Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4336. 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 15-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.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 -0.01511 -1.13293 0. C 1.51113 -1.13293 0. C 0.64062 1.2752 0. C -0.53284 0.29931 0.00078 H -0.3884 -1.67963 -0.9032 H -1.17055 0.48153 -0.9015 H 0.25953 2.32946 0.00003 H 1.88878 -2.18842 -0.0021 C 1.49255 1.03146 1.24265 C 2.00974 -0.40099 1.24298 C 3.54959 -0.41192 1.26211 C 2.67028 2.02355 1.26033 H 4.09779 0.04396 0.46428 H 4.07127 -0.8754 2.07324 H 3.67648 1.65966 1.25384 H 2.48236 3.07676 1.2791 O 1.49126 1.03099 -1.24345 S 2.00962 -0.40103 -1.24306 O 1.4591 -1.18583 -2.61051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,10) 1.5262 estimate D2E/DX2 ! ! R6 R(2,18) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,9) 1.5262 estimate D2E/DX2 ! ! R10 R(3,17) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.523 estimate D2E/DX2 ! ! R13 R(9,12) 1.54 estimate D2E/DX2 ! ! R14 R(10,11) 1.54 estimate D2E/DX2 ! ! R15 R(11,13) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(12,15) 1.07 estimate D2E/DX2 ! ! R18 R(12,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.5229 estimate D2E/DX2 ! ! R20 R(18,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.6873 estimate D2E/DX2 ! ! A5 A(1,2,10) 109.0686 estimate D2E/DX2 ! ! A6 A(1,2,18) 109.0637 estimate D2E/DX2 ! ! A7 A(8,2,10) 110.0605 estimate D2E/DX2 ! ! A8 A(8,2,18) 109.8742 estimate D2E/DX2 ! ! A9 A(10,2,18) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.0651 estimate D2E/DX2 ! ! A12 A(4,3,17) 109.0642 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.8724 estimate D2E/DX2 ! ! A14 A(7,3,17) 109.8752 estimate D2E/DX2 ! ! A15 A(9,3,17) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.8738 estimate D2E/DX2 ! ! A20 A(3,9,12) 109.4719 estimate D2E/DX2 ! ! A21 A(10,9,12) 110.2564 estimate D2E/DX2 ! ! A22 A(2,10,9) 109.8743 estimate D2E/DX2 ! ! A23 A(2,10,11) 109.4741 estimate D2E/DX2 ! ! A24 A(9,10,11) 110.2578 estimate D2E/DX2 ! ! A25 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A27 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A28 A(9,12,15) 120.0 estimate D2E/DX2 ! ! A29 A(9,12,16) 120.0 estimate D2E/DX2 ! ! A30 A(15,12,16) 120.0 estimate D2E/DX2 ! ! A31 A(3,17,18) 109.8742 estimate D2E/DX2 ! ! A32 A(2,18,17) 109.8738 estimate D2E/DX2 ! ! A33 A(2,18,19) 109.5042 estimate D2E/DX2 ! ! A34 A(17,18,19) 109.2367 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.9172 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 59.4764 estimate D2E/DX2 ! ! D3 D(4,1,2,18) -59.542 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -58.6999 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -179.3064 estimate D2E/DX2 ! ! D6 D(5,1,2,18) 61.6752 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,10,9) -59.5342 estimate D2E/DX2 ! ! D12 D(1,2,10,11) 179.245 estimate D2E/DX2 ! ! D13 D(8,2,10,9) -179.9115 estimate D2E/DX2 ! ! D14 D(8,2,10,11) 58.8676 estimate D2E/DX2 ! ! D15 D(18,2,10,9) 59.4841 estimate D2E/DX2 ! ! D16 D(18,2,10,11) -61.7367 estimate D2E/DX2 ! ! D17 D(1,2,18,17) 59.4798 estimate D2E/DX2 ! ! D18 D(1,2,18,19) -60.5002 estimate D2E/DX2 ! ! D19 D(8,2,18,17) 179.74 estimate D2E/DX2 ! ! D20 D(8,2,18,19) 59.76 estimate D2E/DX2 ! ! D21 D(10,2,18,17) -59.5415 estimate D2E/DX2 ! ! D22 D(10,2,18,19) -179.5216 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 58.7519 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -59.5413 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 179.24 estimate D2E/DX2 ! ! D27 D(17,3,4,1) 59.4794 estimate D2E/DX2 ! ! D28 D(17,3,4,6) -61.7392 estimate D2E/DX2 ! ! D29 D(4,3,9,10) 59.4837 estimate D2E/DX2 ! ! D30 D(4,3,9,12) -179.299 estimate D2E/DX2 ! ! D31 D(7,3,9,10) 179.973 estimate D2E/DX2 ! ! D32 D(7,3,9,12) -58.8097 estimate D2E/DX2 ! ! D33 D(17,3,9,10) -59.5352 estimate D2E/DX2 ! ! D34 D(17,3,9,12) 61.6822 estimate D2E/DX2 ! ! D35 D(4,3,17,18) -59.5417 estimate D2E/DX2 ! ! D36 D(7,3,17,18) 179.9679 estimate D2E/DX2 ! ! D37 D(9,3,17,18) 59.4778 estimate D2E/DX2 ! ! D38 D(3,9,10,2) 0.0447 estimate D2E/DX2 ! ! D39 D(3,9,10,11) 120.794 estimate D2E/DX2 ! ! D40 D(12,9,10,2) -120.7007 estimate D2E/DX2 ! ! D41 D(12,9,10,11) 0.0487 estimate D2E/DX2 ! ! D42 D(3,9,12,15) -119.9491 estimate D2E/DX2 ! ! D43 D(3,9,12,16) 60.0509 estimate D2E/DX2 ! ! D44 D(10,9,12,15) 1.0367 estimate D2E/DX2 ! ! D45 D(10,9,12,16) -178.9633 estimate D2E/DX2 ! ! D46 D(2,10,11,13) 60.4851 estimate D2E/DX2 ! ! D47 D(2,10,11,14) -119.5149 estimate D2E/DX2 ! ! D48 D(9,10,11,13) -60.5036 estimate D2E/DX2 ! ! D49 D(9,10,11,14) 119.4964 estimate D2E/DX2 ! ! D50 D(3,17,18,2) 0.0517 estimate D2E/DX2 ! ! D51 D(3,17,18,19) 120.1942 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015106 -1.132931 0.000000 2 6 0 1.511127 -1.132931 0.000000 3 6 0 0.640621 1.275201 0.000000 4 6 0 -0.532844 0.299312 0.000781 5 1 0 -0.388398 -1.679628 -0.903203 6 1 0 -1.170551 0.481534 -0.901503 7 1 0 0.259533 2.329456 0.000032 8 1 0 1.888783 -2.188416 -0.002102 9 6 0 1.492552 1.031457 1.242648 10 6 0 2.009743 -0.400986 1.242975 11 6 0 3.549586 -0.411920 1.262111 12 6 0 2.670275 2.023553 1.260328 13 1 0 4.097792 0.043962 0.464276 14 1 0 4.071269 -0.875398 2.073242 15 1 0 3.676478 1.659664 1.253843 16 1 0 2.482361 3.076756 1.279096 17 8 0 1.491260 1.030988 -1.243446 18 16 0 2.009624 -0.401026 -1.243064 19 8 0 1.459097 -1.185827 -2.610509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.176889 1.121016 3.681650 3.471753 2.501280 9 C 2.915781 2.495815 1.526228 2.486061 3.936067 10 C 2.486110 1.526220 2.495813 2.915169 3.462959 11 C 3.849650 2.503616 3.591848 4.331632 4.669409 12 C 4.331638 3.591022 2.503588 3.849602 5.267817 13 H 4.303087 2.879490 3.699126 4.660775 4.996665 14 H 4.589457 3.304388 4.548929 5.183907 5.421682 15 H 4.795675 3.749593 3.307016 4.597729 5.685678 16 H 5.059139 4.505646 2.876403 4.294153 5.968825 17 O 2.915105 2.495815 1.526232 2.486051 3.316069 18 S 2.486046 1.526235 2.495819 2.915779 2.738766 19 O 2.998471 2.611563 3.679853 3.604483 2.563585 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.158975 4.802668 0.000000 9 C 3.462935 2.179273 3.474763 0.000000 10 C 3.935975 3.473248 2.181686 1.522950 0.000000 11 C 5.268697 4.464575 2.740883 2.512986 1.540000 12 C 4.669398 2.737444 4.465998 1.540000 2.512965 13 H 5.460061 4.491240 3.175018 2.892799 2.272510 14 H 6.177949 5.394314 3.285470 3.312969 2.272510 15 H 5.433893 3.700834 4.425039 2.272510 2.650358 16 H 4.983368 2.671222 5.451223 2.272510 3.509894 17 O 2.739354 2.179314 3.473257 2.486094 2.915761 18 S 3.317994 3.473274 2.179301 2.915156 2.486039 19 O 3.551878 4.539944 2.827296 4.445704 3.970961 11 12 13 14 15 11 C 0.000000 12 C 2.589347 0.000000 13 H 1.070000 2.567156 0.000000 14 H 1.070000 3.320773 1.853294 0.000000 15 H 2.075483 1.070000 1.847003 2.693292 0.000000 16 H 3.648303 1.070000 3.531486 4.332992 1.853294 17 O 3.549155 2.940093 3.268722 4.614236 3.377405 18 S 2.940663 3.547113 2.733765 3.933611 3.641344 19 O 4.468363 5.172084 4.234312 5.371903 5.286475 16 17 18 19 16 H 0.000000 17 O 3.395684 0.000000 18 S 4.322006 1.522945 0.000000 19 O 5.860522 2.604642 1.670000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105279 0.656964 1.522278 2 6 0 -0.457451 -0.595674 0.938664 3 6 0 0.354141 1.475544 -0.329503 4 6 0 -0.621989 1.888902 0.768534 5 1 0 -2.219292 0.569831 1.448920 6 1 0 -1.490032 2.429551 0.312255 7 1 0 0.709477 2.382296 -0.884678 8 1 0 -0.816422 -1.500498 1.494641 9 6 0 1.541994 0.756629 0.304167 10 6 0 1.059217 -0.474868 1.058964 11 6 0 1.722023 -1.743025 0.489696 12 6 0 2.541931 0.350655 -0.794428 13 1 0 1.571069 -2.011633 -0.534981 14 1 0 2.333497 -2.355539 1.118842 15 1 0 2.785617 -0.680805 -0.941419 16 1 0 2.993006 1.100043 -1.410747 17 8 0 -0.350966 0.522100 -1.290312 18 16 0 -0.832993 -0.710113 -0.536214 19 8 0 -2.492354 -0.829875 -0.681393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6480540 1.0989144 0.9740129 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 355.6662164840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399693246507 A.U. after 25 cycles NFock= 24 Conv=0.44D-08 -V/T= 1.0118 ********************************************************************** 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 -- -1.25175 -1.07875 -1.04398 -0.99239 -0.93534 Alpha occ. eigenvalues -- -0.86803 -0.86069 -0.80503 -0.79504 -0.71654 Alpha occ. eigenvalues -- -0.65592 -0.64299 -0.60030 -0.59592 -0.58330 Alpha occ. eigenvalues -- -0.54941 -0.53596 -0.52699 -0.51426 -0.50979 Alpha occ. eigenvalues -- -0.48220 -0.46080 -0.44854 -0.39039 -0.38481 Alpha occ. eigenvalues -- -0.37129 -0.36272 -0.32142 -0.31076 Alpha virt. eigenvalues -- -0.08502 -0.04459 -0.03735 -0.00203 0.02587 Alpha virt. eigenvalues -- 0.04616 0.08077 0.08875 0.10528 0.11332 Alpha virt. eigenvalues -- 0.11496 0.12465 0.13125 0.13696 0.14518 Alpha virt. eigenvalues -- 0.16231 0.17754 0.18432 0.18606 0.19233 Alpha virt. eigenvalues -- 0.19640 0.19832 0.20274 0.20597 0.21925 Alpha virt. eigenvalues -- 0.22716 0.23959 0.24599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.516537 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.910325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245420 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.817877 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821936 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836337 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.750614 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.112970 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.917086 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.361470 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.197396 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838087 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836175 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847909 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.519259 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.788634 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.787078 Mulliken charges: 1 1 C -0.053697 2 C -0.516537 3 C 0.089675 4 C -0.245420 5 H 0.182123 6 H 0.178064 7 H 0.163663 8 H 0.249386 9 C -0.112970 10 C 0.082914 11 C -0.361470 12 C -0.197396 13 H 0.161913 14 H 0.163825 15 H 0.158807 16 H 0.152091 17 O -0.519259 18 S 1.211366 19 O -0.787078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.128427 2 C -0.267152 3 C 0.253338 4 C -0.067356 9 C -0.112970 10 C 0.082914 11 C -0.035732 12 C 0.113502 17 O -0.519259 18 S 1.211366 19 O -0.787078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7910 Y= -0.4080 Z= 0.5328 Tot= 4.8377 N-N= 3.556662164840D+02 E-N=-6.393554001681D+02 KE=-3.398699822107D+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 -0.025813529 0.126103936 -0.051794620 2 6 -0.098092977 -0.115175654 0.207128062 3 6 -0.055090527 0.020153142 0.053434496 4 6 0.080392138 -0.102482670 -0.063572415 5 1 -0.014694527 -0.016188758 0.030515949 6 1 -0.017009401 0.001304025 0.032400707 7 1 0.008070951 -0.004171088 -0.012069659 8 1 0.001948275 -0.014876463 0.006006828 9 6 0.148615367 0.035100932 -0.064670736 10 6 0.083148114 0.061263458 -0.032663417 11 6 -0.077601356 -0.029658762 0.013587725 12 6 -0.109658356 -0.064495348 0.014211822 13 1 0.000844412 0.018454531 0.012502306 14 1 -0.000990261 -0.011289396 -0.008886826 15 1 0.002755332 0.006542592 0.016265408 16 1 -0.000325113 -0.001534358 -0.006967981 17 8 -0.054551098 0.076282192 0.043797643 18 16 0.102582260 -0.032884635 -0.282184916 19 8 0.025470296 0.047552325 0.092959626 ------------------------------------------------------------------- Cartesian Forces: Max 0.282184916 RMS 0.071679051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.191738148 RMS 0.032503446 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00579 Eigenvalues --- 0.00953 0.02178 0.02792 0.02979 0.03208 Eigenvalues --- 0.04026 0.05404 0.05708 0.06355 0.06931 Eigenvalues --- 0.07661 0.08495 0.08520 0.10227 0.10956 Eigenvalues --- 0.11912 0.12184 0.12963 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16441 0.17313 0.19016 Eigenvalues --- 0.21023 0.26448 0.26758 0.28174 0.28289 Eigenvalues --- 0.28519 0.28519 0.29274 0.29836 0.29847 Eigenvalues --- 0.31461 0.31461 0.31582 0.31582 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39757 0.60656 Eigenvalues --- 0.65524 RFO step: Lambda=-2.07648699D-01 EMin= 2.36824092D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.04405877 RMS(Int)= 0.00165805 Iteration 2 RMS(Cart)= 0.00240255 RMS(Int)= 0.00045366 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00045365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00031 0.00000 -0.00066 -0.00077 2.88339 R2 2.87795 -0.09813 0.00000 -0.12110 -0.12127 2.75668 R3 2.11616 -0.01181 0.00000 -0.01271 -0.01271 2.10345 R4 2.11841 0.01465 0.00000 0.01580 0.01580 2.13421 R5 2.88414 -0.00415 0.00000 -0.00508 -0.00506 2.87908 R6 2.88417 0.19174 0.00000 0.13160 0.13187 3.01603 R7 2.88416 -0.01056 0.00000 -0.01927 -0.01928 2.86488 R8 2.11842 -0.00667 0.00000 -0.00719 -0.00719 2.11123 R9 2.88415 -0.00284 0.00000 -0.00924 -0.00926 2.87490 R10 2.88416 -0.01414 0.00000 -0.01978 -0.01994 2.86422 R11 2.11615 -0.01621 0.00000 -0.01744 -0.01744 2.09871 R12 2.87796 -0.01211 0.00000 -0.02295 -0.02295 2.85501 R13 2.91018 -0.12006 0.00000 -0.13720 -0.13720 2.77298 R14 2.91018 -0.07737 0.00000 -0.08841 -0.08841 2.82177 R15 2.02201 -0.00103 0.00000 -0.00100 -0.00100 2.02101 R16 2.02201 -0.00233 0.00000 -0.00226 -0.00226 2.01974 R17 2.02201 0.00027 0.00000 0.00026 0.00026 2.02227 R18 2.02201 -0.00158 0.00000 -0.00153 -0.00153 2.02048 R19 2.87795 0.07784 0.00000 0.06090 0.06106 2.93901 R20 3.15584 -0.10686 0.00000 -0.09944 -0.09944 3.05640 A1 1.91767 0.01277 0.00000 0.01746 0.01708 1.93475 A2 1.91065 0.01712 0.00000 0.03495 0.03408 1.94473 A3 1.92433 0.00542 0.00000 0.01454 0.01335 1.93767 A4 1.91440 0.00474 0.00000 -0.00056 -0.00063 1.91378 A5 1.90361 -0.00125 0.00000 0.00644 0.00655 1.91015 A6 1.90352 -0.00558 0.00000 -0.00920 -0.00918 1.89434 A7 1.92092 -0.00015 0.00000 -0.00368 -0.00381 1.91711 A8 1.91767 0.00623 0.00000 0.01885 0.01881 1.93648 A9 1.90352 -0.00414 0.00000 -0.01207 -0.01193 1.89159 A10 1.91767 0.00949 0.00000 0.00831 0.00797 1.92564 A11 1.90355 -0.00776 0.00000 0.01039 0.01075 1.91429 A12 1.90353 -0.00085 0.00000 -0.01404 -0.01410 1.88943 A13 1.91763 0.00494 0.00000 0.00748 0.00715 1.92478 A14 1.91768 -0.01456 0.00000 -0.00383 -0.00364 1.91404 A15 1.90358 0.00874 0.00000 -0.00849 -0.00855 1.89504 A16 1.91766 0.03098 0.00000 0.03156 0.03110 1.94876 A17 1.92433 0.00355 0.00000 0.01027 0.00846 1.93280 A18 1.91069 0.00866 0.00000 0.03300 0.03210 1.94279 A19 1.91766 0.00858 0.00000 0.00826 0.00730 1.92496 A20 1.91065 0.00574 0.00000 0.02695 0.02560 1.93625 A21 1.92434 0.02733 0.00000 0.04483 0.04367 1.96801 A22 1.91767 0.00304 0.00000 0.00387 0.00354 1.92121 A23 1.91068 0.01116 0.00000 0.02496 0.02407 1.93476 A24 1.92436 0.01844 0.00000 0.03237 0.03162 1.95598 A25 2.09440 0.00204 0.00000 0.00312 0.00307 2.09747 A26 2.09440 -0.00085 0.00000 -0.00130 -0.00135 2.09304 A27 2.09440 -0.00119 0.00000 -0.00182 -0.00187 2.09252 A28 2.09440 0.01033 0.00000 0.01583 0.01577 2.11016 A29 2.09440 -0.00579 0.00000 -0.00886 -0.00893 2.08547 A30 2.09440 -0.00455 0.00000 -0.00697 -0.00704 2.08736 A31 1.91767 0.02698 0.00000 0.02815 0.02836 1.94603 A32 1.91766 -0.07166 0.00000 -0.06274 -0.06249 1.85517 A33 1.91121 0.00125 0.00000 -0.01248 -0.01301 1.89820 A34 1.90654 0.01932 0.00000 0.01224 0.01076 1.91730 D1 -3.14015 -0.01433 0.00000 -0.02364 -0.02381 3.11923 D2 1.03806 -0.01628 0.00000 -0.02278 -0.02281 1.01524 D3 -1.03920 -0.00725 0.00000 -0.00656 -0.00685 -1.04605 D4 -1.02451 0.01136 0.00000 0.02766 0.02792 -0.99659 D5 -3.12949 0.00941 0.00000 0.02852 0.02891 -3.10057 D6 1.07643 0.01844 0.00000 0.04474 0.04488 1.12132 D7 0.00091 0.00145 0.00000 -0.00463 -0.00485 -0.00394 D8 2.10837 0.03445 0.00000 0.06331 0.06321 2.17158 D9 -2.10650 -0.03154 0.00000 -0.06865 -0.06883 -2.17532 D10 0.00096 0.00146 0.00000 -0.00071 -0.00076 0.00020 D11 -1.03907 0.02509 0.00000 0.03337 0.03323 -1.00584 D12 3.12841 -0.00676 0.00000 -0.02503 -0.02510 3.10332 D13 -3.14005 0.02014 0.00000 0.03229 0.03225 -3.10780 D14 1.02743 -0.01171 0.00000 -0.02612 -0.02607 1.00136 D15 1.03819 0.01517 0.00000 0.01894 0.01897 1.05716 D16 -1.07751 -0.01668 0.00000 -0.03947 -0.03935 -1.11686 D17 1.03812 -0.01639 0.00000 -0.01997 -0.01940 1.01871 D18 -1.05593 0.00333 0.00000 0.01147 0.01122 -1.04471 D19 3.13705 -0.01023 0.00000 -0.01484 -0.01444 3.12262 D20 1.04301 0.00949 0.00000 0.01660 0.01619 1.05920 D21 -1.03920 -0.00916 0.00000 -0.01528 -0.01512 -1.05432 D22 -3.13324 0.01056 0.00000 0.01616 0.01550 -3.11774 D23 3.14108 0.01217 0.00000 0.01193 0.01201 -3.13010 D24 1.02541 -0.01733 0.00000 -0.04176 -0.04226 0.98315 D25 -1.03919 0.01923 0.00000 0.03270 0.03276 -1.00643 D26 3.12833 -0.01027 0.00000 -0.02100 -0.02150 3.10683 D27 1.03811 0.02475 0.00000 0.02028 0.02040 1.05851 D28 -1.07755 -0.00475 0.00000 -0.03341 -0.03387 -1.11142 D29 1.03819 -0.03014 0.00000 -0.04475 -0.04458 0.99360 D30 -3.12936 0.01275 0.00000 0.03310 0.03310 -3.09626 D31 3.14112 -0.02028 0.00000 -0.02348 -0.02333 3.11779 D32 -1.02642 0.02261 0.00000 0.05437 0.05435 -0.97208 D33 -1.03909 -0.02969 0.00000 -0.02888 -0.02877 -1.06786 D34 1.07656 0.01321 0.00000 0.04897 0.04891 1.12547 D35 -1.03920 0.00583 0.00000 0.00446 0.00408 -1.03512 D36 3.14103 0.00365 0.00000 0.00536 0.00521 -3.13694 D37 1.03808 0.00108 0.00000 0.00381 0.00395 1.04204 D38 0.00078 -0.00112 0.00000 0.00579 0.00597 0.00675 D39 2.10825 0.02652 0.00000 0.06005 0.06025 2.16851 D40 -2.10662 -0.03128 0.00000 -0.06174 -0.06186 -2.16849 D41 0.00085 -0.00364 0.00000 -0.00748 -0.00758 -0.00673 D42 -2.09351 -0.02997 0.00000 -0.06591 -0.06664 -2.16014 D43 1.04809 -0.02190 0.00000 -0.04429 -0.04502 1.00307 D44 0.01809 0.00169 0.00000 -0.00991 -0.00919 0.00891 D45 -3.12350 0.00975 0.00000 0.01170 0.01243 -3.11107 D46 1.05566 0.03078 0.00000 0.07288 0.07344 1.12910 D47 -2.08593 0.02376 0.00000 0.05406 0.05462 -2.03131 D48 -1.05599 0.00814 0.00000 0.03149 0.03093 -1.02505 D49 2.08561 0.00112 0.00000 0.01268 0.01212 2.09772 D50 0.00090 0.00711 0.00000 0.00918 0.00897 0.00987 D51 2.09779 -0.02333 0.00000 -0.03703 -0.03715 2.06064 Item Value Threshold Converged? Maximum Force 0.191738 0.000450 NO RMS Force 0.032503 0.000300 NO Maximum Displacement 0.161926 0.001800 NO RMS Displacement 0.043467 0.001200 NO Predicted change in Energy=-9.952924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003691 -1.091208 0.004285 2 6 0 1.521543 -1.132975 -0.002897 3 6 0 0.659672 1.279096 -0.010324 4 6 0 -0.485500 0.285682 -0.003172 5 1 0 -0.430245 -1.668094 -0.846737 6 1 0 -1.173769 0.456911 -0.857793 7 1 0 0.266457 2.324805 -0.003917 8 1 0 1.872251 -2.206108 0.026825 9 6 0 1.550210 1.043130 1.200339 10 6 0 2.055204 -0.380746 1.209762 11 6 0 3.546015 -0.446956 1.262589 12 6 0 2.634522 2.030366 1.254133 13 1 0 4.132087 0.013386 0.495532 14 1 0 4.029193 -0.940799 2.078063 15 1 0 3.658438 1.720935 1.286441 16 1 0 2.396674 3.072413 1.281207 17 8 0 1.479187 1.049962 -1.264591 18 16 0 2.043065 -0.398401 -1.320349 19 8 0 1.451892 -1.168580 -2.613891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525823 0.000000 3 C 2.461424 2.561438 0.000000 4 C 1.458774 2.457806 1.516029 0.000000 5 H 1.113097 2.192692 3.251682 2.128825 0.000000 6 H 2.123425 3.243963 2.180757 1.110590 2.251354 7 H 3.426688 3.678517 1.117214 2.173353 4.139925 8 H 2.182354 1.129377 3.690308 3.430584 2.520726 9 C 2.898371 2.486771 1.521330 2.483201 3.932361 10 C 2.489374 1.523543 2.488212 2.893185 3.473315 11 C 3.820838 2.484061 3.595906 4.288593 4.663805 12 C 4.273934 3.581280 2.462375 3.789364 5.242620 13 H 4.308841 2.894393 3.730359 4.652415 5.044198 14 H 4.537327 3.264297 4.543453 5.120376 5.382379 15 H 4.792000 3.791241 3.296880 4.571135 5.723049 16 H 4.972728 4.483309 2.810910 4.209802 5.915406 17 O 2.897168 2.521682 1.515682 2.456685 3.347889 18 S 2.534532 1.596015 2.538491 2.931991 2.820229 19 O 2.996591 2.612166 3.660231 3.561491 2.629598 6 7 8 9 10 6 H 0.000000 7 H 2.508463 0.000000 8 H 4.141552 4.807150 0.000000 9 C 3.464048 2.177371 3.469638 0.000000 10 C 3.924630 3.463039 2.182832 1.510805 0.000000 11 C 5.252557 4.476851 2.724557 2.491479 1.493215 12 C 4.630235 2.697614 4.476053 1.467399 2.480129 13 H 5.493661 4.531578 3.201983 2.867614 2.231346 14 H 6.135443 5.399721 3.234344 3.294196 2.228057 15 H 5.435598 3.679024 4.494303 2.216180 2.644485 16 H 4.915713 2.597746 5.450805 2.200234 3.470737 17 O 2.748704 2.164542 3.524804 2.465963 2.915673 18 S 3.360586 3.507875 2.260942 2.945299 2.530203 19 O 3.552492 4.518956 2.868196 4.410179 3.950316 11 12 13 14 15 11 C 0.000000 12 C 2.639700 0.000000 13 H 1.069472 2.624191 0.000000 14 H 1.068803 3.384049 1.850800 0.000000 15 H 2.170935 1.070137 1.940516 2.801598 0.000000 16 H 3.702336 1.069190 3.603691 4.405221 1.848938 17 O 3.591543 2.939382 3.348194 4.651774 3.421565 18 S 2.988777 3.588411 2.798394 3.973425 3.727783 19 O 4.464660 5.156887 4.271885 5.358059 5.332048 16 17 18 19 16 H 0.000000 17 O 3.378340 0.000000 18 S 4.351975 1.555256 0.000000 19 O 5.835274 2.596783 1.617378 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038240 0.664120 1.543243 2 6 0 -0.439959 -0.607960 0.949939 3 6 0 0.375592 1.472273 -0.302448 4 6 0 -0.571016 1.843023 0.822195 5 1 0 -2.150377 0.621001 1.559877 6 1 0 -1.428915 2.440421 0.447315 7 1 0 0.728582 2.390839 -0.831409 8 1 0 -0.795807 -1.504717 1.537043 9 6 0 1.559544 0.698857 0.258382 10 6 0 1.080456 -0.525666 1.002392 11 6 0 1.699067 -1.779081 0.477072 12 6 0 2.525277 0.378884 -0.799085 13 1 0 1.570946 -2.052782 -0.548815 14 1 0 2.285807 -2.395606 1.123580 15 1 0 2.818612 -0.632826 -0.987741 16 1 0 2.956013 1.169795 -1.375362 17 8 0 -0.368598 0.578271 -1.274166 18 16 0 -0.885813 -0.713216 -0.578916 19 8 0 -2.500924 -0.764691 -0.647330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6464626 1.0975972 0.9751705 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 356.1068171009 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.010851 -0.007559 0.007001 Ang= -1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.295128003606 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 1.0086 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 -0.011297039 0.098130852 -0.050644146 2 6 -0.077893949 -0.093145724 0.164133495 3 6 -0.048941766 0.018404335 0.044587648 4 6 0.059980541 -0.080783076 -0.057010852 5 1 -0.011193368 -0.017932643 0.028533573 6 1 -0.018115419 0.005891075 0.028342363 7 1 0.007039955 -0.002025741 -0.011970060 8 1 0.000220083 -0.005335221 0.002906468 9 6 0.120390503 0.030405189 -0.059011404 10 6 0.073142711 0.045498070 -0.037049625 11 6 -0.066372057 -0.023399253 0.014077292 12 6 -0.085232905 -0.051437764 0.014212263 13 1 0.002512006 0.020416421 0.014187019 14 1 0.001398477 -0.013944391 -0.010080346 15 1 0.003723779 0.005508130 0.015420458 16 1 0.002136271 0.002647627 -0.007132956 17 8 -0.045286559 0.059733407 0.042016352 18 16 0.068773849 -0.039708582 -0.212517454 19 8 0.025014887 0.041077288 0.076999912 ------------------------------------------------------------------- Cartesian Forces: Max 0.212517454 RMS 0.057136768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134125233 RMS 0.024774297 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-01 DEPred=-9.95D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1596D+00 Trust test= 1.05D+00 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07796025 RMS(Int)= 0.01291649 Iteration 2 RMS(Cart)= 0.01898106 RMS(Int)= 0.00263748 Iteration 3 RMS(Cart)= 0.00011503 RMS(Int)= 0.00263538 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00263538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88339 -0.00348 -0.00155 0.00000 -0.00220 2.88119 R2 2.75668 -0.06876 -0.24254 0.00000 -0.24335 2.51333 R3 2.10345 -0.00823 -0.02542 0.00000 -0.02542 2.07803 R4 2.13421 0.00521 0.03160 0.00000 0.03160 2.16581 R5 2.87908 -0.00525 -0.01012 0.00000 -0.01014 2.86894 R6 3.01603 0.13413 0.26373 0.00000 0.26518 3.28121 R7 2.86488 -0.00451 -0.03856 0.00000 -0.03855 2.82633 R8 2.11123 -0.00444 -0.01438 0.00000 -0.01438 2.09685 R9 2.87490 0.00166 -0.01851 0.00000 -0.01864 2.85626 R10 2.86422 -0.01775 -0.03987 0.00000 -0.04073 2.82349 R11 2.09871 -0.00968 -0.03488 0.00000 -0.03488 2.06383 R12 2.85501 -0.00477 -0.04590 0.00000 -0.04612 2.80888 R13 2.77298 -0.08695 -0.27439 0.00000 -0.27439 2.49859 R14 2.82177 -0.06097 -0.17682 0.00000 -0.17682 2.64495 R15 2.02101 -0.00001 -0.00199 0.00000 -0.00199 2.01902 R16 2.01974 -0.00062 -0.00452 0.00000 -0.00452 2.01522 R17 2.02227 0.00244 0.00052 0.00000 0.00052 2.02279 R18 2.02048 0.00192 -0.00306 0.00000 -0.00306 2.01742 R19 2.93901 0.06551 0.12212 0.00000 0.12297 3.06198 R20 3.05640 -0.09029 -0.19888 0.00000 -0.19888 2.85752 A1 1.93475 0.01158 0.03416 0.00000 0.03177 1.96652 A2 1.94473 0.01175 0.06816 0.00000 0.06293 2.00766 A3 1.93767 0.00579 0.02669 0.00000 0.01975 1.95742 A4 1.91378 0.00334 -0.00125 0.00000 -0.00159 1.91219 A5 1.91015 0.00273 0.01309 0.00000 0.01388 1.92403 A6 1.89434 -0.00605 -0.01837 0.00000 -0.01853 1.87581 A7 1.91711 -0.00088 -0.00762 0.00000 -0.00845 1.90866 A8 1.93648 0.00561 0.03762 0.00000 0.03742 1.97390 A9 1.89159 -0.00488 -0.02386 0.00000 -0.02298 1.86862 A10 1.92564 0.00711 0.01595 0.00000 0.01394 1.93958 A11 1.91429 -0.00227 0.02150 0.00000 0.02368 1.93798 A12 1.88943 -0.00269 -0.02820 0.00000 -0.02845 1.86097 A13 1.92478 0.00372 0.01430 0.00000 0.01230 1.93709 A14 1.91404 -0.00948 -0.00728 0.00000 -0.00618 1.90786 A15 1.89504 0.00341 -0.01709 0.00000 -0.01754 1.87750 A16 1.94876 0.02023 0.06221 0.00000 0.05933 2.00809 A17 1.93280 0.00486 0.01693 0.00000 0.00661 1.93940 A18 1.94279 0.00701 0.06419 0.00000 0.05879 2.00158 A19 1.92496 0.00424 0.01460 0.00000 0.00903 1.93399 A20 1.93625 0.00920 0.05120 0.00000 0.04297 1.97922 A21 1.96801 0.01916 0.08734 0.00000 0.08068 2.04868 A22 1.92121 0.00297 0.00707 0.00000 0.00491 1.92612 A23 1.93476 0.01371 0.04815 0.00000 0.04286 1.97762 A24 1.95598 0.01087 0.06323 0.00000 0.05873 2.01471 A25 2.09747 0.00173 0.00614 0.00000 0.00584 2.10331 A26 2.09304 0.00137 -0.00271 0.00000 -0.00301 2.09003 A27 2.09252 -0.00321 -0.00374 0.00000 -0.00405 2.08848 A28 2.11016 0.00736 0.03153 0.00000 0.03114 2.14130 A29 2.08547 -0.00125 -0.01786 0.00000 -0.01825 2.06722 A30 2.08736 -0.00624 -0.01407 0.00000 -0.01446 2.07290 A31 1.94603 0.02100 0.05672 0.00000 0.05789 2.00392 A32 1.85517 -0.05156 -0.12498 0.00000 -0.12313 1.73204 A33 1.89820 -0.00094 -0.02603 0.00000 -0.02874 1.86946 A34 1.91730 0.01181 0.02152 0.00000 0.01261 1.92992 D1 3.11923 -0.01128 -0.04763 0.00000 -0.04863 3.07060 D2 1.01524 -0.01396 -0.04563 0.00000 -0.04589 0.96936 D3 -1.04605 -0.00614 -0.01369 0.00000 -0.01540 -1.06145 D4 -0.99659 0.01326 0.05583 0.00000 0.05723 -0.93936 D5 -3.10057 0.01058 0.05783 0.00000 0.05997 -3.04060 D6 1.12132 0.01840 0.08977 0.00000 0.09046 1.21177 D7 -0.00394 0.00117 -0.00971 0.00000 -0.01085 -0.01479 D8 2.17158 0.02878 0.12642 0.00000 0.12500 2.29658 D9 -2.17532 -0.02664 -0.13766 0.00000 -0.13796 -2.31328 D10 0.00020 0.00097 -0.00153 0.00000 -0.00211 -0.00191 D11 -1.00584 0.02036 0.06645 0.00000 0.06550 -0.94034 D12 3.10332 -0.00537 -0.05020 0.00000 -0.05033 3.05299 D13 -3.10780 0.01510 0.06451 0.00000 0.06410 -3.04370 D14 1.00136 -0.01064 -0.05214 0.00000 -0.05173 0.94963 D15 1.05716 0.01181 0.03794 0.00000 0.03779 1.09496 D16 -1.11686 -0.01392 -0.07870 0.00000 -0.07804 -1.19490 D17 1.01871 -0.01101 -0.03881 0.00000 -0.03537 0.98334 D18 -1.04471 0.00356 0.02244 0.00000 0.02090 -1.02381 D19 3.12262 -0.00732 -0.02887 0.00000 -0.02648 3.09613 D20 1.05920 0.00724 0.03238 0.00000 0.02979 1.08898 D21 -1.05432 -0.00811 -0.03025 0.00000 -0.02925 -1.08357 D22 -3.11774 0.00646 0.03100 0.00000 0.02702 -3.09072 D23 -3.13010 0.00878 0.02401 0.00000 0.02451 -3.10559 D24 0.98315 -0.01786 -0.08452 0.00000 -0.08732 0.89583 D25 -1.00643 0.01654 0.06553 0.00000 0.06607 -0.94036 D26 3.10683 -0.01009 -0.04301 0.00000 -0.04576 3.06106 D27 1.05851 0.01778 0.04079 0.00000 0.04144 1.09994 D28 -1.11142 -0.00885 -0.06774 0.00000 -0.07040 -1.18182 D29 0.99360 -0.02452 -0.08917 0.00000 -0.08788 0.90573 D30 -3.09626 0.01014 0.06619 0.00000 0.06579 -3.03047 D31 3.11779 -0.01472 -0.04667 0.00000 -0.04541 3.07238 D32 -0.97208 0.01994 0.10869 0.00000 0.10825 -0.86382 D33 -1.06786 -0.02197 -0.05754 0.00000 -0.05657 -1.12443 D34 1.12547 0.01268 0.09782 0.00000 0.09709 1.22256 D35 -1.03512 0.00352 0.00816 0.00000 0.00609 -1.02903 D36 -3.13694 0.00212 0.01042 0.00000 0.00972 -3.12723 D37 1.04204 0.00120 0.00791 0.00000 0.00902 1.05106 D38 0.00675 -0.00029 0.01194 0.00000 0.01278 0.01953 D39 2.16851 0.02735 0.12051 0.00000 0.12131 2.28981 D40 -2.16849 -0.02976 -0.12372 0.00000 -0.12418 -2.29267 D41 -0.00673 -0.00212 -0.01516 0.00000 -0.01566 -0.02239 D42 -2.16014 -0.02662 -0.13327 0.00000 -0.13715 -2.29729 D43 1.00307 -0.01994 -0.09004 0.00000 -0.09394 0.90913 D44 0.00891 0.00038 -0.01837 0.00000 -0.01447 -0.00556 D45 -3.11107 0.00706 0.02486 0.00000 0.02874 -3.08233 D46 1.12910 0.03261 0.14687 0.00000 0.14984 1.27894 D47 -2.03131 0.02591 0.10924 0.00000 0.11222 -1.91909 D48 -1.02505 0.01078 0.06187 0.00000 0.05888 -0.96617 D49 2.09772 0.00408 0.02423 0.00000 0.02126 2.11898 D50 0.00987 0.00507 0.01795 0.00000 0.01651 0.02638 D51 2.06064 -0.01876 -0.07430 0.00000 -0.07422 1.98642 Item Value Threshold Converged? Maximum Force 0.134125 0.000450 NO RMS Force 0.024774 0.000300 NO Maximum Displacement 0.304385 0.001800 NO RMS Displacement 0.082722 0.001200 NO Predicted change in Energy=-1.324676D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021354 -1.005616 0.010674 2 6 0 1.541103 -1.126746 -0.005860 3 6 0 0.698086 1.281603 -0.024582 4 6 0 -0.392475 0.258191 -0.010025 5 1 0 -0.502903 -1.625778 -0.730797 6 1 0 -1.167012 0.406319 -0.765610 7 1 0 0.281863 2.309985 -0.004289 8 1 0 1.839218 -2.229269 