 14 15 11 C 0.000000 12 H 2.734391 0.000000 13 H 4.679460 2.483032 0.000000 14 H 1.107000 3.384745 5.302763 0.000000 15 O 1.432792 3.859101 5.605334 2.085602 0.000000 16 O 3.353197 6.000751 7.454119 3.113746 2.571344 17 S 2.689815 5.092662 6.374341 2.939941 1.679088 18 H 1.108787 2.446608 4.752728 1.803809 1.996843 19 H 3.187602 5.040175 5.824271 2.924919 3.284177 16 17 18 19 16 O 0.000000 17 S 1.464931 0.000000 18 H 4.208045 3.568107 0.000000 19 H 2.578522 2.436443 4.293188 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997885 -0.931211 -0.162615 2 6 0 -1.724755 -1.489796 -0.041117 3 6 0 -0.605272 -0.665160 0.163596 4 6 0 -0.779355 0.731301 0.223662 5 6 0 -2.060284 1.284307 0.098184 6 6 0 -3.168643 0.455733 -0.086516 7 1 0 0.789685 -2.307406 -0.015675 8 1 0 -3.861446 -1.577165 -0.315854 9 1 0 -1.601364 -2.569678 -0.097379 10 6 0 0.737683 -1.266377 0.353798 11 6 0 0.426642 1.614711 0.371971 12 1 0 -2.192837 2.364800 0.142631 13 1 0 -4.163399 0.888196 -0.176707 14 1 0 0.853915 1.583047 1.392698 15 8 0 1.418057 1.210951 -0.580377 16 8 0 3.157573 -0.324816 0.527465 17 16 0 2.087372 -0.325212 -0.472880 18 1 0 0.234088 2.670679 0.094007 19 1 0 0.969582 -1.339203 1.439872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255494 0.6886019 0.5673523 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 341.1045049769 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000016 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677601893E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 0.000003385 -0.000013298 -0.000008493 2 6 -0.000016405 -0.000010718 -0.000003903 3 6 0.000035918 -0.000009188 0.000008969 4 6 -0.000016150 0.000011377 0.000011686 5 6 0.000010723 0.000006485 -0.000006723 6 6 -0.000006150 0.000013730 0.000006631 7 1 0.000007069 0.000000013 -0.000009054 8 1 -0.000003090 -0.000003511 0.000006594 9 1 0.000001347 -0.000002446 0.000004873 10 6 -0.000043043 0.000014937 0.000005696 11 6 -0.000013749 0.000012725 -0.000030987 12 1 0.000002282 -0.000000468 -0.000001400 13 1 0.000000140 0.000001321 -0.000004464 14 1 -0.000001045 -0.000007810 0.000013674 15 8 -0.000001062 0.000021039 0.000005132 16 8 0.000026253 0.000001701 0.000020553 17 16 -0.000000140 -0.000029129 -0.000022270 18 1 -0.000001255 -0.000006970 0.000009721 19 1 0.000014972 0.000000212 -0.000006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043043 RMS 0.000013493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033326 RMS 0.000007458 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= -2.40D-07 DEPred=-2.18D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.16D-03 DXMaxT set to 2.11D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00549 0.01198 0.01607 0.01622 Eigenvalues --- 0.02027 0.02033 0.02105 0.02125 0.02134 Eigenvalues --- 0.02189 0.04002 0.05310 0.06218 0.06546 Eigenvalues --- 0.06903 0.09998 0.10984 0.11270 0.11434 Eigenvalues --- 0.11961 0.15595 0.15999 0.16000 0.16011 Eigenvalues --- 0.17886 0.18500 0.21390 0.22001 0.22684 Eigenvalues --- 0.23524 0.24642 0.25783 0.28915 0.30854 Eigenvalues --- 0.31106 0.31599 0.32574 0.33065 0.34854 Eigenvalues --- 0.34876 0.34971 0.35044 0.38205 0.40912 Eigenvalues --- 0.43040 0.43853 0.45767 0.46007 0.47707 Eigenvalues --- 0.57067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.38173057D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10377 -0.02002 -0.15906 0.08998 -0.01466 Iteration 1 RMS(Cart)= 0.00035934 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63726 0.00000 -0.00002 0.00001 -0.00001 2.63725 R2 2.64465 0.00002 0.00000 0.00005 0.00005 2.64470 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.65584 0.00002 0.00002 0.00005 0.00007 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00000 2.05672 R6 2.66178 0.00001 -0.00002 0.00001 -0.00001 2.66177 R7 2.80366 -0.00001 -0.00003 -0.00001 -0.00004 2.80362 R8 2.64720 -0.00001 0.00004 -0.00005 -0.00001 2.64719 R9 2.83889 -0.00001 0.00003 -0.00006 -0.00003 2.83887 R10 2.63826 0.00000 -0.00001 0.00000 -0.00001 2.63824 R11 2.05886 0.00000 0.00000 -0.00001 0.00000 2.05885 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08980 0.00000 0.00000 0.00002 0.00003 2.08982 R14 3.47979 0.00001 0.00002 0.00000 0.00002 3.47981 R15 2.10315 0.00000 0.00001 0.00000 0.00000 2.10316 R16 2.09193 0.00001 0.00000 0.00005 0.00005 2.09198 R17 2.70758 0.00001 -0.00005 0.00002 -0.00003 2.70756 R18 2.09530 -0.00001 -0.00002 -0.00001 -0.00003 2.09527 R19 3.17302 0.00003 0.00015 0.00002 0.00017 3.17318 R20 2.76832 0.00003 -0.00003 0.00006 0.00003 2.76835 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A2 2.09223 0.00000 0.00001 0.00000 0.00000 2.09224 A3 2.09281 0.00000 -0.00001 0.00000 -0.00001 2.09280 A4 2.09959 0.00000 0.00001 -0.00001 0.00000 2.09959 A5 2.08985 0.00000 0.00000 0.00001 0.00002 2.08987 A6 2.09371 0.00000 -0.00001 -0.00001 -0.00002 2.09369 A7 2.08230 -0.00001 0.00000 -0.00002 -0.00003 2.08227 A8 2.09662 0.00000 -0.00005 0.00003 -0.00002 2.09659 A9 2.10384 0.00000 0.00006 -0.00001 0.00005 2.10390 A10 2.09506 0.00001 -0.00001 0.00004 0.00003 2.09509 A11 2.08059 -0.00001 0.00004 -0.00002 0.00002 2.08061 A12 2.10687 0.00000 -0.00003 -0.00001 -0.00005 2.10682 A13 2.09844 0.00000 0.00001 -0.00001 0.00000 2.09844 A14 2.09336 0.00000 -0.00001 -0.00001 -0.00002 2.09334 A15 2.09139 0.00000 0.00000 0.00002 0.00002 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09529 0.00000 -0.00001 0.00000 0.00000 2.09528 A18 2.09522 0.00000 0.00001 -0.00001 0.00001 2.09523 A19 1.96189 0.00000 -0.00004 0.00001 -0.00003 1.96187 A20 1.98099 0.00002 0.00016 0.00002 0.00018 1.98117 A21 1.91796 0.00001 0.00003 0.00011 0.00014 1.91810 A22 1.87201 -0.00001 -0.00006 -0.00010 -0.00016 1.87186 A23 1.82827 0.00000 -0.00002 0.00001 -0.00001 1.82826 A24 1.89528 -0.00002 -0.00009 -0.00006 -0.00016 1.89512 A25 1.96499 -0.00001 -0.00005 -0.00013 -0.00018 1.96480 A26 1.90091 0.00001 0.00008 0.00006 0.00015 1.90105 A27 1.97782 0.00000 0.00001 -0.00002 -0.00001 1.97781 A28 1.91532 0.00000 -0.00005 0.00005 0.00000 1.91532 A29 1.90226 0.00000 -0.00001 -0.00001 -0.00002 1.90224 A30 1.79457 0.00000 0.00003 0.00006 0.00008 1.79465 A31 2.08413 0.00000 -0.00002 0.00006 