0.089612 9 6 0 1.661069 1.064677 1.120029 10 6 0 2.143124 -0.341154 1.145350 11 6 0 3.529150 -0.499405 1.258900 12 6 0 2.567753 2.020521 1.231801 13 1 0 4.187546 -0.032953 0.558578 14 1 0 3.933758 -1.046878 2.079749 15 1 0 3.612630 1.816101 1.342379 16 1 0 2.235600 3.034345 1.271067 17 8 0 1.456235 1.080383 -1.296249 18 16 0 2.106729 -0.392917 -1.474344 19 8 0 1.450376 -1.128591 -2.620876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524658 0.000000 3 C 2.385494 2.551700 0.000000 4 C 1.329997 2.378401 1.495629 0.000000 5 H 1.099648 2.225427 3.223970 2.020160 0.000000 6 H 2.002097 3.203341 2.189482 1.092134 2.138147 7 H 3.325854 3.660165 1.109605 2.159774 4.078468 8 H 2.192757 1.146100 3.693433 3.343328 2.553978 9 C 2.864516 2.466648 1.511466 2.478808 3.917510 10 C 2.496178 1.518179 2.467836 2.850152 3.488788 11 C 3.757519 2.438341 3.582491 4.190855 4.635198 12 C 4.139179 3.534275 2.370687 3.662088 5.155212 13 H 4.313169 2.918670 3.774185 4.624356 5.118583 14 H 4.426023 3.175050 4.507728 4.978620 5.283773 15 H 4.757393 3.843088 3.263256 4.505214 5.751713 16 H 4.776271 4.407669 2.667351 4.031750 5.763992 17 O 2.849267 2.558071 1.494127 2.397519 3.388401 18 S 2.632388 1.736342 2.624901 2.968871 2.980434 19 O 2.997045 2.616590 3.621563 3.483649 2.763131 6 7 8 9 10 6 H 0.000000 7 H 2.510536 0.000000 8 H 4.088416 4.799896 0.000000 9 C 3.462241 2.171888 3.455948 0.000000 10 C 3.894545 3.437223 2.184473 1.486397 0.000000 11 C 5.193545 4.475846 2.686175 2.440361 1.399645 12 C 4.532523 2.614767 4.460502 1.322198 2.401102 13 H 5.533329 4.589177 3.249366 2.811246 2.149175 14 H 6.018779 5.380343 3.121826 3.247282 2.139514 15 H 5.410738 3.626493 4.591235 2.103014 2.617636 16 H 4.757346 2.443015 5.409121 2.057302 3.379105 17 O 2.759957 2.135470 3.608474 2.424996 2.907574 18 S 3.443612 3.577273 2.426872 3.008981 2.620458 19 O 3.556498 4.476132 2.951175 4.341565 3.909529 11 12 13 14 15 11 C 0.000000 12 C 2.697229 0.000000 13 H 1.068417 2.700687 0.000000 14 H 1.066409 3.463224 1.845647 0.000000 15 H 2.318514 1.070412 2.088989 2.973800 0.000000 16 H 3.763085 1.067571 3.704869 4.493784 1.839950 17 O 3.649863 2.917254 3.484245 4.696885 3.486213 18 S 3.083058 3.655195 2.931237 4.049356 3.883482 19 O 4.446329 5.099859 4.336064 5.316930 5.390172 16 17 18 19 16 H 0.000000 17 O 3.319110 0.000000 18 S 4.393179 1.620332 0.000000 19 O 5.752725 2.575702 1.512134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893268 0.706154 1.568725 2 6 0 -0.393614 -0.609883 0.983085 3 6 0 0.419796 1.454576 -0.276895 4 6 0 -0.464358 1.765589 0.888630 5 1 0 -1.974824 0.748134 1.762888 6 1 0 -1.285906 2.450485 0.667870 7 1 0 0.768527 2.383538 -0.773524 8 1 0 -0.729792 -1.478978 1.650320 9 6 0 1.588939 0.593783 0.143428 10 6 0 1.121809 -0.602412 0.891949 11 6 0 1.657145 -1.824000 0.467516 12 6 0 2.472493 0.400801 -0.821091 13 1 0 1.568676 -2.129929 -0.552334 14 1 0 2.201976 -2.430404 1.155021 15 1 0 2.855482 -0.567528 -1.068965 16 1 0 2.860955 1.253394 -1.332845 17 8 0 -0.403232 0.659661 -1.237701 18 16 0 -1.001082 -0.722494 -0.639624 19 8 0 -2.509448 -0.656718 -0.555615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6505046 1.0989731 0.9802141 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 357.7661299733 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.011298 -0.017777 0.014006 Ang= -2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175445983305 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 1.0051 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 0.032735901 -0.014696583 -0.044453142 2 6 -0.046383772 -0.070832419 0.102347861 3 6 -0.040216621 0.018366628 0.025891199 4 6 0.003781577 0.018005652 -0.042989165 5 1 -0.006427670 -0.025174057 0.022674203 6 1 -0.023981026 0.016492326 0.018674598 7 1 0.004661870 0.002442949 -0.011747863 8 1 -0.001595607 0.010585040 -0.004100984 9 6 0.019005229 -0.034363771 -0.056830221 10 6 0.029032072 0.015377781 -0.045661523 11 6 -0.019372502 -0.018362346 0.017990000 12 6 0.007629974 0.032761352 0.026112954 13 1 0.007535302 0.022215437 0.016469490 14 1 0.006687834 -0.019170656 -0.010906812 15 1 0.008451858 0.006307817 0.014647229 16 1 0.006705022 0.014315147 -0.006778599 17 8 -0.024112200 0.034193007 0.029889931 18 16 0.022506255 -0.026300421 -0.082178610 19 8 0.013356503 0.017837117 0.030949455 ------------------------------------------------------------------- Cartesian Forces: Max 0.102347861 RMS 0.030553695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057091111 RMS 0.014964638 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00249 0.00253 0.00557 Eigenvalues --- 0.00820 0.01536 0.01934 0.02193 0.02295 Eigenvalues --- 0.03503 0.05180 0.05559 0.06742 0.07261 Eigenvalues --- 0.07802 0.08788 0.09729 0.10786 0.11473 Eigenvalues --- 0.12283 0.13320 0.13895 0.15280 0.15887 Eigenvalues --- 0.16000 0.16000 0.16026 0.18620 0.19353 Eigenvalues --- 0.21047 0.25718 0.26836 0.26973 0.28027 Eigenvalues --- 0.28372 0.29030 0.29714 0.29842 0.31429 Eigenvalues --- 0.31453 0.31546 0.31581 0.33864 0.37172 Eigenvalues --- 0.37230 0.37230 0.37233 0.45908 0.52307 Eigenvalues --- 0.64678 RFO step: Lambda=-1.00687742D-01 EMin= 2.32082688D-03 Quartic linear search produced a step of 0.26037. Iteration 1 RMS(Cart)= 0.09467945 RMS(Int)= 0.01232141 Iteration 2 RMS(Cart)= 0.01538581 RMS(Int)= 0.00282592 Iteration 3 RMS(Cart)= 0.00036990 RMS(Int)= 0.00280196 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00280196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88119 -0.00932 -0.00057 -0.02585 -0.02619 2.85500 R2 2.51333 0.04611 -0.06336 0.12269 0.05938 2.57271 R3 2.07803 0.00197 -0.00662 0.00559 -0.00103 2.07700 R4 2.16581 -0.01094 0.00823 -0.02789 -0.01966 2.14616 R5 2.86894 -0.00237 -0.00264 -0.01149 -0.01364 2.85531 R6 3.28121 0.05107 0.06904 0.07558 0.14462 3.42583 R7 2.82633 0.00789 -0.01004 0.02024 0.01003 2.83636 R8 2.09685 0.00030 -0.00374 0.00111 -0.00264 2.09421 R9 2.85626 0.01914 -0.00485 0.04626 0.04219 2.89845 R10 2.82349 -0.01615 -0.01061 -0.04190 -0.05357 2.76992 R11 2.06383 0.00632 -0.00908 0.01660 0.00752 2.07135 R12 2.80888 0.02515 -0.01201 0.05234 0.04209 2.85097 R13 2.49859 0.05709 -0.07144 0.16315 0.09171 2.59030 R14 2.64495 -0.00146 -0.04604 0.00213 -0.04391 2.60104 R15 2.01902 0.00355 -0.00052 0.00781 0.00729 2.02631 R16 2.01522 0.00398 -0.00118 0.00880 0.00762 2.02284 R17 2.02279 0.00856 0.00014 0.01871 0.01885 2.04163 R18 2.01742 0.01126 -0.00080 0.02468 0.02388 2.04130 R19 3.06198 0.04544 0.03202 0.06845 0.09857 3.16055 R20 2.85752 -0.03794 -0.05178 -0.07556 -0.12735 2.73017 A1 1.96652 0.00332 0.00827 0.01338 0.01958 1.98610 A2 2.00766 0.00346 0.01638 0.02974 0.03789 2.04555 A3 1.95742 0.01074 0.00514 0.07270 0.07091 2.02833 A4 1.91219 -0.00230 -0.00041 -0.00324 -0.00435 1.90783 A5 1.92403 0.01383 0.00361 0.05184 0.05472 1.97875 A6 1.87581 -0.00785 -0.00482 -0.04112 -0.04415 1.83166 A7 1.90866 -0.00050 -0.00220 0.00251 -0.00020 1.90845 A8 1.97390 0.00837 0.00974 0.03885 0.04759 2.02149 A9 1.86862 -0.01126 -0.00598 -0.04830 -0.05265 1.81597 A10 1.93958 0.00033 0.00363 0.00772 0.00960 1.94919 A11 1.93798 0.00723 0.00617 0.03778 0.04394 1.98192 A12 1.86097 -0.00303 -0.00741 -0.02888 -0.03537 1.82560 A13 1.93709 0.00292 0.00320 0.01457 0.01564 1.95273 A14 1.90786 -0.00073 -0.00161 0.00939 0.00751 1.91538 A15 1.87750 -0.00734 -0.00457 -0.04448 -0.04779 1.82971 A16 2.00809 -0.00266 0.01545 -0.00576 0.00746 2.01554 A17 1.93940 0.01437 0.00172 0.07758 0.07188 2.01128 A18 2.00158 0.00313 0.01531 0.03364 0.04222 2.04380 A19 1.93399 0.00010 0.00235 0.00613 0.00431 1.93831 A20 1.97922 0.01317 0.01119 0.07753 0.07844 2.05765 A21 2.04868 0.00594 0.02101 0.04205 0.05287 2.10155 A22 1.92612 0.00600 0.00128 0.02224 0.02209 1.94821 A23 1.97762 0.01603 0.01116 0.08385 0.08793 2.06555 A24 2.01471 -0.00325 0.01529 0.01277 0.01846 2.03317 A25 2.10331 0.00235 0.00152 0.00860 0.00974 2.11305 A26 2.09003 0.00560 -0.00078 0.02198 0.02081 2.11084 A27 2.08848 -0.00818 -0.00105 -0.03253 -0.03396 2.05452 A28 2.14130 0.00423 0.00811 0.01458 0.02246 2.16376 A29 2.06722 0.00814 -0.00475 0.03318 0.02820 2.09541 A30 2.07290 -0.01255 -0.00377 -0.04917 -0.05317 2.01973 A31 2.00392 0.00956 0.01507 0.02497 0.03957 2.04349 A32 1.73204 -0.01085 -0.03206 -0.00153 -0.03411 1.69793 A33 1.86946 -0.00219 -0.00748 -0.01366 -0.02166 1.84780 A34 1.92992 0.00318 0.00328 0.00189 0.00293 1.93284 D1 3.07060 -0.00534 -0.01266 -0.01972 -0.03345 3.03715 D2 0.96936 -0.01195 -0.01195 -0.05333 -0.06615 0.90320 D3 -1.06145 -0.00146 -0.00401 -0.00011 -0.00575 -1.06720 D4 -0.93936 0.01672 0.01490 0.12674 0.14207 -0.79729 D5 -3.04060 0.01012 0.01561 0.09313 0.10937 -2.93124 D6 1.21177 0.02060 0.02355 0.14635 0.16977 1.38155 D7 -0.01479 0.00229 -0.00282 0.00361 0.00011 -0.01468 D8 2.29658 0.01851 0.03255 0.12369 0.15831 2.45489 D9 -2.31328 -0.01558 -0.03592 -0.11793 -0.15728 -2.47056 D10 -0.00191 0.00064 -0.00055 0.00214 0.00092 -0.00099 D11 -0.94034 0.00928 0.01706 0.04260 0.06045 -0.87989 D12 3.05299 -0.00552 -0.01310 -0.06813 -0.08241 2.97058 D13 -3.04370 0.00380 0.01669 0.01261 0.03020 -3.01350 D14 0.94963 -0.01100 -0.01347 -0.09813 -0.11266 0.83697 D15 1.09496 0.00087 0.00984 -0.00628 0.00503 1.09999 D16 -1.19490 -0.01393 -0.02032 -0.11701 -0.13783 -1.33273 D17 0.98334 0.00356 -0.00921 0.01242 0.00536 0.98870 D18 -1.02381 0.00530 0.00544 0.01540 0.02194 -1.00187 D19 3.09613 0.00051 -0.00690 0.00435 -0.00212 3.09401 D20 1.08898 0.00225 0.00776 0.00733 0.01445 1.10343 D21 -1.08357 -0.00264 -0.00762 -0.00156 -0.01069 -1.09426 D22 -3.09072 -0.00091 0.00704 0.00142 0.00588 -3.08484 D23 -3.10559 0.00437 0.00638 0.01097 0.01756 -3.08803 D24 0.89583 -0.01762 -0.02274 -0.13333 -0.15736 0.73847 D25 -0.94036 0.01363 0.01720 0.06288 0.08029 -0.86007 D26 3.06106 -0.00836 -0.01192 -0.08142 -0.09464 2.96643 D27 1.09994 0.00692 0.01079 0.01289 0.02468 1.12462 D28 -1.18182 -0.01507 -0.01833 -0.13140 -0.15024 -1.33206 D29 0.90573 -0.01202 -0.02288 -0.05645 -0.07946 0.82627 D30 -3.03047 0.00930 0.01713 0.08478 0.10143 -2.92904 D31 3.07238 -0.00425 -0.01182 -0.00854 -0.02000 3.05238 D32 -0.86382 0.01707 0.02819 0.13269 0.16090 -0.70292 D33 -1.12443 -0.00800 -0.01473 -0.01623 -0.03154 -1.15597 D34 1.22256 0.01332 0.02528 0.12500 0.14936 1.37191 D35 -1.02903 -0.00283 0.00159 -0.00468 -0.00465 -1.03368 D36 -3.12723 -0.00106 0.00253 -0.00233 0.00022 -3.12701 D37 1.05106 0.00021 0.00235 0.00115 0.00528 1.05633 D38 0.01953 -0.00099 0.00333 0.00196 0.00552 0.02505 D39 2.28981 0.02445 0.03158 0.15288 0.18216 2.47197 D40 -2.29267 -0.02671 -0.03233 -0.16232 -0.19259 -2.48525 D41 -0.02239 -0.00127 -0.00408 -0.01139 -0.01594 -0.03833 D42 -2.29729 -0.02138 -0.03571 -0.16252 -0.20295 -2.50024 D43 0.90913 -0.01762 -0.02446 -0.13490 -0.16410 0.74503 D44 -0.00556 -0.00102 -0.00377 -0.02686 -0.02589 -0.03146 D45 -3.08233 0.00274 0.00748 0.00076 0.01297 -3.06937 D46 1.27894 0.03458 0.03901 0.27929 0.32141 1.60035 D47 -1.91909 0.02960 0.02922 0.23822 0.27058 -1.64851 D48 -0.96617 0.01366 0.01533 0.15529 0.16748 -0.79869 D49 2.11898 0.00867 0.00554 0.11422 0.11665 2.23563 D50 0.02638 0.00045 0.00430 -0.00266 0.00148 0.02787 D51 1.98642 -0.00608 -0.01932 -0.01804 -0.03741 1.94901 Item Value Threshold Converged? Maximum Force 0.057091 0.000450 NO RMS Force 0.014965 0.000300 NO Maximum Displacement 0.386582 0.001800 NO RMS Displacement 0.098143 0.001200 NO Predicted change in Energy=-9.294381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033296 -1.036195 -0.034433 2 6 0 1.537814 -1.173705 -0.028890 3 6 0 0.678334 1.297692 -0.072410 4 6 0 -0.400247 0.253927 -0.067516 5 1 0 -0.534676 -1.754977 -0.641713 6 1 0 -1.275042 0.436870 -0.702125 7 1 0 0.256739 2.322200 -0.044710 8 1 0 1.814577 -2.266272 0.110773 9 6 0 1.740224 1.086917 1.014093 10 6 0 2.211468 -0.346019 1.040753 11 6 0 3.552905 -0.546941 1.274584 12 6 0 2.617895 2.110645 1.260205 13 1 0 4.296567 0.032001 0.763149 14 1 0 3.883678 -1.216098 2.041826 15 1 0 3.659346 1.966399 1.508819 16 1 0 2.261779 3.129445 1.305802 17 8 0 1.388957 1.088725 -1.337263 18 16 0 2.082540 -0.413391 -1.581852 19 8 0 1.397050 -1.128405 -2.633587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510800 0.000000 3 C 2.421682 2.616945 0.000000 4 C 1.361422 2.407427 1.500935 0.000000 5 H 1.099103 2.238000 3.333810 2.093674 0.000000 6 H 2.080260 3.310491 2.225586 1.096112 2.314300 7 H 3.365836 3.723272 1.108209 2.170231 4.195965 8 H 2.169594 1.135697 3.745189 3.359857 2.519255 9 C 2.919010 2.497838 1.533794 2.538772 3.999153 10 C 2.525233 1.510963 2.508269 2.899870 3.515275 11 C 3.786891 2.480417 3.671542 4.250886 4.673314 12 C 4.273037 3.689891 2.489709 3.784101 5.338448 13 H 4.466840 3.113160 3.923230 4.774862 5.339273 14 H 4.378203 3.129335 4.589484 4.996229 5.197463 15 H 4.954335 4.089706 3.440041 4.679496 6.005268 16 H 4.910694 4.563181 2.786051 4.152226 5.955715 17 O 2.837334 2.617744 1.465778 2.347422 3.502969 18 S 2.642308 1.812869 2.679182 2.983749 3.087642 19 O 2.936652 2.608891 3.600295 3.424301 2.844594 6 7 8 9 10 6 H 0.000000 7 H 2.516548 0.000000 8 H 4.184916 4.848207 0.000000 9 C 3.529843 2.201752 3.473528 0.000000 10 C 3.975712 3.481176 2.170198 1.508671 0.000000 11 C 5.308892 4.564780 2.707830 2.454213 1.376409 12 C 4.669820 2.706033 4.596077 1.370728 2.499708 13 H 5.775272 4.713582 3.444986 2.776816 2.137195 14 H 6.072393 5.479769 3.018777 3.309760 2.134355 15 H 5.619245 3.757363 4.824232 2.168241 2.768161 16 H 4.877584 2.548668 5.544533 2.128152 3.485918 17 O 2.815174 2.115200 3.678854 2.377449 2.896544 18 S 3.573545 3.630402 2.523877 3.017786 2.626636 19 O 3.649754 4.461981 3.000097 4.281471 3.843979 11 12 13 14 15 11 C 0.000000 12 C 2.817306 0.000000 13 H 1.072275 2.717676 0.000000 14 H 1.070440 3.644223 1.833915 0.000000 15 H 2.526475 1.080387 2.168864 3.234611 0.000000 16 H 3.896639 1.080208 3.745529 4.696385 1.829504 17 O 3.765610 3.049828 3.739330 4.791042 3.745018 18 S 3.215437 3.838574 3.255659 4.125467 4.207370 19 O 4.501068 5.209945 4.614277 5.296272 5.644052 16 17 18 19 16 H 0.000000 17 O 3.451398 0.000000 18 S 4.574096 1.672493 0.000000 19 O 5.864796 2.568304 1.444745 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953370 0.523882 1.608460 2 6 0 -0.409951 -0.725963 0.956465 3 6 0 0.393273 1.506265 -0.148248 4 6 0 -0.536080 1.677373 1.017870 5 1 0 -1.999754 0.501198 1.944012 6 1 0 -1.295611 2.463815 0.939870 7 1 0 0.735697 2.482496 -0.545545 8 1 0 -0.712536 -1.631974 1.570790 9 6 0 1.567450 0.561615 0.137181 10 6 0 1.091956 -0.711703 0.791899 11 6 0 1.717658 -1.873733 0.401152 12 6 0 2.602368 0.535285 -0.761232 13 1 0 1.894502 -2.085547 -0.635011 14 1 0 2.129302 -2.547166 1.124257 15 1 0 3.146122 -0.358828 -1.029802 16 1 0 2.982355 1.457454 -1.176037 17 8 0 -0.408349 0.813218 -1.160963 18 16 0 -1.039291 -0.678239 -0.742989 19 8 0 -2.478056 -0.611686 -0.629786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6131610 1.0607585 0.9458238 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 354.5847465472 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998922 -0.045290 0.008189 -0.006102 Ang= -5.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.930875572046E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0027 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 0.012083618 0.023509997 -0.037424841 2 6 -0.030690390 -0.042001415 0.074235087 3 6 -0.017729589 0.002365820 0.030577141 4 6 0.011062856 -0.019707749 -0.030592115 5 1 -0.001489144 -0.011972689 0.021781023 6 1 -0.009948549 0.009808005 0.020305717 7 1 0.005096318 0.001383781 -0.009140196 8 1 0.000846269 0.009686638 -0.007671294 9 6 0.046654127 0.008640757 -0.042685118 10 6 0.019862734 0.031412815 -0.039003303 11 6 -0.017755145 -0.011384103 0.013400765 12 6 -0.034024826 -0.019725384 0.010520546 13 1 0.003658470 0.016235238 0.018341889 14 1 0.006165143 -0.016616314 -0.013528176 15 1 -0.003037810 0.000359068 0.007851547 16 1 0.004347858 0.002398976 -0.006297501 17 8 -0.006403932 0.018054753 0.011150385 18 16 0.017553935 0.004003045 -0.010863545 19 8 -0.006251943 -0.006451239 -0.010958010 ------------------------------------------------------------------- Cartesian Forces: Max 0.074235087 RMS 0.021418107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031451193 RMS 0.008290988 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.24D-02 DEPred=-9.29D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 8.80D-01 DXNew= 8.4853D-01 2.6411D+00 Trust test= 8.86D-01 RLast= 8.80D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00249 0.00274 0.00281 0.00549 Eigenvalues --- 0.00742 0.01205 0.01635 0.01678 0.01849 Eigenvalues --- 0.03409 0.04841 0.05436 0.06851 0.07065 Eigenvalues --- 0.07669 0.09214 0.10657 0.11109 0.11934 Eigenvalues --- 0.12484 0.13984 0.14915 0.15580 0.15789 Eigenvalues --- 0.16000 0.16006 0.16067 0.19947 0.20254 Eigenvalues --- 0.21186 0.24402 0.26803 0.27337 0.28144 Eigenvalues --- 0.28515 0.29020 0.29797 0.29902 0.31305 Eigenvalues --- 0.31453 0.31537 0.31580 0.33865 0.37224 Eigenvalues --- 0.37230 0.37230 0.37347 0.46742 0.60217 Eigenvalues --- 0.65134 RFO step: Lambda=-9.02146447D-02 EMin= 2.32633841D-03 Quartic linear search produced a step of 1.20777. Iteration 1 RMS(Cart)= 0.09703490 RMS(Int)= 0.06880768 Iteration 2 RMS(Cart)= 0.05516280 RMS(Int)= 0.02431831 Iteration 3 RMS(Cart)= 0.02709502 RMS(Int)= 0.00892309 Iteration 4 RMS(Cart)= 0.00162049 RMS(Int)= 0.00877792 Iteration 5 RMS(Cart)= 0.00000487 RMS(Int)= 0.00877792 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00877792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85500 -0.00938 -0.03163 -0.01766 -0.04696 2.80804 R2 2.57271 -0.00574 0.07172 -0.09065 -0.01696 2.55576 R3 2.07700 -0.00344 -0.00124 -0.01411 -0.01535 2.06165 R4 2.14616 -0.01006 -0.02374 -0.01919 -0.04293 2.10323 R5 2.85531 -0.00833 -0.01647 -0.02724 -0.04124 2.81406 R6 3.42583 0.02209 0.17466 -0.04985 0.12291 3.54873 R7 2.83636 0.00121 0.01211 -0.00934 0.00216 2.83851 R8 2.09421 -0.00089 -0.00319 -0.00222 -0.00541 2.08880 R9 2.89845 -0.00553 0.05096 -0.06625 -0.01374 2.88471 R10 2.76992 -0.00663 -0.06470 0.01884 -0.04816 2.72176 R11 2.07135 -0.00218 0.00908 -0.01764 -0.00856 2.06279 R12 2.85097 -0.00573 0.05084 -0.07723 -0.02110 2.82987 R13 2.59030 -0.03145 0.11076 -0.21923 -0.10846 2.48184 R14 2.60104 -0.00292 -0.05303 0.02016 -0.03288 2.56816 R15 2.02631 0.00255 0.00881 0.00223 0.01104 2.03735 R16 2.02284 0.00260 0.00920 0.00178 0.01098 2.03381 R17 2.04163 -0.00117 0.02277 -0.02117 0.00159 2.04323 R18 2.04130 0.00056 0.02884 -0.02003 0.00881 2.05011 R19 3.16055 0.01680 0.11905 -0.03494 0.07696 3.23751 R20 2.73017 0.01414 -0.15381 0.14919 -0.00462 2.72556 A1 1.98610 0.00441 0.02365 0.01560 0.03399 2.02009 A2 2.04555 0.00048 0.04576 0.01398 0.02861 2.07416 A3 2.02833 0.00508 0.08564 0.03073 0.09027 2.11860 A4 1.90783 0.00110 -0.00526 0.02236 0.01312 1.92096 A5 1.97875 0.00455 0.06609 -0.01270 0.05204 2.03078 A6 1.83166 -0.00324 -0.05332 -0.00448 -0.05198 1.77968 A7 1.90845 0.00073 -0.00025 0.01641 0.01362 1.92207 A8 2.02149 0.00156 0.05748 -0.01894 0.03564 2.05714 A9 1.81597 -0.00476 -0.06359 -0.00621 -0.06565 1.75032 A10 1.94919 0.00220 0.01160 0.01675 0.02436 1.97355 A11 1.98192 -0.00057 0.05307 -0.02622 0.02764 2.00956 A12 1.82560 0.00229 -0.04272 0.02447 -0.01464 1.81096 A13 1.95273 0.00109 0.01890 -0.00149 0.01274 1.96547 A14 1.91538 -0.00364 0.00908 -0.01657 -0.00991 1.90547 A15 1.82971 -0.00179 -0.05771 0.00361 -0.05173 1.77798 A16 2.01554 -0.00065 0.00901 0.00024 0.00394 2.01949 A17 2.01128 0.00855 0.08682 0.03679 0.10023 2.11152 A18 2.04380 0.00028 0.05099 0.01237 0.03793 2.08172 A19 1.93831 0.00416 0.00521 0.02610 0.02419 1.96250 A20 2.05765 0.00329 0.09473 0.00333 0.06779 2.12544 A21 2.10155 0.00074 0.06385 0.00410 0.03782 2.13937 A22 1.94821 0.00011 0.02668 -0.00711 0.01460 1.96280 A23 2.06555 0.01117 0.10620 0.03648 0.11900 2.18456 A24 2.03317 -0.00119 0.02230 0.02665 0.01613 2.04930 A25 2.11305 0.00091 0.01177 -0.00226 0.00868 2.12174 A26 2.11084 0.00515 0.02514 0.01560 0.03991 2.15075 A27 2.05452 -0.00621 -0.04102 -0.01363 -0.05549 1.99902 A28 2.16376 -0.00186 0.02713 -0.02909 -0.00222 2.16154 A29 2.09541 0.00465 0.03406 0.00703 0.04083 2.13624 A30 2.01973 -0.00282 -0.06422 0.02347 -0.04100 1.97872 A31 2.04349 -0.00177 0.04779 -0.04180 0.00516 2.04865 A32 1.69793 -0.00495 -0.04120 0.02940 -0.01620 1.68173 A33 1.84780 0.00309 -0.02616 0.03205 0.00656 1.85436 A34 1.93284 0.00097 0.00353 -0.00074 0.00219 1.93504 D1 3.03715 -0.00237 -0.04040 0.01424 -0.02778 3.00937 D2 0.90320 -0.00724 -0.07990 -0.01455 -0.09539 0.80781 D3 -1.06720 -0.00185 -0.00694 0.00143 -0.00964 -1.07683 D4 -0.79729 0.01292 0.17159 0.10643 0.27685 -0.52044 D5 -2.93124 0.00805 0.13209 0.07764 0.20924 -2.72200 D6 1.38155 0.01344 0.20505 0.09362 0.29500 1.67654 D7 -0.01468 0.00226 0.00013 0.01213 0.01110 -0.00358 D8 2.45489 0.01347 0.19120 0.08407 0.28574 2.74063 D9 -2.47056 -0.01096 -0.18996 -0.07222 -0.27569 -2.74625 D10 -0.00099 0.00025 0.00111 -0.00028 -0.00105 -0.00204 D11 -0.87989 0.00769 0.07301 0.02315 0.09672 -0.78318 D12 2.97058 -0.00429 -0.09954 -0.05761 -0.16282 2.80776 D13 -3.01350 0.00261 0.03648 -0.00894 0.02932 -2.98418 D14 0.83697 -0.00937 -0.13606 -0.08970 -0.23021 0.60676 D15 1.09999 0.00318 0.00608 0.00841 0.01876 1.11875 D16 -1.33273 -0.00879 -0.16646 -0.07235 -0.24077 -1.57350 D17 0.98870 0.00084 0.00648 -0.00281 0.00829 0.99699 D18 -1.00187 0.00079 0.02649 -0.02140 0.01020 -0.99167 D19 3.09401 0.00082 -0.00256 0.01085 0.00749 3.10151 D20 1.10343 0.00078 0.01745 -0.00774 0.00941 1.11284 D21 -1.09426 -0.00073 -0.01291 0.01619 -0.00277 -1.09704 D22 -3.08484 -0.00077 0.00710 -0.00240 -0.00086 -3.08570 D23 -3.08803 0.00314 0.02121 -0.00102 0.01979 -3.06824 D24 0.73847 -0.01155 -0.19005 -0.08388 -0.27491 0.46356 D25 -0.86007 0.00604 0.09697 -0.01070 0.08561 -0.77447 D26 2.96643 -0.00865 -0.11430 -0.09355 -0.20910 2.75733 D27 1.12462 0.00499 0.02981 -0.00443 0.02807 1.15269 D28 -1.33206 -0.00970 -0.18146 -0.08728 -0.26664 -1.59870 D29 0.82627 -0.00505 -0.09597 0.01866 -0.07748 0.74879 D30 -2.92904 0.00706 0.12251 0.06908 0.19153 -2.73751 D31 3.05238 -0.00156 -0.02415 0.01838 -0.00598 3.04640 D32 -0.70292 0.01054 0.19433 0.06880 0.26303 -0.43990 D33 -1.15597 -0.00644 -0.03809 -0.00006 -0.04197 -1.19794 D34 1.37191 0.00567 0.18039 0.05035 0.22703 1.59895 D35 -1.03368 0.00143 -0.00562 0.02373 0.01427 -1.01941 D36 -3.12701 -0.00060 0.00026 -0.00139 -0.00118 -3.12819 D37 1.05633 0.00101 0.00637 0.00686 0.01681 1.07315 D38 0.02505 -0.00263 0.00666 -0.02235 -0.01462 0.01043 D39 2.47197 0.01452 0.22001 0.06146 0.26851 2.74048 D40 -2.48525 -0.01615 -0.23260 -0.07420 -0.29804 -2.78329 D41 -0.03833 0.00100 -0.01926 0.00960 -0.01491 -0.05324 D42 -2.50024 -0.01425 -0.24512 -0.08740 -0.34058 -2.84083 D43 0.74503 -0.01371 -0.19819 -0.10579 -0.31207 0.43297 D44 -0.03146 0.00037 -0.03127 -0.02428 -0.04747 -0.07893 D45 -3.06937 0.00091 0.01566 -0.04267 -0.01895 -3.08832 D46 1.60035 0.02759 0.38819 0.27665 0.67265 2.27300 D47 -1.64851 0.02556 0.32680 0.27259 0.60731 -1.04119 D48 -0.79869 0.01419 0.20227 0.20499 0.39935 -0.39935 D49 2.23563 0.01216 0.14088 0.20094 0.33401 2.56964 D50 0.02787 -0.00163 0.00179 -0.01904 -0.01714 0.01072 D51 1.94901 -0.00018 -0.04518 0.02937 -0.01659 1.93241 Item Value Threshold Converged? Maximum Force 0.031451 0.000450 NO RMS Force 0.008291 0.000300 NO Maximum Displacement 0.944323 0.001800 NO RMS Displacement 0.153848 0.001200 NO Predicted change in Energy=-9.136907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074782 -1.017995 -0.071568 2 6 0 1.550479 -1.191961 -0.061862 3 6 0 0.701576 1.316182 -0.152513 4 6 0 -0.365749 0.259770 -0.120235 5 1 0 -0.550760 -1.847726 -0.403957 6 1 0 -1.362614 0.496482 -0.496767 7 1 0 0.295435 2.343609 -0.117354 8 1 0 1.807860 -2.259982 0.116502 9 6 0 1.852028 1.105902 0.828564 10 6 0 2.313016 -0.318211 0.872286 11 6 0 3.579455 -0.552954 1.305805 12 6 0 2.598247 2.103775 1.243591 13 1 0 4.341018 0.208961 1.262863 14 1 0 3.861898 -1.436943 1.850875 15 1 0 3.565332 1.978903 1.710723 16 1 0 2.243597 3.128970 1.255704 17 8 0 1.351777 1.107644 -1.420659 18 16 0 2.042838 -0.433504 -1.707725 19 8 0 1.302989 -1.148103 -2.718767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485948 0.000000 3 C 2.418224 2.649460 0.000000 4 C 1.352450 2.404758 1.502075 0.000000 5 H 1.090980 2.227614 3.412020 2.134541 0.000000 6 H 2.130855 3.395011 2.247510 1.091581 2.482545 7 H 3.369149 3.752129 1.105348 2.186220 4.285496 8 H 2.140435 1.112981 3.753023 3.336131 2.450290 9 C 2.912006 2.482734 1.526522 2.556305 4.002052 10 C 2.527895 1.489139 2.513602 2.914609 3.488471 11 C 3.794227 2.528950 3.728613 4.273026 4.653859 12 C 4.224093 3.696471 2.483298 3.747752 5.314604 13 H 4.635396 3.391841 4.058912 4.906037 5.562171 14 H 4.267734 3.010188 4.645524 4.963578 4.972380 15 H 4.933751 4.154043 3.480222 4.664893 6.004763 16 H 4.864435 4.570212 2.765340 4.115119 5.943939 17 O 2.822960 2.678432 1.440292 2.315142 3.658899 18 S 2.625240 1.877908 2.697975 2.966824 3.229023 19 O 2.921144 2.668767 3.608332 3.393989 3.046999 6 7 8 9 10 6 H 0.000000 7 H 2.510968 0.000000 8 H 4.245715 4.851306 0.000000 9 C 3.530130 2.202195 3.440662 0.000000 10 C 4.006032 3.483577 2.144031 1.497505 0.000000 11 C 5.364199 4.604373 2.732570 2.442042 1.359011 12 C 4.615263 2.685635 4.575742 1.313331 2.466828 13 H 5.975817 4.777914 3.718429 2.681080 2.131490 14 H 6.045252 5.557531 2.811497 3.398640 2.146679 15 H 5.599575 3.763922 4.857818 2.115596 2.747363 16 H 4.796447 2.509465 5.525256 2.104419 3.469133 17 O 2.931725 2.083763 3.729850 2.304183 2.866119 18 S 3.732077 3.646239 2.592111 2.973036 2.596680 19 O 3.840232 4.469292 3.087056 4.238578 3.821588 11 12 13 14 15 11 C 0.000000 12 C 2.832816 0.000000 13 H 1.078117 2.574479 0.000000 14 H 1.076248 3.808187 1.812267 0.000000 15 H 2.564071 1.081231 1.983674 3.431559 0.000000 16 H 3.917090 1.084872 3.595230 4.880644 1.810160 17 O 3.892781 3.105509 4.116368 4.845468 3.932489 18 S 3.384793 3.931479 3.810352 4.120619 4.452357 19 O 4.661940 5.287030 5.188894 5.245290 5.875096 16 17 18 19 16 H 0.000000 17 O 3.470449 0.000000 18 S 4.638258 1.713217 0.000000 19 O 5.913926 2.603049 1.442302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905599 0.346872 1.637642 2 6 0 -0.364633 -0.835054 0.917608 3 6 0 0.364607 1.519868 -0.053057 4 6 0 -0.539391 1.552438 1.146092 5 1 0 -1.807934 0.228906 2.239401 6 1 0 -1.140364 2.443372 1.337447 7 1 0 0.695791 2.524613 -0.373369 8 1 0 -0.608745 -1.766666 1.475490 9 6 0 1.515994 0.521008 0.029741 10 6 0 1.087118 -0.800796 0.587791 11 6 0 1.845761 -1.885646 0.280424 12 6 0 2.610645 0.666854 -0.681109 13 1 0 2.478901 -1.902708 -0.592031 14 1 0 1.984458 -2.717069 0.949609 15 1 0 3.321764 -0.127361 -0.861639 16 1 0 2.944118 1.633638 -1.043149 17 8 0 -0.456231 0.940914 -1.085277 18 16 0 -1.102884 -0.618891 -0.795518 19 8 0 -2.532375 -0.556882 -0.614005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6225081 1.0375706 0.9225788 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 353.7370870286 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998951 -0.044279 -0.009490 -0.006864 Ang= -5.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121090504614E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0004 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 -0.004652445 0.013934215 -0.017669425 2 6 -0.008257060 -0.020324764 0.032316399 3 6 -0.010116227 -0.004048236 0.016604673 4 6 -0.000901184 -0.012066617 -0.010614214 5 1 0.000773469 -0.003219060 0.012395623 6 1 0.000291558 0.004345618 0.012719982 7 1 0.002112668 0.001752862 -0.006690943 8 1 0.003593428 0.000765291 -0.008940020 9 6 -0.006157187 -0.026997578 -0.027924106 10 6 0.024863880 0.020157664 -0.013460160 11 6 -0.021001769 -0.008593915 0.007976392 12 6 0.004584506 0.028750505 0.023170391 13 1 -0.000807260 0.003535543 0.012328269 14 1 0.005248710 -0.007093499 -0.013861726 15 1 0.000794414 0.001495939 0.002547663 16 1 0.003895719 0.001610998 -0.003958579 17 8 0.005848775 0.004349740 -0.012937086 18 16 0.005375151 0.007121271 0.005473942 19 8 -0.005489143 -0.005475976 -0.009477076 ------------------------------------------------------------------- Cartesian Forces: Max 0.032316399 RMS 0.012475591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036351331 RMS 0.005870436 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.10D-02 DEPred=-9.14D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.57D+00 DXNew= 1.4270D+00 4.7140D+00 Trust test= 8.86D-01 RLast= 1.57D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00289 0.00318 0.00337 0.00510 Eigenvalues --- 0.00565 0.00686 0.00987 0.01173 0.01549 Eigenvalues --- 0.03378 0.04525 0.05040 0.05881 0.07102 Eigenvalues --- 0.08063 0.09342 0.10721 0.12360 0.13063 Eigenvalues --- 0.13701 0.14764 0.15081 0.15469 0.16002 Eigenvalues --- 0.16006 0.16072 0.17936 0.20875 0.21732 Eigenvalues --- 0.22680 0.24103 0.26966 0.27554 0.28303 Eigenvalues --- 0.28934 0.29233 0.29855 0.31191 0.31352 Eigenvalues --- 0.31466 0.31578 0.32359 0.33764 0.37223 Eigenvalues --- 0.37230 0.37238 0.37362 0.46015 0.62839 Eigenvalues --- 0.67231 RFO step: Lambda=-3.73002305D-02 EMin= 2.37718933D-03 Quartic linear search produced a step of 0.68489. Iteration 1 RMS(Cart)= 0.11599604 RMS(Int)= 0.07086842 Iteration 2 RMS(Cart)= 0.04893666 RMS(Int)= 0.03109207 Iteration 3 RMS(Cart)= 0.03487369 RMS(Int)= 0.00711419 Iteration 4 RMS(Cart)= 0.00283916 RMS(Int)= 0.00657910 Iteration 5 RMS(Cart)= 0.00001874 RMS(Int)= 0.00657908 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00657908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80804 0.00295 -0.03216 0.03945 0.00958 2.81762 R2 2.55576 -0.00776 -0.01161 -0.07035 -0.07924 2.47652 R3 2.06165 -0.00177 -0.01051 -0.00346 -0.01397 2.04768 R4 2.10323 -0.00134 -0.02940 0.02048 -0.00892 2.09430 R5 2.81406 0.00211 -0.02825 0.03035 0.00409 2.81816 R6 3.54873 0.00713 0.08418 -0.04577 0.03688 3.58561 R7 2.83851 0.00136 0.00148 -0.00343 -0.00185 2.83666 R8 2.08880 0.00064 -0.00370 0.00398 0.00028 2.08908 R9 2.88471 0.00301 -0.00941 0.00465 -0.00442 2.88028 R10 2.72176 0.01230 -0.03299 0.07748 0.04279 2.76455 R11 2.06279 -0.00371 -0.00587 -0.01733 -0.02320 2.03959 R12 2.82987 0.00379 -0.01445 0.00981 -0.00161 2.82826 R13 2.48184 0.03635 -0.07429 0.15085 0.07657 2.55840 R14 2.56816 -0.01128 -0.02252 -0.04596 -0.06848 2.49968 R15 2.03735 0.00144 0.00756 -0.00162 0.00594 2.04328 R16 2.03381 0.00018 0.00752 -0.00634 0.00118 2.03499 R17 2.04323 0.00164 0.00109 0.00029 0.00139 2.04462 R18 2.05011 0.00020 0.00604 -0.00940 -0.00336 2.04675 R19 3.23751 0.00279 0.05271 -0.04072 0.00629 3.24380 R20 2.72556 0.01217 -0.00316 0.05310 0.04994 2.77549 A1 2.02009 0.00222 0.02328 0.00081 0.01998 2.04007 A2 2.07416 -0.00157 0.01960 0.00644 0.00060 2.07475 A3 2.11860 0.00144 0.06183 -0.00158 0.03654 2.15514 A4 1.92096 0.00186 0.00899 0.02153 0.02761 1.94857 A5 2.03078 -0.00120 0.03564 -0.05078 -0.01429 2.01650 A6 1.77968 -0.00045 -0.03560 0.02765 -0.00455 1.77513 A7 1.92207 0.00071 0.00933 0.01564 0.02255 1.94463 A8 2.05714 -0.00198 0.02441 -0.05558 -0.03353 2.02360 A9 1.75032 0.00062 -0.04496 0.03553 -0.00694 1.74338 A10 1.97355 0.00007 0.01669 -0.00899 0.00571 1.97926 A11 2.00956 -0.00101 0.01893 -0.04213 -0.02214 1.98742 A12 1.81096 0.00280 -0.01003 0.04157 0.03421 1.84518 A13 1.96547 -0.00085 0.00873 -0.00802 -0.00154 1.96393 A14 1.90547 -0.00281 -0.00678 -0.02314 -0.03234 1.87313 A15 1.77798 0.00217 -0.03543 0.05284 0.01903 1.79701 A16 2.01949 0.00042 0.00270 0.00377 0.00350 2.02298 A17 2.11152 0.00324 0.06865 -0.00086 0.04811 2.15963 A18 2.08172 -0.00205 0.02598 -0.00307 0.00148 2.08320 A19 1.96250 -0.00131 0.01657 -0.01975 -0.00630 1.95620 A20 2.12544 -0.00415 0.04643 -0.03020 -0.00392 2.12152 A21 2.13937 0.00679 0.02590 0.04606 0.05285 2.19222 A22 1.96280 -0.00055 0.01000 -0.00511 0.00065 1.96346 A23 2.18456 -0.00791 0.08150 -0.07395 -0.01483 2.16973 A24 2.04930 0.01060 0.01105 0.08996 0.07863 2.12792 A25 2.12174 0.00178 0.00595 0.01182 0.01595 2.13768 A26 2.15075 0.00131 0.02734 -0.00826 0.01726 2.16801 A27 1.99902 -0.00260 -0.03801 0.01653 -0.02330 1.97573 A28 2.16154 0.00087 -0.00152 0.00805 0.00494 2.16648 A29 2.13624 0.00227 0.02796 -0.00652 0.01985 2.15609 A30 1.97872 -0.00279 -0.02808 0.01135 -0.01833 1.96040 A31 2.04865 -0.00550 0.00353 -0.03642 -0.03288 2.01577 A32 1.68173 0.00214 -0.01109 0.02625 0.01271 1.69444 A33 1.85436 0.00167 0.00449 0.01268 0.01758 1.87193 A34 1.93504 -0.00142 0.00150 -0.00491 -0.00305 1.93198 D1 3.00937 0.00137 -0.01903 0.04527 0.02737 3.03674 D2 0.80781 -0.00028 -0.06533 0.04605 -0.01701 0.79080 D3 -1.07683 -0.00028 -0.00660 0.00729 -0.00091 -1.07774 D4 -0.52044 0.00722 0.18961 0.05973 0.24771 -0.27274 D5 -2.72200 0.00558 0.14331 0.06051 0.20332 -2.51868 D6 1.67654 0.00557 0.20204 0.02175 0.21942 1.89596 D7 -0.00358 0.00122 0.00760 0.01278 0.02012 0.01655 D8 2.74063 0.00506 0.19570 0.01170 0.21647 2.95710 D9 -2.74625 -0.00408 -0.18882 -0.00403 -0.20245 -2.94870 D10 -0.00204 -0.00024 -0.00072 -0.00511 -0.00611 -0.00815 D11 -0.78318 0.00178 0.06624 -0.02646 0.03721 -0.74596 D12 2.80776 -0.00643 -0.11151 -0.07870 -0.19085 2.61691 D13 -2.98418 -0.00044 0.02008 -0.02860 -0.00967 -2.99385 D14 0.60676 -0.00865 -0.15767 -0.08085 -0.23773 0.36903 D15 1.11875 0.00118 0.01285 0.00842 0.02291 1.14166 D16 -1.57350 -0.00703 -0.16490 -0.04382 -0.20515 -1.77865 D17 0.99699 -0.00158 0.00568 -0.01974 -0.01090 0.98609 D18 -0.99167 -0.00127 0.00699 -0.02733 -0.01711 -1.00878 D19 3.10151 -0.00068 0.00513 -0.00319 0.00190 3.10341 D20 1.11284 -0.00037 0.00644 -0.01078 -0.00430 1.10854 D21 -1.09704 -0.00036 -0.00190 0.01324 0.00824 -1.08879 D22 -3.08570 -0.00005 -0.00059 0.00565 0.00203 -3.08367 D23 -3.06824 -0.00061 0.01355 -0.03410 -0.02199 -3.09022 D24 0.46356 -0.00564 -0.18829 -0.03354 -0.22049 0.24307 D25 -0.77447 -0.00279 0.05863 -0.09634 -0.04000 -0.81447 D26 2.75733 -0.00782 -0.14321 -0.09578 -0.23850 2.51883 D27 1.15269 0.00100 0.01922 -0.02735 -0.00725 1.14544 D28 -1.59870 -0.00403 -0.18262 -0.02679 -0.20575 -1.80445 D29 0.74879 0.00220 -0.05306 0.09674 0.04560 0.79439 D30 -2.73751 0.00761 0.13118 0.09499 0.22533 -2.51218 D31 3.04640 0.00047 -0.00410 0.03444 0.03133 3.07772 D32 -0.43990 0.00589 0.18014 0.03268 0.21105 -0.22885 D33 -1.19794 -0.00195 -0.02875 0.03403 0.00358 -1.19436 D34 1.59895 0.00346 0.15549 0.03227 0.18330 1.78225 D35 -1.01941 0.00122 0.00977 0.01688 0.02387 -0.99555 D36 -3.12819 0.00097 -0.00081 0.01586 0.01496 -3.11323 D37 1.07315 0.00205 0.01151 0.00784 0.02129 1.09443 D38 0.01043 -0.00150 -0.01001 -0.03162 -0.04152 -0.03109 D39 2.74048 0.00110 0.18390 -0.02745 0.15479 2.89527 D40 -2.78329 -0.00447 -0.20413 -0.01239 -0.21639 -2.99969 D41 -0.05324 -0.00186 -0.01021 -0.00822 -0.02009 -0.07333 D42 -2.84083 -0.00348 -0.23326 0.05231 -0.18474 -3.02557 D43 0.43297 -0.00670 -0.21373 -0.07537 -0.29292 0.14005 D44 -0.07893 0.00059 -0.03251 0.03536 0.00666 -0.07226 D45 -3.08832 -0.00263 -0.01298 -0.09232 -0.10151 3.09335 D46 2.27300 0.01362 0.46069 0.13347 0.59943 2.87243 D47 -1.04119 0.01692 0.41594 0.28244 0.70375 -0.33745 D48 -0.39935 0.00789 0.27351 0.10328 0.37142 -0.02793 D49 2.56964 0.01119 0.22876 0.25225 0.47574 3.04538 D50 0.01072 -0.00095 -0.01174 -0.00624 -0.01779 -0.00707 D51 1.93241 0.00148 -0.01136 0.01818 0.00650 1.93892 Item Value Threshold Converged? Maximum Force 0.036351 0.000450 NO RMS Force 0.005870 0.000300 NO Maximum Displacement 0.912161 0.001800 NO RMS Displacement 0.164703 0.001200 NO Predicted change in Energy=-4.385052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111845 -0.979872 -0.055119 2 6 0 1.587519 -1.188728 -0.098755 3 6 0 0.748694 1.311283 -0.241865 4 6 0 -0.313500 0.258275 -0.114524 5 1 0 -0.541110 -1.840791 -0.136519 6 1 0 -1.348195 0.530476 -0.256693 7 1 0 0.348346 2.341724 -0.236520 8 1 0 1.854898 -2.251850 0.064082 9 6 0 1.913551 1.132414 0.724696 10 6 0 2.390784 -0.285239 0.774434 11 6 0 3.547290 -0.614982 1.325340 12 6 0 2.538264 2.194515 1.285570 13 1 0 4.220603 0.119312 1.745558 14 1 0 3.888047 -1.627903 1.457737 15 1 0 3.430581 2.122595 1.893224 16 1 0 2.185158 3.214174 1.192293 17 8 0 1.369644 1.092002 -1.548203 18 16 0 2.027478 -0.473335 -1.800187 19 8 0 1.243306 -1.211251 -2.799044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491019 0.000000 3 C 2.385338 2.640864 0.000000 4 C 1.310517 2.389130 1.501098 0.000000 5 H 1.083586 2.226584 3.407384 2.111486 0.000000 6 H 2.110332 3.405734 2.237593 1.079305 2.507735 7 H 3.334942 3.744145 1.105493 2.189448 4.277215 8 H 2.161104 1.108258 3.743422 3.321834 2.439275 9 C 2.883749 2.484365 1.524181 2.535382 3.950570 10 C 2.522744 1.491304 2.505635 2.898069 3.441741 11 C 3.720362 2.489565 3.741494 4.212065 4.511614 12 C 4.214462 3.777116 2.513110 3.720463 5.271488 13 H 4.618715 3.470675 4.174302 4.902785 5.482529 14 H 4.119269 2.812111 4.624176 4.866484 4.712155 15 H 4.943212 4.281322 3.522692 4.639491 5.966793 16 H 4.841971 4.627042 2.782307 4.085143 5.894994 17 O 2.846756 2.711106 1.462936 2.362945 3.774269 18 S 2.640359 1.897425 2.692307 2.976053 3.351921 19 O 2.977057 2.722233 3.625876 3.433628 3.266420 6 7 8 9 10 6 H 0.000000 7 H 2.481790 0.000000 8 H 4.254884 4.843654 0.000000 9 C 3.458965 2.199144 3.448636 0.000000 10 C 3.963405 3.477717 2.158548 1.496651 0.000000 11 C 5.270738 4.627609 2.671011 2.466429 1.322775 12 C 4.500241 2.670987 4.661457 1.353848 2.536177 13 H 5.932080 4.884887 3.747843 2.718644 2.110682 14 H 5.917440 5.581928 2.542691 3.472079 2.124016 15 H 5.476650 3.752866 4.996429 2.155759 2.851409 16 H 4.667588 2.485267 5.591006 2.150847 3.530266 17 O 3.061039 2.079752 3.743832 2.337421 2.886895 18 S 3.845150 3.631679 2.582325 2.994402 2.606923 19 O 4.026541 4.471142 3.107151 4.284710 3.865741 11 12 13 14 15 11 C 0.000000 12 C 2.985463 0.000000 13 H 1.081258 2.710779 0.000000 14 H 1.076871 4.057393 1.801719 0.000000 15 H 2.798293 1.081964 2.158491 3.803309 0.000000 16 H 4.066392 1.083092 3.745305 5.139650 1.798313 17 O 3.989134 3.257527 4.463513 4.772411 4.141619 18 S 3.478335 4.110988 4.211097 3.925407 4.727456 19 O 4.761768 5.473594 5.593577 5.028762 6.157604 16 17 18 19 16 H 0.000000 17 O 3.560757 0.000000 18 S 4.751581 1.716543 0.000000 19 O 6.033427 2.624031 1.468728 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767935 0.260763 1.678967 2 6 0 -0.354726 -0.902805 0.843200 3 6 0 0.409108 1.480707 0.000830 4 6 0 -0.384168 1.446842 1.274746 5 1 0 -1.484546 0.103950 2.476487 6 1 0 -0.751881 2.370981 1.693856 7 1 0 0.754999 2.494021 -0.274253 8 1 0 -0.631338 -1.865508 1.317463 9 6 0 1.527036 0.446307 -0.057317 10 6 0 1.069424 -0.903045 0.400727 11 6 0 1.780961 -1.995695 0.178094 12 6 0 2.711296 0.715887 -0.655450 13 1 0 2.715138 -1.979405 -0.366119 14 1 0 1.531165 -2.969902 0.563029 15 1 0 3.492735 -0.015860 -0.812120 16 1 0 2.990918 1.699303 -1.012928 17 8 0 -0.506817 1.033289 -1.048493 18 16 0 -1.208343 -0.514521 -0.806283 19 8 0 -2.646892 -0.395664 -0.534964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6194800 1.0047889 0.8935277 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8645591270 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998979 -0.035817 -0.018343 0.020543 Ang= -5.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.227954431758E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9993 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 0.014093181 -0.039902864 -0.001021060 2 6 -0.004125653 -0.008856738 0.004096240 3 6 0.003067295 0.002191188 -0.000720167 4 6 -0.014488419 0.038344592 -0.004684670 5 1 0.000427414 -0.004785206 0.004774527 6 1 -0.003216760 0.004744957 0.004584556 7 1 0.001202061 0.001268569 -0.005996456 8 1 0.001424565 0.000553705 -0.006789811 9 6 0.013875522 0.014960367 0.006646649 10 6 -0.010850640 0.024039874 -0.011781321 11 6 0.012624071 -0.008023130 0.013766727 12 6 -0.013654877 -0.018910565 -0.005888771 13 1 0.000449073 -0.000865470 0.003974620 14 1 0.002950626 -0.001535154 -0.003413307 15 1 -0.001502863 -0.001696657 -0.000448245 16 1 -0.000290124 -0.002048839 -0.001175061 17 8 -0.000832144 -0.001505455 0.002622868 18 16 -0.007200805 -0.003914014 -0.007575311 19 8 0.006048478 0.005940841 0.009027992 ------------------------------------------------------------------- Cartesian Forces: Max 0.039902864 RMS 0.010623921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041606366 RMS 0.006111805 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.49D-02 DEPred=-4.39D-02 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.46D+00 DXNew= 2.4000D+00 4.3777D+00 Trust test= 7.96D-01 RLast= 1.46D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00242 0.00260 0.00343 0.00447 Eigenvalues --- 0.00465 0.00479 0.00778 0.01099 0.01349 Eigenvalues --- 0.03371 0.04624 0.04857 0.06153 0.07150 Eigenvalues --- 0.08045 0.09264 0.10563 0.12507 0.13180 Eigenvalues --- 0.14881 0.15235 0.15350 0.15859 0.16003 Eigenvalues --- 0.16014 0.16069 0.18338 0.21060 0.22080 Eigenvalues --- 0.24267 0.25034 0.27053 0.27598 0.28364 Eigenvalues --- 0.29042 0.29246 0.29913 0.31164 0.31451 Eigenvalues --- 0.31507 0.31578 0.33736 0.37179 0.37227 Eigenvalues --- 0.37230 0.37361 0.43621 0.48285 0.63124 Eigenvalues --- 0.66997 RFO step: Lambda=-1.89577665D-02 EMin= 2.37364969D-03 Quartic linear search produced a step of 0.18767. Iteration 1 RMS(Cart)= 0.08415595 RMS(Int)= 0.00972102 Iteration 2 RMS(Cart)= 0.01008622 RMS(Int)= 0.00128984 Iteration 3 RMS(Cart)= 0.00029466 RMS(Int)= 0.00126591 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00126591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81762 -0.00149 0.00180 0.01083 0.01280 2.83042 R2 2.47652 0.04161 -0.01487 0.12340 0.10913 2.58565 R3 2.04768 0.00319 -0.00262 0.00868 0.00606 2.05374 R4 2.09430 -0.00119 -0.00167 0.00205 0.00038 2.09468 R5 2.81816 0.00740 0.00077 0.02861 0.03025 2.84840 R6 3.58561 -0.00019 0.00692 -0.01708 -0.01026 3.57535 R7 2.83666 0.00026 -0.00035 0.00434 0.00436 2.84102 R8 2.08908 0.00072 0.00005 0.00264 0.00269 2.09177 R9 2.88028 0.00207 -0.00083 0.00246 0.00139 2.88168 R10 2.76455 -0.00201 0.00803 0.00305 0.01031 2.77486 R11 2.03959 0.00368 -0.00435 0.00727 0.00292 2.04251 R12 2.82826 -0.00293 -0.00030 -0.01426 -0.01365 2.81462 R13 2.55840 -0.02801 0.01437 -0.08766 -0.07329 2.48511 R14 2.49968 0.02258 -0.01285 0.06619 0.05334 2.55302 R15 2.04328 0.00124 0.00111 0.00215 0.00326 2.04655 R16 2.03499 0.00196 0.00022 0.00329 0.00351 2.03850 R17 2.04462 -0.00138 0.00026 -0.00500 -0.00474 2.03988 R18 2.04675 -0.00173 -0.00063 -0.00783 -0.00846 2.03828 R19 3.24380 0.00189 0.00118 -0.01599 -0.01635 3.22745 R20 2.77549 -0.01235 0.00937 -0.01781 -0.00844 2.76706 A1 2.04007 -0.00434 0.00375 -0.01637 -0.01371 2.02636 A2 2.07475 -0.00074 0.00011 -0.00441 -0.00718 2.06758 A3 2.15514 0.00515 0.00686 0.02584 0.02996 2.18510 A4 1.94857 -0.00174 0.00518 0.00792 0.01336 1.96193 A5 2.01650 -0.00074 -0.00268 -0.03198 -0.03478 1.98172 A6 1.77513 0.00146 -0.00085 0.01989 0.01990 1.79503 A7 1.94463 0.00290 0.00423 0.02211 0.02644 1.97106 A8 2.02360 -0.00014 -0.00629 -0.03718 -0.04446 1.97914 A9 1.74338 -0.00192 -0.00130 0.01549 0.01487 1.75825 A10 1.97926 -0.00165 0.00107 0.00368 0.00476 1.98402 A11 1.98742 -0.00123 -0.00416 -0.03520 -0.04081 1.94661 A12 1.84518 0.00199 0.00642 0.01862 0.02643 1.87161 A13 1.96393 0.00234 -0.00029 0.01345 0.01380 1.97773 A14 1.87313 -0.00063 -0.00607 -0.02779 -0.03470 1.83842 A15 1.79701 -0.00070 0.00357 0.03042 0.03485 1.83186 A16 2.02298 -0.00481 0.00066 -0.01648 -0.01653 2.00646 A17 2.15963 0.00549 0.00903 0.02764 0.03416 2.19379 A18 2.08320 -0.00059 0.00028 -0.00350 -0.00621 2.07699 A19 1.95620 0.00486 -0.00118 0.01353 0.01150 1.96769 A20 2.12152 -0.00113 -0.00074 -0.00703 -0.00953 2.11199 A21 2.19222 -0.00383 0.00992 -0.00224 0.00586 2.19808 A22 1.96346 0.00166 0.00012 0.00476 0.00322 1.96668 A23 2.16973 -0.00492 -0.00278 -0.02683 -0.03422 2.13551 A24 2.12792 0.00341 0.01476 0.03664 0.04786 2.17578 A25 2.13768 0.00224 0.00299 0.01340 0.01526 2.15294 A26 2.16801 -0.00055 0.00324 -0.00702 -0.00491 2.16310 A27 1.97573 -0.00164 -0.00437 -0.00314 -0.00865 1.96708 A28 2.16648 -0.00133 0.00093 -0.00736 -0.00682 2.15966 A29 2.15609 -0.00090 0.00373 -0.01038 -0.00704 2.14905 A30 1.96040 0.00222 -0.00344 0.01789 0.01407 1.97446 A31 2.01577 0.00172 -0.00617 0.00537 -0.00139 2.01438 A32 1.69444 0.00353 0.00238 0.01567 0.01790 1.71234 A33 1.87193 -0.00173 0.00330 -0.00631 -0.00296 1.86898 A34 1.93198 0.00146 -0.00057 0.00079 0.00034 1.93232 D1 3.03674 0.00258 0.00514 0.04847 0.05400 3.09074 D2 0.79080 0.00074 -0.00319 0.03815 0.03535 0.82615 D3 -1.07774 0.00242 -0.00017 0.02051 0.02014 -1.05760 D4 -0.27274 0.00356 0.04649 0.08293 0.12924 -0.14350 D5 -2.51868 0.00172 0.03816 0.07261 0.11060 -2.40808 D6 1.89596 0.00340 0.04118 0.05497 0.09538 1.99135 D7 0.01655 0.00020 0.00378 -0.00516 -0.00109 0.01546 D8 2.95710 0.00055 0.04062 0.03780 0.08113 3.03823 D9 -2.94870 -0.00015 -0.03799 -0.03791 -0.07775 -3.02645 D10 -0.00815 0.00020 -0.00115 0.00505 0.00447 -0.00368 D11 -0.74596 -0.00373 0.00698 -0.02868 -0.02294 -0.76891 D12 2.61691 -0.00501 -0.03582 -0.10592 -0.13932 2.47759 D13 -2.99385 -0.00329 -0.00182 -0.03207 -0.03504 -3.02889 D14 0.36903 -0.00457 -0.04461 -0.10931 -0.15142 0.21761 D15 1.14166 -0.00336 0.00430 -0.00783 -0.00397 1.13769 D16 -1.77865 -0.00464 -0.03850 -0.08507 -0.12034 -1.89899 D17 0.98609 0.00327 -0.00205 0.00270 0.00111 0.98720 D18 -1.00878 0.00076 -0.00321 -0.00263 -0.00557 -1.01436 D19 3.10341 0.00206 0.00036 0.00629 0.00699 3.11040 D20 1.10854 -0.00044 -0.00081 0.00096 0.00031 1.10884 D21 -1.08879 0.00424 0.00155 0.02547 0.02689 -1.06191 D22 -3.08367 0.00173 0.00038 0.02014 0.02021 -3.06346 D23 -3.09022 -0.00202 -0.00413 -0.03437 -0.03825 -3.12848 D24 0.24307 -0.00313 -0.04138 -0.07925 -0.11965 0.12342 D25 -0.81447 -0.00137 -0.00751 -0.04470 -0.05184 -0.86630 D26 2.51883 -0.00248 -0.04476 -0.08958 -0.13324 2.38559 D27 1.14544 -0.00162 -0.00136 -0.01434 -0.01528 1.13016 D28 -1.80445 -0.00273 -0.03861 -0.05922 -0.09668 -1.90114 D29 0.79439 0.00531 0.00856 0.07230 0.08151 0.87590 D30 -2.51218 0.00438 0.04229 0.09857 0.14111 -2.37107 D31 3.07772 0.00400 0.00588 0.05752 0.06364 3.14137 D32 -0.22885 0.00307 0.03961 0.08379 0.12324 -0.10561 D33 -1.19436 0.00392 0.00067 0.04823 0.04931 -1.14505 D34 1.78225 0.00299 0.03440 0.07451 0.10890 1.89116 D35 -0.99555 -0.00292 0.00448 -0.00493 -0.00074 -0.99629 D36 -3.11323 -0.00173 0.00281 -0.00479 -0.00191 -3.11514 D37 1.09443 -0.00377 0.00399 -0.02266 -0.01855 1.07589 D38 -0.03109 -0.00111 -0.00779 -0.02767 -0.03586 -0.06695 D39 2.89527 -0.00106 0.02905 0.03840 0.07162 2.96689 D40 -2.99969 -0.00049 -0.04061 -0.05477 -0.09727 -3.09696 D41 -0.07333 -0.00044 -0.00377 0.01130 0.01021 -0.06312 D42 -3.02557 -0.00049 -0.03467 -0.01351 -0.04860 -3.07417 D43 0.14005 -0.00039 -0.05497 -0.02158 -0.07697 0.06308 D44 -0.07226 -0.00066 0.00125 0.01791 0.01958 -0.05269 D45 3.09335 -0.00056 -0.01905 0.00984 -0.00879 3.08456 D46 2.87243 0.00342 0.11249 0.10068 0.21386 3.08629 D47 -0.33745 0.00419 0.13207 0.16289 0.29564 -0.04181 D48 -0.02793 0.00237 0.06971 0.02133 0.09036 0.06243 D49 3.04538 0.00315 0.08928 0.08354 0.17213 -3.06567 D50 -0.00707 -0.00030 -0.00334 -0.00167 -0.00514 -0.01220 D51 1.93892 -0.00019 0.00122 -0.00129 -0.00009 1.93883 Item Value Threshold Converged? Maximum Force 0.041606 0.000450 NO RMS Force 0.006112 0.000300 NO Maximum Displacement 0.391362 0.001800 NO RMS Displacement 0.087575 0.001200 NO Predicted change in Energy=-1.239929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141759 -0.982190 -0.019852 2 6 0 1.621204 -1.184039 -0.137702 3 6 0 0.782043 1.336298 -0.308303 4 6 0 -0.297243 0.311511 -0.095761 5 1 0 -0.498400 -1.859091 0.028682 6 1 0 -1.330950 0.626284 -0.120349 7 1 0 0.405076 2.376076 -0.353304 8 1 0 1.913744 -2.246317 -0.016609 9 6 0 1.930236 1.152740 0.678274 10 6 0 2.427174 -0.250437 0.728776 11 6 0 3.550705 -0.645186 1.366784 12 6 0 2.466415 2.184081 1.293291 13 1 0 4.168997 0.023639 1.952658 14 1 0 3.936249 -1.652307 1.339940 15 1 0 3.317943 2.112564 1.952844 16 1 0 2.098319 3.192080 1.184426 17 8 0 1.371853 1.079622 -1.628309 18 16 0 2.004953 -0.490230 -1.855554 19 8 0 1.193128 -1.242277 -2.814425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497795 0.000000 3 C 2.422510 2.661840 0.000000 4 C 1.368265 2.432873 1.503403 0.000000 5 H 1.086791 2.230718 3.458845 2.183453 0.000000 6 H 2.183154 3.463060 2.237004 1.080850 2.625346 7 H 3.385038 3.768272 1.106918 2.195907 4.347278 8 H 2.176685 1.108457 3.768416 3.381895 2.443447 9 C 2.871230 2.494364 1.524918 2.503689 3.923184 10 C 2.513768 1.507310 2.509923 2.901396 3.411288 11 C 3.695571 2.505357 3.794428 4.226229 4.433885 12 C 4.141696 3.755843 2.474055 3.615769 5.170745 13 H 4.595773 3.509891 4.278606 4.922010 5.388037 14 H 4.086104 2.786060 4.647309 4.882650 4.629067 15 H 4.853574 4.256394 3.485135 4.528812 5.834459 16 H 4.764761 4.596311 2.721166 3.959201 5.795949 17 O 2.889868 2.721810 1.468392 2.392609 3.857396 18 S 2.661450 1.891996 2.688066 3.006621 3.419196 19 O 2.997109 2.711363 3.619211 3.467939 3.365262 6 7 8 9 10 6 H 0.000000 7 H 2.475849 0.000000 8 H 4.334817 4.874009 0.000000 9 C 3.398572 2.210615 3.469398 0.000000 10 C 3.951348 3.486882 2.191517 1.489430 0.000000 11 C 5.259159 4.688465 2.675264 2.516446 1.351001 12 C 4.341093 2.645233 4.652925 1.315066 2.499419 13 H 5.908464 5.001851 3.757243 2.812645 2.146381 14 H 5.921808 5.618196 2.506711 3.511435 2.148504 15 H 5.302769 3.724588 4.985014 2.114597 2.806347 16 H 4.477235 2.428487 5.572496 2.107925 3.488077 17 O 3.128035 2.059391 3.735384 2.374334 2.904928 18 S 3.922472 3.609996 2.544381 3.020797 2.629549 19 O 4.137697 4.446417 3.058621 4.298649 3.880836 11 12 13 14 15 11 C 0.000000 12 C 3.030814 0.000000 13 H 1.082986 2.828614 0.000000 14 H 1.078730 4.108584 1.799553 0.000000 15 H 2.828926 1.079456 2.255637 3.864221 0.000000 16 H 4.106980 1.078613 3.862240 5.183652 1.800917 17 O 4.085700 3.309629 4.665023 4.780174 4.204628 18 S 3.577264 4.156935 4.410172 3.910435 4.796079 19 O 4.837065 5.498593 5.760505 4.995156 6.204567 16 17 18 19 16 H 0.000000 17 O 3.591895 0.000000 18 S 4.775940 1.707891 0.000000 19 O 6.039346 2.613432 1.464264 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664852 0.162449 1.720493 2 6 0 -0.336050 -0.953705 0.777371 3 6 0 0.406275 1.478830 -0.008202 4 6 0 -0.277235 1.415001 1.329319 5 1 0 -1.258686 -0.062635 2.602430 6 1 0 -0.512824 2.336913 1.841971 7 1 0 0.722355 2.499423 -0.297597 8 1 0 -0.630413 -1.944939 1.176724 9 6 0 1.524540 0.447596 -0.115048 10 6 0 1.085555 -0.920482 0.277453 11 6 0 1.813589 -2.043510 0.093129 12 6 0 2.692891 0.765893 -0.627924 13 1 0 2.818036 -2.042210 -0.311770 14 1 0 1.457386 -3.036138 0.319996 15 1 0 3.493773 0.058288 -0.779940 16 1 0 2.945391 1.765844 -0.943753 17 8 0 -0.578795 1.075895 -1.019862 18 16 0 -1.273353 -0.467755 -0.792649 19 8 0 -2.687410 -0.351259 -0.430792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6124091 0.9962243 0.8778203 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 350.8332859293 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 -0.020180 -0.016940 0.002496 Ang= -3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.299868314715E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9991 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 -0.004228306 0.026689126 -0.002168583 2 6 -0.005570320 0.003510027 0.002617417 3 6 -0.001548441 -0.004961693 -0.006991660 4 6 0.011064510 -0.028481123 -0.000806131 5 1 0.001049205 0.002905920 0.001884479 6 1 0.001201054 -0.001367739 0.002461030 7 1 0.001060719 0.000382587 -0.003899097 8 1 0.000402818 0.002536638 -0.003410859 9 6 -0.006385417 -0.023311433 -0.013160162 10 6 0.013042795 -0.003687970 0.004913276 11 6 -0.014871091 0.006790428 -0.008011472 12 6 0.010186732 0.017336319 0.013675706 13 1 -0.001867420 -0.000716424 -0.000628419 14 1 -0.001640094 -0.000189696 0.000568136 15 1 0.001217940 0.000538454 0.002091705 16 1 -0.000150228 0.003118097 0.000781717 17 8 -0.002609340 -0.001838915 0.010485512 18 16 -0.004124462 -0.002816532 -0.005971866 19 8 0.003769347 0.003563929 0.005569272 ------------------------------------------------------------------- Cartesian Forces: Max 0.028481123 RMS 0.008380277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029774083 RMS 0.005078605 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.19D-03 DEPred=-1.24D-02 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 4.0363D+00 2.0260D+00 Trust test= 5.80D-01 RLast= 6.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00254 0.00324 0.00421 Eigenvalues --- 0.00434 0.00451 0.00751 0.01154 0.01583 Eigenvalues --- 0.03319 0.04724 0.04817 0.06606 0.07110 Eigenvalues --- 0.07926 0.09131 0.10365 0.12534 0.13013 Eigenvalues --- 0.14638 0.15273 0.15758 0.15949 0.15990 Eigenvalues --- 0.16038 0.16068 0.18341 0.20951 0.22686 Eigenvalues --- 0.24624 0.25167 0.26946 0.27621 0.28357 Eigenvalues --- 0.29238 0.29410 0.29771 0.31170 0.31453 Eigenvalues --- 0.31561 0.31602 0.33768 0.37183 0.37228 Eigenvalues --- 0.37240 0.37364 0.45819 0.59693 0.65721 Eigenvalues --- 0.75034 RFO step: Lambda=-5.62064746D-03 EMin= 2.37127003D-03 Quartic linear search produced a step of -0.19476. Iteration 1 RMS(Cart)= 0.07006582 RMS(Int)= 0.00405378 Iteration 2 RMS(Cart)= 0.00519932 RMS(Int)= 0.00084221 Iteration 3 RMS(Cart)= 0.00002406 RMS(Int)= 0.00084194 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00084194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83042 -0.00584 -0.00249 -0.01498 -0.01760 2.81282 R2 2.58565 -0.02977 -0.02125 -0.01710 -0.03834 2.54730 R3 2.05374 -0.00288 -0.00118 -0.00500 -0.00618 2.04756 R4 2.09468 -0.00270 -0.00007 -0.01187 -0.01194 2.08274 R5 2.84840 -0.00455 -0.00589 0.00077 -0.00502 2.84339 R6 3.57535 -0.00218 0.00200 -0.00481 -0.00282 3.57253 R7 2.84102 -0.00094 -0.00085 0.00020 -0.00052 2.84050 R8 2.09177 0.00016 -0.00052 0.00149 0.00096 2.09274 R9 2.88168 0.00175 -0.00027 0.00295 0.00269 2.88437 R10 2.77486 -0.00978 -0.00201 -0.02155 -0.02365 2.75120 R11 2.04251 -0.00160 -0.00057 -0.00292 -0.00349 2.03902 R12 2.81462 -0.00728 0.00266 -0.02500 -0.02216 2.79246 R13 2.48511 0.02879 0.01427 0.02053 0.03481 2.51992 R14 2.55302 -0.02082 -0.01039 -0.02133 -0.03172 2.52130 R15 2.04655 -0.00185 -0.00064 -0.00081 -0.00144 2.04510 R16 2.03850 -0.00042 -0.00068 0.00221 0.00152 2.04003 R17 2.03988 0.00220 0.00092 0.00078 0.00171 2.04158 R18 2.03828 0.00289 0.00165 0.00107 0.00272 2.04101 R19 3.22745 -0.00382 0.00318 -0.01114 -0.00815 3.21930 R20 2.76706 -0.00757 0.00164 -0.00519 -0.00354 2.76351 A1 2.02636 0.00318 0.00267 0.00150 0.00417 2.03053 A2 2.06758 -0.00058 0.00140 -0.00710 -0.00603 2.06155 A3 2.18510 -0.00259 -0.00583 0.01125 0.00508 2.19018 A4 1.96193 0.00145 -0.00260 0.01250 0.00995 1.97188 A5 1.98172 -0.00200 0.00677 -0.02557 -0.01855 1.96317 A6 1.79503 0.00074 -0.00388 0.01800 0.01406 1.80910 A7 1.97106 -0.00050 -0.00515 0.01915 0.01379 1.98486 A8 1.97914 -0.00238 0.00866 -0.04195 -0.03335 1.94579 A9 1.75825 0.00275 -0.00290 0.01492 0.01223 1.77047 A10 1.98402 0.00241 -0.00093 0.01391 0.01293 1.99695 A11 1.94661 -0.00267 0.00795 -0.03069 -0.02251 1.92410 A12 1.87161 -0.00049 -0.00515 0.01872 0.01364 1.88524 A13 1.97773 0.00007 -0.00269 0.01651 0.01375 1.99148 A14 1.83842 -0.00221 0.00676 -0.03977 -0.03303 1.80540 A15 1.83186 0.00297 -0.00679 0.02214 0.01551 1.84738 A16 2.00646 0.00262 0.00322 -0.00282 0.00010 2.00656 A17 2.19379 -0.00268 -0.00665 0.01474 0.00709 2.20088 A18 2.07699 0.00010 0.00121 -0.00203 -0.00181 2.07518 A19 1.96769 -0.00424 -0.00224 -0.00298 -0.00510 1.96259 A20 2.11199 0.00526 0.00186 0.01357 0.01402 2.12602 A21 2.19808 -0.00086 -0.00114 -0.00126 -0.00384 2.19423 A22 1.96668 0.00064 -0.00063 0.00080 -0.00024 1.96644 A23 2.13551 -0.00011 0.00666 -0.00897 -0.00438 2.13113 A24 2.17578 -0.00038 -0.00932 0.02122 0.00982 2.18560 A25 2.15294 -0.00036 -0.00297 0.00709 0.00026 2.15320 A26 2.16310 -0.00080 0.00096 -0.00114 -0.00404 2.15906 A27 1.96708 0.00117 0.00168 -0.00429 -0.00650 1.96058 A28 2.15966 0.00015 0.00133 -0.00619 -0.00682 2.15284 A29 2.14905 0.00135 0.00137 0.00705 0.00646 2.15551 A30 1.97446 -0.00150 -0.00274 -0.00047 -0.00518 1.96928 A31 2.01438 0.00174 0.00027 0.00199 0.00215 2.01653 A32 1.71234 -0.00470 -0.00349 -0.00453 -0.00809 1.70426 A33 1.86898 -0.00032 0.00058 -0.00060 0.00000 1.86898 A34 1.93232 0.00015 -0.00007 0.00163 0.00154 1.93386 D1 3.09074 0.00133 -0.01052 0.05305 0.04273 3.13347 D2 0.82615 0.00250 -0.00689 0.03760 0.03098 0.85713 D3 -1.05760 -0.00030 -0.00392 0.02053 0.01669 -1.04091 D4 -0.14350 0.00127 -0.02517 0.11665 0.09156 -0.05194 D5 -2.40808 0.00245 -0.02154 0.10120 0.07981 -2.32827 D6 1.99135 -0.00035 -0.01858 0.08412 0.06552 2.05687 D7 0.01546 -0.00030 0.00021 -0.01540 -0.01520 0.00025 D8 3.03823 0.00012 -0.01580 0.08281 0.06695 3.10518 D9 -3.02645 -0.00039 0.01514 -0.08269 -0.06743 -3.09388 D10 -0.00368 0.00003 -0.00087 0.01552 0.01473 0.01105 D11 -0.76891 -0.00029 0.00447 -0.01540 -0.01073 -0.77964 D12 2.47759 -0.00172 0.02713 -0.14754 -0.12018 2.35741 D13 -3.02889 -0.00009 0.00682 -0.02742 -0.02047 -3.04935 D14 0.21761 -0.00151 0.02949 -0.15956 -0.12992 0.08770 D15 1.13769 0.00130 0.00077 0.00409 0.00506 1.14275 D16 -1.89899 -0.00013 0.02344 -0.12805 -0.10439 -2.00338 D17 0.98720 -0.00244 -0.00022 -0.00201 -0.00209 0.98511 D18 -1.01436 -0.00061 0.00109 -0.00178 -0.00051 -1.01487 D19 3.11040 -0.00147 -0.00136 0.00241 0.00104 3.11144 D20 1.10884 0.00036 -0.00006 0.00264 0.00262 1.11146 D21 -1.06191 -0.00150 -0.00524 0.01428 0.00874 -1.05316 D22 -3.06346 0.00032 -0.00394 0.01451 0.01032 -3.05314 D23 -3.12848 -0.00169 0.00745 -0.02963 -0.02221 3.13250 D24 0.12342 -0.00186 0.02330 -0.12204 -0.09868 0.02474 D25 -0.86630 -0.00188 0.01010 -0.02184 -0.01200 -0.87830 D26 2.38559 -0.00205 0.02595 -0.11424 -0.08846 2.29713 D27 1.13016 -0.00001 0.00298 -0.00060 0.00240 1.13255 D28 -1.90114 -0.00018 0.01883 -0.09300 -0.07407 -1.97521 D29 0.87590 -0.00092 -0.01587 0.04129 0.02544 0.90134 D30 -2.37107 0.00053 -0.02748 0.13134 0.10426 -2.26682 D31 3.14137 0.00013 -0.01239 0.04782 0.03527 -3.10655 D32 -0.10561 0.00158 -0.02400 0.13787 0.11408 0.00848 D33 -1.14505 -0.00071 -0.00960 0.02159 0.01179 -1.13326 D34 1.89116 0.00074 -0.02121 0.11164 0.09061 1.98177 D35 -0.99629 0.00287 0.00014 0.01689 0.01692 -0.97937 D36 -3.11514 0.00149 0.00037 0.01223 0.01266 -3.10248 D37 1.07589 0.00105 0.00361 0.00158 0.00543 1.08132 D38 -0.06695 0.00005 0.00698 -0.02261 -0.01562 -0.08257 D39 2.96689 0.00153 -0.01395 0.11094 0.09684 3.06373 D40 -3.09696 -0.00192 0.01894 -0.11902 -0.09940 3.08683 D41 -0.06312 -0.00043 -0.00199 0.01453 0.01306 -0.05005 D42 -3.07417 -0.00144 0.00947 -0.11170 -0.10236 3.10666 D43 0.06308 -0.00054 0.01499 0.00848 0.02316 0.08624 D44 -0.05269 0.00008 -0.00381 -0.00899 -0.01249 -0.06518 D45 3.08456 0.00098 0.00171 0.11119 0.11303 -3.08559 D46 3.08629 0.00138 -0.04165 0.12946 0.08766 -3.10924 D47 -0.04181 -0.00034 -0.05758 -0.03467 -0.09192 -0.13373 D48 0.06243 -0.00028 -0.01760 -0.01728 -0.03521 0.02722 D49 -3.06567 -0.00200 -0.03353 -0.18141 -0.21478 3.00274 D50 -0.01220 0.00069 0.00100 -0.01156 -0.01057 -0.02277 D51 1.93883 -0.00180 0.00002 -0.01383 -0.01385 1.92498 Item Value Threshold Converged? Maximum Force 0.029774 0.000450 NO RMS Force 0.005079 0.000300 NO Maximum Displacement 0.238616 0.001800 NO RMS Displacement 0.071399 0.001200 NO Predicted change in Energy=-4.209178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188829 -0.964575 0.001568 2 6 0 1.651472 -1.166761 -0.186516 3 6 0 0.807108 1.331658 -0.361730 4 6 0 -0.255477 0.305118 -0.085092 5 1 0 -0.432271 -1.839370 0.153178 6 1 0 -1.282669 0.625994 -0.006582 7 1 0 0.430893 2.370272 -0.440093 8 1 0 1.955010 -2.222448 -0.096516 9 6 0 1.971202 1.162072 0.610817 10 6 0 2.474714 -0.226605 0.651559 11 6 0 3.535272 -0.640566 1.347247 12 6 0 2.466013 2.190170 1.301005 13 1 0 4.124173 0.011495 1.979084 14 1 0 3.809978 -1.678487 1.459740 15 1 0 3.267894 2.092930 2.018435 16 1 0 2.038367 3.181779 1.282300 17 8 0 1.353402 1.068823 -1.685381 18 16 0 1.974251 -0.499309 -1.925573 19 8 0 1.125043 -1.259368 -2.841945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488482 0.000000 3 C 2.405606 2.643056 0.000000 4 C 1.347975 2.411051 1.503130 0.000000 5 H 1.083521 2.215802 3.443343 2.164915 0.000000 6 H 2.166860 3.443186 2.234113 1.079004 2.612799 7 H 3.372664 3.750296 1.107429 2.204992 4.337985 8 H 2.170544 1.102139 3.744287 3.357822 2.430681 9 C 2.840892 2.482223 1.526343 2.485309 3.872309 10 C 2.488445 1.504656 2.497168 2.877382 3.361541 11 C 3.621397 2.485561 3.775334 4.161212 4.313274 12 C 4.102015 3.761008 2.500739 3.589038 5.094581 13 H 4.511121 3.491756 4.269094 4.850605 5.246029 14 H 3.968458 2.762458 4.625576 4.780075 4.441809 15 H 4.785053 4.254434 3.507162 4.476074 5.712564 16 H 4.717342 4.606181 2.764377 3.925132 5.708845 17 O 2.887340 2.708002 1.455875 2.394297 3.876405 18 S 2.667972 1.890502 2.675867 3.001026 3.450843 19 O 3.008150 2.708691 3.600828 3.457411 3.425258 6 7 8 9 10 6 H 0.000000 7 H 2.483291 0.000000 8 H 4.313267 4.851191 0.000000 9 C 3.355032 2.221871 3.457681 0.000000 10 C 3.908708 3.480328 2.193877 1.477704 0.000000 11 C 5.162323 4.679412 2.661584 2.497628 1.334214 12 C 4.267206 2.684320 4.656757 1.333485 2.502531 13 H 5.792617 5.005653 3.742176 2.798440 2.130664 14 H 5.778909 5.605358 2.481680 3.488631 2.131677 15 H 5.192323 3.764287 4.981884 2.128213 2.806729 16 H 4.384351 2.491818 5.577970 2.129464 3.493611 17 O 3.156474 2.023743 3.703901 2.379684 2.897717 18 S 3.944155 3.580935 2.512972 3.032074 2.639402 19 O 4.170246 4.407383 3.025516 4.301270 3.884943 11 12 13 14 15 11 C 0.000000 12 C 3.026305 0.000000 13 H 1.082223 2.820623 0.000000 14 H 1.079536 4.098530 1.795682 0.000000 15 H 2.827363 1.080359 2.251029 3.850919 0.000000 16 H 4.105516 1.080054 3.858341 5.176125 1.799784 17 O 4.108455 3.378435 4.714172 4.845025 4.293289 18 S 3.628787 4.229177 4.486584 4.027494 4.893712 19 O 4.872520 5.555318 5.818264 5.088127 6.281163 16 17 18 19 16 H 0.000000 17 O 3.706871 0.000000 18 S 4.883131 1.703579 0.000000 19 O 6.129221 2.609648 1.462389 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575053 0.072421 1.722515 2 6 0 -0.320283 -0.986109 0.707534 3 6 0 0.392153 1.462889 0.014284 4 6 0 -0.216254 1.326350 1.381982 5 1 0 -1.064947 -0.212828 2.645908 6 1 0 -0.357069 2.212746 1.980915 7 1 0 0.675144 2.497924 -0.259607 8 1 0 -0.626491 -1.989329 1.045905 9 6 0 1.510959 0.441185 -0.170429 10 6 0 1.080261 -0.933168 0.160118 11 6 0 1.824523 -2.030167 0.009135 12 6 0 2.717942 0.793123 -0.614854 13 1 0 2.843505 -2.012695 -0.354975 14 1 0 1.535013 -3.005031 0.371379 15 1 0 3.536540 0.096766 -0.725123 16 1 0 3.010645 1.816447 -0.798290 17 8 0 -0.626129 1.119304 -0.967868 18 16 0 -1.329182 -0.422027 -0.788438 19 8 0 -2.720234 -0.310642 -0.351233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6456194 0.9857645 0.8709317 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1953406160 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.020867 -0.012013 0.001337 Ang= -2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.325309103541E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9991 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 -0.003604059 0.005536309 0.000983593 2 6 0.000509816 0.002003698 -0.004341678 3 6 0.000052542 0.001804947 -0.006195387 4 6 0.002234321 -0.006542693 0.002618090 5 1 -0.000991938 0.000437168 0.000169052 6 1 -0.000516363 -0.000705173 0.000095811 7 1 0.000158167 0.000717890 -0.000679986 8 1 0.001146051 -0.000814112 -0.001189725 9 6 0.001527928 0.004946380 -0.002827623 10 6 -0.001092839 -0.003470042 -0.000146198 11 6 -0.003406434 -0.001228763 0.010870123 12 6 -0.005347812 -0.002451545 0.007281275 13 1 0.001707540 0.000437592 -0.002735260 14 1 0.003026102 -0.000004933 -0.004114801 15 1 0.002603774 0.000680067 -0.001455417 16 1 0.001603433 0.001477489 -0.002517196 17 8 0.000017306 -0.002544255 0.005172320 18 16 -0.002695449 -0.002948086 -0.005226937 19 8 0.003067912 0.002668064 0.004239944 ------------------------------------------------------------------- Cartesian Forces: Max 0.010870123 RMS 0.003259247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005825090 RMS 0.001555297 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.54D-03 DEPred=-4.21D-03 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 4.0363D+00 1.5026D+00 Trust test= 6.04D-01 RLast= 5.