0.00005 2.08417 A32 1.77641 -0.00001 -0.00001 -0.00001 -0.00001 1.77641 A33 1.80189 0.00000 -0.00002 -0.00001 -0.00003 1.80185 A34 1.91206 0.00000 0.00016 -0.00008 0.00008 1.91214 D1 0.00425 0.00000 0.00000 0.00010 0.00010 0.00435 D2 3.13720 0.00000 0.00007 -0.00007 0.00000 3.13720 D3 -3.13593 0.00000 0.00000 0.00017 0.00017 -3.13576 D4 -0.00299 0.00000 0.00007 0.00000 0.00007 -0.00292 D5 0.01118 0.00000 -0.00006 -0.00011 -0.00018 0.01100 D6 -3.13632 0.00000 -0.00007 -0.00010 -0.00017 -3.13649 D7 -3.13182 0.00000 -0.00006 -0.00019 -0.00024 -3.13207 D8 0.00387 0.00000 -0.00006 -0.00018 -0.00024 0.00362 D9 -0.01733 0.00000 0.00009 0.00007 0.00017 -0.01716 D10 3.09306 0.00000 0.00016 0.00011 0.00027 3.09333 D11 3.13293 0.00000 0.00002 0.00024 0.00027 3.13320 D12 -0.03986 0.00001 0.00009 0.00028 0.00037 -0.03949 D13 0.01513 -0.00001 -0.00013 -0.00023 -0.00035 0.01477 D14 -3.08733 -0.00001 -0.00014 -0.00028 -0.00043 -3.08775 D15 -3.09513 -0.00001 -0.00019 -0.00026 -0.00046 -3.09559 D16 0.08560 -0.00001 -0.00021 -0.00032 -0.00053 0.08507 D17 0.33597 0.00001 0.00039 0.00012 0.00051 0.33648 D18 2.46449 0.00000 0.00041 0.00001 0.00042 2.46491 D19 -1.69277 0.00000 0.00042 0.00003 0.00045 -1.69232 D20 -2.83721 0.00001 0.00046 0.00015 0.00062 -2.83660 D21 -0.70870 0.00000 0.00048 0.00005 0.00052 -0.70817 D22 1.41723 0.00000 0.00049 0.00006 0.00055 1.41778 D23 0.00013 0.00000 0.00007 0.00021 0.00028 0.00041 D24 -3.13919 0.00000 0.00013 0.00005 0.00019 -3.13900 D25 3.10199 0.00000 0.00008 0.00027 0.00035 3.10235 D26 -0.03733 0.00000 0.00015 0.00011 0.00026 -0.03707 D27 -1.28893 0.00000 -0.00002 0.00018 0.00016 -1.28878 D28 0.83953 0.00000 -0.00006 0.00020 0.00014 0.83967 D29 2.82529 0.00001 0.00003 0.00030 0.00033 2.82562 D30 1.89207 0.00000 -0.00004 0.00012 0.00008 1.89215 D31 -2.26266 0.00000 -0.00007 0.00014 0.00007 -2.26259 D32 -0.27690 0.00001 0.00001 0.00024 0.00026 -0.27664 D33 -0.01335 0.00000 0.00003 -0.00004 -0.00001 -0.01336 D34 3.13415 0.00000 0.00003 -0.00005 -0.00002 3.13413 D35 3.12598 0.00000 -0.00004 0.00012 0.00008 3.12606 D36 -0.00971 0.00000 -0.00003 0.00011 0.00008 -0.00964 D37 0.41592 0.00000 -0.00043 0.00030 -0.00013 0.41579 D38 2.39855 0.00000 -0.00027 0.00021 -0.00006 2.39849 D39 2.59369 0.00000 -0.00041 0.00026 -0.00016 2.59353 D40 -1.70686 0.00000 -0.00025 0.00016 -0.00009 -1.70695 D41 -1.72260 -0.00001 -0.00050 0.00019 -0.00032 -1.72291 D42 0.26004 -0.00001 -0.00034 0.00009 -0.00025 0.25978 D43 -1.10401 0.00001 0.00005 0.00024 0.00029 -1.10372 D44 1.05429 0.00000 0.00001 0.00015 0.00016 1.05445 D45 3.07651 0.00000 -0.00001 0.00020 0.00019 3.07669 D46 0.46609 -0.00001 0.00020 -0.00045 -0.00025 0.46584 D47 -1.43293 -0.00001 0.00017 -0.00040 -0.00024 -1.43316 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-3.232637D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2147 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8762 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.909 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2977 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7396 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9608 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3069 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1274 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5412 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0378 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2089 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7148 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2317 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9405 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8276 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9006 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.051 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0475 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4082 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5025 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.891 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2584 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7522 -DE/DX = 0.0 ! ! A24 A(17,10,19) 108.5914 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5854 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.914 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3205 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7395 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8212 -DE/DX = 0.0 ! ! A31 A(11,15,17) 119.4117 -DE/DX = 0.0 ! ! A32 A(10,17,15) 101.781 -DE/DX = 0.0 ! ! A33 A(10,17,16) 103.2405 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.553 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2438 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7481 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6755 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1712 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6404 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6978 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4403 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2215 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9929 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2192 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5038 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.284 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8668 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.8909 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3378 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.9045 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2498 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2049 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9883 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5604 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.6053 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2015 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0077 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8622 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7311 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1387 