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00255 0.00300 0.00407 0.00413 Eigenvalues --- 0.00444 0.00716 0.01047 0.01210 0.01543 Eigenvalues --- 0.03270 0.04602 0.04780 0.06599 0.07116 Eigenvalues --- 0.07926 0.09150 0.10312 0.12292 0.12886 Eigenvalues --- 0.14455 0.15190 0.15959 0.15981 0.16005 Eigenvalues --- 0.16032 0.16069 0.18428 0.20831 0.21053 Eigenvalues --- 0.24588 0.25301 0.27056 0.27579 0.28000 Eigenvalues --- 0.28333 0.29757 0.29918 0.31184 0.31428 Eigenvalues --- 0.31526 0.31577 0.33941 0.37185 0.37200 Eigenvalues --- 0.37235 0.37343 0.43444 0.53067 0.63780 Eigenvalues --- 0.66801 RFO step: Lambda=-6.96634529D-03 EMin= 2.38772034D-03 Quartic linear search produced a step of -0.20394. Iteration 1 RMS(Cart)= 0.04322756 RMS(Int)= 0.01322008 Iteration 2 RMS(Cart)= 0.01228952 RMS(Int)= 0.00603706 Iteration 3 RMS(Cart)= 0.00044470 RMS(Int)= 0.00601936 Iteration 4 RMS(Cart)= 0.00000679 RMS(Int)= 0.00601935 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00601935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81282 0.00268 0.00359 -0.02402 -0.02048 2.79234 R2 2.54730 -0.00582 0.00782 -0.07588 -0.06807 2.47924 R3 2.04756 0.00024 0.00126 -0.00667 -0.00541 2.04214 R4 2.08274 0.00100 0.00244 -0.01091 -0.00847 2.07427 R5 2.84339 0.00120 0.00102 -0.00746 -0.00660 2.83679 R6 3.57253 -0.00069 0.00058 0.00596 0.00664 3.57918 R7 2.84050 0.00199 0.00011 0.00413 0.00428 2.84478 R8 2.09274 0.00067 -0.00020 0.00204 0.00185 2.09458 R9 2.88437 0.00118 -0.00055 0.01266 0.01213 2.89650 R10 2.75120 -0.00314 0.00482 -0.06022 -0.05540 2.69580 R11 2.03902 0.00029 0.00071 0.00016 0.00087 2.03989 R12 2.79246 0.00334 0.00452 -0.01644 -0.01211 2.78035 R13 2.51992 0.00106 -0.00710 0.04668 0.03958 2.55950 R14 2.52130 0.00340 0.00647 -0.03991 -0.03344 2.48786 R15 2.04510 -0.00040 0.00029 -0.00515 -0.00486 2.04024 R16 2.04003 0.00035 -0.00031 0.00206 0.00175 2.04178 R17 2.04158 0.00090 -0.00035 0.00649 0.00614 2.04772 R18 2.04101 0.00077 -0.00056 0.00930 0.00874 2.04975 R19 3.21930 -0.00059 0.00166 -0.00298 -0.00114 3.21816 R20 2.76351 -0.00583 0.00072 -0.05026 -0.04954 2.71398 A1 2.03053 0.00040 -0.00085 0.00474 0.00362 2.03415 A2 2.06155 0.00089 0.00123 0.00360 0.00507 2.06662 A3 2.19018 -0.00132 -0.00104 -0.00777 -0.00855 2.18162 A4 1.97188 0.00082 -0.00203 0.01008 0.00820 1.98008 A5 1.96317 -0.00126 0.00378 -0.02727 -0.02374 1.93943 A6 1.80910 0.00055 -0.00287 0.02312 0.02039 1.82949 A7 1.98486 -0.00031 -0.00281 0.00938 0.00672 1.99158 A8 1.94579 -0.00111 0.00680 -0.04212 -0.03528 1.91051 A9 1.77047 0.00139 -0.00249 0.02783 0.02540 1.79587 A10 1.99695 0.00076 -0.00264 0.02154 0.01901 2.01596 A11 1.92410 -0.00086 0.00459 -0.02879 -0.02417 1.89993 A12 1.88524 -0.00051 -0.00278 0.01037 0.00741 1.89265 A13 1.99148 -0.00032 -0.00280 0.02057 0.01774 2.00922 A14 1.80540 0.00044 0.00674 -0.03603 -0.02918 1.77622 A15 1.84738 0.00056 -0.00316 0.01157 0.00853 1.85591 A16 2.00656 0.00097 -0.00002 0.00832 0.00823 2.01479 A17 2.20088 -0.00138 -0.00145 -0.01168 -0.01281 2.18808 A18 2.07518 0.00038 0.00037 0.00398 0.00468 2.07986 A19 1.96259 -0.00119 0.00104 -0.01355 -0.01275 1.94984 A20 2.12602 0.00128 -0.00286 0.03056 0.02780 2.15382 A21 2.19423 -0.00009 0.00078 -0.01566 -0.01476 2.17948 A22 1.96644 -0.00050 0.00005 0.00028 0.00029 1.96672 A23 2.13113 0.00097 0.00089 0.00841 0.00988 2.14101 A24 2.18560 -0.00046 -0.00200 -0.00874 -0.01016 2.17544 A25 2.15320 0.00027 -0.00005 0.02001 -0.00961 2.14358 A26 2.15906 0.00039 0.00082 0.01561 -0.01313 2.14592 A27 1.96058 0.00022 0.00133 0.02227 -0.00730 1.95327 A28 2.15284 0.00054 0.00139 0.00950 -0.00744 2.14540 A29 2.15551 -0.00002 -0.00132 0.01857 -0.00107 2.15444 A30 1.96928 -0.00004 0.00106 0.00537 -0.01243 1.95685 A31 2.01653 0.00256 -0.00044 0.03118 0.03071 2.04723 A32 1.70426 -0.00167 0.00165 -0.03574 -0.03398 1.67027 A33 1.86898 -0.00071 0.00000 -0.01251 -0.01259 1.85639 A34 1.93386 0.00027 -0.00031 0.00541 0.00454 1.93840 D1 3.13347 0.00081 -0.00871 0.03719 0.02847 -3.12125 D2 0.85713 0.00165 -0.00632 0.03962 0.03315 0.89028 D3 -1.04091 0.00026 -0.00340 0.00635 0.00313 -1.03778 D4 -0.05194 0.00007 -0.01867 0.05046 0.03176 -0.02018 D5 -2.32827 0.00092 -0.01628 0.05288 0.03644 -2.29184 D6 2.05687 -0.00048 -0.01336 0.01962 0.00642 2.06329 D7 0.00025 -0.00008 0.00310 -0.00433 -0.00131 -0.00106 D8 3.10518 -0.00108 -0.01365 0.01611 0.00226 3.10744 D9 -3.09388 0.00066 0.01375 -0.01906 -0.00525 -3.09914 D10 0.01105 -0.00034 -0.00300 0.00138 -0.00168 0.00936 D11 -0.77964 -0.00119 0.00219 -0.03908 -0.03669 -0.81633 D12 2.35741 -0.00024 0.02451 -0.05149 -0.02679 2.33062 D13 -3.04935 -0.00091 0.00417 -0.03681 -0.03259 -3.08195 D14 0.08770 0.00004 0.02650 -0.04922 -0.02269 0.06500 D15 1.14275 -0.00030 -0.00103 -0.00834 -0.00951 1.13324 D16 -2.00338 0.00065 0.02129 -0.02075 0.00039 -2.00299 D17 0.98511 -0.00102 0.00043 -0.00717 -0.00650 0.97861 D18 -1.01487 -0.00044 0.00010 0.00484 0.00492 -1.00995 D19 3.11144 -0.00028 -0.00021 -0.00323 -0.00329 3.10815 D20 1.11146 0.00030 -0.00053 0.00878 0.00813 1.11959 D21 -1.05316 -0.00036 -0.00178 0.00397 0.00206 -1.05110 D22 -3.05314 0.00021 -0.00211 0.01598 0.01348 -3.03966 D23 3.13250 -0.00105 0.00453 -0.04466 -0.04017 3.09233 D24 0.02474 -0.00009 0.02012 -0.06316 -0.04310 -0.01836 D25 -0.87830 -0.00162 0.00245 -0.02331 -0.02095 -0.89925 D26 2.29713 -0.00065 0.01804 -0.04181 -0.02388 2.27324 D27 1.13255 -0.00169 -0.00049 -0.01906 -0.01962 1.11293 D28 -1.97521 -0.00073 0.01511 -0.03756 -0.02255 -1.99776 D29 0.90134 0.00033 -0.00519 0.00605 0.00067 0.90201 D30 -2.26682 0.00026 -0.02126 0.05833 0.03720 -2.22962 D31 -3.10655 0.00035 -0.00719 0.02796 0.02059 -3.08596 D32 0.00848 0.00028 -0.02327 0.08024 0.05712 0.06559 D33 -1.13326 0.00105 -0.00241 0.00188 -0.00054 -1.13380 D34 1.98177 0.00098 -0.01848 0.05416 0.03598 2.01775 D35 -0.97937 0.00116 -0.00345 0.02613 0.02277 -0.95660 D36 -3.10248 0.00029 -0.00258 0.01530 0.01278 -3.08970 D37 1.08132 0.00020 -0.00111 0.00381 0.00276 1.08408 D38 -0.08257 0.00060 0.00319 0.01441 0.01747 -0.06510 D39 3.06373 -0.00039 -0.01975 0.02722 0.00727 3.07100 D40 3.08683 0.00065 0.02027 -0.04115 -0.02047 3.06636 D41 -0.05005 -0.00034 -0.00266 -0.02834 -0.03067 -0.08072 D42 3.10666 0.00253 0.02087 0.14557 0.16450 -3.01203 D43 0.08624 -0.00271 -0.00472 -0.21852 -0.22145 -0.13521 D44 -0.06518 0.00243 0.00255 0.20526 0.20602 0.14084 D45 -3.08559 -0.00281 -0.02305 -0.15883 -0.17993 3.01766 D46 -3.10924 -0.00328 -0.01788 -0.21259 -0.22674 2.94721 D47 -0.13373 0.00377 0.01875 0.25050 0.26545 0.13173 D48 0.02722 -0.00220 0.00718 -0.22657 -0.21560 -0.18837 D49 3.00274 0.00485 0.04380 0.23652 0.27659 -3.00386 D50 -0.02277 0.00021 0.00216 -0.00407 -0.00200 -0.02477 D51 1.92498 -0.00127 0.00282 -0.03286 -0.03009 1.89490 Item Value Threshold Converged? Maximum Force 0.005825 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.215164 0.001800 NO RMS Displacement 0.050133 0.001200 NO Predicted change in Energy=-5.278844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183173 -0.952252 0.002869 2 6 0 1.634678 -1.157849 -0.182319 3 6 0 0.803756 1.318847 -0.372807 4 6 0 -0.250735 0.282387 -0.089954 5 1 0 -0.442357 -1.818590 0.164078 6 1 0 -1.282343 0.589840 -0.009323 7 1 0 0.432241 2.355380 -0.499849 8 1 0 1.938934 -2.210313 -0.114510 9 6 0 1.943105 1.155475 0.639396 10 6 0 2.428192 -0.232490 0.693774 11 6 0 3.448423 -0.640852 1.418751 12 6 0 2.423388 2.173771 1.392310 13 1 0 4.126868 0.040193 1.910213 14 1 0 3.859754 -1.637296 1.345880 15 1 0 3.302666 2.079379 2.018542 16 1 0 2.127718 3.208530 1.256706 17 8 0 1.366049 1.051899 -1.656407 18 16 0 1.998018 -0.506770 -1.923406 19 8 0 1.161676 -1.256467 -2.818439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477644 0.000000 3 C 2.384145 2.619302 0.000000 4 C 1.311955 2.374362 1.505393 0.000000 5 H 1.080656 2.206954 3.418268 2.124936 0.000000 6 H 2.127424 3.404902 2.239505 1.079465 2.556596 7 H 3.354876 3.726857 1.108406 2.220759 4.315988 8 H 2.163144 1.097657 3.716224 3.317952 2.429322 9 C 2.818695 2.474230 1.532762 2.471268 3.842059 10 C 2.456730 1.501164 2.486571 2.838306 3.322100 11 C 3.572612 2.473941 3.747581 4.100284 4.254344 12 C 4.089149 3.768450 2.543569 3.595188 5.065570 13 H 4.491731 3.467710 4.229682 4.818998 5.232770 14 H 3.973690 2.741574 4.586043 4.758458 4.465164 15 H 4.794264 4.255070 3.541400 4.505729 5.714753 16 H 4.760827 4.623759 2.824728 4.004104 5.750744 17 O 2.858149 2.669847 1.426557 2.379058 3.850221 18 S 2.683776 1.894018 2.676471 3.006860 3.468990 19 O 3.001632 2.680035 3.569519 3.436220 3.432829 6 7 8 9 10 6 H 0.000000 7 H 2.509491 0.000000 8 H 4.269490 4.823294 0.000000 9 C 3.338307 2.240616 3.449192 0.000000 10 C 3.865054 3.479315 2.191913 1.471297 0.000000 11 C 5.092558 4.664310 2.663204 2.469852 1.316519 12 C 4.266832 2.752801 4.661051 1.354429 2.505608 13 H 5.765960 4.981843 3.735150 2.761821 2.107031 14 H 5.765230 5.576381 2.480049 3.460092 2.109050 15 H 5.230036 3.828552 4.981079 2.145705 2.804364 16 H 4.482062 2.586116 5.592829 2.151787 3.499685 17 O 3.152834 1.977040 3.653447 2.369479 2.881173 18 S 3.953105 3.559505 2.485489 3.055164 2.666442 19 O 4.156106 4.353547 2.970721 4.287740 3.871464 11 12 13 14 15 11 C 0.000000 12 C 2.995580 0.000000 13 H 1.079651 2.778889 0.000000 14 H 1.080464 4.073025 1.789914 0.000000 15 H 2.789383 1.083608 2.202118 3.817918 0.000000 16 H 4.072869 1.084682 3.802897 5.146836 1.798854 17 O 4.081457 3.416319 4.622386 4.739627 4.279189 18 S 3.645774 4.284882 4.419028 3.928407 4.891752 19 O 4.854068 5.575738 5.730083 4.976566 6.253647 16 17 18 19 16 H 0.000000 17 O 3.703704 0.000000 18 S 4.892177 1.702975 0.000000 19 O 6.121784 2.592420 1.436174 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550773 0.103025 1.715222 2 6 0 -0.329727 -0.958748 0.711623 3 6 0 0.385025 1.455324 -0.010964 4 6 0 -0.199061 1.318831 1.369767 5 1 0 -1.018527 -0.164310 2.652001 6 1 0 -0.324014 2.201969 1.977795 7 1 0 0.637361 2.488703 -0.322441 8 1 0 -0.660098 -1.950880 1.045358 9 6 0 1.514668 0.432306 -0.174374 10 6 0 1.077088 -0.924618 0.188939 11 6 0 1.817954 -2.006514 0.071283 12 6 0 2.761269 0.758270 -0.591761 13 1 0 2.757079 -2.017548 -0.461228 14 1 0 1.431658 -3.003278 0.228255 15 1 0 3.519564 0.017560 -0.816581 16 1 0 3.030207 1.742671 -0.959402 17 8 0 -0.617548 1.101346 -0.962074 18 16 0 -1.352010 -0.425557 -0.791026 19 8 0 -2.707418 -0.297999 -0.333646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6725461 0.9829326 0.8743930 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 352.2400381832 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005416 -0.001918 0.003744 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.259982289072E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 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 0.003459295 -0.038073663 0.002828713 2 6 0.009941021 -0.003814568 -0.006066756 3 6 -0.000715906 0.007919284 0.007282792 4 6 -0.018422029 0.039067643 -0.000122749 5 1 -0.001920781 -0.003851533 0.000782589 6 1 -0.001796580 0.002281459 0.000093080 7 1 -0.001165027 0.001212733 0.003570580 8 1 0.001632676 -0.003785648 0.000948663 9 6 0.001142695 0.028108429 0.017332190 10 6 -0.018649451 0.002785151 -0.008801608 11 6 0.035446608 -0.006141188 -0.004111642 12 6 0.002184565 -0.012730662 -0.028462671 13 1 -0.002754210 -0.000516310 0.009273592 14 1 -0.003121081 -0.003346724 0.007206457 15 1 -0.005457813 -0.001975710 0.004332054 16 1 -0.004858966 -0.003750344 0.004017015 17 8 0.008013002 -0.002438177 -0.012563712 18 16 0.006729334 0.008828236 0.015129296 19 8 -0.009687352 -0.009778407 -0.012667883 ------------------------------------------------------------------- Cartesian Forces: Max 0.039067643 RMS 0.012339252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042253844 RMS 0.007213456 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 6.53D-03 DEPred=-5.28D-03 R=-1.24D+00 Trust test=-1.24D+00 RLast= 6.66D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73511. Iteration 1 RMS(Cart)= 0.03740403 RMS(Int)= 0.00381792 Iteration 2 RMS(Cart)= 0.00381279 RMS(Int)= 0.00118001 Iteration 3 RMS(Cart)= 0.00001440 RMS(Int)= 0.00117994 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79234 0.01213 0.01506 0.00000 0.01507 2.80741 R2 2.47924 0.04225 0.05004 0.00000 0.05004 2.52927 R3 2.04214 0.00432 0.00398 0.00000 0.00398 2.04612 R4 2.07427 0.00414 0.00623 0.00000 0.00623 2.08050 R5 2.83679 0.00712 0.00485 0.00000 0.00487 2.84166 R6 3.57918 -0.00014 -0.00488 0.00000 -0.00491 3.57427 R7 2.84478 0.00370 -0.00314 0.00000 -0.00316 2.84162 R8 2.09458 0.00112 -0.00136 0.00000 -0.00136 2.09323 R9 2.89650 -0.00042 -0.00892 0.00000 -0.00892 2.88758 R10 2.69580 0.01422 0.04073 0.00000 0.04074 2.73654 R11 2.03989 0.00237 -0.00064 0.00000 -0.00064 2.03925 R12 2.78035 0.01515 0.00890 0.00000 0.00892 2.78927 R13 2.55950 -0.02794 -0.02909 0.00000 -0.02909 2.53041 R14 2.48786 0.03283 0.02458 0.00000 0.02458 2.51244 R15 2.04024 0.00216 0.00357 0.00000 0.00357 2.04382 R16 2.04178 0.00141 -0.00129 0.00000 -0.00129 2.04049 R17 2.04772 -0.00175 -0.00451 0.00000 -0.00451 2.04321 R18 2.04975 -0.00276 -0.00643 0.00000 -0.00643 2.04332 R19 3.21816 0.00370 0.00084 0.00000 0.00082 3.21898 R20 2.71398 0.01864 0.03642 0.00000 0.03642 2.75039 A1 2.03415 -0.00435 -0.00266 0.00000 -0.00261 2.03155 A2 2.06662 0.00147 -0.00373 0.00000 -0.00376 2.06286 A3 2.18162 0.00289 0.00629 0.00000 0.00626 2.18788 A4 1.98008 -0.00120 -0.00603 0.00000 -0.00606 1.97402 A5 1.93943 0.00104 0.01745 0.00000 0.01749 1.95692 A6 1.82949 -0.00011 -0.01499 0.00000 -0.01502 1.81447 A7 1.99158 0.00071 -0.00494 0.00000 -0.00497 1.98661 A8 1.91051 0.00189 0.02594 0.00000 0.02594 1.93645 A9 1.79587 -0.00245 -0.01867 0.00000 -0.01870 1.77718 A10 2.01596 -0.00329 -0.01398 0.00000 -0.01400 2.00196 A11 1.89993 0.00274 0.01777 0.00000 0.01777 1.91769 A12 1.89265 0.00120 -0.00544 0.00000 -0.00542 1.88723 A13 2.00922 -0.00057 -0.01304 0.00000 -0.01304 1.99618 A14 1.77622 0.00413 0.02145 0.00000 0.02144 1.79765 A15 1.85591 -0.00425 -0.00627 0.00000 -0.00631 1.84960 A16 2.01479 -0.00395 -0.00605 0.00000 -0.00602 2.00877 A17 2.18808 0.00367 0.00941 0.00000 0.00940 2.19748 A18 2.07986 0.00028 -0.00344 0.00000 -0.00345 2.07640 A19 1.94984 0.00471 0.00937 0.00000 0.00942 1.95927 A20 2.15382 -0.00630 -0.02044 0.00000 -0.02040 2.13342 A21 2.17948 0.00159 0.01085 0.00000 0.01089 2.19037 A22 1.96672 -0.00080 -0.00021 0.00000 -0.00018 1.96655 A23 2.14101 -0.00089 -0.00726 0.00000 -0.00727 2.13374 A24 2.17544 0.00168 0.00747 0.00000 0.00746 2.18290 A25 2.14358 0.00304 0.00707 0.00000 0.01301 2.15659 A26 2.14592 0.00271 0.00965 0.00000 0.01560 2.16152 A27 1.95327 -0.00179 0.00537 0.00000 0.01131 1.96459 A28 2.14540 0.00130 0.00547 0.00000 0.00912 2.15452 A29 2.15444 -0.00050 0.00079 0.00000 0.00444 2.15888 A30 1.95685 0.00149 0.00914 0.00000 0.01279 1.96964 A31 2.04723 -0.00088 -0.02257 0.00000 -0.02256 2.02468 A32 1.67027 0.00694 0.02498 0.00000 0.02497 1.69524 A33 1.85639 0.00105 0.00925 0.00000 0.00927 1.86566 A34 1.93840 0.00056 -0.00334 0.00000 -0.00323 1.93517 D1 -3.12125 -0.00057 -0.02093 0.00000 -0.02094 3.14100 D2 0.89028 -0.00144 -0.02437 0.00000 -0.02435 0.86593 D3 -1.03778 0.00101 -0.00230 0.00000 -0.00234 -1.04012 D4 -0.02018 -0.00026 -0.02335 0.00000 -0.02335 -0.04352 D5 -2.29184 -0.00112 -0.02679 0.00000 -0.02676 -2.31859 D6 2.06329 0.00132 -0.00472 0.00000 -0.00475 2.05854 D7 -0.00106 0.00020 0.00096 0.00000 0.00098 -0.00008 D8 3.10744 0.00010 -0.00166 0.00000 -0.00164 3.10581 D9 -3.09914 -0.00008 0.00386 0.00000 0.00386 -3.09528 D10 0.00936 -0.00018 0.00124 0.00000 0.00124 0.01061 D11 -0.81633 -0.00130 0.02697 0.00000 0.02693 -0.78940 D12 2.33062 -0.00084 0.01969 0.00000 0.01964 2.35026 D13 -3.08195 -0.00118 0.02396 0.00000 0.02395 -3.05800 D14 0.06500 -0.00071 0.01668 0.00000 0.01666 0.08166 D15 1.13324 -0.00226 0.00699 0.00000 0.00701 1.14025 D16 -2.00299 -0.00180 -0.00029 0.00000 -0.00028 -2.00328 D17 0.97861 0.00307 0.00478 0.00000 0.00473 0.98334 D18 -1.00995 -0.00031 -0.00361 0.00000 -0.00362 -1.01357 D19 3.10815 0.00259 0.00242 0.00000 0.00239 3.11054 D20 1.11959 -0.00080 -0.00598 0.00000 -0.00596 1.11363 D21 -1.05110 0.00297 -0.00151 0.00000 -0.00148 -1.05258 D22 -3.03966 -0.00041 -0.00991 0.00000 -0.00982 -3.04948 D23 3.09233 0.00159 0.02953 0.00000 0.02953 3.12186 D24 -0.01836 0.00161 0.03168 0.00000 0.03169 0.01333 D25 -0.89925 0.00047 0.01540 0.00000 0.01542 -0.88383 D26 2.27324 0.00049 0.01756 0.00000 0.01758 2.29082 D27 1.11293 -0.00247 0.01442 0.00000 0.01443 1.12736 D28 -1.99776 -0.00245 0.01658 0.00000 0.01659 -1.98117 D29 0.90201 0.00371 -0.00049 0.00000 -0.00046 0.90155 D30 -2.22962 0.00261 -0.02734 0.00000 -0.02739 -2.25701 D31 -3.08596 0.00113 -0.01514 0.00000 -0.01510 -3.10106 D32 0.06559 0.00003 -0.04199 0.00000 -0.04203 0.02357 D33 -1.13380 0.00320 0.00040 0.00000 0.00041 -1.13340 D34 2.01775 0.00210 -0.02645 0.00000 -0.02652 1.99123 D35 -0.95660 -0.00237 -0.01674 0.00000 -0.01676 -0.97335 D36 -3.08970 -0.00130 -0.00940 0.00000 -0.00941 -3.09911 D37 1.08408 -0.00081 -0.00203 0.00000 -0.00205 1.08203 D38 -0.06510 -0.00010 -0.01284 0.00000 -0.01281 -0.07792 D39 3.07100 -0.00058 -0.00535 0.00000 -0.00533 3.06568 D40 3.06636 0.00096 0.01505 0.00000 0.01495 3.08131 D41 -0.08072 0.00048 0.02254 0.00000 0.02244 -0.05828 D42 -3.01203 -0.00527 -0.12093 0.00000 -0.12093 -3.13296 D43 -0.13521 0.00624 0.16279 0.00000 0.16284 0.02763 D44 0.14084 -0.00652 -0.15145 0.00000 -0.15150 -0.01066 D45 3.01766 0.00498 0.13227 0.00000 0.13227 -3.13325 D46 2.94721 0.00780 0.16668 0.00000 0.16676 3.11397 D47 0.13173 -0.00745 -0.19513 0.00000 -0.19521 -0.06349 D48 -0.18837 0.00833 0.15849 0.00000 0.15857 -0.02981 D49 -3.00386 -0.00692 -0.20332 0.00000 -0.20341 3.07592 D50 -0.02477 -0.00209 0.00147 0.00000 0.00148 -0.02328 D51 1.89490 0.00229 0.02212 0.00000 0.02213 1.91703 Item Value Threshold Converged? Maximum Force 0.042254 0.000450 NO RMS Force 0.007213 0.000300 NO Maximum Displacement 0.160239 0.001800 NO RMS Displacement 0.037143 0.001200 NO Predicted change in Energy=-1.075623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187025 -0.961376 0.001612 2 6 0 1.646730 -1.164423 -0.185735 3 6 0 0.805672 1.328305 -0.364913 4 6 0 -0.254645 0.298997 -0.086657 5 1 0 -0.435200 -1.833986 0.155759 6 1 0 -1.283056 0.616213 -0.007548 7 1 0 0.430427 2.366494 -0.456166 8 1 0 1.950448 -2.219308 -0.101675 9 6 0 1.963415 1.160376 0.618116 10 6 0 2.462209 -0.228100 0.662518 11 6 0 3.512228 -0.640490 1.366106 12 6 0 2.454727 2.186058 1.324938 13 1 0 4.128019 0.018336 1.963167 14 1 0 3.825390 -1.671843 1.430675 15 1 0 3.277792 2.091037 2.019610 16 1 0 2.061199 3.191955 1.275206 17 8 0 1.356322 1.064414 -1.677993 18 16 0 1.980142 -0.501228 -1.925415 19 8 0 1.134362 -1.258613 -2.836098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485619 0.000000 3 C 2.399939 2.636888 0.000000 4 C 1.338434 2.401383 1.503721 0.000000 5 H 1.082762 2.213451 3.436706 2.154293 0.000000 6 H 2.156389 3.433083 2.235525 1.079126 2.597884 7 H 3.368015 3.744316 1.107688 2.209164 4.332181 8 H 2.168576 1.100951 3.737027 3.347316 2.430240 9 C 2.835043 2.480153 1.528043 2.481626 3.864367 10 C 2.480111 1.503742 2.494418 2.867122 3.351217 11 C 3.608571 2.482499 3.768027 4.145176 4.297855 12 C 4.098781 3.763073 2.512114 3.590863 5.087181 13 H 4.509874 3.489053 4.263093 4.846472 5.246026 14 H 3.972994 2.759858 4.619926 4.778409 4.450205 15 H 4.789821 4.256987 3.518393 4.486188 5.715423 16 H 4.731251 4.613477 2.782001 3.948039 5.722347 17 O 2.879610 2.697941 1.448113 2.390278 3.869485 18 S 2.672160 1.891422 2.676142 3.002610 3.455634 19 O 3.006392 2.701077 3.592622 3.451799 3.427213 6 7 8 9 10 6 H 0.000000 7 H 2.490133 0.000000 8 H 4.301697 4.844142 0.000000 9 C 3.350692 2.226848 3.455508 0.000000 10 C 3.897289 3.480159 2.193354 1.476019 0.000000 11 C 5.144023 4.675481 2.661992 2.490267 1.329527 12 C 4.267429 2.702347 4.657980 1.339033 2.503401 13 H 5.789724 5.003919 3.743319 2.792656 2.127755 14 H 5.779265 5.603044 2.482583 3.485494 2.129019 15 H 5.204403 3.783231 4.984052 2.134925 2.808073 16 H 4.411796 2.517629 5.584787 2.137439 3.497567 17 O 3.155564 2.011357 3.690609 2.376949 2.893366 18 S 3.946562 3.575491 2.505736 3.038216 2.646579 19 O 4.166483 4.393290 3.010980 4.297724 3.881423 11 12 13 14 15 11 C 0.000000 12 C 3.018174 0.000000 13 H 1.081541 2.811808 0.000000 14 H 1.079782 4.095522 1.797731 0.000000 15 H 2.818380 1.081219 2.241018 3.847853 0.000000 16 H 4.098949 1.081280 3.849272 5.176203 1.801738 17 O 4.101362 3.388536 4.694106 4.821537 4.291652 18 S 3.633289 4.243999 4.472627 4.004824 4.895606 19 O 4.867735 5.560876 5.798752 5.061397 6.276333 16 17 18 19 16 H 0.000000 17 O 3.707381 0.000000 18 S 4.887755 1.703409 0.000000 19 O 6.129389 2.605172 1.455445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569046 0.080031 1.720608 2 6 0 -0.322957 -0.979103 0.708313 3 6 0 0.390056 1.461096 0.008157 4 6 0 -0.212167 1.324004 1.379182 5 1 0 -1.053266 -0.200799 2.647452 6 1 0 -0.349035 2.209323 1.980838 7 1 0 0.664923 2.496004 -0.275368 8 1 0 -0.635567 -1.979576 1.045095 9 6 0 1.511830 0.439131 -0.171077 10 6 0 1.079399 -0.930867 0.167654 11 6 0 1.822948 -2.023807 0.025315 12 6 0 2.729473 0.784426 -0.608256 13 1 0 2.824046 -2.016823 -0.383934 14 1 0 1.508318 -3.009608 0.333751 15 1 0 3.534714 0.076848 -0.749520 16 1 0 3.017451 1.800306 -0.841115 17 8 0 -0.623875 1.114885 -0.966067 18 16 0 -1.335163 -0.422807 -0.789503 19 8 0 -2.716899 -0.307413 -0.347001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6523918 0.9849355 0.8716803 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4455278402 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 Lowest energy guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001276 -0.000437 0.000946 Ang= 0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004138 0.001482 -0.002799 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334820168980E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9990 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 -0.002003934 -0.005167987 0.001376435 2 6 0.002962832 0.000516823 -0.004800532 3 6 0.000079990 0.003384138 -0.002759506 4 6 -0.002894526 0.004660257 0.002022821 5 1 -0.001229628 -0.000668065 0.000318882 6 1 -0.000827451 0.000069521 0.000096626 7 1 -0.000134015 0.000781351 0.000439980 8 1 0.001278425 -0.001578809 -0.000618888 9 6 0.001770698 0.011637769 0.002830913 10 6 -0.005102533 -0.001965305 -0.001942402 11 6 0.006988714 -0.002792755 0.006800256 12 6 -0.003672409 -0.005296820 -0.002174300 13 1 0.000002850 0.000008344 0.000073699 14 1 0.001048537 -0.000195189 -0.001261644 15 1 0.000219752 -0.000136657 -0.000201335 16 1 0.000058820 -0.000361188 -0.000849791 17 8 0.001950498 -0.002437317 0.000638802 18 16 -0.000312699 0.000033961 0.000100383 19 8 -0.000183924 -0.000492071 -0.000090400 ------------------------------------------------------------------- Cartesian Forces: Max 0.011637769 RMS 0.002870662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010244073 RMS 0.001746364 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 ITU= 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00241 0.00336 0.00405 0.00412 Eigenvalues --- 0.00444 0.00719 0.01183 0.01471 0.03242 Eigenvalues --- 0.03886 0.04751 0.04882 0.06335 0.07120 Eigenvalues --- 0.07925 0.09149 0.10219 0.12394 0.12883 Eigenvalues --- 0.14652 0.15105 0.15959 0.15966 0.15996 Eigenvalues --- 0.16034 0.16067 0.18413 0.20811 0.22357 Eigenvalues --- 0.24891 0.25211 0.26528 0.27528 0.28321 Eigenvalues --- 0.28342 0.29770 0.30027 0.31172 0.31435 Eigenvalues --- 0.31563 0.31609 0.33848 0.37180 0.37213 Eigenvalues --- 0.37236 0.37380 0.45959 0.59859 0.65972 Eigenvalues --- 0.70835 RFO step: Lambda=-1.16905919D-03 EMin= 2.39516561D-03 Quartic linear search produced a step of -0.00037. Iteration 1 RMS(Cart)= 0.02596096 RMS(Int)= 0.00050842 Iteration 2 RMS(Cart)= 0.00056518 RMS(Int)= 0.00009002 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80741 0.00515 0.00000 0.01550 0.01555 2.82297 R2 2.52927 0.00605 0.00001 -0.00369 -0.00364 2.52563 R3 2.04612 0.00129 0.00000 0.00255 0.00255 2.04868 R4 2.08050 0.00182 0.00000 0.00653 0.00653 2.08703 R5 2.84166 0.00268 0.00000 0.00986 0.00989 2.85155 R6 3.57427 -0.00062 0.00000 -0.01479 -0.01485 3.55942 R7 2.84162 0.00248 0.00000 0.00822 0.00821 2.84983 R8 2.09323 0.00074 0.00000 0.00276 0.00276 2.09598 R9 2.88758 0.00061 0.00000 0.00210 0.00213 2.88971 R10 2.73654 0.00120 0.00001 0.00082 0.00082 2.73736 R11 2.03925 0.00082 0.00000 0.00130 0.00130 2.04055 R12 2.78927 0.00625 0.00000 0.01600 0.01607 2.80534 R13 2.53041 -0.00739 0.00000 -0.00741 -0.00742 2.52299 R14 2.51244 0.01024 0.00000 0.02279 0.02280 2.53524 R15 2.04382 0.00005 0.00000 -0.00178 -0.00178 2.04204 R16 2.04049 0.00042 0.00000 0.00013 0.00013 2.04062 R17 2.04321 0.00005 0.00000 0.00036 0.00036 2.04356 R18 2.04332 -0.00032 0.00000 -0.00076 -0.00077 2.04256 R19 3.21898 0.00051 0.00000 -0.01067 -0.01077 3.20820 R20 2.75039 0.00042 0.00000 0.00191 0.00192 2.75231 A1 2.03155 -0.00080 0.00000 -0.00312 -0.00323 2.02832 A2 2.06286 0.00103 0.00000 0.00893 0.00898 2.07184 A3 2.18788 -0.00025 0.00000 -0.00571 -0.00565 2.18223 A4 1.97402 0.00032 0.00000 0.00715 0.00718 1.98120 A5 1.95692 -0.00069 0.00000 -0.01949 -0.01969 1.93723 A6 1.81447 0.00038 0.00000 0.01113 0.01128 1.82575 A7 1.98661 -0.00005 0.00000 0.00111 0.00117 1.98778 A8 1.93645 -0.00033 0.00000 -0.01681 -0.01688 1.91957 A9 1.77718 0.00041 0.00000 0.01841 0.01856 1.79574 A10 2.00196 -0.00025 0.00000 0.00361 0.00361 2.00557 A11 1.91769 0.00005 0.00000 -0.01840 -0.01852 1.89917 A12 1.88723 -0.00008 0.00000 0.01120 0.01118 1.89841 A13 1.99618 -0.00040 0.00000 0.00051 0.00048 1.99666 A14 1.79765 0.00136 0.00000 0.00272 0.00261 1.80026 A15 1.84960 -0.00063 0.00000 0.00324 0.00339 1.85299 A16 2.00877 -0.00024 0.00000 0.00245 0.00215 2.01092 A17 2.19748 -0.00010 0.00000 -0.00678 -0.00681 2.19067 A18 2.07640 0.00032 0.00000 0.00343 0.00338 2.07978 A19 1.95927 0.00032 0.00000 -0.00303 -0.00321 1.95605 A20 2.13342 -0.00072 0.00000 0.00122 0.00095 2.13437 A21 2.19037 0.00039 0.00000 0.00244 0.00217 2.19253 A22 1.96655 -0.00060 0.00000 -0.00212 -0.00230 1.96425 A23 2.13374 0.00052 0.00000 -0.00229 -0.00253 2.13121 A24 2.18290 0.00008 0.00000 0.00447 0.00423 2.18713 A25 2.15659 0.00004 0.00000 -0.00067 -0.00075 2.15585 A26 2.16152 -0.00002 0.00000 -0.00352 -0.00360 2.15792 A27 1.96459 0.00001 0.00000 0.00486 0.00478 1.96937 A28 2.15452 0.00018 0.00000 0.00021 0.00021 2.15473 A29 2.15888 -0.00073 0.00000 -0.00581 -0.00582 2.15307 A30 1.96964 0.00056 0.00000 0.00549 0.00549 1.97513 A31 2.02468 0.00165 0.00000 0.01299 0.01297 2.03764 A32 1.69524 0.00052 0.00000 -0.00429 -0.00444 1.69079 A33 1.86566 -0.00027 0.00000 -0.00234 -0.00231 1.86335 A34 1.93517 0.00029 0.00000 0.00304 0.00305 1.93822 D1 3.14100 0.00045 0.00000 -0.00012 -0.00019 3.14081 D2 0.86593 0.00086 0.00000 0.00956 0.00949 0.87542 D3 -1.04012 0.00047 0.00000 -0.00953 -0.00953 -1.04965 D4 -0.04352 -0.00002 0.00000 0.00208 0.00205 -0.04147 D5 -2.31859 0.00039 0.00000 0.01176 0.01173 -2.30686 D6 2.05854 0.00000 0.00000 -0.00734 -0.00729 2.05125 D7 -0.00008 -0.00001 0.00000 0.02099 0.02095 0.02087 D8 3.10581 -0.00078 0.00000 -0.00911 -0.00902 3.09679 D9 -3.09528 0.00047 0.00000 0.01821 0.01814 -3.07713 D10 0.01061 -0.00030 0.00000 -0.01189 -0.01183 -0.00122 D11 -0.78940 -0.00118 0.00000 -0.03006 -0.02990 -0.81929 D12 2.35026 -0.00037 0.00000 0.00739 0.00741 2.35767 D13 -3.05800 -0.00096 0.00000 -0.02331 -0.02321 -3.08121 D14 0.08166 -0.00015 0.00000 0.01415 0.01409 0.09575 D15 1.14025 -0.00079 0.00000 -0.01523 -0.01519 1.12506 D16 -2.00328 0.00002 0.00000 0.02222 0.02211 -1.98116 D17 0.98334 0.00002 0.00000 -0.00352 -0.00351 0.97983 D18 -1.01357 -0.00042 0.00000 -0.00449 -0.00445 -1.01802 D19 3.11054 0.00046 0.00000 0.00283 0.00281 3.11335 D20 1.11363 0.00002 0.00000 0.00186 0.00188 1.11551 D21 -1.05258 0.00048 0.00000 0.00670 0.00661 -1.04597 D22 -3.04948 0.00004 0.00000 0.00573 0.00567 -3.04381 D23 3.12186 -0.00037 0.00000 -0.02274 -0.02275 3.09911 D24 0.01333 0.00035 0.00000 0.00535 0.00540 0.01873 D25 -0.88383 -0.00111 0.00000 -0.03571 -0.03570 -0.91953 D26 2.29082 -0.00038 0.00000 -0.00762 -0.00754 2.28328 D27 1.12736 -0.00187 0.00000 -0.03545 -0.03548 1.09188 D28 -1.98117 -0.00115 0.00000 -0.00736 -0.00732 -1.98850 D29 0.90155 0.00116 0.00000 0.01042 0.01030 0.91186 D30 -2.25701 0.00085 0.00000 0.04938 0.04924 -2.20777 D31 -3.10106 0.00051 0.00000 -0.00081 -0.00083 -3.10189 D32 0.02357 0.00020 -0.00001 0.03815 0.03810 0.06167 D33 -1.13340 0.00156 0.00000 0.00470 0.00464 -1.12876 D34 1.99123 0.00126 0.00000 0.04366 0.04357 2.03480 D35 -0.97335 0.00026 0.00000 0.01309 0.01318 -0.96017 D36 -3.09911 -0.00014 0.00000 0.00217 0.00218 -3.09693 D37 1.08203 -0.00004 0.00000 -0.00108 -0.00108 1.08095 D38 -0.07792 0.00040 0.00000 0.01769 0.01766 -0.06026 D39 3.06568 -0.00043 0.00000 -0.02100 -0.02106 3.04461 D40 3.08131 0.00073 0.00000 -0.02276 -0.02282 3.05849 D41 -0.05828 -0.00011 0.00000 -0.06146 -0.06154 -0.11982 D42 -3.13296 0.00039 -0.00002 -0.05688 -0.05695 3.09328 D43 0.02763 -0.00033 0.00002 -0.04973 -0.04976 -0.02213 D44 -0.01066 0.00005 -0.00002 -0.01265 -0.01262 -0.02327 D45 -3.13325 -0.00067 0.00002 -0.00550 -0.00543 -3.13868 D46 3.11397 -0.00041 0.00002 0.01845 0.01848 3.13244 D47 -0.06349 0.00090 -0.00003 0.04347 0.04345 -0.02004 D48 -0.02981 0.00050 0.00002 0.06068 0.06070 0.03089 D49 3.07592 0.00181 -0.00003 0.08570 0.08567 -3.12159 D50 -0.02328 -0.00037 0.00000 -0.00106 -0.00103 -0.02432 D51 1.91703 -0.00035 0.00000 -0.00475 -0.00478 1.91225 Item Value Threshold Converged? Maximum Force 0.010244 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.110511 0.001800 NO RMS Displacement 0.025997 0.001200 NO Predicted change in Energy=-6.083048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184684 -0.950887 0.012618 2 6 0 1.648624 -1.163119 -0.195773 3 6 0 0.816433 1.334405 -0.382697 4 6 0 -0.245815 0.311962 -0.065678 5 1 0 -0.448985 -1.815482 0.174605 6 1 0 -1.273866 0.630748 0.020801 7 1 0 0.446779 2.374800 -0.488232 8 1 0 1.955522 -2.221374 -0.120784 9 6 0 1.969476 1.171156 0.608366 10 6 0 2.458855 -0.229065 0.669141 11 6 0 3.524842 -0.648378 1.367505 12 6 0 2.434671 2.189748 1.335400 13 1 0 4.125759 0.001827 1.987048 14 1 0 3.867891 -1.672230 1.378310 15 1 0 3.219312 2.086798 2.072409 16 1 0 2.048518 3.196708 1.263239 17 8 0 1.365615 1.045509 -1.691602 18 16 0 1.979291 -0.518659 -1.934492 19 8 0 1.125598 -1.281646 -2.834677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493850 0.000000 3 C 2.403734 2.639148 0.000000 4 C 1.336506 2.404514 1.508065 0.000000 5 H 1.084113 2.227717 3.440008 2.150589 0.000000 6 H 2.151513 3.435959 2.242162 1.079811 2.586142 7 H 3.373387 3.747910 1.109146 2.216650 4.335921 8 H 2.183529 1.104407 3.742951 3.356593 2.456350 9 C 2.836100 2.489663 1.529171 2.469830 3.867442 10 C 2.474651 1.508975 2.499669 2.854454 3.349152 11 C 3.617165 2.495794 3.785513 4.146579 4.310040 12 C 4.083599 3.768829 2.510411 3.560070 5.069988 13 H 4.509779 3.501142 4.282883 4.839476 5.245555 14 H 3.993928 2.768045 4.631673 4.790062 4.483843 15 H 4.762272 4.263058 3.516741 4.441685 5.682064 16 H 4.715981 4.614837 2.774042 3.918130 5.704796 17 O 2.878291 2.682468 1.448548 2.403835 3.867915 18 S 2.683033 1.883564 2.682191 3.022166 3.467933 19 O 3.016920 2.692846 3.598821 3.476739 3.438032 6 7 8 9 10 6 H 0.000000 7 H 2.502289 0.000000 8 H 4.310869 4.851406 0.000000 9 C 3.340140 2.229325 3.470031 0.000000 10 C 3.884948 3.488276 2.201505 1.484521 0.000000 11 C 5.145617 4.696576 2.674338 2.511206 1.341590 12 C 4.232244 2.703995 4.669909 1.335108 2.509011 13 H 5.780797 5.029205 3.754398 2.813832 2.137466 14 H 5.795188 5.618402 2.491184 3.504517 2.137997 15 H 5.149546 3.785071 4.996760 2.131646 2.812592 16 H 4.377903 2.511722 5.592833 2.130251 3.501035 17 O 3.173517 2.014789 3.672599 2.381236 2.897035 18 S 3.965771 3.579436 2.487839 3.053145 2.663221 19 O 4.191472 4.397295 2.989495 4.310790 3.893872 11 12 13 14 15 11 C 0.000000 12 C 3.040470 0.000000 13 H 1.080602 2.841025 0.000000 14 H 1.079849 4.119567 1.799868 0.000000 15 H 2.841025 1.081408 2.275091 3.877205 0.000000 16 H 4.120084 1.080875 3.878930 5.199031 1.804831 17 O 4.109701 3.408064 4.715944 4.803316 4.322991 18 S 3.648114 4.270249 4.500744 3.983992 4.937743 19 O 4.880136 5.581558 5.822138 5.042022 6.309481 16 17 18 19 16 H 0.000000 17 O 3.718211 0.000000 18 S 4.902471 1.697709 0.000000 19 O 6.140061 2.603821 1.456460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544514 0.106356 1.724512 2 6 0 -0.332795 -0.967177 0.707511 3 6 0 0.398557 1.461179 -0.022775 4 6 0 -0.164565 1.337921 1.370768 5 1 0 -1.020915 -0.152361 2.663346 6 1 0 -0.283717 2.227761 1.970751 7 1 0 0.672898 2.492106 -0.326303 8 1 0 -0.661192 -1.965809 1.046044 9 6 0 1.517258 0.433029 -0.195343 10 6 0 1.078528 -0.936134 0.174399 11 6 0 1.809036 -2.051425 0.024903 12 6 0 2.740897 0.772813 -0.607373 13 1 0 2.817981 -2.056547 -0.362013 14 1 0 1.455705 -3.037580 0.287065 15 1 0 3.557429 0.069168 -0.694562 16 1 0 3.021746 1.784192 -0.865301 17 8 0 -0.631380 1.100335 -0.975306 18 16 0 -1.355052 -0.422664 -0.777853 19 8 0 -2.730308 -0.292546 -0.316317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6501813 0.9806187 0.8658760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0543100154 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004297 -0.003731 0.003892 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337968525835E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9990 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 0.003023102 -0.008030848 0.000583189 2 6 0.000733021 0.001014396 0.000124890 3 6 0.000768919 0.001215628 -0.001276985 4 6 -0.002694488 0.007668619 -0.002736125 5 1 0.000347110 -0.000529014 0.000448716 6 1 -0.000247085 0.000799321 0.000740330 7 1 0.000077926 -0.000456838 0.000096589 8 1 -0.000037310 0.000148046 0.000511972 9 6 -0.000291026 0.000920159 0.003779934 10 6 0.006639549 -0.003431214 0.000635177 11 6 -0.005981392 0.002859272 -0.003102878 12 6 -0.001936043 -0.002805259 -0.000153545 13 1 -0.000253617 0.000156261 -0.000443017 14 1 -0.000519334 0.000162236 0.000121425 15 1 0.000826651 0.000332243 -0.000807039 16 1 0.000283528 0.000279960 -0.000283402 17 8 0.000010626 0.000257680 0.001339355 18 16 -0.000851623 -0.000377264 0.000220374 19 8 0.000101486 -0.000183382 0.000201040 ------------------------------------------------------------------- Cartesian Forces: Max 0.008030848 RMS 0.002282700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008142613 RMS 0.001262902 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 11 DE= -3.15D-04 DEPred=-6.08D-04 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.0182D+00 6.0969D-01 Trust test= 5.18D-01 RLast= 2.03D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00246 0.00324 0.00411 0.00444 Eigenvalues --- 0.00486 0.00766 0.01195 0.01436 0.03175 Eigenvalues --- 0.03812 0.04810 0.04908 0.05895 0.07080 Eigenvalues --- 0.07815 0.09039 0.10191 0.12230 0.12816 Eigenvalues --- 0.14645 0.15034 0.15930 0.15978 0.16026 Eigenvalues --- 0.16046 0.16069 0.18391 0.20736 0.22346 Eigenvalues --- 0.24912 0.25375 0.27415 0.27719 0.28313 Eigenvalues --- 0.29168 0.29778 0.30835 0.31433 0.31556 Eigenvalues --- 0.31599 0.32906 0.37118 0.37210 0.37232 Eigenvalues --- 0.37393 0.43987 0.47974 0.60372 0.66248 Eigenvalues --- 0.69941 RFO step: Lambda=-7.08575681D-04 EMin= 2.32159025D-03 Quartic linear search produced a step of -0.31558. Iteration 1 RMS(Cart)= 0.02899924 RMS(Int)= 0.00194846 Iteration 2 RMS(Cart)= 0.00176127 RMS(Int)= 0.00115834 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00115834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 -0.00074 -0.00491 0.01331 0.00840 2.83136 R2 2.52563 0.00811 0.00115 0.01017 0.01139 2.53702 R3 2.04868 0.00029 -0.00081 0.00197 0.00116 2.04984 R4 2.08703 -0.00012 -0.00206 0.00382 0.00176 2.08878 R5 2.85155 -0.00139 -0.00312 0.00452 0.00148 2.85303 R6 3.55942 -0.00064 0.00469 -0.01109 -0.00643 3.55299 R7 2.84983 -0.00067 -0.00259 0.00640 0.00388 2.85370 R8 2.09598 -0.00046 -0.00087 0.00180 0.00094 2.09692 R9 2.88971 0.00033 -0.00067 0.00373 0.00296 2.89268 R10 2.73736 -0.00088 -0.00026 -0.00281 -0.00308 2.73428 R11 2.04055 0.00053 -0.00041 0.00145 0.00104 2.04159 R12 2.80534 -0.00011 -0.00507 0.01390 0.00882 2.81415 R13 2.52299 -0.00264 0.00234 -0.00876 -0.00642 2.51657 R14 2.53524 -0.00814 -0.00719 -0.00052 -0.00772 2.52752 R15 2.04204 -0.00030 0.00056 -0.00194 -0.00138 2.04066 R16 2.04062 -0.00032 -0.00004 0.00006 0.00002 2.04064 R17 2.04356 0.00002 -0.00011 0.00083 0.00072 2.04428 R18 2.04256 0.00018 0.00024 0.00020 0.00044 2.04300 R19 3.20820 0.00082 0.00340 -0.00789 -0.00455 3.20366 R20 2.75231 -0.00009 -0.00061 0.00212 0.00152 2.75383 A1 2.02832 -0.00082 0.00102 -0.00236 -0.00129 2.02703 A2 2.07184 -0.00017 -0.00283 0.00498 0.00198 2.07382 A3 2.18223 0.00099 0.00178 -0.00164 -0.00003 2.18220 A4 1.98120 -0.00043 -0.00227 0.00641 0.00416 1.98536 A5 1.93723 0.00032 0.00621 -0.01718 -0.01096 1.92627 A6 1.82575 -0.00011 -0.00356 0.01292 0.00935 1.83510 A7 1.98778 0.00001 -0.00037 0.00239 0.00200 1.98978 A8 1.91957 0.00057 0.00533 -0.01480 -0.00949 1.91008 A9 1.79574 -0.00035 -0.00586 0.01147 0.00564 1.80138 A10 2.00557 -0.00039 -0.00114 0.00495 0.00376 2.00933 A11 1.89917 0.00001 0.00585 -0.02213 -0.01632 1.88285 A12 1.89841 -0.00003 -0.00353 0.00807 0.00465 1.90306 A13 1.99666 0.00039 -0.00015 0.00190 0.00181 1.99847 A14 1.80026 0.00039 -0.00082 0.00078 -0.00008 1.80018 A15 1.85299 -0.00037 -0.00107 0.00939 0.00826 1.86125 A16 2.01092 -0.00089 -0.00068 -0.00092 -0.00193 2.00898 A17 2.19067 0.00104 0.00215 0.00097 0.00245 2.19312 A18 2.07978 -0.00011 -0.00107 0.00304 0.00131 2.08109 A19 1.95605 0.00041 0.00101 -0.00250 -0.00160 1.95445 A20 2.13437 0.00011 -0.00030 0.00186 0.00173 2.13609 A21 2.19253 -0.00051 -0.00068 0.00051 -0.00001 2.19252 A22 1.96425 0.00093 0.00073 -0.00117 -0.00080 1.96345 A23 2.13121 0.00069 0.00080 0.00075 0.00120 2.13241 A24 2.18713 -0.00161 -0.00133 0.00176 0.00007 2.18720 A25 2.15585 -0.00033 0.00024 -0.00162 -0.00225 2.15359 A26 2.15792 -0.00011 0.00114 -0.00312 -0.00285 2.15507 A27 1.96937 0.00044 -0.00151 0.00412 0.00174 1.97111 A28 2.15473 0.00011 -0.00006 0.00198 -0.00477 2.14995 A29 2.15307 0.00003 0.00184 -0.00183 -0.00668 2.14638 A30 1.97513 -0.00011 -0.00173 0.00439 -0.00415 1.97099 A31 2.03764 0.00035 -0.00409 0.01430 0.01013 2.04777 A32 1.69079 0.00054 0.00140 -0.00500 -0.00371 1.68709 A33 1.86335 -0.00019 0.00073 -0.00028 0.00054 1.86389 A34 1.93822 0.00065 -0.00096 0.00691 0.00595 1.94416 D1 3.14081 -0.00015 0.00006 0.02068 0.02069 -3.12168 D2 0.87542 -0.00009 -0.00300 0.02706 0.02405 0.89947 D3 -1.04965 0.00023 0.00301 0.01455 0.01752 -1.03213 D4 -0.04147 0.00001 -0.00065 0.04558 0.04495 0.00348 D5 -2.30686 0.00008 -0.00370 0.05196 0.04830 -2.25856 D6 2.05125 0.00040 0.00230 0.03945 0.04177 2.09302 D7 0.02087 -0.00035 -0.00661 -0.01659 -0.02314 -0.00227 D8 3.09679 0.00036 0.00285 0.03924 0.04218 3.13896 D9 -3.07713 -0.00049 -0.00573 -0.04344 -0.04914 -3.12628 D10 -0.00122 0.00022 0.00373 0.01240 0.01618 0.01496 D11 -0.81929 -0.00009 0.00943 0.00119 0.01058 -0.80872 D12 2.35767 -0.00036 -0.00234 -0.03848 -0.04082 2.31685 D13 -3.08121 0.00021 0.00733 0.00552 0.01282 -3.06839 D14 0.09575 -0.00006 -0.00445 -0.03415 -0.03858 0.05717 D15 1.12506 -0.00026 0.00480 0.01489 0.01967 1.14473 D16 -1.98116 -0.00053 -0.00698 -0.02479 -0.03173 -2.01289 D17 0.97983 0.00102 0.00111 0.00459 0.00566 0.98548 D18 -1.01802 0.00017 0.00140 -0.00086 0.00053 -1.01748 D19 3.11335 0.00076 -0.00089 0.01195 0.01102 3.12437 D20 1.11551 -0.00009 -0.00059 0.00650 0.00589 1.12140 D21 -1.04597 0.00085 -0.00208 0.01397 0.01185 -1.03412 D22 -3.04381 0.00000 -0.00179 0.00852 0.00673 -3.03709 D23 3.09911 0.00047 0.00718 -0.00156 0.00569 3.10480 D24 0.01873 -0.00025 -0.00171 -0.05352 -0.05519 -0.03646 D25 -0.91953 0.00068 0.01127 -0.01446 -0.00309 -0.92262 D26 2.28328 -0.00004 0.00238 -0.06643 -0.06397 2.21931 D27 1.09188 0.00023 0.01120 -0.01087 0.00039 1.09227 D28 -1.98850 -0.00048 0.00231 -0.06284 -0.06049 -2.04898 D29 0.91186 0.00081 -0.00325 0.04068 0.03747 0.94932 D30 -2.20777 0.00008 -0.01554 0.04671 0.03121 -2.17656 D31 -3.10189 0.00060 0.00026 0.02961 0.02990 -3.07199 D32 0.06167 -0.00013 -0.01202 0.03565 0.02365 0.08532 D33 -1.12876 0.00103 -0.00146 0.03731 0.03588 -1.09288 D34 2.03480 0.00030 -0.01375 0.04334 0.02963 2.06442 D35 -0.96017 -0.00050 -0.00416 0.02240 0.01817 -0.94200 D36 -3.09693 -0.00024 -0.00069 0.01223 0.01151 -3.08541 D37 1.08095 -0.00070 0.00034 0.00555 0.00580 1.08675 D38 -0.06026 -0.00062 -0.00557 -0.03080 -0.03634 -0.09660 D39 3.04461 -0.00028 0.00665 0.01035 0.01701 3.06162 D40 3.05849 0.00015 0.00720 -0.03706 -0.02982 3.02867 D41 -0.11982 0.00049 0.01942 0.00409 0.02353 -0.09629 D42 3.09328 0.00144 0.01797 0.14135 0.15882 -3.03108 D43 -0.02213 0.00004 0.01570 -0.08762 -0.07137 -0.09350 D44 -0.02327 0.00060 0.00398 0.14827 0.15170 0.12843 D45 -3.13868 -0.00081 0.00171 -0.08071 -0.07849 3.06601 D46 3.13244 -0.00001 -0.00583 0.06055 0.05470 -3.09604 D47 -0.02004 -0.00013 -0.01371 -0.01567 -0.02934 -0.04938 D48 0.03089 -0.00038 -0.01915 0.01571 -0.00348 0.02740 D49 -3.12159 -0.00050 -0.02704 -0.06051 -0.08752 3.07407 D50 -0.02432 -0.00043 0.00033 -0.01909 -0.01889 -0.04321 D51 1.91225 -0.00023 0.00151 -0.01978 -0.01837 1.89388 Item Value Threshold Converged? Maximum Force 0.008143 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.107132 0.001800 NO RMS Displacement 0.029130 0.001200 NO Predicted change in Energy=-4.621286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198018 -0.952918 0.015803 2 6 0 1.663019 -1.161021 -0.219455 3 6 0 0.819442 1.338117 -0.394389 4 6 0 -0.241262 0.312657 -0.072227 5 1 0 -0.425659 -1.815343 0.225293 6 1 0 -1.262875 0.635732 0.066010 7 1 0 0.450807 2.379049 -0.503341 8 1 0 1.978119 -2.218662 -0.157204 9 6 0 1.957636 1.170082 0.615285 10 6 0 2.472337 -0.226954 0.647659 11 6 0 3.518069 -0.649239 1.366717 12 6 0 2.394703 2.175432 1.371391 13 1 0 4.085164 -0.007395 2.024409 14 1 0 3.829576 -1.682059 1.415093 15 1 0 3.260290 2.098826 2.015717 16 1 0 2.036923 3.190112 1.265513 17 8 0 1.375862 1.047991 -1.698151 18 16 0 1.978014 -0.515485 -1.957003 19 8 0 1.115020 -1.276098 -2.851612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498293 0.000000 3 C 2.408997 2.643466 0.000000 4 C 1.342533 2.412403 1.510116 0.000000 5 H 1.084729 2.233498 3.446533 2.156596 0.000000 6 H 2.158828 3.445383 2.245296 1.080361 2.595009 7 H 3.381629 3.752619 1.109641 2.221440 4.346496 8 H 2.191073 1.105336 3.748262 3.367558 2.467209 9 C 2.821836 2.493518 1.530739 2.458251 3.839915 10 C 2.469573 1.509756 2.503472 2.858852 3.331629 11 C 3.597211 2.493807 3.785983 4.138644 4.267978 12 C 4.055813 3.768033 2.510084 3.535856 5.019389 13 H 4.476428 3.497508 4.280879 4.818327 5.181989 14 H 3.959529 2.763548 4.632126 4.771031 4.420454 15 H 4.763434 4.263082 3.513549 4.450929 5.666794 16 H 4.701919 4.612732 2.769011 3.906331 5.674588 17 O 2.885930 2.673712 1.446918 2.408201 3.891503 18 S 2.692897 1.880163 2.686985 3.027108 3.497097 19 O 3.027773 2.691058 3.599921 3.476870 3.483077 6 7 8 9 10 6 H 0.000000 7 H 2.509984 0.000000 8 H 4.324515 4.857102 0.000000 9 C 3.310426 2.232366 3.475737 0.000000 10 C 3.877415 3.493227 2.204304 1.489186 0.000000 11 C 5.118634 4.698483 2.675233 2.511878 1.337507 12 C 4.177628 2.708286 4.670996 1.331711 2.510234 13 H 5.731532 5.029233 3.753502 2.810420 2.131867 14 H 5.755453 5.620416 2.487560 3.504078 2.132694 15 H 5.138192 3.783830 5.000625 2.126190 2.810997 16 H 4.341927 2.510465 5.593069 2.123583 3.499667 17 O 3.200805 2.013706 3.661728 2.388588 2.886272 18 S 3.990142 3.581036 2.477921 3.075421 2.666808 19 O 4.221611 4.394958 2.982147 4.325872 3.897167 11 12 13 14 15 11 C 0.000000 12 C 3.039858 0.000000 13 H 1.079870 2.837044 0.000000 14 H 1.079859 4.115946 1.800304 0.000000 15 H 2.835403 1.081787 2.262003 3.870391 0.000000 16 H 4.116388 1.081107 3.872371 5.193653 1.802869 17 O 4.106466 3.425091 4.723517 4.813125 4.295130 18 S 3.665621 4.300333 4.533197 4.019976 4.925582 19 O 4.895089 5.602178 5.848670 5.073302 6.299459 16 17 18 19 16 H 0.000000 17 O 3.716045 0.000000 18 S 4.911163 1.695301 0.000000 19 O 6.143912 2.607661 1.457263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511481 0.086564 1.728362 2 6 0 -0.334703 -0.975742 0.686663 3 6 0 0.399981 1.461069 -0.027553 4 6 0 -0.142829 1.328290 1.375364 5 1 0 -0.933291 -0.188269 2.689184 6 1 0 -0.205701 2.206020 2.002115 7 1 0 0.670567 2.493146 -0.332352 8 1 0 -0.668756 -1.978006 1.011692 9 6 0 1.522694 0.434311 -0.196207 10 6 0 1.071548 -0.944947 0.138143 11 6 0 1.807027 -2.053625 0.000924 12 6 0 2.750941 0.776926 -0.580236 13 1 0 2.828097 -2.049751 -0.350529 14 1 0 1.471737 -3.032775 0.309050 15 1 0 3.525908 0.054620 -0.799239 16 1 0 3.015471 1.781914 -0.878253 17 8 0 -0.636400 1.100531 -0.970686 18 16 0 -1.377519 -0.411249 -0.772409 19 8 0 -2.743949 -0.273530 -0.285050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6567226 0.9766214 0.8619357 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 350.9335034471 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003838 -0.004351 0.001731 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.327620931994E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9991 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 0.002511913 -0.001309426 -0.000247176 2 6 -0.001128796 0.001604826 -0.000355069 3 6 -0.001768296 -0.001525294 0.000176293 4 6 0.000709955 0.001315155 0.000744878 5 1 0.000763965 0.000081771 -0.000898814 6 1 0.000183724 0.000040170 -0.001027626 7 1 0.000141612 -0.000958698 0.000180157 8 1 -0.000649132 0.000566456 0.001134862 9 6 -0.000264365 -0.004378972 -0.000606178 10 6 -0.000617806 -0.000633396 0.000481318 11 6 -0.005810782 0.000484189 0.002723226 12 6 0.010006154 0.003657188 -0.010121314 13 1 0.001581996 0.000651019 -0.001436462 14 1 0.001591533 0.000423645 -0.001784852 15 1 -0.003371772 -0.000962963 0.004605367 16 1 -0.003068113 -0.000215868 0.003759667 17 8 0.000159972 0.001742601 0.001615451 18 16 -0.001458732 -0.000953598 0.000334118 19 8 0.000486971 0.000371196 0.000722154 ------------------------------------------------------------------- Cartesian Forces: Max 0.010121314 RMS 0.002587125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005303280 RMS 0.001233212 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 12 11 DE= 1.03D-03 DEPred=-4.62D-04 R=-2.24D+00 Trust test=-2.24D+00 RLast= 3.33D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76969. Iteration 1 RMS(Cart)= 0.02255487 RMS(Int)= 0.00094971 Iteration 2 RMS(Cart)= 0.00103788 RMS(Int)= 0.00020492 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00020492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83136 -0.00322 -0.00646 0.00000 -0.00646 2.82490 R2 2.53702 0.00056 -0.00877 0.00000 -0.00878 2.52824 R3 2.04984 -0.00068 -0.00090 0.00000 -0.00090 2.04894 R4 2.08878 -0.00066 -0.00135 0.00000 -0.00135 2.08743 R5 2.85303 -0.00161 -0.00114 0.00000 -0.00115 2.85187 R6 3.55299 -0.00123 0.00495 0.00000 0.00495 3.55795 R7 2.85370 -0.00146 -0.00298 0.00000 -0.00299 2.85071 R8 2.09692 -0.00096 -0.00072 0.00000 -0.00072 2.09620 R9 2.89268 -0.00032 -0.00228 0.00000 -0.00227 2.89041 R10 2.73428 -0.00189 0.00237 0.00000 0.00237 2.73665 R11 2.04159 -0.00029 -0.00080 0.00000 -0.00080 2.04079 R12 2.81415 -0.00265 -0.00679 0.00000 -0.00679 2.80737 R13 2.51657 0.00204 0.00494 0.00000 0.00494 2.52151 R14 2.52752 -0.00282 0.00594 0.00000 0.00594 2.53346 R15 2.04066 0.00034 0.00107 0.00000 0.00107 2.04172 R16 2.04064 -0.00003 -0.00001 0.00000 -0.00001 2.04062 R17 2.04428 0.00011 -0.00055 0.00000 -0.00055 2.04373 R18 2.04300 0.00044 -0.00034 0.00000 -0.00034 2.04266 R19 3.20366 -0.00005 0.00350 0.00000 0.00352 3.20717 R20 2.75383 -0.00093 -0.00117 0.00000 -0.00117 2.75266 A1 2.02703 0.00008 0.00099 0.00000 0.00099 2.02802 A2 2.07382 -0.00068 -0.00153 0.00000 -0.00150 2.07232 A3 2.18220 0.00060 0.00002 0.00000 0.00005 2.18225 A4 1.98536 -0.00054 -0.00320 0.00000 -0.00321 1.98216 A5 1.92627 0.00064 0.00844 0.00000 0.00845 1.93472 A6 1.83510 -0.00021 -0.00719 0.00000 -0.00720 1.82790 A7 1.98978 -0.00008 -0.00154 0.00000 -0.00153 1.98824 A8 1.91008 0.00054 0.00730 0.00000 0.00731 1.91739 A9 1.80138 -0.00033 -0.00434 0.00000 -0.00436 1.79702 A10 2.00933 -0.00003 -0.00290 0.00000 -0.00289 2.00645 A11 1.88285 0.00032 0.01256 0.00000 0.01257 1.89542 A12 1.90306 0.00020 -0.00358 0.00000 -0.00360 1.89946 A13 1.99847 0.00024 -0.00140 0.00000 -0.00141 1.99707 A14 1.80018 -0.00033 0.00006 0.00000 0.00007 1.80025 A15 1.86125 -0.00048 -0.00636 0.00000 -0.00636 1.85489 A16 2.00898 -0.00034 0.00149 0.00000 0.00157 2.01055 A17 2.19312 0.00044 -0.00188 0.00000 -0.00176 2.19135 A18 2.08109 -0.00010 -0.00100 0.00000 -0.00088 2.08021 A19 1.95445 0.00007 0.00123 0.00000 0.00126 1.95571 A20 2.13609 0.00026 -0.00133 0.00000 -0.00134 2.13475 A21 2.19252 -0.00035 0.00001 0.00000 0.00000 2.19252 A22 1.96345 0.00042 0.00061 0.00000 0.00069 1.96414 A23 2.13241 0.00103 -0.00092 0.00000 -0.00085 2.13156 A24 2.18720 -0.00145 -0.00006 0.00000 0.00002 2.18722 A25 2.15359 0.00007 0.00173 0.00000 0.00189 2.15549 A26 2.15507 0.00031 0.00219 0.00000 0.00235 2.15743 A27 1.97111 -0.00010 -0.00134 0.00000 -0.00118 1.96993 A28 2.14995 0.00107 0.00368 0.00000 0.00487 2.15482 A29 2.14638 0.00107 0.00514 0.00000 0.00634 2.15272 A30 1.97099 -0.00070 0.00319 0.00000 0.00438 1.97537 A31 2.04777 -0.00054 -0.00780 0.00000 -0.00778 2.03999 A32 1.68709 0.00007 0.00285 0.00000 0.00288 1.68997 A33 1.86389 -0.00015 -0.00041 0.00000 -0.00043 1.86345 A34 1.94416 0.00024 -0.00458 0.00000 -0.00458 1.93959 D1 -3.12168 -0.00055 -0.01593 0.00000 -0.01592 -3.13759 D2 0.89947 -0.00054 -0.01851 0.00000 -0.01850 0.88097 D3 -1.03213 -0.00033 -0.01348 0.00000 -0.01348 -1.04561 D4 0.00348 -0.00048 -0.03460 0.00000 -0.03460 -0.03112 D5 -2.25856 -0.00046 -0.03717 0.00000 -0.03718 -2.29575 D6 2.09302 -0.00025 -0.03215 0.00000 -0.03216 2.06086 D7 -0.00227 0.00022 0.01781 0.00000 0.01780 0.01553 D8 3.13896 0.00005 -0.03246 0.00000 -0.03248 3.10648 D9 -3.12628 0.00015 0.03782 0.00000 0.03782 -3.08845 D10 0.01496 -0.00002 -0.01245 0.00000 -0.01246 0.00249 D11 -0.80872 -0.00007 -0.00814 0.00000 -0.00814 -0.81686 D12 2.31685 0.00035 0.03142 0.00000 0.03142 2.34827 D13 -3.06839 0.00019 -0.00987 0.00000 -0.00987 -3.07826 D14 0.05717 0.00061 0.02970 0.00000 0.02970 0.08687 D15 1.14473 -0.00021 -0.01514 0.00000 -0.01514 1.12959 D16 -2.01289 0.00020 0.02442 0.00000 0.02442 -1.98847 D17 0.98548 0.00061 -0.00435 0.00000 -0.00435 0.98114 D18 -1.01748 0.00036 -0.00041 0.00000 -0.00041 -1.01789 D19 3.12437 0.00013 -0.00848 0.00000 -0.00847 3.11590 D20 1.12140 -0.00012 -0.00454 0.00000 -0.00453 1.11687 D21 -1.03412 0.00011 -0.00912 0.00000 -0.00911 -1.04323 D22 -3.03709 -0.00013 -0.00518 0.00000 -0.00517 -3.04226 D23 3.10480 0.00013 -0.00438 0.00000 -0.00439 3.10041 D24 -0.03646 0.00029 0.04248 0.00000 0.04247 0.00601 D25 -0.92262 0.00072 0.00238 0.00000 0.00236 -0.92026 D26 2.21931 0.00087 0.04924 0.00000 0.04922 2.26853 D27 1.09227 0.00043 -0.00030 0.00000 -0.00031 1.09196 D28 -2.04898 0.00059 0.04656 0.00000 0.04655 -2.00243 D29 0.94932 -0.00089 -0.02884 0.00000 -0.02884 0.92049 D30 -2.17656 -0.00027 -0.02403 0.00000 -0.02402 -2.20058 D31 -3.07199 -0.00046 -0.02302 0.00000 -0.02302 -3.09501 D32 0.08532 0.00016 -0.01820 0.00000 -0.01821 0.06711 D33 -1.09288 -0.00104 -0.02762 0.00000 -0.02762 -1.12050 D34 2.06442 -0.00041 -0.02280 0.00000 -0.02280 2.04162 D35 -0.94200 0.00005 -0.01399 0.00000 -0.01398 -0.95598 D36 -3.08541 0.00016 -0.00886 0.00000 -0.00886 -3.09427 D37 1.08675 0.00027 -0.00446 0.00000 -0.00445 1.08230 D38 -0.09660 0.00042 0.02797 0.00000 0.02796 -0.06863 D39 3.06162 -0.00004 -0.01309 0.00000 -0.01309 3.04853 D40 3.02867 -0.00022 0.02295 0.00000 0.02295 3.05162 D41 -0.09629 -0.00068 -0.01811 0.00000 -0.01811 -0.11440 D42 -3.03108 -0.00530 -0.12224 0.00000 -0.12223 3.12987 D43 -0.09350 0.00378 0.05493 0.00000 0.05492 -0.03858 D44 0.12843 -0.00460 -0.11677 0.00000 -0.11675 0.01168 D45 3.06601 0.00449 0.06041 0.00000 0.06040 3.12642 D46 -3.09604 -0.00213 -0.04210 0.00000 -0.04210 -3.13814 D47 -0.04938 0.00182 0.02258 0.00000 0.02258 -0.02680 D48 0.02740 -0.00164 0.00268 0.00000 0.00269 0.03009 D49 3.07407 0.00231 0.06737 0.00000 0.06737 3.14143 D50 -0.04321 -0.00026 0.01454 0.00000 0.01456 -0.02865 D51 1.89388 -0.00033 0.01414 0.00000 0.01415 1.90804 Item Value Threshold Converged? Maximum Force 0.005303 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.083781 0.001800 NO RMS Displacement 0.022461 0.001200 NO Predicted change in Energy=-1.073714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187657 -0.951433 0.013259 2 6 0 1.651891 -1.162691 -0.201289 3 6 0 0.816996 1.335239 -0.385557 4 6 0 -0.244835 0.312052 -0.067333 5 1 0 -0.443865 -1.815648 0.186239 6 1 0 -1.271648 0.631797 0.031079 7 1 0 0.447524 2.375736 -0.491923 8 1 0 1.960723 -2.220808 -0.129186 9 6 0 1.966658 1.171001 0.609829 10 6 0 2.461873 -0.228574 0.664089 11 6 0 3.523252 -0.648454 1.367307 12 6 0 2.425365 2.186677 1.343598 13 1 0 4.116570 -0.000130 1.995787 14 1 0 3.859356 -1.674477 1.386994 15 1 0 3.229626 2.089261 2.060052 16 1 0 2.046139 3.195783 1.264237 17 8 0 1.367868 1.046016 -1.693264 18 16 0 1.978937 -0.518014 -1.939768 19 8 0 1.123116 -1.280514 -2.838644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494872 0.000000 3 C 2.404993 2.640201 0.000000 4 C 1.337886 2.406322 1.508531 0.000000 5 H 1.084255 2.229064 3.441629 2.151980 0.000000 6 H 2.153255 3.438207 2.242956 1.079938 2.588298 7 H 3.375322 3.749058 1.109260 2.217754 4.338453 8 H 2.185261 1.104621 3.744237 3.359121 2.458799 9 C 2.832926 2.490605 1.529539 2.467194 3.861363 10 C 2.473492 1.509147 2.500577 2.855437 3.345213 11 C 3.612677 2.495381 3.785682 4.144785 4.300614 12 C 4.077361 3.768714 2.510333 3.554562 5.058711 13 H 4.502416 3.500476 4.282662 4.834850 5.231456 14 H 3.986391 2.767214 4.632093 4.785996 4.469838 15 H 4.763272 4.263579 3.517148 4.444786 5.679262 16 H 4.713630 4.615138 2.773849 3.916319 5.698828 17 O 2.880091 2.680494 1.448174 2.404822 3.873503 18 S 2.685303 1.882784 2.683324 3.023275 3.474728 19 O 3.019393 2.692420 3.599099 3.476741 3.448437 6 7 8 9 10 6 H 0.000000 7 H 2.504078 0.000000 8 H 4.314077 4.852790 0.000000 9 C 3.333515 2.230025 3.471390 0.000000 10 C 3.883312 3.489469 2.202143 1.485594 0.000000 11 C 5.139612 4.697080 2.674563 2.511408 1.340650 12 C 4.219983 2.704946 4.670215 1.334326 2.509283 13 H 5.769948 5.029447 3.754277 2.813280 2.136265 14 H 5.786589 5.619178 2.490399 3.504717 2.136865 15 H 5.148048 3.786124 4.997957 2.131064 2.812564 16 H 4.370631 2.512398 5.593603 2.129392 3.501319 17 O 3.179934 2.014549 3.670144 2.382942 2.894571 18 S 3.971475 3.579843 2.485568 3.058328 2.664033 19 O 4.198469 4.396782 2.987792 4.314332 3.894610 11 12 13 14 15 11 C 0.000000 12 C 3.040376 0.000000 13 H 1.080433 2.840361 0.000000 14 H 1.079851 4.119069 1.800063 0.000000 15 H 2.839224 1.081495 2.270761 3.874957 0.000000 16 H 4.119544 1.080928 3.877591 5.198295 1.805091 17 O 4.109015 3.412029 4.717932 4.805892 4.317625 18 S 3.652214 4.277283 4.508467 3.992585 4.935653 19 O 4.883664 5.586450 5.828540 5.049578 6.307931 16 17 18 19 16 H 0.000000 17 O 3.718651 0.000000 18 S 4.905350 1.697163 0.000000 19 O 6.141893 2.604715 1.456645 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537038 0.101806 1.725482 2 6 0 -0.333257 -0.969196 0.702705 3 6 0 0.398854 1.461193 -0.023851 4 6 0 -0.159664 1.335690 1.371847 5 1 0 -1.001026 -0.160570 2.669666 6 1 0 -0.265986 2.222919 1.978301 7 1 0 0.672325 2.492398 -0.327639 8 1 0 -0.662928 -1.968705 1.038093 9 6 0 1.518518 0.433391 -0.195510 10 6 0 1.076922 -0.938189 0.166089 11 6 0 1.808643 -2.051927 0.019418 12 