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8504 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1014 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.8771 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4075 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6407 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8649 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7647 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5735 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1052 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5566 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 23.8305 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 137.4269 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 148.6076 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -97.796 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -98.6974 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 14.899 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -63.2549 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 60.4063 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 176.2709 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.7051 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) -82.1006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002678 -1.105653 -0.193385 2 6 0 -1.691806 -1.579553 -0.125046 3 6 0 -0.623930 -0.686077 0.066040 4 6 0 -0.888937 0.693659 0.166617 5 6 0 -2.207342 1.161559 0.094399 6 6 0 -3.263217 0.264444 -0.077130 7 1 0 0.871171 -2.225681 -0.197221 8 1 0 -3.825623 -1.804793 -0.336364 9 1 0 -1.498389 -2.647034 -0.212283 10 6 0 0.761641 -1.199367 0.199817 11 6 0 0.259468 1.652912 0.300178 12 1 0 -2.410318 2.229303 0.170127 13 1 0 -4.287044 0.630640 -0.125890 14 1 0 0.720586 1.626623 1.306224 15 8 0 1.244435 1.339215 -0.691954 16 8 0 3.117522 -0.100637 0.323024 17 16 0 2.018049 -0.150261 -0.643784 18 1 0 -0.012097 2.699589 0.054966 19 1 0 1.032781 -1.281432 1.276099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395577 0.000000 3 C 2.429360 1.405409 0.000000 4 C 2.799112 2.428407 1.408551 0.000000 5 C 2.419841 2.797790 2.433466 1.400835 0.000000 6 C 1.399487 2.423212 2.808883 2.425046 1.396105 7 H 4.032516 2.644152 2.162178 3.428251 4.586467 8 H 1.089255 2.156052 3.415303 3.888365 3.406411 9 H 2.153857 1.088364 2.165062 3.416904 3.886136 10 C 3.785959 2.503893 1.483634 2.511784 3.794726 11 C 4.300568 3.799621 2.511191 1.502278 2.523673 12 H 3.406606 3.887258 3.420739 2.161670 1.089500 13 H 2.160756 3.408844 3.897305 3.411256 2.157675 14 H 4.855600 4.260016 2.948620 2.181671 3.202744 15 O 4.925842 4.178768 2.857822 2.388548 3.544669 16 O 6.223632 5.051495 3.795688 4.087430 5.477189 17 S 5.130627 4.009363 2.787652 3.133611 4.485501 18 H 4.846145 4.600530 3.440522 2.192046 2.680707 19 H 4.298280 3.078224 2.136207 2.970679 4.226467 6 7 8 9 10 6 C 0.000000 7 H 4.827868 0.000000 8 H 2.159918 4.717667 0.000000 9 H 3.407285 2.406777 2.478061 0.000000 10 C 4.291727 1.105873 4.658006 2.715382 0.000000 11 C 3.805196 3.957913 5.389701 4.673566 2.897887 12 H 2.156210 5.545268 4.305061 4.975592 4.670972 13 H 1.088439 5.896681 2.487679 4.304325 5.379984 14 H 4.431691 4.138027 5.927961 5.049144 3.035135 15 O 4.674620 3.618366 5.976346 4.862442 2.733632 16 O 6.403690 3.135692 7.179569 5.298804 2.602415 17 S 5.327743 2.412907 6.081158 4.334213 1.841426 18 H 4.064131 5.010194 5.914860 5.555795 3.977626 19 H 4.761992 1.757384 5.145681 3.238360 1.112940 11 12 13 14 15 11 C 0.000000 12 H 2.734391 0.000000 13 H 4.679460 2.483032 0.000000 14 H 1.107000 3.384745 5.302763 0.000000 15 O 1.432792 3.859101 5.605334 2.085602 0.000000 16 O 3.353197 6.000751 7.454119 3.113746 2.571344 17 S 2.689815 5.092662 6.374341 2.939941 1.679088 18 H 1.108787 2.446608 4.752728 1.803809 1.996843 19 H 3.187602 5.040175 5.824271 2.924919 3.284177 16 17 18 19 16 O 0.000000 17 S 1.464931 0.000000 18 H 4.208045 3.568107 0.000000 19 H 2.578522 2.436443 4.293188 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997885 -0.931211 -0.162615 2 6 0 -1.724755 -1.489796 -0.041117 3 6 0 -0.605272 -0.665160 0.163596 4 6 0 -0.779355 0.731301 0.223662 5 6 0 -2.060284 1.284307 0.098184 6 6 0 -3.168643 0.455733 -0.086516 7 1 0 0.789685 -2.307406 -0.015675 8 1 0 -3.861446 -1.577165 -0.315854 9 1 0 -1.601364 -2.569678 -0.097379 10 6 0 0.737683 -1.266377 0.353798 11 6 0 0.426642 1.614711 0.371971 12 1 0 -2.192837 2.364800 0.142631 13 1 0 -4.163399 0.888196 -0.176707 14 1 0 0.853915 1.583047 1.392698 15 8 0 1.418057 1.210951 -0.580377 16 8 0 3.157573 -0.324816 0.527465 17 16 0 2.087372 -0.325212 -0.472880 18 1 0 0.234088 2.670679 0.094007 19 1 0 0.969582 -1.339203 1.439872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255494 0.6886019 0.5673523 ********************************************************************** 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 -- -1.16078 -1.11126 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53560 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45467 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12388 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23364 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207557 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904319 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100426 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125108 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166725 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 0.811365 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611940 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851097 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 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861591 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558795 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703608 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779628 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845409 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 0.790848 Mulliken charges: 1 1 C -0.111171 2 C -0.207557 3 C 0.095681 4 C -0.100426 5 C -0.125108 6 C -0.166725 