6 0 2.743265 0.773915 -0.601050 13 1 0 2.820513 -2.055087 -0.359324 14 1 0 1.459558 -3.036734 0.292133 15 1 0 3.551210 0.064665 -0.718614 16 1 0 3.021263 1.783701 -0.868363 17 8 0 -0.632539 1.100412 -0.974257 18 16 0 -1.360241 -0.420041 -0.776691 19 8 0 -2.733527 -0.288165 -0.309240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6516463 0.9796518 0.8649212 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0213838218 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 Lowest energy guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000887 -0.000983 0.000400 Ang= -0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002951 0.003368 -0.001331 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338977699814E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9990 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 0.002908473 -0.006461076 0.000403576 2 6 0.000298974 0.001162747 0.000004950 3 6 0.000206570 0.000584240 -0.000920840 4 6 -0.001934171 0.006185591 -0.001937190 5 1 0.000452809 -0.000379558 0.000142162 6 1 -0.000126795 0.000620456 0.000334291 7 1 0.000093417 -0.000574320 0.000115060 8 1 -0.000179380 0.000247999 0.000651954 9 6 -0.000285944 -0.000204123 0.002840537 10 6 0.004990941 -0.002768722 0.000640244 11 6 -0.005921723 0.002305302 -0.001765944 12 6 0.000921748 -0.001384647 -0.002393739 13 1 0.000150702 0.000264338 -0.000695150 14 1 -0.000054393 0.000246336 -0.000331300 15 1 -0.000274641 0.000051689 0.000320691 16 1 -0.000490674 0.000070706 0.000615947 17 8 0.000047276 0.000593247 0.001400877 18 16 -0.000991243 -0.000504972 0.000254026 19 8 0.000188055 -0.000055233 0.000319848 ------------------------------------------------------------------- Cartesian Forces: Max 0.006461076 RMS 0.001868659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006958574 RMS 0.001047714 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 12 11 13 ITU= 0 -1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00267 0.00406 0.00432 0.00442 Eigenvalues --- 0.00621 0.01173 0.01365 0.02964 0.03249 Eigenvalues --- 0.04169 0.04831 0.04965 0.05984 0.07072 Eigenvalues --- 0.07804 0.08987 0.10198 0.12248 0.12787 Eigenvalues --- 0.14581 0.15025 0.15955 0.15972 0.16034 Eigenvalues --- 0.16046 0.16056 0.18378 0.20711 0.21969 Eigenvalues --- 0.24917 0.25395 0.27355 0.27742 0.28300 Eigenvalues --- 0.28983 0.29751 0.30891 0.31448 0.31535 Eigenvalues --- 0.31591 0.32853 0.37123 0.37205 0.37223 Eigenvalues --- 0.37400 0.39654 0.46316 0.59903 0.65116 Eigenvalues --- 0.69387 RFO step: Lambda=-8.44033907D-04 EMin= 2.31439808D-03 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.04169471 RMS(Int)= 0.00131403 Iteration 2 RMS(Cart)= 0.00133788 RMS(Int)= 0.00062752 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00062751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82490 -0.00132 0.00000 0.01018 0.01016 2.83506 R2 2.52824 0.00634 0.00000 0.02674 0.02687 2.55511 R3 2.04894 0.00006 0.00000 0.00151 0.00151 2.05045 R4 2.08743 -0.00025 0.00000 0.00190 0.00190 2.08933 R5 2.85187 -0.00145 0.00000 -0.00160 -0.00147 2.85040 R6 3.55795 -0.00079 0.00000 -0.00747 -0.00757 3.55038 R7 2.85071 -0.00086 0.00000 0.00399 0.00412 2.85483 R8 2.09620 -0.00058 0.00000 0.00007 0.00007 2.09627 R9 2.89041 0.00015 0.00000 0.00358 0.00346 2.89387 R10 2.73665 -0.00111 0.00000 -0.00302 -0.00300 2.73365 R11 2.04079 0.00033 0.00000 0.00145 0.00145 2.04224 R12 2.80737 -0.00071 0.00000 0.01213 0.01214 2.81951 R13 2.52151 -0.00171 0.00000 -0.01129 -0.01129 2.51022 R14 2.53346 -0.00696 0.00000 -0.02141 -0.02141 2.51205 R15 2.04172 -0.00016 0.00000 -0.00155 -0.00155 2.04017 R16 2.04062 -0.00026 0.00000 -0.00028 -0.00028 2.04034 R17 2.04373 0.00000 0.00000 0.00090 0.00090 2.04463 R18 2.04266 0.00019 0.00000 0.00076 0.00076 2.04342 R19 3.20717 0.00060 0.00000 -0.00394 -0.00407 3.20310 R20 2.75266 -0.00028 0.00000 0.00542 0.00542 2.75808 A1 2.02802 -0.00061 0.00000 -0.00200 -0.00195 2.02607 A2 2.07232 -0.00029 0.00000 0.00049 0.00031 2.07263 A3 2.18225 0.00090 0.00000 0.00237 0.00219 2.18444 A4 1.98216 -0.00045 0.00000 0.00340 0.00344 1.98559 A5 1.93472 0.00039 0.00000 -0.01072 -0.01089 1.92382 A6 1.82790 -0.00012 0.00000 0.00981 0.00988 1.83777 A7 1.98824 -0.00001 0.00000 0.00071 0.00073 1.98898 A8 1.91739 0.00056 0.00000 -0.00627 -0.00630 1.91109 A9 1.79702 -0.00034 0.00000 0.00394 0.00403 1.80106 A10 2.00645 -0.00031 0.00000 0.00356 0.00343 2.00988 A11 1.89542 0.00008 0.00000 -0.01880 -0.01885 1.87657 A12 1.89946 0.00003 0.00000 0.00419 0.00434 1.90380 A13 1.99707 0.00035 0.00000 0.00110 0.00121 1.99827 A14 1.80025 0.00022 0.00000 0.00314 0.00306 1.80331 A15 1.85489 -0.00039 0.00000 0.00941 0.00928 1.86418 A16 2.01055 -0.00077 0.00000 -0.00374 -0.00472 2.00582 A17 2.19135 0.00091 0.00000 0.00682 0.00538 2.19673 A18 2.08021 -0.00012 0.00000 0.00099 -0.00042 2.07979 A19 1.95571 0.00033 0.00000 -0.00068 -0.00117 1.95455 A20 2.13475 0.00014 0.00000 0.00099 0.00112 2.13587 A21 2.19252 -0.00046 0.00000 0.00011 0.00025 2.19277 A22 1.96414 0.00081 0.00000 0.00020 -0.00068 1.96346 A23 2.13156 0.00077 0.00000 0.00479 0.00413 2.13569 A24 2.18722 -0.00157 0.00000 -0.00346 -0.00411 2.18311 A25 2.15549 -0.00026 0.00000 -0.00132 -0.00443 2.15106 A26 2.15743 -0.00005 0.00000 -0.00016 -0.00327 2.15416 A27 1.96993 0.00032 0.00000 0.00507 0.00194 1.97187 A28 2.15482 0.00011 0.00000 0.00200 0.00085 2.15567 A29 2.15272 0.00010 0.00000 -0.00043 -0.00158 2.15114 A30 1.97537 -0.00019 0.00000 0.00037 -0.00078 1.97459 A31 2.03999 0.00015 0.00000 0.01198 0.01179 2.05178 A32 1.68997 0.00042 0.00000 -0.00266 -0.00305 1.68692 A33 1.86345 -0.00018 0.00000 0.00187 0.00209 1.86554 A34 1.93959 0.00055 0.00000 0.00976 0.00976 1.94934 D1 -3.13759 -0.00025 0.00000 0.02814 0.02799 -3.10961 D2 0.88097 -0.00019 0.00000 0.03372 0.03362 0.91459 D3 -1.04561 0.00010 0.00000 0.02876 0.02869 -1.01692 D4 -0.03112 -0.00010 0.00000 0.05346 0.05345 0.02233 D5 -2.29575 -0.00005 0.00000 0.05904 0.05908 -2.23666 D6 2.06086 0.00025 0.00000 0.05409 0.05415 2.11501 D7 0.01553 -0.00022 0.00000 -0.04101 -0.04093 -0.02540 D8 3.10648 0.00029 0.00000 0.05414 0.05450 -3.12221 D9 -3.08845 -0.00035 0.00000 -0.06808 -0.06818 3.12655 D10 0.00249 0.00017 0.00000 0.02708 0.02724 0.02974 D11 -0.81686 -0.00009 0.00000 0.02342 0.02341 -0.79345 D12 2.34827 -0.00020 0.00000 -0.04406 -0.04422 2.30405 D13 -3.07826 0.00021 0.00000 0.02763 0.02765 -3.05061 D14 0.08687 0.00009 0.00000 -0.03986 -0.03999 0.04688 D15 1.12959 -0.00024 0.00000 0.03233 0.03232 1.16191 D16 -1.98847 -0.00036 0.00000 -0.03516 -0.03531 -2.02378 D17 0.98114 0.00092 0.00000 0.01262 0.01246 0.99359 D18 -1.01789 0.00021 0.00000 0.00262 0.00255 -1.01535 D19 3.11590 0.00061 0.00000 0.01911 0.01899 3.13489 D20 1.11687 -0.00010 0.00000 0.00910 0.00908 1.12596 D21 -1.04323 0.00068 0.00000 0.01908 0.01901 -1.02422 D22 -3.04226 -0.00003 0.00000 0.00907 0.00910 -3.03315 D23 3.10041 0.00039 0.00000 0.01808 0.01811 3.11852 D24 0.00601 -0.00013 -0.00001 -0.07078 -0.07064 -0.06462 D25 -0.92026 0.00069 0.00000 0.00591 0.00610 -0.91416 D26 2.26853 0.00017 -0.00001 -0.08295 -0.08265 2.18588 D27 1.09196 0.00028 0.00000 0.00921 0.00925 1.10121 D28 -2.00243 -0.00023 -0.00001 -0.07965 -0.07950 -2.08193 D29 0.92049 0.00042 0.00000 0.05365 0.05367 0.97416 D30 -2.20058 0.00000 0.00000 0.03212 0.03208 -2.16851 D31 -3.09501 0.00035 0.00000 0.04299 0.04308 -3.05193 D32 0.06711 -0.00007 0.00000 0.02146 0.02148 0.08859 D33 -1.12050 0.00055 0.00000 0.05318 0.05322 -1.06728 D34 2.04162 0.00013 0.00000 0.03164 0.03163 2.07325 D35 -0.95598 -0.00037 0.00000 0.02629 0.02617 -0.92981 D36 -3.09427 -0.00015 0.00000 0.01833 0.01827 -3.07600 D37 1.08230 -0.00048 0.00000 0.01139 0.01121 1.09352 D38 -0.06863 -0.00038 0.00000 -0.05914 -0.05912 -0.12776 D39 3.04853 -0.00022 0.00000 0.01104 0.01082 3.05935 D40 3.05162 0.00006 0.00000 -0.03673 -0.03667 3.01495 D41 -0.11440 0.00022 0.00000 0.03345 0.03327 -0.08113 D42 3.12987 -0.00010 0.00002 0.01348 0.01356 -3.13976 D43 -0.03858 0.00089 -0.00001 0.10887 0.10887 0.07029 D44 0.01168 -0.00059 0.00001 -0.01107 -0.01107 0.00061 D45 3.12642 0.00040 -0.00001 0.08432 0.08425 -3.07252 D46 -3.13814 -0.00049 0.00001 -0.05937 -0.05923 3.08581 D47 -0.02680 0.00031 0.00000 0.09802 0.09785 0.07105 D48 0.03009 -0.00066 0.00000 -0.13584 -0.13567 -0.10558 D49 3.14143 0.00014 -0.00001 0.02155 0.02141 -3.12034 D50 -0.02865 -0.00040 0.00000 -0.03193 -0.03220 -0.06085 D51 1.90804 -0.00025 0.00000 -0.02838 -0.02860 1.87944 Item Value Threshold Converged? Maximum Force 0.006959 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.172611 0.001800 NO RMS Displacement 0.041884 0.001200 NO Predicted change in Energy=-4.711119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194556 -0.939009 0.027881 2 6 0 1.658039 -1.166847 -0.210978 3 6 0 0.841295 1.344111 -0.420671 4 6 0 -0.236162 0.336857 -0.093920 5 1 0 -0.433181 -1.789821 0.271613 6 1 0 -1.249261 0.680448 0.059372 7 1 0 0.488633 2.388589 -0.544096 8 1 0 1.962492 -2.226869 -0.133071 9 6 0 1.962412 1.169920 0.607848 10 6 0 2.477549 -0.229959 0.640970 11 6 0 3.506642 -0.648329 1.371056 12 6 0 2.397876 2.172899 1.362116 13 1 0 4.133344 0.016417 1.946313 14 1 0 3.869193 -1.665281 1.360139 15 1 0 3.189323 2.070928 2.092783 16 1 0 1.954798 3.159218 1.350555 17 8 0 1.407278 1.028366 -1.713956 18 16 0 1.977398 -0.549364 -1.956410 19 8 0 1.100981 -1.309453 -2.842039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500248 0.000000 3 C 2.414976 2.648764 0.000000 4 C 1.352105 2.421327 1.510709 0.000000 5 H 1.085053 2.234768 3.453270 2.166838 0.000000 6 H 2.169848 3.455138 2.245287 1.080704 2.610222 7 H 3.389181 3.757605 1.109296 2.222069 4.355942 8 H 2.193190 1.105625 3.753891 3.377618 2.468608 9 C 2.812341 2.494714 1.531372 2.453610 3.822563 10 C 2.467932 1.508367 2.506413 2.868026 3.322941 11 C 3.585879 2.487775 3.779442 4.138276 4.246643 12 C 4.039650 3.765088 2.507621 3.525514 4.990714 13 H 4.484113 3.490151 4.266494 4.832992 5.188474 14 H 3.975593 2.757907 4.625570 4.793411 4.439687 15 H 4.721458 4.258559 3.515530 4.418441 5.598622 16 H 4.652246 4.608828 2.769792 3.853899 5.599960 17 O 2.894004 2.672225 1.446588 2.409066 3.907934 18 S 2.695878 1.878779 2.689697 3.025575 3.509089 19 O 3.032371 2.693164 3.601647 3.471376 3.504174 6 7 8 9 10 6 H 0.000000 7 H 2.510418 0.000000 8 H 4.336459 4.862473 0.000000 9 C 3.294731 2.232522 3.476656 0.000000 10 C 3.880233 3.495277 2.202741 1.492020 0.000000 11 C 5.109283 4.690315 2.671812 2.504628 1.329320 12 C 4.150441 2.706543 4.667236 1.328351 2.510005 13 H 5.742292 5.011312 3.750835 2.799107 2.122799 14 H 5.778668 5.611431 2.486074 3.498588 2.124624 15 H 5.076339 3.787844 4.993054 2.126536 2.812199 16 H 4.251758 2.516588 5.586693 2.123436 3.501900 17 O 3.212933 2.015610 3.661149 2.391440 2.876550 18 S 3.998392 3.583659 2.477663 3.087326 2.664311 19 O 4.231020 4.396705 2.987032 4.334867 3.897640 11 12 13 14 15 11 C 0.000000 12 C 3.031298 0.000000 13 H 1.079613 2.829054 0.000000 14 H 1.079701 4.110523 1.800412 0.000000 15 H 2.831244 1.081970 2.265754 3.867589 0.000000 16 H 4.111698 1.081332 3.870167 5.190452 1.805362 17 O 4.090957 3.428332 4.674724 4.771459 4.330575 18 S 3.663388 4.312787 4.494380 3.977896 4.972992 19 O 4.896371 5.611027 5.820779 5.044592 6.335662 16 17 18 19 16 H 0.000000 17 O 3.772471 0.000000 18 S 4.968914 1.695008 0.000000 19 O 6.186749 2.613769 1.459514 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491765 0.117219 1.728791 2 6 0 -0.337410 -0.964556 0.700841 3 6 0 0.408616 1.458412 -0.066377 4 6 0 -0.130220 1.361234 1.341620 5 1 0 -0.885138 -0.143487 2.705842 6 1 0 -0.160051 2.249433 1.956546 7 1 0 0.684977 2.480909 -0.396014 8 1 0 -0.673759 -1.959308 1.046884 9 6 0 1.528168 0.422675 -0.204038 10 6 0 1.061745 -0.952808 0.137460 11 6 0 1.791584 -2.057810 0.021720 12 6 0 2.757249 0.750394 -0.586759 13 1 0 2.774341 -2.073975 -0.424923 14 1 0 1.420187 -3.043442 0.259097 15 1 0 3.561210 0.033945 -0.691669 16 1 0 3.070515 1.769762 -0.765733 17 8 0 -0.630613 1.077405 -0.997749 18 16 0 -1.390776 -0.418134 -0.755748 19 8 0 -2.752846 -0.256435 -0.256951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6630723 0.9761572 0.8599824 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 350.9203232551 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.004038 -0.005238 0.004919 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.329064842347E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9990 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 -0.000426805 0.009008857 -0.002032303 2 6 -0.003864620 0.001741096 -0.000441017 3 6 -0.002143098 -0.003390409 -0.000293145 4 6 0.005459802 -0.008889540 0.004707310 5 1 0.000726523 0.000900751 -0.001633143 6 1 0.000556695 -0.001024484 -0.002137829 7 1 0.000227087 -0.000944722 -0.000111076 8 1 -0.000895163 0.000639458 0.001061191 9 6 0.001685801 -0.006548900 -0.006850376 10 6 -0.011164224 0.004055546 -0.001739216 11 6 0.011774126 -0.000156248 -0.004002758 12 6 -0.001336603 0.002328076 0.006591943 13 1 -0.001012265 -0.000303090 0.003398752 14 1 -0.001169331 -0.001030620 0.002747962 15 1 0.000501672 0.000533193 -0.000381174 16 1 0.001923512 0.001187582 -0.001556316 17 8 0.000072906 0.001811104 0.001281847 18 16 -0.002523149 -0.001521369 -0.000862262 19 8 0.001607132 0.001603719 0.002251611 ------------------------------------------------------------------- Cartesian Forces: Max 0.011774126 RMS 0.003655264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010816046 RMS 0.001906834 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 12 11 14 13 DE= 9.91D-04 DEPred=-4.71D-04 R=-2.10D+00 Trust test=-2.10D+00 RLast= 3.49D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76932. Iteration 1 RMS(Cart)= 0.03236228 RMS(Int)= 0.00069388 Iteration 2 RMS(Cart)= 0.00078781 RMS(Int)= 0.00011127 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00011127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 -0.00427 -0.00782 0.00000 -0.00781 2.82725 R2 2.55511 -0.01082 -0.02067 0.00000 -0.02070 2.53441 R3 2.05045 -0.00149 -0.00116 0.00000 -0.00116 2.04929 R4 2.08933 -0.00078 -0.00146 0.00000 -0.00146 2.08787 R5 2.85040 -0.00045 0.00113 0.00000 0.00111 2.85151 R6 3.55038 -0.00148 0.00582 0.00000 0.00584 3.55622 R7 2.85483 -0.00151 -0.00317 0.00000 -0.00319 2.85164 R8 2.09627 -0.00095 -0.00005 0.00000 -0.00005 2.09621 R9 2.89387 -0.00076 -0.00266 0.00000 -0.00264 2.89123 R10 2.73365 -0.00238 0.00231 0.00000 0.00230 2.73596 R11 2.04224 -0.00115 -0.00111 0.00000 -0.00111 2.04112 R12 2.81951 -0.00416 -0.00934 0.00000 -0.00934 2.81017 R13 2.51022 0.00606 0.00869 0.00000 0.00869 2.51891 R14 2.51205 0.00907 0.01647 0.00000 0.01647 2.52852 R15 2.04017 0.00104 0.00119 0.00000 0.00119 2.04137 R16 2.04034 0.00055 0.00022 0.00000 0.00022 2.04056 R17 2.04463 0.00006 -0.00069 0.00000 -0.00069 2.04394 R18 2.04342 0.00031 -0.00059 0.00000 -0.00059 2.04283 R19 3.20310 -0.00159 0.00313 0.00000 0.00315 3.20626 R20 2.75808 -0.00317 -0.00417 0.00000 -0.00417 2.75391 A1 2.02607 0.00108 0.00150 0.00000 0.00149 2.02756 A2 2.07263 -0.00067 -0.00024 0.00000 -0.00020 2.07243 A3 2.18444 -0.00041 -0.00168 0.00000 -0.00165 2.18279 A4 1.98559 -0.00024 -0.00264 0.00000 -0.00265 1.98294 A5 1.92382 0.00068 0.00838 0.00000 0.00841 1.93223 A6 1.83777 -0.00041 -0.00760 0.00000 -0.00761 1.83016 A7 1.98898 -0.00032 -0.00057 0.00000 -0.00057 1.98841 A8 1.91109 0.00008 0.00485 0.00000 0.00486 1.91594 A9 1.80106 0.00024 -0.00310 0.00000 -0.00312 1.79794 A10 2.00988 0.00069 -0.00264 0.00000 -0.00262 2.00726 A11 1.87657 -0.00015 0.01450 0.00000 0.01451 1.89108 A12 1.90380 0.00008 -0.00334 0.00000 -0.00337 1.90044 A13 1.99827 -0.00011 -0.00093 0.00000 -0.00095 1.99733 A14 1.80331 -0.00111 -0.00235 0.00000 -0.00234 1.80097 A15 1.86418 0.00059 -0.00714 0.00000 -0.00712 1.85706 A16 2.00582 0.00100 0.00363 0.00000 0.00381 2.00963 A17 2.19673 -0.00090 -0.00414 0.00000 -0.00389 2.19284 A18 2.07979 -0.00005 0.00032 0.00000 0.00058 2.08036 A19 1.95455 -0.00043 0.00090 0.00000 0.00099 1.95553 A20 2.13587 0.00062 -0.00086 0.00000 -0.00089 2.13499 A21 2.19277 -0.00019 -0.00019 0.00000 -0.00021 2.19255 A22 1.96346 -0.00083 0.00052 0.00000 0.00068 1.96414 A23 2.13569 0.00136 -0.00317 0.00000 -0.00306 2.13263 A24 2.18311 -0.00052 0.00316 0.00000 0.00327 2.18639 A25 2.15106 0.00066 0.00341 0.00000 0.00396 2.15502 A26 2.15416 0.00070 0.00251 0.00000 0.00307 2.15722 A27 1.97187 -0.00083 -0.00149 0.00000 -0.00094 1.97093 A28 2.15567 0.00019 -0.00065 0.00000 -0.00045 2.15522 A29 2.15114 0.00056 0.00121 0.00000 0.00142 2.15256 A30 1.97459 -0.00059 0.00060 0.00000 0.00080 1.97540 A31 2.05178 -0.00131 -0.00907 0.00000 -0.00903 2.04274 A32 1.68692 -0.00056 0.00235 0.00000 0.00242 1.68934 A33 1.86554 -0.00043 -0.00161 0.00000 -0.00165 1.86390 A34 1.94934 -0.00029 -0.00751 0.00000 -0.00751 1.94184 D1 -3.10961 -0.00053 -0.02153 0.00000 -0.02150 -3.13111 D2 0.91459 -0.00047 -0.02587 0.00000 -0.02585 0.88874 D3 -1.01692 -0.00084 -0.02207 0.00000 -0.02206 -1.03898 D4 0.02233 -0.00056 -0.04112 0.00000 -0.04111 -0.01879 D5 -2.23666 -0.00051 -0.04546 0.00000 -0.04546 -2.28212 D6 2.11501 -0.00087 -0.04166 0.00000 -0.04167 2.07334 D7 -0.02540 0.00072 0.03149 0.00000 0.03148 0.00608 D8 -3.12221 -0.00040 -0.04193 0.00000 -0.04199 3.11898 D9 3.12655 0.00076 0.05245 0.00000 0.05247 -3.10416 D10 0.02974 -0.00036 -0.02096 0.00000 -0.02099 0.00874 D11 -0.79345 0.00060 -0.01801 0.00000 -0.01801 -0.81146 D12 2.30405 0.00066 0.03402 0.00000 0.03405 2.33809 D13 -3.05061 0.00061 -0.02127 0.00000 -0.02127 -3.07188 D14 0.04688 0.00066 0.03076 0.00000 0.03079 0.07767 D15 1.16191 0.00053 -0.02487 0.00000 -0.02487 1.13704 D16 -2.02378 0.00058 0.02717 0.00000 0.02719 -1.99659 D17 0.99359 -0.00021 -0.00958 0.00000 -0.00955 0.98404 D18 -1.01535 0.00043 -0.00196 0.00000 -0.00195 -1.01729 D19 3.13489 -0.00070 -0.01461 0.00000 -0.01459 3.12030 D20 1.12596 -0.00005 -0.00699 0.00000 -0.00699 1.11897 D21 -1.02422 -0.00090 -0.01463 0.00000 -0.01462 -1.03883 D22 -3.03315 -0.00026 -0.00700 0.00000 -0.00701 -3.04016 D23 3.11852 -0.00042 -0.01393 0.00000 -0.01394 3.10458 D24 -0.06462 0.00059 0.05434 0.00000 0.05432 -0.01031 D25 -0.91416 -0.00016 -0.00469 0.00000 -0.00473 -0.91889 D26 2.18588 0.00086 0.06358 0.00000 0.06353 2.24941 D27 1.10121 0.00050 -0.00712 0.00000 -0.00712 1.09409 D28 -2.08193 0.00152 0.06116 0.00000 0.06114 -2.02080 D29 0.97416 -0.00154 -0.04129 0.00000 -0.04130 0.93286 D30 -2.16851 -0.00076 -0.02468 0.00000 -0.02467 -2.19318 D31 -3.05193 -0.00082 -0.03314 0.00000 -0.03316 -3.08508 D32 0.08859 -0.00005 -0.01653 0.00000 -0.01653 0.07206 D33 -1.06728 -0.00185 -0.04095 0.00000 -0.04095 -1.10823 D34 2.07325 -0.00108 -0.02433 0.00000 -0.02433 2.04892 D35 -0.92981 0.00089 -0.02013 0.00000 -0.02011 -0.94992 D36 -3.07600 0.00067 -0.01406 0.00000 -0.01404 -3.09005 D37 1.09352 0.00107 -0.00863 0.00000 -0.00860 1.08492 D38 -0.12776 0.00035 0.04549 0.00000 0.04548 -0.08227 D39 3.05935 0.00023 -0.00832 0.00000 -0.00829 3.05107 D40 3.01495 -0.00046 0.02821 0.00000 0.02820 3.04315 D41 -0.08113 -0.00057 -0.02560 0.00000 -0.02557 -0.10669 D42 -3.13976 0.00020 -0.01043 0.00000 -0.01044 3.13299 D43 0.07029 -0.00273 -0.08376 0.00000 -0.08376 -0.01347 D44 0.00061 0.00108 0.00851 0.00000 0.00852 0.00913 D45 -3.07252 -0.00185 -0.06481 0.00000 -0.06481 -3.13733 D46 3.08581 0.00285 0.04557 0.00000 0.04557 3.13138 D47 0.07105 -0.00264 -0.07528 0.00000 -0.07527 -0.00422 D48 -0.10558 0.00291 0.10437 0.00000 0.10437 -0.00121 D49 -3.12034 -0.00258 -0.01647 0.00000 -0.01647 -3.13681 D50 -0.06085 0.00014 0.02477 0.00000 0.02482 -0.03603 D51 1.87944 -0.00068 0.02200 0.00000 0.02204 1.90148 Item Value Threshold Converged? Maximum Force 0.010816 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.132966 0.001800 NO RMS Displacement 0.032263 0.001200 NO Predicted change in Energy=-1.016525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189156 -0.948692 0.016548 2 6 0 1.653277 -1.163724 -0.203599 3 6 0 0.822582 1.337370 -0.393725 4 6 0 -0.242815 0.317793 -0.073509 5 1 0 -0.441747 -1.810153 0.205900 6 1 0 -1.266817 0.642921 0.037658 7 1 0 0.456953 2.378823 -0.504035 8 1 0 1.961098 -2.222286 -0.130164 9 6 0 1.965772 1.170772 0.609360 10 6 0 2.465472 -0.228965 0.658671 11 6 0 3.519456 -0.648550 1.368183 12 6 0 2.419203 2.183502 1.347959 13 1 0 4.120580 0.003824 1.984612 14 1 0 3.861830 -1.672572 1.380916 15 1 0 3.220520 2.085203 2.067748 16 1 0 2.025160 3.188139 1.284381 17 8 0 1.376977 1.042017 -1.698161 18 16 0 1.978579 -0.525301 -1.943723 19 8 0 1.117968 -1.287301 -2.839516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496114 0.000000 3 C 2.407412 2.642286 0.000000 4 C 1.341154 2.409768 1.509021 0.000000 5 H 1.084439 2.230401 3.444558 2.155412 0.000000 6 H 2.157206 3.442256 2.243644 1.080115 2.593573 7 H 3.378620 3.751145 1.109268 2.218754 4.342717 8 H 2.187086 1.104853 3.746577 3.363398 2.460987 9 C 2.828413 2.491672 1.529973 2.464090 3.852901 10 C 2.472235 1.508955 2.502006 2.858295 3.340222 11 C 3.606647 2.493697 3.784353 4.143305 4.288514 12 C 4.068956 3.768010 2.509701 3.547926 5.043671 13 H 4.498518 3.498431 4.279209 4.834631 5.221988 14 H 3.984224 2.765379 4.630997 4.788008 4.463224 15 H 4.754063 4.262722 3.516847 4.438852 5.661491 16 H 4.700179 4.614228 2.772649 3.902110 5.677295 17 O 2.883413 2.678685 1.447806 2.405768 3.881762 18 S 2.687742 1.881870 2.684841 3.023756 3.482771 19 O 3.022326 2.692562 3.599729 3.475465 3.461306 6 7 8 9 10 6 H 0.000000 7 H 2.505627 0.000000 8 H 4.319377 4.855145 0.000000 9 C 3.324922 2.230598 3.472717 0.000000 10 C 3.882760 3.490930 2.202268 1.487076 0.000000 11 C 5.132895 4.695648 2.673979 2.509916 1.338036 12 C 4.204405 2.705265 4.669654 1.332948 2.509433 13 H 5.763951 5.025550 3.753825 2.810033 2.133470 14 H 5.785229 5.617831 2.489644 3.503561 2.134351 15 H 5.132021 3.786500 4.997141 2.130134 2.812644 16 H 4.343912 2.512509 5.592650 2.128133 3.501712 17 O 3.187788 2.014803 3.668172 2.384934 2.890480 18 S 3.977840 3.580780 2.483759 3.065137 2.664082 19 O 4.206078 4.396804 2.987584 4.319218 3.895274 11 12 13 14 15 11 C 0.000000 12 C 3.038336 0.000000 13 H 1.080244 2.837430 0.000000 14 H 1.079816 4.117228 1.800473 0.000000 15 H 2.837633 1.081605 2.269176 3.873486 0.000000 16 H 4.118267 1.081022 3.875690 5.197037 1.805275 17 O 4.104960 3.415855 4.708293 4.798355 4.320759 18 S 3.654889 4.285666 4.505548 3.989497 4.944598 19 O 4.886705 5.592373 5.827084 5.048689 6.314725 16 17 18 19 16 H 0.000000 17 O 3.731158 0.000000 18 S 4.920616 1.696677 0.000000 19 O 6.152975 2.606819 1.457307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526762 0.105361 1.726393 2 6 0 -0.334312 -0.968161 0.702250 3 6 0 0.401239 1.460654 -0.033615 4 6 0 -0.152840 1.341577 1.364942 5 1 0 -0.974731 -0.156623 2.678599 6 1 0 -0.241610 2.229270 1.973849 7 1 0 0.675461 2.489910 -0.343307 8 1 0 -0.665587 -1.966590 1.040032 9 6 0 1.520850 0.430877 -0.197468 10 6 0 1.073389 -0.941630 0.159462 11 6 0 1.804641 -2.053450 0.019936 12 6 0 2.746690 0.768353 -0.597689 13 1 0 2.810255 -2.059577 -0.374564 14 1 0 1.450535 -3.038677 0.284396 15 1 0 3.553808 0.057531 -0.712411 16 1 0 3.033156 1.781023 -0.844759 17 8 0 -0.631956 1.095258 -0.979731 18 16 0 -1.367357 -0.419580 -0.771966 19 8 0 -2.738163 -0.280817 -0.297225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6542180 0.9788036 0.8637196 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 350.9926624148 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 Lowest energy guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000913 -0.001196 0.001156 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003124 0.004042 -0.003762 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339950996638E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9990 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 0.002093362 -0.002759353 -0.000082192 2 6 -0.000669554 0.001312108 -0.000101263 3 6 -0.000310147 -0.000366003 -0.000767881 4 6 -0.000213261 0.002579929 -0.000470920 5 1 0.000527488 -0.000061140 -0.000256702 6 1 0.000073216 0.000240907 -0.000240370 7 1 0.000122832 -0.000661819 0.000059282 8 1 -0.000346027 0.000338803 0.000744232 9 6 0.000147856 -0.001686042 0.000655916 10 6 0.001356982 -0.001227988 0.000215334 11 6 -0.001888079 0.001795409 -0.002376116 12 6 0.000397323 -0.000471756 -0.000358782 13 1 -0.000156619 0.000095552 0.000210375 14 1 -0.000337055 -0.000006501 0.000367598 15 1 -0.000104813 0.000149857 0.000143041 16 1 0.000083802 0.000269841 0.000111152 17 8 0.000055513 0.000866060 0.001377346 18 16 -0.001341144 -0.000738175 -0.000000274 19 8 0.000508325 0.000330309 0.000770222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759353 RMS 0.000933786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003420553 RMS 0.000600501 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 12 11 14 13 15 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00388 0.00412 0.00441 0.00532 Eigenvalues --- 0.01033 0.01203 0.01377 0.03056 0.03970 Eigenvalues --- 0.04484 0.04849 0.04957 0.06178 0.07062 Eigenvalues --- 0.07780 0.08978 0.10268 0.12221 0.12761 Eigenvalues --- 0.14490 0.15027 0.15967 0.15988 0.16034 Eigenvalues --- 0.16046 0.16056 0.18496 0.20683 0.21773 Eigenvalues --- 0.24920 0.25459 0.27506 0.27704 0.28294 Eigenvalues --- 0.29741 0.30019 0.31224 0.31468 0.31562 Eigenvalues --- 0.31685 0.33807 0.37120 0.37214 0.37234 Eigenvalues --- 0.37397 0.44029 0.46512 0.60379 0.65517 Eigenvalues --- 0.70317 RFO step: Lambda=-1.84900639D-04 EMin= 2.46471292D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.01259448 RMS(Int)= 0.00014858 Iteration 2 RMS(Cart)= 0.00017299 RMS(Int)= 0.00002168 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82725 -0.00201 0.00000 -0.00468 -0.00467 2.82258 R2 2.53441 0.00226 0.00000 0.00806 0.00807 2.54249 R3 2.04929 -0.00030 0.00000 -0.00070 -0.00070 2.04859 R4 2.08787 -0.00037 0.00000 -0.00072 -0.00072 2.08715 R5 2.85151 -0.00125 0.00000 -0.00370 -0.00371 2.84780 R6 3.55622 -0.00096 0.00000 0.00178 0.00177 3.55799 R7 2.85164 -0.00102 0.00000 -0.00188 -0.00188 2.84975 R8 2.09621 -0.00067 0.00000 -0.00181 -0.00181 2.09441 R9 2.89123 -0.00007 0.00000 0.00097 0.00097 2.89220 R10 2.73596 -0.00141 0.00000 -0.00564 -0.00564 2.73031 R11 2.04112 -0.00002 0.00000 0.00017 0.00017 2.04129 R12 2.81017 -0.00154 0.00000 -0.00214 -0.00215 2.80802 R13 2.51891 0.00003 0.00000 -0.00051 -0.00051 2.51840 R14 2.52852 -0.00342 0.00000 -0.01124 -0.01124 2.51729 R15 2.04137 0.00009 0.00000 0.00017 0.00017 2.04154 R16 2.04056 -0.00010 0.00000 -0.00005 -0.00005 2.04050 R17 2.04394 0.00000 0.00000 0.00056 0.00056 2.04449 R18 2.04283 0.00021 0.00000 0.00107 0.00107 2.04391 R19 3.20626 0.00007 0.00000 0.00227 0.00226 3.20851 R20 2.75391 -0.00095 0.00000 -0.00581 -0.00581 2.74810 A1 2.02756 -0.00021 0.00000 -0.00060 -0.00065 2.02691 A2 2.07243 -0.00038 0.00000 -0.00235 -0.00242 2.07000 A3 2.18279 0.00059 0.00000 0.00238 0.00231 2.18510 A4 1.98294 -0.00040 0.00000 -0.00309 -0.00308 1.97986 A5 1.93223 0.00044 0.00000 0.00276 0.00275 1.93498 A6 1.83016 -0.00017 0.00000 -0.00138 -0.00137 1.82879 A7 1.98841 -0.00008 0.00000 -0.00156 -0.00155 1.98686 A8 1.91594 0.00043 0.00000 0.00478 0.00478 1.92073 A9 1.79794 -0.00020 0.00000 -0.00118 -0.00118 1.79676 A10 2.00726 -0.00008 0.00000 0.00007 0.00008 2.00734 A11 1.89108 0.00003 0.00000 -0.00043 -0.00042 1.89066 A12 1.90044 0.00004 0.00000 -0.00066 -0.00068 1.89975 A13 1.99733 0.00024 0.00000 0.00131 0.00130 1.99863 A14 1.80097 -0.00010 0.00000 -0.00024 -0.00024 1.80073 A15 1.85706 -0.00016 0.00000 -0.00015 -0.00014 1.85692 A16 2.00963 -0.00036 0.00000 -0.00099 -0.00101 2.00863 A17 2.19284 0.00049 0.00000 0.00190 0.00189 2.19473 A18 2.08036 -0.00012 0.00000 -0.00113 -0.00114 2.07922 A19 1.95553 0.00013 0.00000 -0.00016 -0.00023 1.95530 A20 2.13499 0.00026 0.00000 0.00170 0.00162 2.13661 A21 2.19255 -0.00039 0.00000 -0.00121 -0.00129 2.19126 A22 1.96414 0.00044 0.00000 0.00108 0.00106 1.96520 A23 2.13263 0.00089 0.00000 0.00459 0.00460 2.13723 A24 2.18639 -0.00133 0.00000 -0.00569 -0.00569 2.18070 A25 2.15502 -0.00014 0.00000 -0.00075 -0.00080 2.15421 A26 2.15722 0.00005 0.00000 0.00040 0.00035 2.15757 A27 1.97093 0.00009 0.00000 0.00045 0.00040 1.97133 A28 2.15522 0.00011 0.00000 0.00138 0.00138 2.15660 A29 2.15256 0.00016 0.00000 0.00090 0.00090 2.15346 A30 1.97540 -0.00027 0.00000 -0.00227 -0.00227 1.97312 A31 2.04274 -0.00019 0.00000 0.00195 0.00192 2.04466 A32 1.68934 0.00017 0.00000 -0.00185 -0.00188 1.68745 A33 1.86390 -0.00023 0.00000 -0.00114 -0.00113 1.86276 A34 1.94184 0.00035 0.00000 0.00351 0.00351 1.94535 D1 -3.13111 -0.00032 0.00000 0.00198 0.00197 -3.12914 D2 0.88874 -0.00026 0.00000 0.00434 0.00433 0.89307 D3 -1.03898 -0.00012 0.00000 0.00522 0.00521 -1.03377 D4 -0.01879 -0.00021 0.00000 -0.01818 -0.01817 -0.03696 D5 -2.28212 -0.00015 0.00000 -0.01582 -0.01581 -2.29793 D6 2.07334 -0.00002 0.00000 -0.01495 -0.01493 2.05841 D7 0.00608 0.00000 0.00000 -0.01132 -0.01132 -0.00524 D8 3.11898 0.00015 0.00000 -0.02062 -0.02065 3.09833 D9 -3.10416 -0.00010 0.00000 0.01038 0.01041 -3.09375 D10 0.00874 0.00005 0.00000 0.00108 0.00109 0.00983 D11 -0.81146 0.00007 0.00000 0.01007 0.01007 -0.80139 D12 2.33809 -0.00002 0.00000 0.01321 0.01321 2.35131 D13 -3.07188 0.00030 0.00000 0.01324 0.01324 -3.05864 D14 0.07767 0.00021 0.00000 0.01638 0.01639 0.09406 D15 1.13704 -0.00005 0.00000 0.00901 0.00901 1.14605 D16 -1.99659 -0.00014 0.00000 0.01215 0.01216 -1.98443 D17 0.98404 0.00064 0.00000 0.00796 0.00795 0.99199 D18 -1.01729 0.00026 0.00000 0.00520 0.00519 -1.01210 D19 3.12030 0.00030 0.00000 0.00605 0.00605 3.12635 D20 1.11897 -0.00009 0.00000 0.00329 0.00329 1.12226 D21 -1.03883 0.00030 0.00000 0.00592 0.00593 -1.03291 D22 -3.04016 -0.00008 0.00000 0.00316 0.00317 -3.03700 D23 3.10458 0.00019 0.00000 0.00624 0.00623 3.11081 D24 -0.01031 0.00004 0.00000 0.01485 0.01484 0.00454 D25 -0.91889 0.00048 0.00000 0.00771 0.00770 -0.91119 D26 2.24941 0.00033 0.00000 0.01632 0.01631 2.26572 D27 1.09409 0.00033 0.00000 0.00695 0.00695 1.10104 D28 -2.02080 0.00018 0.00000 0.01556 0.01556 -2.00524 D29 0.93286 -0.00003 