7 H 0.188635 8 H 0.145875 9 H 0.153590 10 C -0.611940 11 C -0.020739 12 H 0.148903 13 H 0.150859 14 H 0.138409 15 O -0.558795 16 O -0.703608 17 S 1.220372 18 H 0.154591 19 H 0.209152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053968 3 C 0.095681 4 C -0.100426 5 C 0.023796 6 C -0.015866 10 C -0.214152 11 C 0.272261 15 O -0.558795 16 O -0.703608 17 S 1.220372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9703 Y= -0.9223 Z= -0.8318 Tot= 4.1601 N-N= 3.411045049769D+02 E-N=-6.104263167708D+02 KE=-3.436866498782D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|CYY113|03-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.0026782378,-1.1056533356,-0.1933845901|C,-1.69 18062953,-1.5795530074,-0.125046284|C,-0.6239298824,-0.6860770276,0.06 60399884|C,-0.8889366923,0.693659095,0.1666169988|C,-2.2073424835,1.16 1558996,0.094399199|C,-3.26321721,0.2644442295,-0.0771296611|H,0.87117 0698,-2.2256814716,-0.1972205872|H,-3.8256229691,-1.8047931283,-0.3363 638277|H,-1.4983885608,-2.6470343127,-0.2122834989|C,0.7616406715,-1.1 993673529,0.1998165608|C,0.2594679506,1.6529119451,0.300178436|H,-2.41 0317876,2.2293031306,0.1701267307|H,-4.2870442138,0.6306403572,-0.1258 897082|H,0.7205860944,1.6266225796,1.3062238362|O,1.2444349282,1.33921 45183,-0.6919543321|O,3.1175223289,-0.1006374524,0.323023548|S,2.01804 888,-0.1502607691,-0.6437841332|H,-0.0120973432,2.6995887232,0.0549660 906|H,1.0327812126,-1.2814317169,1.2760992338||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0789678|RMSD=6.532e-009|RMSF=1.349e-005|Dipole=-1.54 40448,-0.459957,-0.2883251|PG=C01 [X(C8H8O2S1)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:41:19 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0026782378,-1.1056533356,-0.1933845901 C,0,-1.6918062953,-1.5795530074,-0.125046284 C,0,-0.6239298824,-0.6860770276,0.0660399884 C,0,-0.8889366923,0.693659095,0.1666169988 C,0,-2.2073424835,1.161558996,0.094399199 C,0,-3.26321721,0.2644442295,-0.0771296611 H,0,0.871170698,-2.2256814716,-0.1972205872 H,0,-3.8256229691,-1.8047931283,-0.3363638277 H,0,-1.4983885608,-2.6470343127,-0.2122834989 C,0,0.7616406715,-1.1993673529,0.1998165608 C,0,0.2594679506,1.6529119451,0.300178436 H,0,-2.410317876,2.2293031306,0.1701267307 H,0,-4.2870442138,0.6306403572,-0.1258897082 H,0,0.7205860944,1.6266225796,1.3062238362 O,0,1.2444349282,1.3392145183,-0.6919543321 O,0,3.1175223289,-0.1006374524,0.323023548 S,0,2.01804888,-0.1502607691,-0.6437841332 H,0,-0.0120973432,2.6995887232,0.0549660906 H,0,1.0327812126,-1.2814317169,1.2760992338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2147 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8762 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.909 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2977 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7396 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9608 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3069 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1274 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5412 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0378 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2089 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7148 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2317 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9405 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8276 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9006 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.051 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0475 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4082 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.5025 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.891 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.2584 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7522 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 108.5914 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5854 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.914 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3205 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.7395 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8212 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 119.4117 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 101.781 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 103.2405 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.553 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2438 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7481 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6755 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1712 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6404 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6978 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4403 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2215 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9929 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2192 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5038 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.284 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8668 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.8909 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3378 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.9045 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2498 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 141.2049 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9883 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5604 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -40.6053 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2015 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0077 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8622 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7311 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1387 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8504 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1014 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.8771 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4075 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6407 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8649 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7647 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5735 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1052 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5566 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 23.8305 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) 137.4269 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 148.6076 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) -97.796 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -98.6974 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 14.899 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) -63.2549 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 60.4063 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) 176.2709 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 26.7051 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) -82.1006 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 -3.002678 -1.105653 -0.193385 2 6 0 -1.691806 -1.579553 -0.125046 3 6 0 -0.623930 -0.686077 0.066040 4 6 0 -0.888937 0.693659 0.166617 5 6 0 -2.207342 1.161559 0.094399 6 6 0 -3.263217 0.264444 -0.077130 7 1 0 0.871171 -2.225681 -0.197221 8 1 0 -3.825623 -1.804793 -0.336364 9 1 0 -1.498389 -2.647034 -0.212283 10 6 0 0.761641 -1.199367 0.199817 11 6 0 0.259468 1.652912 0.300178 12 1 0 -2.410318 2.229303 0.170127 13 1 0 -4.287044 0.630640 -0.125890 14 1 0 0.720586 1.626623 1.306224 15 8 0 1.244435 1.339215 -0.691954 16 8 0 3.117522 -0.100637 0.323024 17 16 0 2.018049 -0.150261 -0.643784 18 1 0 -0.012097 2.699589 0.054966 19 1 0 1.032781 -1.281432 1.276099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395577 0.000000 3 C 2.429360 1.405409 0.000000 4 C 2.799112 2.428407 1.408551 0.000000 5 C 2.419841 2.797790 2.433466 1.400835 0.000000 6 C 1.399487 2.423212 2.808883 2.425046 1.396105 7 H 4.032516 2.644152 2.162178 3.428251 4.586467 8 H 1.089255 2.156052 3.415303 3.888365 3.406411 9 H 2.153857 1.088364 2.165062 3.416904 3.886136 10 C 3.785959 2.503893 1.483634 2.511784 3.794726 11 C 4.300568 3.799621 2.511191 1.502278 2.523673 12 H 3.406606 3.887258 3.420739 2.161670 1.089500 13 H 2.160756 3.408844 3.897305 3.411256 2.157675 14 H 4.855600 4.260016 2.948620 2.181671 3.202744 15 O 4.925842 4.178768 2.857822 2.388548 3.544669 16 O 6.223632 5.051495 3.795688 4.087430 5.477189 17 S 5.130627 4.009363 2.787652 3.133611 4.485501 18 H 4.846145 4.600530 3.440522 2.192046 2.680707 19 H 4.298280 3.078224 2.136207 2.970679 4.226467 6 7 8 9 10 6 C 0.000000 7 H 4.827868 0.000000 8 H 2.159918 4.717667 0.000000 9 H 3.407285 2.406777 2.478061 0.000000 10 C 4.291727 1.105873 4.658006 2.715382 0.000000 11 C 3.805196 3.957913 5.389701 4.673566 2.897887 12 H 2.156210 5.545268 4.305061 4.975592 4.670972 13 H 1.088439 5.896681 2.487679 4.304325 5.379984 14 H 4.431691 4.138027 5.927961 5.049144 3.035135 15 O 4.674620 3.618366 5.976346 4.862442 2.733632 16 O 6.403690 3.135692 7.179569 5.298804 2.602415 17 S 5.327743 2.412907 6.081158 4.334213 1.841426 18 H 4.064131 5.010194 5.914860 5.555795 3.977626 19 H 4.761992 1.757384 5.145681 3.238360 1.112940 11 12 13 14 15 11 C 0.000000 12 H 2.734391 0.000000 13 H 4.679460 2.483032 0.000000 14 H 1.107000 3.384745 5.302763 0.000000 15 O 1.432792 3.859101 5.605334 2.085602 0.000000 16 O 3.353197 6.000751 7.454119 3.113746 2.571344 17 S 2.689815 5.092662 6.374341 2.939941 1.679088 18 H 1.108787 2.446608 4.752728 1.803809 1.996843 19 H 3.187602 5.040175 5.824271 2.924919 3.284177 16 17 18 19 16 O 0.000000 17 S 1.464931 0.000000 18 H 4.208045 3.568107 0.000000 19 H 2.578522 2.436443 4.293188 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997885 -0.931211 -0.162615 2 6 0 -1.724755 -1.489796 -0.041117 3 6 0 -0.605272 -0.665160 0.163596 4 6 0 -0.779355 0.731301 0.223662 5 6 0 -2.060284 1.284307 0.098184 6 6 0 -3.168643 0.455733 -0.086516 7 1 0 0.789685 -2.307406 -0.015675 8 1 0 -3.861446 -1.577165 -0.315854 9 1 0 -1.601364 -2.569678 -0.097379 10 6 0 0.737683 -1.266377 0.353798 11 6 0 0.426642 1.614711 0.371971 12 1 0 -2.192837 2.364800 0.142631 13 1 0 -4.163399 0.888196 -0.176707 14 1 0 0.853915 1.583047 1.392698 15 8 0 1.418057 1.210951 -0.580377 16 8 0 3.157573 -0.324816 0.527465 17 16 0 2.087372 -0.325212 -0.472880 18 1 0 0.234088 2.670679 0.094007 19 1 0 0.969582 -1.339203 1.439872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255494 0.6886019 0.5673523 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 341.1045049769 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\exoproduct_opt_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677601881E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16078 -1.11126 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53560 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45467 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12388 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23364 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207557 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904319 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100426 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125108 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166724 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 0.811365 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611940 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851097 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 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861591 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558795 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703608 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779628 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845409 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 0.790848 Mulliken charges: 1 1 C -0.111171 2 C -0.207557 3 C 0.095681 4 C -0.100426 5 C -0.125108 6 C -0.166724 7 H 