0.00000 0.00853 0.00852 0.94138 D30 -2.19318 -0.00018 0.00000 -0.01340 -0.01343 -2.20660 D31 -3.08508 0.00008 0.00000 0.00931 0.00931 -3.07578 D32 0.07206 -0.00007 0.00000 -0.01262 -0.01264 0.05942 D33 -1.10823 -0.00001 0.00000 0.00960 0.00960 -1.09863 D34 2.04892 -0.00016 0.00000 -0.01233 -0.01235 2.03657 D35 -0.94992 -0.00008 0.00000 0.00755 0.00755 -0.94237 D36 -3.09005 0.00005 0.00000 0.00794 0.00794 -3.08211 D37 1.08492 -0.00011 0.00000 0.00664 0.00664 1.09156 D38 -0.08227 -0.00023 0.00000 -0.01547 -0.01548 -0.09775 D39 3.05107 -0.00012 0.00000 -0.01867 -0.01866 3.03241 D40 3.04315 -0.00007 0.00000 0.00736 0.00732 3.05047 D41 -0.10669 0.00003 0.00000 0.00416 0.00414 -0.10255 D42 3.13299 -0.00003 0.00000 -0.02484 -0.02484 3.10815 D43 -0.01347 0.00006 0.00000 -0.01940 -0.01940 -0.03287 D44 0.00913 -0.00020 0.00000 -0.04986 -0.04986 -0.04073 D45 -3.13733 -0.00012 0.00000 -0.04442 -0.04442 3.10144 D46 3.13138 0.00026 0.00000 0.02064 0.02065 -3.13116 D47 -0.00422 -0.00036 0.00000 0.00074 0.00074 -0.00348 D48 -0.00121 0.00015 0.00000 0.02415 0.02415 0.02294 D49 -3.13681 -0.00047 0.00000 0.00425 0.00424 -3.13257 D50 -0.03603 -0.00028 0.00000 -0.01141 -0.01141 -0.04743 D51 1.90148 -0.00036 0.00000 -0.01256 -0.01257 1.88891 Item Value Threshold Converged? Maximum Force 0.003421 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.051667 0.001800 NO RMS Displacement 0.012580 0.001200 NO Predicted change in Energy=-9.357614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188917 -0.951017 0.021165 2 6 0 1.650759 -1.165332 -0.198062 3 6 0 0.822206 1.336861 -0.390300 4 6 0 -0.245285 0.318572 -0.077749 5 1 0 -0.441547 -1.815051 0.197702 6 1 0 -1.271387 0.643547 0.013591 7 1 0 0.458539 2.377862 -0.501748 8 1 0 1.956317 -2.223741 -0.118930 9 6 0 1.960148 1.166378 0.618867 10 6 0 2.464788 -0.230667 0.659130 11 6 0 3.524528 -0.639368 1.355103 12 6 0 2.422453 2.178641 1.352098 13 1 0 4.113440 0.014725 1.981577 14 1 0 3.877610 -1.659770 1.362549 15 1 0 3.204970 2.073014 2.091701 16 1 0 2.052501 3.191564 1.268663 17 8 0 1.381823 1.042686 -1.689450 18 16 0 1.973627 -0.528807 -1.940348 19 8 0 1.108796 -1.287276 -2.830054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493645 0.000000 3 C 2.409304 2.642806 0.000000 4 C 1.345426 2.410691 1.508025 0.000000 5 H 1.084069 2.226322 3.446355 2.160263 0.000000 6 H 2.162216 3.443222 2.242085 1.080202 2.601390 7 H 3.380469 3.750712 1.108313 2.217165 4.345101 8 H 2.182465 1.104471 3.746697 3.363347 2.452964 9 C 2.824512 2.489973 1.530489 2.463328 3.851550 10 C 2.470929 1.506990 2.501304 2.861669 3.342151 11 C 3.605942 2.489974 3.775508 4.145143 4.295528 12 C 4.068762 3.765722 2.511042 3.552625 5.048237 13 H 4.491965 3.494017 4.266856 4.830282 5.222853 14 H 3.988495 2.763845 4.624691 4.794430 4.476169 15 H 4.746415 4.259750 3.518496 4.437211 5.656975 16 H 4.710644 4.614674 2.775915 3.917490 5.695035 17 O 2.885148 2.678042 1.444819 2.401958 3.879778 18 S 2.685328 1.882809 2.684984 3.018427 3.472571 19 O 3.014747 2.689977 3.594528 3.462293 3.442298 6 7 8 9 10 6 H 0.000000 7 H 2.503211 0.000000 8 H 4.319372 4.854342 0.000000 9 C 3.329044 2.231211 3.469476 0.000000 10 C 3.891012 3.489570 2.199151 1.485940 0.000000 11 C 5.142599 4.685282 2.672508 2.500010 1.332090 12 C 4.218124 2.708023 4.664995 1.332677 2.507342 13 H 5.767560 5.010950 3.751804 2.796417 2.127706 14 H 5.799752 5.609646 2.490825 3.495259 2.129131 15 H 5.138063 3.789697 4.990804 2.130918 2.811952 16 H 4.372165 2.517376 5.591081 2.128882 3.500453 17 O 3.177922 2.011414 3.669621 2.382874 2.882719 18 S 3.965150 3.579635 2.488105 3.069759 2.662220 19 O 4.180869 4.390567 2.990895 4.317439 3.889672 11 12 13 14 15 11 C 0.000000 12 C 3.025848 0.000000 13 H 1.080335 2.817484 0.000000 14 H 1.079788 4.104997 1.800762 0.000000 15 H 2.828730 1.081899 2.252554 3.862355 0.000000 16 H 4.104921 1.081590 3.853313 5.184137 1.804641 17 O 4.085315 3.409446 4.689869 4.779845 4.322332 18 S 3.643833 4.286248 4.500636 3.976601 4.954099 19 O 4.875561 5.588262 5.820213 5.038154 6.317371 16 17 18 19 16 H 0.000000 17 O 3.717246 0.000000 18 S 4.913770 1.697872 0.000000 19 O 6.144108 2.608494 1.454230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532528 0.110544 1.724762 2 6 0 -0.334937 -0.965531 0.707906 3 6 0 0.401700 1.460187 -0.038879 4 6 0 -0.164406 1.350544 1.354549 5 1 0 -0.995825 -0.147605 2.670234 6 1 0 -0.273231 2.245324 1.949833 7 1 0 0.676092 2.486790 -0.353762 8 1 0 -0.663002 -1.961975 1.053347 9 6 0 1.524037 0.429913 -0.184797 10 6 0 1.071333 -0.941026 0.166775 11 6 0 1.799601 -2.046525 0.018584 12 6 0 2.749575 0.761069 -0.590285 13 1 0 2.811891 -2.046195 -0.358766 14 1 0 1.445818 -3.034220 0.274003 15 1 0 3.564300 0.053849 -0.671329 16 1 0 3.031872 1.766443 -0.872010 17 8 0 -0.620811 1.086606 -0.988832 18 16 0 -1.365723 -0.423579 -0.771533 19 8 0 -2.733264 -0.279132 -0.298507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590056 0.9803313 0.8653253 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1955733579 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002014 0.001479 0.000059 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339751129403E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9990 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 -0.000989634 0.002242170 -0.001784251 2 6 -0.000006256 0.000601618 -0.000456471 3 6 -0.000227537 -0.000326921 0.000621224 4 6 0.000768420 -0.002457753 0.000119020 5 1 0.000147167 0.000275426 0.000322715 6 1 0.000294307 -0.000131273 0.000285051 7 1 -0.000033587 -0.000066191 0.000263394 8 1 -0.000010067 0.000026937 0.000358399 9 6 0.000411135 -0.000044140 -0.000861193 10 6 -0.004426422 0.001265168 -0.002228819 11 6 0.003446553 -0.001492425 0.002722356 12 6 -0.000169344 0.000232791 0.000413889 13 1 0.000681336 0.000173036 -0.000095483 14 1 0.000175451 -0.000202043 0.000324921 15 1 0.000333571 0.000211643 -0.000551090 16 1 -0.000415880 -0.000172704 0.000551427 17 8 0.000913051 -0.000055720 -0.000801218 18 16 0.000129250 0.000835508 0.001807711 19 8 -0.001021514 -0.000915127 -0.001011581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004426422 RMS 0.001157731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005432516 RMS 0.000667093 Search for a local minimum. Step number 16 out of a maximum of 114 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 9 8 10 12 11 14 13 15 16 DE= 2.00D-05 DEPred=-9.36D-05 R=-2.14D-01 Trust test=-2.14D-01 RLast= 1.11D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00271 0.00394 0.00410 0.00444 0.00822 Eigenvalues --- 0.01147 0.01216 0.01851 0.02651 0.04171 Eigenvalues --- 0.04520 0.04848 0.04932 0.06367 0.07066 Eigenvalues --- 0.07761 0.08969 0.10292 0.12252 0.12763 Eigenvalues --- 0.14323 0.15019 0.15945 0.15975 0.16025 Eigenvalues --- 0.16043 0.16060 0.18494 0.20691 0.21755 Eigenvalues --- 0.24986 0.25728 0.27553 0.27825 0.28288 Eigenvalues --- 0.29719 0.30062 0.30722 0.31393 0.31558 Eigenvalues --- 0.31625 0.33167 0.37115 0.37215 0.37234 Eigenvalues --- 0.37303 0.44897 0.57930 0.61332 0.65330 Eigenvalues --- 0.70928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-7.49837010D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45055 0.54945 Iteration 1 RMS(Cart)= 0.01118539 RMS(Int)= 0.00019967 Iteration 2 RMS(Cart)= 0.00022404 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82258 -0.00015 0.00256 -0.00444 -0.00189 2.82069 R2 2.54249 -0.00263 -0.00444 0.00212 -0.00232 2.54016 R3 2.04859 -0.00025 0.00038 -0.00085 -0.00046 2.04813 R4 2.08715 0.00000 0.00040 -0.00059 -0.00020 2.08695 R5 2.84780 0.00016 0.00204 -0.00256 -0.00052 2.84728 R6 3.55799 -0.00074 -0.00098 -0.00082 -0.00179 3.55620 R7 2.84975 -0.00007 0.00103 -0.00156 -0.00053 2.84922 R8 2.09441 -0.00008 0.00099 -0.00155 -0.00056 2.09384 R9 2.89220 -0.00029 -0.00054 -0.00033 -0.00086 2.89135 R10 2.73031 0.00064 0.00310 -0.00292 0.00018 2.73049 R11 2.04129 -0.00029 -0.00009 -0.00024 -0.00033 2.04095 R12 2.80802 -0.00021 0.00118 -0.00202 -0.00083 2.80719 R13 2.51840 0.00035 0.00028 0.00033 0.00061 2.51901 R14 2.51729 0.00543 0.00617 -0.00024 0.00593 2.52321 R15 2.04154 0.00042 -0.00009 0.00061 0.00051 2.04205 R16 2.04050 0.00025 0.00003 0.00019 0.00022 2.04072 R17 2.04449 -0.00016 -0.00031 0.00015 -0.00016 2.04434 R18 2.04391 -0.00006 -0.00059 0.00065 0.00006 2.04397 R19 3.20851 -0.00050 -0.00124 0.00087 -0.00038 3.20814 R20 2.74810 0.00170 0.00319 -0.00124 0.00195 2.75005 A1 2.02691 0.00029 0.00036 -0.00025 0.00012 2.02702 A2 2.07000 -0.00007 0.00133 -0.00149 -0.00015 2.06986 A3 2.18510 -0.00020 -0.00127 0.00180 0.00055 2.18565 A4 1.97986 0.00006 0.00169 -0.00295 -0.00126 1.97860 A5 1.93498 0.00025 -0.00151 0.00369 0.00218 1.93717 A6 1.82879 -0.00039 0.00075 -0.00368 -0.00293 1.82586 A7 1.98686 -0.00026 0.00085 -0.00228 -0.00143 1.98543 A8 1.92073 0.00008 -0.00263 0.00544 0.00281 1.92354 A9 1.79676 0.00028 0.00065 0.00010 0.00074 1.79751 A10 2.00734 0.00008 -0.00004 -0.00066 -0.00071 2.00663 A11 1.89066 0.00016 0.00023 0.00065 0.00088 1.89154 A12 1.89975 -0.00017 0.00038 0.00055 0.00094 1.90069 A13 1.99863 -0.00028 -0.00071 0.00003 -0.00068 1.99794 A14 1.80073 0.00005 0.00013 0.00125 0.00138 1.80212 A15 1.85692 0.00015 0.00008 -0.00192 -0.00184 1.85508 A16 2.00863 0.00021 0.00055 -0.00016 0.00041 2.00903 A17 2.19473 -0.00019 -0.00104 0.00089 -0.00014 2.19459 A18 2.07922 -0.00001 0.00063 -0.00090 -0.00027 2.07895 A19 1.95530 -0.00003 0.00013 -0.00029 -0.00015 1.95515 A20 2.13661 -0.00018 -0.00089 0.00094 0.00003 2.13664 A21 2.19126 0.00021 0.00071 -0.00062 0.00008 2.19134 A22 1.96520 -0.00041 -0.00058 0.00064 0.00007 1.96527 A23 2.13723 0.00046 -0.00253 0.00440 0.00186 2.13909 A24 2.18070 -0.00004 0.00312 -0.00510 -0.00198 2.17872 A25 2.15421 0.00015 0.00044 -0.00046 0.00001 2.15422 A26 2.15757 0.00021 -0.00019 0.00088 0.00071 2.15828 A27 1.97133 -0.00036 -0.00022 -0.00050 -0.00069 1.97064 A28 2.15660 0.00005 -0.00076 0.00106 0.00031 2.15691 A29 2.15346 0.00005 -0.00050 0.00083 0.00034 2.15380 A30 1.97312 -0.00010 0.00125 -0.00190 -0.00065 1.97248 A31 2.04466 -0.00060 -0.00106 -0.00017 -0.00122 2.04344 A32 1.68745 0.00022 0.00103 -0.00048 0.00057 1.68802 A33 1.86276 -0.00001 0.00062 -0.00091 -0.00029 1.86247 A34 1.94535 -0.00003 -0.00193 0.00269 0.00075 1.94611 D1 -3.12914 -0.00031 -0.00108 -0.00592 -0.00700 -3.13614 D2 0.89307 -0.00021 -0.00238 -0.00349 -0.00587 0.88720 D3 -1.03377 -0.00044 -0.00286 -0.00330 -0.00616 -1.03993 D4 -0.03696 0.00011 0.00998 -0.00458 0.00539 -0.03157 D5 -2.29793 0.00021 0.00869 -0.00215 0.00652 -2.29141 D6 2.05841 -0.00002 0.00820 -0.00197 0.00622 2.06464 D7 -0.00524 0.00020 0.00622 0.00073 0.00696 0.00171 D8 3.09833 0.00037 0.01135 -0.00447 0.00688 3.10522 D9 -3.09375 -0.00025 -0.00572 -0.00059 -0.00634 -3.10008 D10 0.00983 -0.00009 -0.00060 -0.00580 -0.00641 0.00342 D11 -0.80139 0.00031 -0.00553 0.00523 -0.00030 -0.80169 D12 2.35131 0.00021 -0.00726 0.01061 0.00335 2.35466 D13 -3.05864 0.00024 -0.00728 0.00802 0.00074 -3.05790 D14 0.09406 0.00014 -0.00900 0.01339 0.00439 0.09844 D15 1.14605 0.00010 -0.00495 0.00255 -0.00240 1.14366 D16 -1.98443 0.00000 -0.00668 0.00793 0.00125 -1.98318 D17 0.99199 0.00014 -0.00437 0.00747 0.00311 0.99510 D18 -1.01210 0.00009 -0.00285 0.00501 0.00216 -1.00994 D19 3.12635 0.00002 -0.00332 0.00470 0.00138 3.12773 D20 1.12226 -0.00003 -0.00181 0.00224 0.00043 1.12269 D21 -1.03291 -0.00010 -0.00326 0.00478 0.00153 -1.03138 D22 -3.03700 -0.00014 -0.00174 0.00232 0.00058 -3.03642 D23 3.11081 0.00013 -0.00342 0.00105 -0.00237 3.10844 D24 0.00454 -0.00002 -0.00815 0.00585 -0.00230 0.00223 D25 -0.91119 -0.00004 -0.00423 0.00113 -0.00311 -0.91430 D26 2.26572 -0.00019 -0.00896 0.00592 -0.00304 2.26268 D27 1.10104 0.00013 -0.00382 -0.00050 -0.00431 1.09672 D28 -2.00524 -0.00002 -0.00855 0.00430 -0.00425 -2.00949 D29 0.94138 -0.00033 -0.00468 0.00140 -0.00328 0.93810 D30 -2.20660 -0.00002 0.00738 0.00703 0.01442 -2.19218 D31 -3.07578 -0.00031 -0.00511 0.00108 -0.00403 -3.07981 D32 0.05942 0.00001 0.00694 0.00671 0.01366 0.07309 D33 -1.09863 -0.00030 -0.00527 0.00143 -0.00385 -1.10248 D34 2.03657 0.00002 0.00678 0.00706 0.01385 2.05041 D35 -0.94237 0.00021 -0.00415 0.00672 0.00258 -0.93979 D36 -3.08211 0.00018 -0.00436 0.00653 0.00217 -3.07994 D37 1.09156 0.00040 -0.00365 0.00675 0.00310 1.09466 D38 -0.09775 0.00008 0.00850 -0.00494 0.00356 -0.09419 D39 3.03241 0.00018 0.01025 -0.01041 -0.00016 3.03225 D40 3.05047 -0.00025 -0.00402 -0.01079 -0.01480 3.03567 D41 -0.10255 -0.00015 -0.00228 -0.01626 -0.01852 -0.12107 D42 3.10815 0.00038 0.01365 0.02108 0.03473 -3.14031 D43 -0.03287 0.00042 0.01066 0.02147 0.03213 -0.00074 D44 -0.04073 0.00074 0.02740 0.02750 0.05489 0.01417 D45 3.10144 0.00078 0.02441 0.02789 0.05230 -3.12945 D46 -3.13116 -0.00039 -0.01135 -0.00122 -0.01257 3.13946 D47 -0.00348 -0.00011 -0.00041 -0.00873 -0.00914 -0.01262 D48 0.02294 -0.00049 -0.01327 0.00478 -0.00848 0.01446 D49 -3.13257 -0.00021 -0.00233 -0.00272 -0.00505 -3.13762 D50 -0.04743 -0.00019 0.00627 -0.00858 -0.00231 -0.04974 D51 1.88891 -0.00011 0.00690 -0.00907 -0.00216 1.88675 Item Value Threshold Converged? Maximum Force 0.005433 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.064091 0.001800 NO RMS Displacement 0.011184 0.001200 NO Predicted change in Energy=-9.862968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187839 -0.948454 0.015784 2 6 0 1.649080 -1.165269 -0.198125 3 6 0 0.825991 1.337242 -0.394766 4 6 0 -0.242810 0.321238 -0.080608 5 1 0 -0.443184 -1.810484 0.198509 6 1 0 -1.267681 0.648667 0.013645 7 1 0 0.463444 2.378312 -0.506262 8 1 0 1.951697 -2.224030 -0.114023 9 6 0 1.964511 1.167048 0.613108 10 6 0 2.464355 -0.231113 0.657950 11 6 0 3.526732 -0.639189 1.356278 12 6 0 2.418086 2.176556 1.356114 13 1 0 4.122301 0.018686 1.972887 14 1 0 3.875904 -1.660956 1.372463 15 1 0 3.222160 2.077728 2.073069 16 1 0 2.020324 3.180959 1.302578 17 8 0 1.386453 1.040803 -1.693141 18 16 0 1.972800 -0.533034 -1.940791 19 8 0 1.105204 -1.291891 -2.829163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492646 0.000000 3 C 2.408359 2.641724 0.000000 4 C 1.344197 2.408891 1.507745 0.000000 5 H 1.083824 2.225126 3.445426 2.159234 0.000000 6 H 2.160864 3.441323 2.241517 1.080025 2.600268 7 H 3.378736 3.749352 1.108015 2.216197 4.343349 8 H 2.180629 1.104367 3.745490 3.360858 2.450337 9 C 2.826430 2.489437 1.530034 2.463514 3.851568 10 C 2.471736 1.506713 2.500437 2.859947 3.340550 11 C 3.611201 2.493693 3.777094 4.146867 4.297975 12 C 4.066470 3.764947 2.510936 3.547780 5.042162 13 H 4.499512 3.497408 4.267321 4.833484 5.228568 14 H 3.993754 2.769693 4.627555 4.796281 4.478286 15 H 4.753663 4.260274 3.518545 4.441802 5.662766 16 H 4.697434 4.612985 2.776095 3.900382 5.674710 17 O 2.883443 2.677834 1.444913 2.402610 3.880174 18 S 2.680829 1.881860 2.683896 3.016452 3.470656 19 O 3.008858 2.689645 3.593965 3.460329 3.439948 6 7 8 9 10 6 H 0.000000 7 H 2.501753 0.000000 8 H 4.316606 4.852865 0.000000 9 C 3.327933 2.230101 3.468184 0.000000 10 C 3.888088 3.488285 2.197835 1.485499 0.000000 11 C 5.142726 4.685947 2.674741 2.501066 1.335228 12 C 4.209697 2.707356 4.663044 1.333002 2.507278 13 H 5.769524 5.010114 3.754529 2.797104 2.130785 14 H 5.799760 5.611611 2.495850 3.496806 2.132476 15 H 5.142191 3.788643 4.990248 2.131316 2.812042 16 H 4.345668 2.517940 5.587967 2.129394 3.500706 17 O 3.179830 2.012352 3.670457 2.380940 2.882234 18 S 3.964461 3.579381 2.489376 3.068020 2.661998 19 O 4.180658 4.390684 2.992894 4.316714 3.890051 11 12 13 14 15 11 C 0.000000 12 C 3.026139 0.000000 13 H 1.080606 2.818006 0.000000 14 H 1.079903 4.105119 1.800672 0.000000 15 H 2.826339 1.081816 2.249432 3.859533 0.000000 16 H 4.106785 1.081622 3.855852 5.185770 1.804213 17 O 4.086823 3.413527 4.687147 4.784851 4.316177 18 S 3.646455 4.290658 4.499069 3.983926 4.948541 19 O 4.879316 5.591988 5.820667 5.046449 6.314088 16 17 18 19 16 H 0.000000 17 O 3.735826 0.000000 18 S 4.931070 1.697674 0.000000 19 O 6.157525 2.609809 1.455263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535471 0.116448 1.721289 2 6 0 -0.334715 -0.962921 0.710028 3 6 0 0.401127 1.459310 -0.044978 4 6 0 -0.163615 1.353372 1.348986 5 1 0 -0.993376 -0.139867 2.669603 6 1 0 -0.268526 2.249272 1.942966 7 1 0 0.676254 2.484886 -0.361517 8 1 0 -0.660200 -1.958111 1.061146 9 6 0 1.522535 0.428678 -0.190734 10 6 0 1.071034 -0.940263 0.168232 11 6 0 1.802184 -2.047709 0.020534 12 6 0 2.752217 0.761248 -0.583384 13 1 0 2.810458 -2.047925 -0.368173 14 1 0 1.453329 -3.034949 0.284823 15 1 0 3.558401 0.048372 -0.693848 16 1 0 3.046388 1.773320 -0.826445 17 8 0 -0.621229 1.082751 -0.994065 18 16 0 -1.366800 -0.425753 -0.769042 19 8 0 -2.734486 -0.279240 -0.293901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6610951 0.9801056 0.8645818 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1974684369 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001062 -0.000007 -0.000020 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340601002838E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9990 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 -0.001008671 0.001213989 -0.000276811 2 6 0.000622278 0.000161460 -0.000246948 3 6 -0.000409221 -0.000093707 0.000738603 4 6 -0.000009765 -0.001249170 -0.000299793 5 1 -0.000056385 0.000075965 0.000002754 6 1 0.000111991 -0.000056085 0.000200704 7 1 -0.000049879 0.000089138 0.000104993 8 1 0.000139209 -0.000107003 0.000182230 9 6 -0.000254091 0.000007393 0.000690148 10 6 0.000013848 0.000474649 -0.001142159 11 6 0.000457946 -0.000449583 0.000508390 12 6 0.000027873 0.000111401 -0.000152050 13 1 0.000243923 0.000056713 -0.000118600 14 1 -0.000064172 -0.000012745 0.000192124 15 1 -0.000290549 -0.000031817 0.000126691 16 1 0.000248046 -0.000022312 -0.000185452 17 8 0.000707183 -0.000054925 -0.000657785 18 16 0.000082562 0.000291061 0.000756428 19 8 -0.000512127 -0.000404424 -0.000423466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249170 RMS 0.000436549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150984 RMS 0.000227066 Search for a local minimum. Step number 17 out of a maximum of 114 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 9 8 10 12 11 14 13 15 16 17 DE= -8.50D-05 DEPred=-9.86D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.5227D-01 3.0286D-01 Trust test= 8.62D-01 RLast= 1.01D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 -1 0 -1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00283 0.00406 0.00440 0.00616 0.00856 Eigenvalues --- 0.01123 0.01332 0.01800 0.02498 0.04113 Eigenvalues --- 0.04506 0.04836 0.04864 0.06286 0.07059 Eigenvalues --- 0.07740 0.08976 0.10273 0.12258 0.12392 Eigenvalues --- 0.14424 0.15020 0.15954 0.15983 0.16032 Eigenvalues --- 0.16046 0.16082 0.18490 0.20691 0.22582 Eigenvalues --- 0.24612 0.25135 0.27495 0.27878 0.28139 Eigenvalues --- 0.29786 0.30006 0.31354 0.31498 0.31574 Eigenvalues --- 0.32258 0.33883 0.37126 0.37192 0.37233 Eigenvalues --- 0.37271 0.45333 0.59440 0.62087 0.66059 Eigenvalues --- 0.70793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.41194348D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.72691 0.12149 0.15160 Iteration 1 RMS(Cart)= 0.01799003 RMS(Int)= 0.00027669 Iteration 2 RMS(Cart)= 0.00030315 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82069 0.00073 0.00122 -0.00373 -0.00251 2.81819 R2 2.54016 -0.00115 -0.00059 0.00269 0.00210 2.54226 R3 2.04813 -0.00003 0.00023 -0.00120 -0.00097 2.04716 R4 2.08695 0.00015 0.00016 -0.00040 -0.00024 2.08671 R5 2.84728 0.00006 0.00071 -0.00321 -0.00250 2.84477 R6 3.55620 -0.00033 0.00022 -0.00608 -0.00586 3.55034 R7 2.84922 0.00026 0.00043 -0.00161 -0.00118 2.84804 R8 2.09384 0.00009 0.00043 -0.00211 -0.00168 2.09217 R9 2.89135 0.00011 0.00009 -0.00090 -0.00081 2.89053 R10 2.73049 0.00068 0.00081 -0.00098 -0.00017 2.73032 R11 2.04095 -0.00011 0.00007 -0.00065 -0.00058 2.04037 R12 2.80719 0.00006 0.00055 -0.00207 -0.00152 2.80567 R13 2.51901 -0.00008 -0.00009 -0.00089 -0.00098 2.51803 R14 2.52321 0.00094 0.00008 0.00523 0.00531 2.52853 R15 2.04205 0.00010 -0.00017 0.00119 0.00103 2.04308 R16 2.04072 -0.00001 -0.00005 0.00036 0.00031 2.04103 R17 2.04434 -0.00013 -0.00004 -0.00030 -0.00034 2.04400 R18 2.04397 -0.00010 -0.00018 0.00042 0.00024 2.04421 R19 3.20814 -0.00019 -0.00024 -0.00123 -0.00147 3.20667 R20 2.75005 0.00077 0.00035 0.00425 0.00460 2.75465 A1 2.02702 0.00010 0.00007 -0.00013 -0.00007 2.02696 A2 2.06986 0.00004 0.00041 -0.00214 -0.00175 2.06811 A3 2.18565 -0.00014 -0.00050 0.00267 0.00215 2.18780 A4 1.97860 0.00009 0.00081 -0.00385 -0.00304 1.97556 A5 1.93717 0.00013 -0.00101 0.00565 0.00463 1.94180 A6 1.82586 -0.00019 0.00101 -0.00614 -0.00513 1.82073 A7 1.98543 -0.00014 0.00062 -0.00361 -0.00297 1.98246 A8 1.92354 0.00000 -0.00149 0.00802 0.00654 1.93008 A9 1.79751 0.00011 -0.00002 0.00033 0.00030 1.79780 A10 2.00663 -0.00002 0.00018 -0.00105 -0.00088 2.00575 A11 1.89154 0.00019 -0.00018 -0.00148 -0.00165 1.88989 A12 1.90069 -0.00007 -0.00015 0.00239 0.00224 1.90293 A13 1.99794 -0.00014 -0.00001 -0.00075 -0.00075 1.99719 A14 1.80212 0.00006 -0.00034 0.00308 0.00275 1.80487 A15 1.85508 -0.00003 0.00052 -0.00181 -0.00131 1.85377 A16 2.00903 0.00004 0.00004 -0.00090 -0.00088 2.00815 A17 2.19459 -0.00007 -0.00025 0.00236 0.00207 2.19666 A18 2.07895 0.00004 0.00025 -0.00098 -0.00077 2.07818 A19 1.95515 -0.00006 0.00008 -0.00071 -0.00068 1.95447 A20 2.13664 -0.00014 -0.00025 0.00057 0.00034 2.13697 A21 2.19134 0.00020 0.00018 0.00005 0.00025 2.19159 A22 1.96527 -0.00013 -0.00018 0.00025 0.00001 1.96528 A23 2.13909 -0.00006 -0.00121 0.00665 0.00544 2.14454 A24 2.17872 0.00019 0.00140 -0.00676 -0.00535 2.17337 A25 2.15422 0.00005 0.00012 -0.00049 -0.00040 2.15383 A26 2.15828 0.00004 -0.00025 0.00167 0.00139 2.15968 A27 1.97064 -0.00009 0.00013 -0.00107 -0.00097 1.96967 A28 2.15691 0.00001 -0.00029 0.00134 0.00103 2.15794 A29 2.15380 0.00002 -0.00023 0.00115 0.00091 2.15471 A30 1.97248 -0.00003 0.00052 -0.00250 -0.00199 1.97049 A31 2.04344 -0.00028 0.00004 -0.00125 -0.00126 2.04218 A32 1.68802 0.00015 0.00013 0.00081 0.00088 1.68890 A33 1.86247 -0.00002 0.00025 -0.00041 -0.00015 1.86232 A34 1.94611 -0.00002 -0.00074 0.00540 0.00468 1.95078 D1 -3.13614 -0.00009 0.00161 -0.00688 -0.00528 -3.14141 D2 0.88720 -0.00008 0.00095 -0.00356 -0.00262 0.88458 D3 -1.03993 -0.00016 0.00089 -0.00321 -0.00230 -1.04223 D4 -0.03157 0.00000 0.00128 0.00449 0.00576 -0.02581 D5 -2.29141 0.00001 0.00062 0.00782 0.00841 -2.28300 D6 2.06464 -0.00008 0.00056 0.00817 0.00874 2.07338 D7 0.00171 -0.00003 -0.00018 -0.00281 -0.00300 -0.00128 D8 3.10522 0.00014 0.00125 0.01219 0.01346 3.11868 D9 -3.10008 -0.00012 0.00015 -0.01492 -0.01479 -3.11487 D10 0.00342 0.00005 0.00159 0.00008 0.00166 0.00509 D11 -0.80169 0.00028 -0.00145 0.01559 0.01415 -0.78754 D12 2.35466 0.00013 -0.00292 0.00536 0.00240 2.35706 D13 -3.05790 0.00017 -0.00221 0.01903 0.01683 -3.04107 D14 0.09844 0.00001 -0.00368 0.00880 0.00508 0.10352 D15 1.14366 0.00017 -0.00071 0.01099 0.01028 1.15393 D16 -1.98318 0.00001 -0.00218 0.00076 -0.00147 -1.98465 D17 0.99510 0.00008 -0.00205 0.01541 0.01336 1.00846 D18 -1.00994 0.00006 -0.00138 0.00938 0.00801 -1.00193 D19 3.12773 0.00008 -0.00129 0.01146 0.01016 3.13789 D20 1.12269 0.00005 -0.00062 0.00544 0.00481 1.12750 D21 -1.03138 -0.00003 -0.00132 0.01141 0.01010 -1.02128 D22 -3.03642 -0.00006 -0.00064 0.00538 0.00476 -3.03166 D23 3.10844 0.00012 -0.00030 0.00417 0.00386 3.11231 D24 0.00223 -0.00004 -0.00162 -0.00984 -0.01146 -0.00923 D25 -0.91430 0.00008 -0.00032 0.00098 0.00067 -0.91363 D26 2.26268 -0.00008 -0.00164 -0.01304 -0.01466 2.24802 D27 1.09672 0.00011 0.00013 -0.00068 -0.00058 1.09614 D28 -2.00949 -0.00005 -0.00120 -0.01470 -0.01591 -2.02540 D29 0.93810 -0.00003 -0.00040 0.01220 0.01181 0.94991 D30 -2.19218 -0.00006 -0.00190 0.02042 0.01851 -2.17367 D31 -3.07981 0.00000 -0.00031 0.00886 0.00856 -3.07125 D32 0.07309 -0.00004 -0.00182 0.01709 0.01527 0.08836 D33 -1.10248 -0.00003 -0.00040 0.01109 0.01070 -1.09178 D34 2.05041 -0.00006 -0.00191 0.01932 0.01741 2.06782 D35 -0.93979 0.00005 -0.00185 0.01647 0.01461 -0.92519 D36 -3.07994 0.00008 -0.00180 0.01479 0.01297 -3.06697 D37 1.09466 0.00022 -0.00185 0.01497 0.01310 1.10776 D38 -0.09419 -0.00007 0.00137 -0.01952 -0.01814 -0.11233 D39 3.03225 0.00009 0.00287 -0.00887 -0.00605 3.02620 D40 3.03567 -0.00004 0.00293 -0.02805 -0.02510 3.01057 D41 -0.12107 0.00012 0.00443 -0.01740 -0.01301 -0.13408 D42 -3.14031 -0.00023 -0.00572 -0.02569 -0.03140 3.11148 D43 -0.00074 -0.00023 -0.00583 -0.03478 -0.04061 -0.04135 D44 0.01417 -0.00027 -0.00743 -0.01631 -0.02375 -0.00959 D45 -3.12945 -0.00027 -0.00755 -0.02541 -0.03296 3.12077 D46 3.13946 -0.00013 0.00030 -0.04576 -0.04546 3.09399 D47 -0.01262 -0.00008 0.00238 -0.03100 -0.02862 -0.04124 D48 0.01446 -0.00030 -0.00134 -0.05735 -0.05869 -0.04423 D49 -3.13762 -0.00025 0.00074 -0.04259 -0.04185 3.10372 D50 -0.04974 -0.00018 0.00236 -0.02091 -0.01856 -0.06830 D51 1.88675 -0.00014 0.00250 -0.01949 -0.01700 1.86975 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.085604 0.001800 NO RMS Displacement 0.017987 0.001200 NO Predicted change in Energy=-4.933075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188585 -0.945915 0.010903 2 6 0 1.648561 -1.165403 -0.199646 3 6 0 0.831882 1.337734 -0.401256 4 6 0 -0.240215 0.325221 -0.090073 5 1 0 -0.440619 -1.806103 0.205177 6 1 0 -1.262213 0.658029 0.012639 7 1 0 0.472113 2.378837 -0.512613 8 1 0 1.947045 -2.224409 -0.106042 9 6 0 1.964122 1.164683 0.612536 10 6 0 2.468915 -0.231089 0.649042 11 6 0 3.535495 -0.633694 1.349517 12 6 0 2.403366 2.167852 1.371632 13 1 0 4.155782 0.037098 1.927587 14 1 0 3.871912 -1.659072 1.393852 15 1 0 3.183649 2.061089 2.113048 16 1 0 2.022890 3.178181 1.303431 17 8 0 1.400257 1.039336 -1.695635 18 16 0 1.965610 -0.541353 -1.943143 19 8 0 1.086067 -1.298200 -2.825451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491320 0.000000 3 C 2.408061 2.640702 0.000000 4 C 1.345307 2.408618 1.507119 0.000000 5 H 1.083311 2.222398 3.445392 2.160989 0.000000 6 H 2.162742 3.441304 2.240210 1.079718 2.604617 7 H 3.377637 3.747481 1.107127 2.214338 4.343043 8 H 2.177247 1.104241 3.744276 3.359311 2.443926 9 C 2.822962 2.487673 1.529604 2.461190 3.843733 10 C 2.473480 1.505389 2.498841 2.862718 3.338124 11 C 3.618173 2.498628 3.776408 4.153061 4.300411 12 C 4.056153 3.761547 2.510337 3.538416 5.024060 13 H 4.514271 3.501041 4.261863 4.845488 5.243185 14 H 3.998504 2.779611 4.630879 4.800941 4.475767 15 H 4.736190 4.256208 3.517923 4.426039 5.632980 16 H 4.695048 4.611517 2.776996 3.899087 5.667285 17 O 2.884726 2.675913 1.444822 2.403942 3.885670 18 S 2.672038 1.878760 2.682112 3.008402 3.464796 19 O 2.995744 2.688658 3.590191 3.446274 3.431245 6 7 8 9 10 6 H 0.000000 7 H 2.498991 0.000000 8 H 4.315306 4.850835 0.000000 9 C 3.320514 2.228502 3.464475 0.000000 10 C 3.888039 3.485451 2.194500 1.484697 0.000000 11 C 5.145268 4.682647 2.678097 2.499303 1.338040 12 C 4.190811 2.706405 4.656577 1.332483 2.506262 13 H 5.779900 5.000773 3.758801 2.793596 2.133570 14 H 5.799650 5.612303 2.504876 3.496242 2.135950 15 H 5.113314 3.787807 4.981872 2.131274 2.812159 16 H 4.336959 2.518308 5.583937 2.129546 3.500040 17 O 3.186274 2.013767 3.671214 2.379351 2.872894 18 S 3.960106 3.578332 2.491578 3.072793 2.658760 19 O 4.170851 4.387113 2.999054 4.319319 3.888842 11 12 13 14 15 11 C 0.000000 12 C 3.021732 0.000000 13 H 1.081149 2.814278 0.000000 14 H 1.080066 4.099082 1.800680 0.000000 15 H 2.822876 1.081637 2.252993 3.851045 0.000000 16 H 4.101279 1.081748 3.847753 5.179390 1.802980 17 O 4.078140 3.418758 4.661024 4.789093 4.327879 18 S 3.648928 4.303389 4.484865 4.002352 4.970816 19 O 4.885859 5.600383 5.813565 5.068893 6.330358 16 17 18 19 16 H 0.000000 17 O 3.735871 0.000000 18 S 4.937455 1.696897 0.000000 19 O 6.161435 2.615199 1.457696 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537792 0.123891 1.714866 2 6 0 -0.333920 -0.960108 0.711164 3 6 0 0.399790 1.457322 -0.057607 4 6 0 -0.168668 1.360489 1.334832 5 1 0 -0.985881 -0.131475 2.667529 6 1 0 -0.264524 2.258884 1.926007 7 1 0 0.675766 2.480283 -0.378726 8 1 0 -0.652943 -1.953406 1.073009 9 6 0 1.523485 0.427991 -0.189806 10 6 0 1.068219 -0.940275 0.163615 11 6 0 1.805933 -2.046763 0.015930 12 6 0 2.759052 0.762251 -0.560149 13 1 0 2.797210 -2.048055 -0.415639 14 1 0 1.474571 -3.032196 0.308614 15 1 0 3.574400 0.055351 -0.633893 16 1 0 3.049330 1.769158 -0.828581 17 8 0 -0.616089 1.069997 -1.009174 18 16 0 -1.371020 -0.429626 -0.762862 19 8 0 -2.737437 -0.274162 -0.279526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6685439 0.9797670 0.8632727 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2590400218 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001889 0.000129 -0.000045 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339728694247E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9990 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 -0.002379266 0.002879536 0.000854570 2 6 0.000937975 -0.000893754 0.000405867 3 6 0.000100638 0.000329550 0.000138923 4 6 0.000381360 -0.002670252 0.000778769 5 1 -0.000522289 0.000007748 -0.000391097 6 1 -0.000095656 -0.000285418 -0.000251332 7 1 -0.000139747 0.000519281 -0.000159803 8 1 0.000411905 -0.000396320 -0.000221560 9 6 -0.000029143 0.000140954 -0.000037732 10 6 0.002169856 -0.000450743 0.002932090 11 6 -0.001323831 0.000319667 -0.002400632 12 6 0.000716990 0.001046232 -0.000232503 13 1 -0.000840448 -0.000289134 0.000655305 14 1 0.000052215 0.000285380 -0.000494555 15 1 0.000155478 -0.000024099 -0.000178085 16 1 -0.000509505 -0.000301824 0.000449919 17 8 0.000207333 -0.000310647 -0.000963602 18 16 0.000063764 -0.000763143 -0.001882947 19 8 0.000642371 0.000856987 0.000998403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932090 RMS 0.001009858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002951224 RMS 0.000570138 Search for a local minimum. Step number 18 out of a maximum of 114 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 9 8 10 12 11 14 13 15 16 17 18 DE= 8.72D-05 