0.188635 8 H 0.145875 9 H 0.153590 10 C -0.611940 11 C -0.020739 12 H 0.148903 13 H 0.150859 14 H 0.138409 15 O -0.558795 16 O -0.703608 17 S 1.220372 18 H 0.154591 19 H 0.209152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053968 3 C 0.095681 4 C -0.100426 5 C 0.023796 6 C -0.015865 10 C -0.214152 11 C 0.272261 15 O -0.558795 16 O -0.703608 17 S 1.220372 APT charges: 1 1 C -0.104385 2 C -0.271594 3 C 0.210301 4 C -0.145991 5 C -0.105678 6 C -0.263730 7 H 0.214076 8 H 0.181976 9 H 0.180915 10 C -0.821011 11 C 0.101540 12 H 0.173435 13 H 0.194147 14 H 0.108409 15 O -0.760354 16 O -0.817160 17 S 1.587689 18 H 0.129600 19 H 0.207793 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077591 2 C -0.090679 3 C 0.210301 4 C -0.145991 5 C 0.067757 6 C -0.069583 10 C -0.399142 11 C 0.339548 15 O -0.760354 16 O -0.817160 17 S 1.587689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9703 Y= -0.9223 Z= -0.8318 Tot= 4.1601 N-N= 3.411045049769D+02 E-N=-6.104263167746D+02 KE=-3.436866498864D+01 Exact polarizability: 142.004 -3.480 102.846 8.203 -0.293 38.578 Approx polarizability: 106.381 -5.822 95.485 10.284 -0.268 30.857 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 --- -2.6483 -1.3753 -1.0625 0.0517 0.3184 0.6864 Low frequencies --- 46.0461 115.6686 147.1013 Diagonal vibrational polarizability: 36.9118407 35.4830320 54.3033327 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 -- 46.0459 115.6686 147.1013 Red. masses -- 5.4296 4.9259 3.6108 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5140 3.4767 5.3357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 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 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.7184 270.8096 296.5411 Red. masses -- 3.9003 4.8823 5.1623 Frc consts -- 0.1288 0.2110 0.2675 IR Inten -- 13.4813 3.1895 19.9447 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 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 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 19 1 0.15 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1023 351.4154 431.1261 Red. masses -- 3.8732 4.5297 3.4640 Frc consts -- 0.2655 0.3296 0.3793 IR Inten -- 7.5741 13.1283 39.4639 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.27 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 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 0.13 0.10 -0.02 0.23 -0.01 0.12 -0.20 -0.08 -0.41 19 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6611 468.6630 558.3024 Red. masses -- 3.0357 3.5978 4.0339 Frc consts -- 0.3552 0.4656 0.7408 IR Inten -- 9.8623 0.2489 5.8716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.01 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.05 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.03 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 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 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.06 13 14 15 A A A Frequencies -- 578.4930 643.5024 692.1994 Red. masses -- 5.4995 7.7034 4.5225 Frc consts -- 1.0843 1.8795 1.2767 IR Inten -- 5.6264 72.1814 23.7232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.01 0.09 0.00 0.21 0.08 -0.10 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 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8875 798.4134 830.9903 Red. masses -- 4.7985 1.2223 5.2378 Frc consts -- 1.5603 0.4591 2.1310 IR Inten -- 26.7326 50.0562 8.1591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 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 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7668 881.2806 902.3294 Red. masses -- 1.7944 2.9465 1.4705 Frc consts -- 0.7869 1.3483 0.7054 IR Inten -- 82.7776 5.0254 11.7116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 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 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1242 971.6068 984.8545 Red. masses -- 1.5610 1.7183 1.7035 Frc consts -- 0.8285 0.9557 0.9735 IR Inten -- 8.7887 6.7459 0.6957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -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 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1684 1068.0620 1084.6358 Red. masses -- 1.8415 6.4835 2.4172 Frc consts -- 1.1920 4.3576 1.6754 IR Inten -- 78.6598 151.2644 78.8894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 2 6 0.08 0.04 -0.01 0.11 0.03 0.02 0.03 -0.05 0.01 3 6 -0.05 -0.08 0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 4 6 -0.04 0.06 -0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 5 6 0.06 0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 -0.02 -0.07 -0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 1 0.60 0.03 -0.04 0.20 0.03 -0.10 -0.52 -0.04 0.06 8 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 9 1 -0.09 0.02 0.08 -0.21 0.00 -0.05 -0.11 -0.05 -0.07 10 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 11 6 0.06 -0.04 -0.02 0.03 -0.07 -0.01 0.16 -0.10 -0.14 12 1 -0.15 -0.01 0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 13 1 0.03 0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 14 1 -0.09 0.09 0.04 -0.30 0.03 0.12 -0.21 -0.01 0.04 15 8 -0.04 0.03 0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 16 8 -0.08 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 0.10 -0.04 -0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 19 1 -0.65 0.06 0.12 -0.09 -0.11 0.03 0.59 -0.06 -0.11 28 29 30 A A A Frequencies -- 1104.0286 1131.3788 1150.4791 Red. masses -- 2.5060 1.3013 1.4232 Frc consts -- 1.7996 0.9814 1.1099 IR Inten -- 7.1193 20.5956 8.3789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.04 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 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 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8366 1199.9471 1236.7846 Red. masses -- 1.4211 1.1321 1.2294 Frc consts -- 1.1205 0.9604 1.1080 IR Inten -- 9.1046 54.9230 25.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.35 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 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 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9126 1265.1502 1268.5807 Red. masses -- 1.2915 1.2160 1.1289 Frc consts -- 1.1812 1.1468 1.0704 IR Inten -- 29.8779 18.3045 26.1793 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 12 1 -0.28 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 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 -0.05 0.05 -0.40 0.03 0.47 0.45 0.17 0.48 19 1 0.31 -0.27 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8456 1294.1160 1354.0867 Red. masses -- 1.8493 1.5691 4.1445 Frc consts -- 1.7653 1.5482 4.4773 IR Inten -- 24.5148 39.5415 5.3278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 -0.01 -0.15 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 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 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1812 1532.3175 1638.8281 Red. masses -- 4.9341 5.0431 10.4082 Frc consts -- 6.4556 6.9766 16.4700 IR Inten -- 14.7142 38.8724 4.0179 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 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 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9049 2652.9900 2655.3710 Red. masses -- 10.9570 1.0842 1.0856 Frc consts -- 17.5736 4.4962 4.5101 IR Inten -- 16.7723 67.6222 87.8740 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.13 -0.01 -0.30 0.28 0.01 0.68 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 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2719.9730 2734.3273 2747.4286 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6266 4.7569 IR Inten -- 60.4540 89.7913 14.0943 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 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.75 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 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 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.02 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.1001 2757.7889 2766.7601 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8670 IR Inten -- 64.6016 213.2618 135.9061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 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 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 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 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 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 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - 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 -- 744.054622620.877393180.98885 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): 2.42555 0.68860 0.56735 Zero-point vibrational energy 356048.1 (Joules/Mol) 85.09753 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.25 166.42 211.65 340.58 389.63 (Kelvin) 426.66 490.77 505.61 620.29 641.21 674.30 803.27 832.32 925.86 995.92 1068.85 1148.74 1195.61 1241.33 1267.96 1298.25 1365.58 1397.92 1416.98 1508.08 1536.70 1560.55 1588.45 1627.80 1655.28 1664.43 1726.45 1779.45 1792.59 1820.27 1825.20 1831.34 1861.94 1948.23 2144.04 2204.66 2357.91 2373.84 3817.06 3820.48 3913.43 3934.08 3952.93 3959.65 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100421 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= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.813 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 24.341 Vibration 1 0.595 1.979 4.980 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 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 0.645277D-46 -46.190254 -106.356990 Total V=0 0.153671D+17 16.186593 37.271007 Vib (Bot) 0.845432D-60 -60.072921 -138.323013 Vib (Bot) 1 0.449115D+01 0.652358 1.502109 Vib (Bot) 2 0.176849D+01 0.247603 0.570127 Vib (Bot) 3 0.137957D+01 0.139745 0.321775 Vib (Bot) 4 0.829561D+00 -0.081152 -0.186859 Vib (Bot) 5 0.713349D+00 -0.146698 -0.337785 Vib (Bot) 6 0.642560D+00 -0.192087 -0.442296 Vib (Bot) 7 0.543988D+00 -0.264411 -0.608828 Vib (Bot) 8 0.524536D+00 -0.280225 -0.645242 Vib (Bot) 9 0.403793D+00 -0.393841 -0.906854 Vib (Bot) 10 0.386145D+00 -0.413250 -0.951543 Vib (Bot) 11 0.360310D+00 -0.443323 -1.020790 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277103 Vib (Bot) 13 0.263810D+00 -0.578709 -1.332527 Vib (V=0) 0.201338D+03 2.303925 5.304984 Vib (V=0) 1 0.501890D+01 0.700608 1.613211 Vib (V=0) 2 0.233782D+01 0.368810 0.849217 Vib (V=0) 3 0.196739D+01 0.293890 0.676706 Vib (V=0) 4 0.146859D+01 0.166901 0.384304 Vib (V=0) 5 0.137113D+01 0.137078 0.315635 Vib (V=0) 6 0.131418D+01 0.118654 0.273210 Vib (V=0) 7 0.123887D+01 0.093024 0.214196 Vib (V=0) 8 0.122466D+01 0.088017 0.202666 Vib (V=0) 9 0.114269D+01 0.057928 0.133384 Vib (V=0) 10 0.113175D+01 0.053750 0.123765 Vib (V=0) 11 0.111630D+01 0.047780 0.110018 Vib (V=0) 12 0.107250D+01 0.030397 0.069991 Vib (V=0) 13 0.106533D+01 0.027483 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891565D+06 5.950153 13.700734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003382 -0.000013296 -0.000008493 2 6 -0.000016402 -0.000010717 -0.000003903 3 6 0.000035917 -0.000009191 0.000008969 4 6 -0.000016153 0.000011379 0.000011686 5 6 0.000010726 0.000006486 -0.000006723 6 6 -0.000006151 0.000013727 0.000006630 7 1 0.000007069 0.000000013 -0.000009054 8 1 -0.000003090 -0.000003511 0.000006594 9 1 0.000001347 -0.000002446 0.000004873 10 6 -0.000043044 0.000014936 0.000005696 11 6 -0.000013748 0.000012725 -0.000030988 12 1 0.000002282 -0.000000468 -0.000001401 13 1 0.000000139 0.000001321 -0.000004464 14 1 -0.000001044 -0.000007810 0.000013675 15 8 -0.000001063 0.000021039 0.000005132 16 8 0.000026253 0.000001701 0.000020553 17 16 -0.000000139 -0.000029129 -0.000022269 18 1 -0.000001255 -0.000006970 0.000009721 19 1 0.000014973 0.000000211 -0.000006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043044 RMS 0.000013493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033326 RMS 0.000007458 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 0.03747 0.04167 0.04468 Eigenvalues --- 0.06089 0.07069 0.08309 0.08368 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14527 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19374 0.21237 0.24582 0.25088 Eigenvalues --- 0.25231 0.25794 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38438 0.40292 Eigenvalues --- 0.48167 0.49196 0.52694 0.53122 0.53611 Eigenvalues --- 0.68714 Angle between quadratic step and forces= 66.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055539 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63726 0.00000 0.00000 -0.00002 -0.00002 2.63724 R2 2.64465 0.00002 0.00000 0.00004 0.00004 2.64469 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65584 0.00002 0.00000 0.00006 0.00006 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66178 0.00001 0.00000 0.00000 0.00000 2.66178 R7 2.80366 -0.00001 0.00000 -0.00007 -0.00007 2.80359 R8 2.64720 -0.00001 0.00000 -0.00001 -0.00001 2.64719 R9 2.83889 -0.00001 0.00000 -0.00001 -0.00001 2.83888 R10 2.63826 0.00000 0.00000 -0.00001 -0.00001 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08980 0.00000 0.00000 0.00005 0.00005 2.08984 R14 3.47979 0.00001 0.00000 0.00006 0.00006 3.47985 R15 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 R16 2.09193 0.00001 0.00000 0.00008 0.00008 2.09201 R17 2.70758 0.00001 0.00000 -0.00003 -0.00003 2.70755 R18 2.09530 -0.00001 0.00000 -0.00005 -0.00005 2.09525 R19 3.17302 0.00003 0.00000 0.00012 0.00012 3.17314 R20 2.76832 0.00003 0.00000 0.00006 0.00006 2.76838 A1 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A2 2.09223 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A6 2.09371 0.00000 0.00000 -0.00003 -0.00003 2.09368 A7 2.08230 -0.00001 0.00000 -0.00004 -0.00004 2.08226 A8 2.09662 0.00000 0.00000 -0.00002 -0.00002 2.09660 A9 2.10384 0.00000 0.00000 0.00007 0.00007 2.10391 A10 2.09506 0.00001 0.00000 0.00005 0.00005 2.09510 A11 2.08059 -0.00001 0.00000 -0.00001 -0.00001 2.08057 A12 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A13 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A14 2.09336 0.00000 0.00000 -0.00001 -0.00001 2.09334 A15 2.09139 0.00000 0.00000 0.00002 0.00002 2.09141 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09522 0.00000 0.00000 0.00001 0.00001 2.09523 A19 1.96189 0.00000 0.00000 -0.00005 -0.00005 1.96184 A20 1.98099 0.00002 0.00000 0.00018 0.00018 1.98117 A21 1.91796 0.00001 0.00000 0.00020 0.00020 1.91816 A22 1.87201 -0.00001 0.00000 -0.00021 -0.00021 1.87180 A23 1.82827 0.00000 0.00000 0.00002 0.00002 1.82830 A24 1.89528 -0.00002 0.00000 -0.00017 -0.00017 1.89511 A25 1.96499 -0.00001 0.00000 -0.00023 -0.00023 1.96476 A26 1.90091 0.00001 0.00000 0.00015 0.00014 1.90105 A27 1.97782 0.00000 0.00000 0.00006 0.00006 1.97787 A28 1.91532 0.00000 0.00000 -0.00002 -0.00002 1.91530 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.79457 0.00000 0.00000 0.00009 0.00009 1.79466 A31 2.08413 0.00000 0.00000 0.00001 0.00001 2.08414 A32 1.77641 -0.00001 0.00000 0.00004 0.00004 1.77646 A33 1.80189 0.00000 0.00000 -0.00001 -0.00001 1.80188 A34 1.91206 0.00000 0.00000 -0.00002 -0.00001 1.91205 D1 0.00425 0.00000 0.00000 0.00011 0.00011 0.00436 D2 3.13720 0.00000 0.00000 0.00004 0.00004 3.13724 D3 -3.13593 0.00000 0.00000 0.00019 0.00019 -3.13574 D4 -0.00299 0.00000 0.00000 0.00013 0.00013 -0.00286 D5 0.01118 0.00000 0.00000 -0.00030 -0.00030 0.01087 D6 -3.13632 0.00000 0.00000 -0.00033 -0.00033 -3.13665 D7 -3.13182 0.00000 0.00000 -0.00039 -0.00039 -3.13221 D8 0.00387 0.00000 0.00000 -0.00042 -0.00042 0.00345 D9 -0.01733 0.00000 0.00000 0.00033 0.00033 -0.01700 D10 3.09306 0.00000 0.00000 0.00051 0.00051 3.09356 D11 3.13293 0.00000 0.00000 0.00039 0.00039 3.13333 D12 -0.03986 0.00001 0.00000 0.00057 0.00057 -0.03930 D13 0.01513 -0.00001 0.00000 -0.00057 -0.00057 0.01456 D14 -3.08733 -0.00001 0.00000 -0.00072 -0.00072 -3.08805 D15 -3.09513 -0.00001 0.00000 -0.00074 -0.00074 -3.09587 D16 0.08560 -0.00001 0.00000 -0.00089 -0.00089 0.08471 D17 0.33597 0.00001 0.00000 0.00072 0.00072 0.33669 D18 2.46449 0.00000 0.00000 0.00053 0.00053 2.46502 D19 -1.69277 0.00000 0.00000 0.00059 0.00059 -1.69218 D20 -2.83721 0.00001 0.00000 0.00089 0.00089 -2.83632 D21 -0.70870 0.00000 0.00000 0.00071 0.00071 -0.70799 D22 1.41723 0.00000 0.00000 0.00076 0.00076 1.41800 D23 0.00013 0.00000 0.00000 0.00038 0.00038 0.00051 D24 -3.13919 0.00000 0.00000 0.00032 0.00032 -3.13886 D25 3.10199 0.00000 0.00000 0.00053 0.00053 3.10252 D26 -0.03733 0.00000 0.00000 0.00048 0.00048 -0.03685 D27 -1.28893 0.00000 0.00000 0.00051 0.00051 -1.28842 D28 0.83953 0.00000 0.00000 0.00044 0.00044 0.83997 D29 2.82529 0.00001 0.00000 0.00068 0.00068 2.82597 D30 1.89207 0.00000 0.00000 0.00036 0.00036 1.89243 D31 -2.26266 0.00000 0.00000 0.00029 0.00029 -2.26237 D32 -0.27690 0.00001 0.00000 0.00052 0.00052 -0.27637 D33 -0.01335 0.00000 0.00000 0.00006 0.00006 -0.01328 D34 3.13415 0.00000 0.00000 0.00009 0.00009 3.13424 D35 3.12598 0.00000 0.00000 0.00011 0.00011 3.12609 D36 -0.00971 0.00000 0.00000 0.00014 0.00014 -0.00957 D37 0.41592 0.00000 0.00000 -0.00005 -0.00005 0.41588 D38 2.39855 0.00000 0.00000 -0.00005 -0.00005 2.39850 D39 2.59369 0.00000 0.00000 -0.00015 -0.00015 2.59355 D40 -1.70686 0.00000 0.00000 -0.00015 -0.00015 -1.70701 D41 -1.72260 -0.00001 0.00000 -0.00030 -0.00030 -1.72290 D42 0.26004 -0.00001 0.00000 -0.00031 -0.00031 0.25973 D43 -1.10401 0.00001 0.00000 0.00031 0.00031 -1.10369 D44 1.05429 0.00000 0.00000 0.00012 0.00012 1.05440 D45 3.07651 0.00000 0.00000 0.00013 0.00013 3.07664 D46 0.46609 -0.00001 0.00000 -0.00042 -0.00042 0.46567 D47 -1.43293 -0.00001 0.00000 -0.00043 -0.00043 -1.43336 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002028 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-4.612563D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|CYY113|03-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.0026782378,-1.1056533356,-0.1933845901|C, -1.6918062953,-1.5795530074,-0.125046284|C,-0.6239298824,-0.6860770276 ,0.0660399884|C,-0.8889366923,0.693659095,0.1666169988|C,-2.2073424835 ,1.161558996,0.094399199|C,-3.26321721,0.2644442295,-0.0771296611|H,0. 871170698,-2.2256814716,-0.1972205872|H,-3.8256229691,-1.8047931283,-0 .3363638277|H,-1.4983885608,-2.6470343127,-0.2122834989|C,0.7616406715 ,-1.1993673529,0.1998165608|C,0.2594679506,1.6529119451,0.300178436|H, -2.410317876,2.2293031306,0.1701267307|H,-4.2870442138,0.6306403572,-0 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:41:26 2017.