DEPred=-4.93D-05 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.37D-01 DXMaxT set to 1.26D-01 ITU= -1 1 -1 0 -1 0 -1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00319 0.00414 0.00462 0.00680 0.01021 Eigenvalues --- 0.01209 0.01789 0.01935 0.02189 0.04319 Eigenvalues --- 0.04533 0.04861 0.04884 0.06329 0.07056 Eigenvalues --- 0.07724 0.08968 0.10305 0.12148 0.12487 Eigenvalues --- 0.14284 0.15011 0.15957 0.16000 0.16036 Eigenvalues --- 0.16050 0.16123 0.18506 0.20690 0.22287 Eigenvalues --- 0.24903 0.25235 0.27535 0.27869 0.28126 Eigenvalues --- 0.29791 0.29985 0.31349 0.31524 0.31578 Eigenvalues --- 0.32284 0.36982 0.37142 0.37204 0.37233 Eigenvalues --- 0.40558 0.44577 0.57437 0.62426 0.66128 Eigenvalues --- 0.74011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-6.61476553D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.25427 0.59608 0.08535 0.06430 Iteration 1 RMS(Cart)= 0.01230891 RMS(Int)= 0.00017874 Iteration 2 RMS(Cart)= 0.00019605 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81819 0.00217 0.00245 0.00158 0.00404 2.82222 R2 2.54226 -0.00241 -0.00174 -0.00247 -0.00421 2.53806 R3 2.04716 0.00023 0.00084 -0.00010 0.00074 2.04790 R4 2.08671 0.00047 0.00025 0.00081 0.00106 2.08777 R5 2.84477 0.00053 0.00218 -0.00031 0.00187 2.84665 R6 3.55034 0.00085 0.00452 -0.00180 0.00272 3.55306 R7 2.84804 0.00097 0.00108 0.00024 0.00131 2.84935 R8 2.09217 0.00055 0.00145 -0.00020 0.00125 2.09342 R9 2.89053 0.00057 0.00067 0.00073 0.00141 2.89194 R10 2.73032 0.00113 0.00046 0.00090 0.00136 2.73168 R11 2.04037 -0.00002 0.00047 -0.00008 0.00039 2.04077 R12 2.80567 0.00069 0.00139 0.00034 0.00175 2.80742 R13 2.51803 0.00068 0.00067 0.00041 0.00109 2.51911 R14 2.52853 -0.00295 -0.00413 0.00177 -0.00236 2.52617 R15 2.04308 -0.00031 -0.00085 0.00022 -0.00063 2.04244 R16 2.04103 -0.00027 -0.00026 -0.00008 -0.00033 2.04069 R17 2.04400 -0.00001 0.00024 -0.00011 0.00013 2.04413 R18 2.04421 -0.00013 -0.00026 0.00012 -0.00013 2.04407 R19 3.20667 0.00000 0.00101 -0.00020 0.00080 3.20747 R20 2.75465 -0.00144 -0.00335 -0.00074 -0.00408 2.75056 A1 2.02696 0.00008 0.00007 0.00024 0.00031 2.02727 A2 2.06811 0.00037 0.00148 0.00029 0.00174 2.06985 A3 2.18780 -0.00045 -0.00183 -0.00068 -0.00254 2.18525 A4 1.97556 0.00034 0.00265 -0.00099 0.00165 1.97721 A5 1.94180 -0.00027 -0.00396 0.00266 -0.00129 1.94051 A6 1.82073 0.00010 0.00435 -0.00232 0.00204 1.82277 A7 1.98246 0.00000 0.00253 -0.00168 0.00085 1.98331 A8 1.93008 -0.00034 -0.00561 0.00267 -0.00295 1.92713 A9 1.79780 0.00016 -0.00026 -0.00025 -0.00051 1.79729 A10 2.00575 0.00004 0.00076 -0.00028 0.00049 2.00623 A11 1.88989 0.00006 0.00113 -0.00033 0.00080 1.89068 A12 1.90293 -0.00005 -0.00177 -0.00001 -0.00177 1.90116 A13 1.99719 -0.00008 0.00058 -0.00031 0.00026 1.99745 A14 1.80487 -0.00006 -0.00224 0.00149 -0.00076 1.80410 A15 1.85377 0.00009 0.00126 -0.00049 0.00079 1.85456 A16 2.00815 0.00036 0.00066 0.00003 0.00072 2.00887 A17 2.19666 -0.00044 -0.00164 -0.00047 -0.00210 2.19457 A18 2.07818 0.00008 0.00069 0.00052 0.00123 2.07941 A19 1.95447 -0.00034 0.00055 -0.00106 -0.00048 1.95398 A20 2.13697 -0.00007 -0.00036 0.00057 0.00014 2.13712 A21 2.19159 0.00041 -0.00012 0.00068 0.00050 2.19209 A22 1.96528 -0.00004 -0.00009 -0.00022 -0.00024 1.96504 A23 2.14454 -0.00099 -0.00463 0.00171 -0.00294 2.14159 A24 2.17337 0.00103 0.00465 -0.00149 0.00315 2.17651 A25 2.15383 0.00001 0.00035 -0.00014 0.00021 2.15403 A26 2.15968 -0.00019 -0.00117 0.00012 -0.00105 2.15863 A27 1.96967 0.00018 0.00080 0.00003 0.00084 1.97050 A28 2.15794 -0.00005 -0.00091 0.00066 -0.00025 2.15769 A29 2.15471 -0.00006 -0.00079 0.00003 -0.00077 2.15394 A30 1.97049 0.00011 0.00173 -0.00065 0.00107 1.97156 A31 2.04218 0.00013 0.00100 0.00056 0.00161 2.04380 A32 1.68890 -0.00025 -0.00062 -0.00090 -0.00147 1.68743 A33 1.86232 -0.00017 0.00023 -0.00086 -0.00064 1.86168 A34 1.95078 -0.00024 -0.00383 0.00189 -0.00195 1.94883 D1 -3.14141 0.00020 0.00485 -0.00161 0.00325 -3.13816 D2 0.88458 0.00015 0.00255 -0.00077 0.00180 0.88638 D3 -1.04223 0.00003 0.00230 -0.00040 0.00188 -1.04035 D4 -0.02581 -0.00011 -0.00393 -0.00795 -0.01188 -0.03769 D5 -2.28300 -0.00016 -0.00623 -0.00710 -0.01333 -2.29633 D6 2.07338 -0.00028 -0.00649 -0.00674 -0.01325 2.06013 D7 -0.00128 -0.00008 0.00192 -0.00360 -0.00167 -0.00296 D8 3.11868 -0.00032 -0.00974 0.00120 -0.00854 3.11014 D9 -3.11487 0.00024 0.01131 0.00321 0.01451 -3.10036 D10 0.00509 0.00000 -0.00035 0.00801 0.00765 0.01273 D11 -0.78754 0.00012 -0.01116 0.00982 -0.00134 -0.78888 D12 2.35706 0.00022 -0.00314 0.00797 0.00483 2.36189 D13 -3.04107 -0.00011 -0.01351 0.01030 -0.00322 -3.04429 D14 0.10352 -0.00001 -0.00550 0.00844 0.00295 0.10648 D15 1.15393 0.00020 -0.00788 0.00810 0.00023 1.15416 D16 -1.98465 0.00031 0.00013 0.00624 0.00640 -1.97826 D17 1.00846 -0.00043 -0.01094 0.00622 -0.00472 1.00374 D18 -1.00193 -0.00003 -0.00663 0.00476 -0.00187 -1.00380 D19 3.13789 -0.00015 -0.00817 0.00507 -0.00310 3.13479 D20 1.12750 0.00025 -0.00387 0.00361 -0.00026 1.12725 D21 -1.02128 -0.00023 -0.00814 0.00428 -0.00387 -1.02515 D22 -3.03166 0.00017 -0.00384 0.00282 -0.00103 -3.03269 D23 3.11231 -0.00019 -0.00293 0.00238 -0.00054 3.11176 D24 -0.00923 0.00004 0.00794 -0.00206 0.00588 -0.00335 D25 -0.91363 -0.00021 -0.00053 0.00144 0.00090 -0.91273 D26 2.24802 0.00002 0.01034 -0.00299 0.00732 2.25535 D27 1.09614 -0.00011 0.00063 0.00068 0.00133 1.09747 D28 -2.02540 0.00013 0.01150 -0.00376 0.00775 -2.01765 D29 0.94991 0.00001 -0.00886 0.00734 -0.00153 0.94838 D30 -2.17367 -0.00005 -0.01510 -0.00380 -0.01889 -2.19256 D31 -3.07125 0.00005 -0.00638 0.00642 0.00003 -3.07121 D32 0.08836 -0.00001 -0.01262 -0.00471 -0.01733 0.07103 D33 -1.09178 -0.00001 -0.00802 0.00777 -0.00027 -1.09205 D34 2.06782 -0.00006 -0.01426 -0.00337 -0.01763 2.05019 D35 -0.92519 0.00003 -0.01176 0.00735 -0.00440 -0.92959 D36 -3.06697 0.00004 -0.01051 0.00684 -0.00365 -3.07062 D37 1.10776 0.00012 -0.01066 0.00670 -0.00394 1.10382 D38 -0.11233 0.00010 0.01399 -0.01188 0.00210 -0.11023 D39 3.02620 -0.00001 0.00574 -0.00998 -0.00422 3.02197 D40 3.01057 0.00016 0.02046 -0.00033 0.02012 3.03070 D41 -0.13408 0.00004 0.01221 0.00157 0.01379 -0.12029 D42 3.11148 0.00022 0.01982 0.00517 0.02499 3.13647 D43 -0.04135 0.00065 0.02673 0.01002 0.03674 -0.00461 D44 -0.00959 0.00016 0.01270 -0.00750 0.00520 -0.00439 D45 3.12077 0.00059 0.01961 -0.00266 0.01695 3.13772 D46 3.09399 0.00084 0.03446 0.00450 0.03896 3.13295 D47 -0.04124 0.00034 0.02266 0.00301 0.02567 -0.01557 D48 -0.04423 0.00096 0.04348 0.00242 0.04590 0.00167 D49 3.10372 0.00046 0.03169 0.00092 0.03261 3.13633 D50 -0.06830 0.00015 0.01492 -0.00942 0.00551 -0.06279 D51 1.86975 -0.00023 0.01381 -0.01027 0.00356 1.87331 Item Value Threshold Converged? Maximum Force 0.002951 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.058977 0.001800 NO RMS Displacement 0.012306 0.001200 NO Predicted change in Energy=-1.119298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185524 -0.946113 0.013954 2 6 0 1.647689 -1.165770 -0.196368 3 6 0 0.828671 1.337121 -0.396727 4 6 0 -0.243139 0.322676 -0.087495 5 1 0 -0.447576 -1.806925 0.194489 6 1 0 -1.267183 0.652045 0.007850 7 1 0 0.467956 2.378484 -0.509169 8 1 0 1.947673 -2.225194 -0.105705 9 6 0 1.961122 1.165276 0.618158 10 6 0 2.466559 -0.231230 0.655260 11 6 0 3.534163 -0.636034 1.350503 12 6 0 2.412820 2.174026 1.363434 13 1 0 4.134286 0.025774 1.958796 14 1 0 3.884527 -1.657333 1.369315 15 1 0 3.208478 2.073101 2.089263 16 1 0 2.020192 3.180226 1.304865 17 8 0 1.397149 1.038671 -1.691855 18 16 0 1.969747 -0.539793 -1.939809 19 8 0 1.094548 -1.296187 -2.823254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493456 0.000000 3 C 2.407375 2.641098 0.000000 4 C 1.343082 2.408849 1.507813 0.000000 5 H 1.083701 2.225755 3.444325 2.157895 0.000000 6 H 2.159746 3.441313 2.241789 1.079926 2.598677 7 H 3.377332 3.748513 1.107788 2.215810 4.341772 8 H 2.180719 1.104802 3.745257 3.360302 2.449955 9 C 2.824141 2.489070 1.530350 2.463065 3.849065 10 C 2.474965 1.506381 2.499816 2.863732 3.344743 11 C 3.618825 2.496441 3.777016 4.153911 4.308318 12 C 4.064137 3.764658 2.511594 3.547789 5.039471 13 H 4.507738 3.499668 4.265585 4.841210 5.240709 14 H 4.003181 2.774246 4.628598 4.804202 4.491070 15 H 4.749822 4.260335 3.519275 4.440261 5.657871 16 H 4.696715 4.613040 2.777080 3.902169 5.674019 17 O 2.883953 2.675596 1.445543 2.403573 3.880557 18 S 2.676889 1.880200 2.684392 3.011940 3.464723 19 O 2.999771 2.687657 3.590688 3.448841 3.427211 6 7 8 9 10 6 H 0.000000 7 H 2.501722 0.000000 8 H 4.315865 4.852442 0.000000 9 C 3.325333 2.229863 3.466907 0.000000 10 C 3.891034 3.487251 2.196406 1.485622 0.000000 11 C 5.149251 4.684797 2.676363 2.501100 1.336790 12 C 4.206716 2.707571 4.661316 1.333058 2.507919 13 H 5.777048 5.006803 3.756368 2.796143 2.132269 14 H 5.807489 5.611549 2.499910 3.497262 2.134075 15 H 5.136460 3.788874 4.988271 2.131711 2.813672 16 H 4.345202 2.518521 5.586907 2.129573 3.501323 17 O 3.183888 2.014260 3.670390 2.381230 2.874932 18 S 3.961259 3.580286 2.490984 3.074171 2.660153 19 O 4.169956 4.387575 2.995989 4.318920 3.888008 11 12 13 14 15 11 C 0.000000 12 C 3.025561 0.000000 13 H 1.080814 2.816539 0.000000 14 H 1.079889 4.104299 1.800755 0.000000 15 H 2.826880 1.081705 2.250709 3.858951 0.000000 16 H 4.105853 1.081677 3.853257 5.184774 1.803616 17 O 4.077672 3.414001 4.673878 4.777682 4.318311 18 S 3.644559 4.297969 4.494910 3.983161 4.959343 19 O 4.879321 5.595407 5.818556 5.048964 6.320888 16 17 18 19 16 H 0.000000 17 O 3.735608 0.000000 18 S 4.936496 1.697321 0.000000 19 O 6.159258 2.612125 1.455535 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540231 0.129585 1.717446 2 6 0 -0.335499 -0.958135 0.714769 3 6 0 0.401506 1.458260 -0.055464 4 6 0 -0.170950 1.363346 1.336221 5 1 0 -1.002435 -0.119250 2.665526 6 1 0 -0.274901 2.262938 1.924582 7 1 0 0.677731 2.481319 -0.378332 8 1 0 -0.657981 -1.951255 1.075749 9 6 0 1.525881 0.428176 -0.184604 10 6 0 1.069276 -0.940028 0.171204 11 6 0 1.801098 -2.048973 0.023941 12 6 0 2.757523 0.758677 -0.573029 13 1 0 2.806819 -2.050239 -0.371890 14 1 0 1.454013 -3.035618 0.292686 15 1 0 3.567254 0.047547 -0.666384 16 1 0 3.051042 1.768183 -0.827526 17 8 0 -0.614327 1.070094 -1.007832 18 16 0 -1.367912 -0.431366 -0.765701 19 8 0 -2.733994 -0.275995 -0.287931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642119 0.9800976 0.8639773 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2190369088 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001000 0.000656 0.000249 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340795653383E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9990 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 -0.000300973 -0.000039636 -0.000349643 2 6 0.000470115 -0.000339072 0.000279862 3 6 -0.000275404 -0.000108655 0.000684457 4 6 -0.000175645 0.000061653 0.000298817 5 1 -0.000020320 -0.000066306 0.000125124 6 1 -0.000004490 0.000007251 -0.000072597 7 1 -0.000001288 0.000119630 -0.000071759 8 1 0.000102205 0.000033838 -0.000029628 9 6 0.000609142 0.000271966 -0.000428307 10 6 0.000679527 0.000086564 0.001095832 11 6 -0.000924703 0.000028934 -0.000819144 12 6 -0.000307493 0.000013877 -0.000004160 13 1 -0.000037981 -0.000042338 -0.000076588 14 1 -0.000076561 0.000079286 0.000016722 15 1 -0.000090490 -0.000057720 -0.000050972 16 1 0.000047813 -0.000118276 -0.000033103 17 8 0.000345900 0.000034832 -0.000377156 18 16 0.000377524 0.000256883 0.000162648 19 8 -0.000416877 -0.000222710 -0.000350406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095832 RMS 0.000329381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307084 RMS 0.000179416 Search for a local minimum. Step number 19 out of a maximum of 114 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 9 8 10 12 11 14 13 15 16 17 18 19 DE= -1.07D-04 DEPred=-1.12D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.1213D-01 3.0906D-01 Trust test= 9.53D-01 RLast= 1.03D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 1 -1 0 -1 0 -1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00316 0.00415 0.00468 0.00963 0.01179 Eigenvalues --- 0.01427 0.01764 0.01913 0.02294 0.04327 Eigenvalues --- 0.04524 0.04860 0.04931 0.06273 0.07027 Eigenvalues --- 0.07732 0.08984 0.10296 0.12282 0.12573 Eigenvalues --- 0.14500 0.14962 0.15969 0.15991 0.16038 Eigenvalues --- 0.16053 0.16125 0.18519 0.20699 0.23384 Eigenvalues --- 0.24741 0.25414 0.27528 0.27898 0.28122 Eigenvalues --- 0.29796 0.29902 0.31332 0.31529 0.31577 Eigenvalues --- 0.32152 0.36794 0.37124 0.37208 0.37236 Eigenvalues --- 0.39190 0.47637 0.59345 0.65220 0.66052 Eigenvalues --- 0.72868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.89528299D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57865 0.09755 0.27826 0.01714 0.02841 Iteration 1 RMS(Cart)= 0.00221342 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82222 0.00034 -0.00067 0.00179 0.00113 2.82335 R2 2.53806 0.00012 0.00097 -0.00082 0.00015 2.53820 R3 2.04790 0.00009 0.00004 0.00013 0.00017 2.04807 R4 2.08777 -0.00001 -0.00034 0.00041 0.00007 2.08784 R5 2.84665 -0.00002 0.00015 -0.00003 0.00012 2.84677 R6 3.55306 0.00021 0.00078 -0.00103 -0.00025 3.55282 R7 2.84935 0.00017 -0.00009 0.00075 0.00066 2.85001 R8 2.09342 0.00012 0.00009 0.00016 0.00025 2.09367 R9 2.89194 -0.00008 -0.00032 0.00006 -0.00026 2.89168 R10 2.73168 0.00044 -0.00037 0.00187 0.00150 2.73318 R11 2.04077 0.00000 0.00003 -0.00006 -0.00003 2.04074 R12 2.80742 0.00002 -0.00015 0.00009 -0.00006 2.80736 R13 2.51911 -0.00029 -0.00015 -0.00055 -0.00070 2.51841 R14 2.52617 -0.00131 -0.00068 -0.00179 -0.00247 2.52370 R15 2.04244 -0.00009 -0.00009 0.00004 -0.00006 2.04239 R16 2.04069 -0.00010 0.00003 -0.00021 -0.00018 2.04051 R17 2.04413 -0.00010 0.00005 -0.00031 -0.00026 2.04386 R18 2.04407 -0.00013 -0.00005 -0.00021 -0.00026 2.04381 R19 3.20747 0.00000 0.00009 -0.00020 -0.00011 3.20736 R20 2.75056 0.00058 0.00031 0.00092 0.00123 2.75179 A1 2.02727 -0.00002 -0.00010 -0.00005 -0.00014 2.02712 A2 2.06985 -0.00001 -0.00009 0.00016 0.00007 2.06991 A3 2.18525 0.00003 0.00028 -0.00001 0.00027 2.18552 A4 1.97721 0.00003 0.00043 -0.00008 0.00035 1.97757 A5 1.94051 -0.00002 -0.00113 0.00182 0.00069 1.94120 A6 1.82277 0.00001 0.00097 -0.00241 -0.00144 1.82133 A7 1.98331 0.00003 0.00071 -0.00114 -0.00043 1.98288 A8 1.92713 -0.00002 -0.00114 0.00139 0.00025 1.92738 A9 1.79729 -0.00004 0.00012 0.00037 0.00049 1.79778 A10 2.00623 -0.00002 0.00011 -0.00013 -0.00002 2.00622 A11 1.89068 0.00010 0.00017 0.00063 0.00080 1.89149 A12 1.90116 0.00007 0.00000 0.00084 0.00084 1.90200 A13 1.99745 -0.00002 0.00013 -0.00025 -0.00012 1.99733 A14 1.80410 -0.00003 -0.00063 0.00042 -0.00021 1.80389 A15 1.85456 -0.00011 0.00018 -0.00161 -0.00143 1.85313 A16 2.00887 -0.00005 -0.00001 -0.00008 -0.00009 2.00878 A17 2.19457 0.00004 0.00017 -0.00003 0.00014 2.19470 A18 2.07941 0.00001 -0.00022 0.00006 -0.00016 2.07924 A19 1.95398 0.00000 0.00044 -0.00065 -0.00020 1.95379 A20 2.13712 -0.00018 -0.00022 -0.00024 -0.00047 2.13665 A21 2.19209 0.00018 -0.00026 0.00089 0.00062 2.19271 A22 1.96504 0.00007 0.00006 0.00046 0.00054 1.96558 A23 2.14159 -0.00053 -0.00074 -0.00062 -0.00137 2.14022 A24 2.17651 0.00045 0.00066 0.00013 0.00078 2.17729 A25 2.15403 0.00000 0.00006 0.00000 0.00006 2.15410 A26 2.15863 -0.00003 -0.00005 0.00005 0.00000 2.15863 A27 1.97050 0.00002 -0.00002 -0.00006 -0.00008 1.97042 A28 2.15769 -0.00006 -0.00028 0.00005 -0.00023 2.15746 A29 2.15394 0.00000 -0.00001 0.00016 0.00015 2.15409 A30 1.97156 0.00006 0.00029 -0.00021 0.00008 1.97164 A31 2.04380 -0.00005 -0.00027 -0.00017 -0.00042 2.04337 A32 1.68743 0.00004 0.00036 -0.00004 0.00034 1.68777 A33 1.86168 0.00003 0.00036 -0.00058 -0.00022 1.86146 A34 1.94883 -0.00004 -0.00083 0.00068 -0.00015 1.94869 D1 -3.13816 -0.00005 0.00060 -0.00381 -0.00321 -3.14137 D2 0.88638 -0.00010 0.00024 -0.00377 -0.00353 0.88285 D3 -1.04035 -0.00005 0.00008 -0.00373 -0.00365 -1.04399 D4 -0.03769 0.00004 0.00341 -0.00143 0.00198 -0.03571 D5 -2.29633 -0.00002 0.00305 -0.00139 0.00166 -2.29467 D6 2.06013 0.00004 0.00289 -0.00135 0.00154 2.06167 D7 -0.00296 0.00005 0.00168 0.00263 0.00432 0.00136 D8 3.11014 0.00001 -0.00049 0.00031 -0.00017 3.10996 D9 -3.10036 -0.00005 -0.00133 0.00008 -0.00125 -3.10162 D10 0.01273 -0.00009 -0.00350 -0.00224 -0.00574 0.00699 D11 -0.78888 -0.00003 -0.00429 0.00338 -0.00091 -0.78979 D12 2.36189 0.00004 -0.00334 0.00755 0.00421 2.36610 D13 -3.04429 -0.00008 -0.00450 0.00285 -0.00165 -3.04594 D14 0.10648 -0.00001 -0.00355 0.00702 0.00347 0.10995 D15 1.15416 -0.00005 -0.00357 0.00153 -0.00204 1.15212 D16 -1.97826 0.00002 -0.00262 0.00570 0.00308 -1.97518 D17 1.00374 0.00003 -0.00271 0.00434 0.00164 1.00538 D18 -1.00380 0.00006 -0.00205 0.00378 0.00172 -1.00208 D19 3.13479 0.00006 -0.00222 0.00354 0.00133 3.13612 D20 1.12725 0.00009 -0.00156 0.00298 0.00141 1.12866 D21 -1.02515 0.00007 -0.00188 0.00311 0.00123 -1.02392 D22 -3.03269 0.00009 -0.00122 0.00254 0.00132 -3.03138 D23 3.11176 -0.00004 -0.00109 -0.00165 -0.00274 3.10902 D24 -0.00335 0.00000 0.00092 0.00051 0.00143 -0.00192 D25 -0.91273 0.00000 -0.00067 -0.00154 -0.00222 -0.91494 D26 2.25535 0.00004 0.00133 0.00062 0.00195 2.25730 D27 1.09747 -0.00004 -0.00037 -0.00266 -0.00303 1.09444 D28 -2.01765 0.00000 0.00164 -0.00050 0.00114 -2.01651 D29 0.94838 -0.00006 -0.00327 0.00133 -0.00194 0.94644 D30 -2.19256 0.00007 0.00169 0.00473 0.00642 -2.18615 D31 -3.07121 -0.00001 -0.00287 0.00150 -0.00137 -3.07258 D32 0.07103 0.00011 0.00209 0.00490 0.00699 0.07802 D33 -1.09205 -0.00013 -0.00345 0.00088 -0.00258 -1.09462 D34 2.05019 0.00000 0.00151 0.00428 0.00578 2.05597 D35 -0.92959 -0.00001 -0.00321 0.00438 0.00118 -0.92842 D36 -3.07062 -0.00001 -0.00299 0.00387 0.00089 -3.06973 D37 1.10382 0.00008 -0.00291 0.00468 0.00177 1.10560 D38 -0.11023 0.00012 0.00526 -0.00226 0.00300 -0.10723 D39 3.02197 0.00004 0.00428 -0.00654 -0.00226 3.01971 D40 3.03070 -0.00001 0.00011 -0.00579 -0.00568 3.02501 D41 -0.12029 -0.00009 -0.00087 -0.01007 -0.01094 -0.13123 D42 3.13647 -0.00010 -0.00124 -0.00295 -0.00419 3.13228 D43 -0.00461 -0.00010 -0.00324 -0.00249 -0.00573 -0.01034 D44 -0.00439 0.00004 0.00442 0.00093 0.00535 0.00096 D45 3.13772 0.00005 0.00241 0.00139 0.00381 3.14153 D46 3.13295 -0.00007 -0.00171 -0.00219 -0.00390 3.12905 D47 -0.01557 -0.00008 -0.00116 -0.00490 -0.00606 -0.02163 D48 0.00167 0.00001 -0.00064 0.00249 0.00185 0.00352 D49 3.13633 0.00000 -0.00008 -0.00022 -0.00030 3.13603 D50 -0.06279 -0.00005 0.00412 -0.00534 -0.00123 -0.06402 D51 1.87331 0.00000 0.00446 -0.00582 -0.00135 1.87195 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.009886 0.001800 NO RMS Displacement 0.002213 0.001200 NO Predicted change in Energy=-8.192086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185035 -0.945909 0.012698 2 6 0 1.648079 -1.165905 -0.195376 3 6 0 0.829879 1.337333 -0.397025 4 6 0 -0.242616 0.323479 -0.086530 5 1 0 -0.448215 -1.806404 0.194762 6 1 0 -1.266594 0.653411 0.007411 7 1 0 0.469604 2.378896 -0.510343 8 1 0 1.948232 -2.225221 -0.103599 9 6 0 1.963347 1.166275 0.616651 10 6 0 2.466658 -0.230902 0.656140 11 6 0 3.534851 -0.635936 1.347821 12 6 0 2.410648 2.174107 1.365149 13 1 0 4.137713 0.025673 1.953565 14 1 0 3.882827 -1.657922 1.368149 15 1 0 3.204351 2.073085 2.092896 16 1 0 2.017156 3.179828 1.306728 17 8 0 1.399220 1.037958 -1.692447 18 16 0 1.969984 -0.541295 -1.939194 19 8 0 1.093046 -1.297731 -2.821951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494051 0.000000 3 C 2.407674 2.641271 0.000000 4 C 1.343160 2.409323 1.508162 0.000000 5 H 1.083791 2.226408 3.444825 2.158194 0.000000 6 H 2.159880 3.441853 2.241990 1.079913 2.599141 7 H 3.377704 3.748815 1.107922 2.216216 4.342384 8 H 2.181520 1.104838 3.745478 3.360949 2.450997 9 C 2.826389 2.489547 1.530212 2.463948 3.851031 10 C 2.476097 1.506446 2.499512 2.863400 3.345379 11 C 3.619379 2.494441 3.775600 4.152963 4.308637 12 C 4.064108 3.764628 2.510832 3.545702 5.038588 13 H 4.509390 3.498011 4.264679 4.841276 5.242197 14 H 4.002234 2.771424 4.626865 4.802220 4.489633 15 H 4.749507 4.260190 3.518402 4.437635 5.656376 16 H 4.696050 4.612800 2.776182 3.899547 5.672480 17 O 2.884007 2.675848 1.446338 2.405219 3.881362 18 S 2.675751 1.880070 2.684654 3.012607 3.464384 19 O 2.997249 2.687813 3.590694 3.448890 3.425608 6 7 8 9 10 6 H 0.000000 7 H 2.501950 0.000000 8 H 4.316706 4.852800 0.000000 9 C 3.326668 2.229760 3.467165 0.000000 10 C 3.891019 3.487112 2.196196 1.485592 0.000000 11 C 5.149077 4.683772 2.673912 2.500441 1.335482 12 C 4.204531 2.706854 4.661023 1.332686 2.507967 13 H 5.778244 5.006347 3.753967 2.795743 2.131095 14 H 5.806066 5.610233 2.496102 3.496461 2.132810 15 H 5.133622 3.788035 4.987770 2.131125 2.813683 16 H 4.342122 2.517569 5.586441 2.129201 3.501199 17 O 3.184959 2.014863 3.670721 2.380470 2.874942 18 S 3.961318 3.580541 2.491082 3.073789 2.660599 19 O 4.168951 4.387459 2.996835 4.318881 3.888708 11 12 13 14 15 11 C 0.000000 12 C 3.026628 0.000000 13 H 1.080784 2.818644 0.000000 14 H 1.079794 4.105090 1.800603 0.000000 15 H 2.828986 1.081566 2.254433 3.860828 0.000000 16 H 4.106719 1.081537 3.855366 5.185395 1.803433 17 O 4.075055 3.415072 4.670917 4.775282 4.319584 18 S 3.641735 4.299567 4.491555 3.980495 4.961491 19 O 4.877231 5.596565 5.816093 5.046737 6.322636 16 17 18 19 16 H 0.000000 17 O 3.736911 0.000000 18 S 4.938116 1.697261 0.000000 19 O 6.160236 2.612463 1.456185 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541850 0.132323 1.716663 2 6 0 -0.335854 -0.957457 0.715596 3 6 0 0.403213 1.457608 -0.057420 4 6 0 -0.168766 1.364886 1.334987 5 1 0 -1.003300 -0.115324 2.665524 6 1 0 -0.272906 2.265570 1.921615 7 1 0 0.680095 2.480173 -0.381750 8 1 0 -0.658439 -1.950221 1.077567 9 6 0 1.526320 0.426426 -0.187188 10 6 0 1.069169 -0.940563 0.172451 11 6 0 1.797105 -2.050325 0.023960 12 6 0 2.759206 0.757137 -0.570172 13 1 0 2.801684 -2.054397 -0.374660 14 1 0 1.449078 -3.035622 0.296029 15 1 0 3.569150 0.046047 -0.660320 16 1 0 3.053437 1.766369 -0.824338 17 8 0 -0.613045 1.068611 -1.010203 18 16 0 -1.368194 -0.431505 -0.765050 19 8 0 -2.734323 -0.273451 -0.286314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645653 0.9802129 0.8639832 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2217218235 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000454 0.000060 0.000452 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340855216752E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9990 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 0.000091167 0.000094095 0.000209141 2 6 -0.000166104 -0.000270266 0.000198496 3 6 -0.000091590 -0.000143036 0.000272586 4 6 0.000129578 0.000027500 -0.000239134 5 1 0.000015307 -0.000021460 -0.000026971 6 1 0.000021634 0.000019475 0.000017451 7 1 -0.000000888 0.000016783 -0.000087372 8 1 0.000028077 0.000056362 -0.000048425 9 6 -0.000273296 -0.000252389 -0.000098109 10 6 -0.000261871 0.000562098 -0.000302237 11 6 0.000286080 -0.000364357 0.000276779 12 6 0.000053554 0.000300535 0.000096621 13 1 0.000040089 -0.000024831 -0.000001075 14 1 0.000052798 -0.000012207 0.000008909 15 1 -0.000009269 -0.000036120 0.000017575 16 1 0.000023720 -0.000032543 -0.000029080 17 8 0.000021898 -0.000017027 -0.000033993 18 16 0.000129835 0.000042175 -0.000226109 19 8 -0.000090721 0.000055212 -0.000005056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562098 RMS 0.000162526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572266 RMS 0.000084971 Search for a local minimum. Step number 20 out of a maximum of 114 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 9 8 10 12 11 14 13 15 16 17 18 19 20 DE= -5.96D-06 DEPred=-8.19D-06 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 3.5676D-01 7.7612D-02 Trust test= 7.27D-01 RLast= 2.59D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 -1 0 -1 0 -1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00318 0.00415 0.00464 0.01040 0.01194 Eigenvalues --- 0.01503 0.01806 0.02000 0.02436 0.04306 Eigenvalues --- 0.04530 0.04857 0.04966 0.06120 0.06979 Eigenvalues --- 0.07767 0.09022 0.10306 0.12279 0.12677 Eigenvalues --- 0.14485 0.15012 0.15955 0.15990 0.16041 Eigenvalues --- 0.16051 0.16179 0.18503 0.20666 0.21628 Eigenvalues --- 0.24940 0.25816 0.27656 0.27880 0.28113 Eigenvalues --- 0.29836 0.30262 0.31371 0.31532 0.31583 Eigenvalues --- 0.32601 0.37090 0.37188 0.37234 0.37244 Eigenvalues --- 0.39474 0.46718 0.59871 0.65702 0.71461 Eigenvalues --- 0.77674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.31196439D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82372 0.17832 0.00323 -0.01780 0.01253 Iteration 1 RMS(Cart)= 0.00132549 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82335 -0.00010 -0.00018 0.00006 -0.00012 2.82323 R2 2.53820 -0.00004 0.00001 -0.00019 -0.00018 2.53802 R3 2.04807 0.00000 -0.00003 0.00005 0.00003 2.04810 R4 2.08784 -0.00005 -0.00001 -0.00014 -0.00014 2.08770 R5 2.84677 0.00007 -0.00002 0.00018 0.00015 2.84693 R6 3.55282 0.00022 0.00004 0.00025 0.00030 3.55311 R7 2.85001 -0.00018 -0.00011 -0.00032 -0.00043 2.84958 R8 2.09367 0.00003 -0.00004 0.00015 0.00011 2.09378 R9 2.89168 -0.00006 0.00006 -0.00030 -0.00024 2.89144 R10 2.73318 0.00005 -0.00027 0.00054 0.00027 2.73346 R11 2.04074 -0.00001 0.00001 -0.00007 -0.00007 2.04067 R12 2.80736 0.00003 0.00002 -0.00007 -0.00006 2.80731 R13 2.51841 0.00025 0.00011 0.00015 0.00026 2.51867 R14 2.52370 0.00057 0.00038 0.00026 0.00064 2.52434 R15 2.04239 0.00001 0.00001 -0.00002 -0.00001 2.04237 R16 2.04051 0.00003 0.00003 -0.00002 0.00001 2.04052 R17 2.04386 0.00001 0.00005 -0.00010 -0.00006 2.04381 R18 2.04381 -0.00004 0.00005 -0.00021 -0.00016 2.04365 R19 3.20736 -0.00004 0.00002 -0.00013 -0.00011 3.20725 R20 2.75179 0.00003 -0.00023 0.00052 0.00030 2.75209 A1 2.02712 0.00001 0.00002 -0.00004 -0.00001 2.02711 A2 2.06991 -0.00003 -0.00002 -0.00024 -0.00025 2.06966 A3 2.18552 0.00002 -0.00005 0.00020 0.00015 2.18567 A4 1.97757 0.00003 -0.00006 0.00025 0.00019 1.97776 A5 1.94120 -0.00004 -0.00013 -0.00030 -0.00043 1.94078 A6 1.82133 0.00000 0.00027 -0.00001 0.00026 1.82159 A7 1.98288 0.00002 0.00008 0.00014 0.00022 1.98310 A8 1.92738 -0.00002 -0.00005 -0.00022 -0.00027 1.92711 A9 1.79778 0.00001 -0.00010 0.00010 0.00001 1.79779 A10 2.00622 0.00001 0.00001 0.00013 0.00014 2.00636 A11 1.89149 0.00000 -0.00016 0.00060 0.00044 1.89193 A12 1.90200 -0.00001 -0.00015 -0.00009 -0.00024 1.90176 A13 1.99733 0.00001 0.00003 0.00036 0.00039 1.99772 A14 1.80389 -0.00005 0.00003 -0.00083 -0.00079 1.80310 A15 1.85313 0.00004 0.00027 -0.00033 -0.00006 1.85308 A16 2.00878 0.00004 0.00001 0.00008 0.00008 2.00886 A17 2.19470 0.00000 -0.00002 0.00016 0.00015 2.19485 A18 2.07924 -0.00004 0.00003 -0.00022 -0.00019 2.07906 A19 1.95379 0.00000 0.00003 -0.00010 -0.00007 1.95372 A20 2.13665 -0.00006 0.00008 -0.00039 -0.00030 2.13635 A21 2.19271 0.00006 -0.00011 0.00047 0.00036 2.19307 A22 1.96558 -0.00003 -0.00010 0.00002 -0.00008 1.96550 A23 2.14022 -0.00027 0.00024 -0.00145 -0.00121 2.13901 A24 2.17729 0.00030 -0.00013 0.00145 0.00132 2.17861 A25 2.15410 0.00003 -0.00001 0.00018 0.00017 2.15426 A26 2.15863 0.00003 0.00000 0.00013 0.00012 2.15876 A27 1.97042 -0.00006 0.00002 -0.00030 -0.00028 1.97014 A28 2.15746 -0.00003 0.00004 -0.00028 -0.00024 2.15722 A29 2.15409 0.00000 -0.00003 0.00006 0.00003 2.15412 A30 1.97164 0.00003 -0.00001 0.00022 0.00021 1.97185 A31 2.04337 0.00004 0.00009 -0.00031 -0.00022 2.04315 A32 1.68777 -0.00006 -0.00006 0.00009 0.00003 1.68780 A33 1.86146 0.00002 0.00004 0.00004 0.00008 1.86154 A34 1.94869 -0.00006 0.00004 -0.00046 -0.00042 1.94827 D1 -3.14137 0.00006 0.00063 0.00190 0.00254 -3.13884 D2 0.88285 0.00005 0.00069 0.00176 0.00244 0.88530 D3 -1.04399 0.00005 0.00071 0.00177 0.00248 -1.04151 D4 -0.03571 0.00000 -0.00041 -0.00034 -0.00075 -0.03646 D5 -2.29467 -0.00001 -0.00036 -0.00048 -0.00084 -2.29551 D6 2.06167 -0.00001 -0.00033 -0.00047 -0.00080 2.06086 D7 0.00136 -0.00007 -0.00087 -0.00297 -0.00384 -0.00248 D8 3.10996 -0.00003 0.00000 -0.00215 -0.00215 3.10781 D9 -3.10162 0.00000 0.00025 -0.00055 -0.00030 -3.10192 D10 0.00699 0.00003 0.00112 0.00027 0.00139 0.00838 D11 -0.78979 0.00002 0.00024 0.00047 0.00071 -0.78908 D12 2.36610 -0.00001 -0.00076 -0.00097 -0.00173 2.36437 D13 -3.04594 0.00000 0.00036 0.00027 0.00063 -3.04531 D14 0.10995 -0.00003 -0.00063 -0.00117 -0.00181 0.10814 D15 1.15212 0.00001 0.00044 0.00039 0.00084 1.15296 D16 -1.97518 -0.00002 -0.00055 -0.00105 -0.00160 -1.97678 D17 1.00538 -0.00003 -0.00027 0.00097 0.00070 1.00608 D18 -1.00208 0.00005 -0.00029 0.00141 0.00112 -1.00096 D19 3.13612 -0.00001 -0.00020 0.00115 0.00094 3.13706 D20 1.12866 0.00007 -0.00023 0.00159 0.00136 1.13002 D21 -1.02392 0.00001 -0.00019 0.00126 0.00107 -1.02285 D22 -3.03138 0.00009 -0.00022 0.00170 0.00149 -3.02989 D23 3.10902 -0.00001 0.00053 0.00088 0.00142 3.11044 D24 -0.00192 -0.00005 -0.00027 0.00011 -0.00016 -0.00208 D25 -0.91494 0.00001 0.00043 0.00202 0.00245 -0.91249 D26 2.25730 -0.00002 -0.00037 0.00124 0.00087 2.25817 D27 1.09444 0.00005 0.00059 0.00191 0.00249 1.09693 D28 -2.01651 0.00002 -0.00022 0.00113 0.00092 -2.01559 D29 0.94644 0.00002 0.00044 0.00017 0.00061 0.94705 D30 -2.18615 -0.00001 -0.00125 0.00199 0.00074 -2.18541 D31 -3.07258 0.00004 0.00034 0.00116 0.00150 -3.07108 D32 0.07802 0.00001 -0.00136 0.00298 0.00162 0.07964 D33 -1.09462 0.00001 0.00056 0.00014 0.00070 -1.09392 D34 2.05597 -0.00002 -0.00114 0.00196 0.00083 2.05680 D35 -0.92842 0.00001 -0.00017 0.00133 0.00115 -0.92726 D36 -3.06973 0.00004 -0.00012 0.00168 0.00156 -3.06817 D37 1.10560 0.00003 -0.00029 0.00181 0.00152 1.10712 D38 -0.10723 -0.00002 -0.00067 -0.00094 -0.00161 -0.10883 D39 3.01971 0.00000 0.00036 0.00051 0.00087 3.02058 D40 3.02501 0.00000 0.00110 -0.00284 -0.00174 3.02327 D41 -0.13123 0.00003 0.00212 -0.00139 0.00073 -0.13050 D42 3.13228 -0.00001 0.00019 -0.00099 -0.00080 3.13148 D43 -0.01034 -0.00001 0.00047 -0.00109 -0.00062 -0.01096 D44 0.00096 -0.00004 -0.00175 0.00109 -0.00065 0.00031 D45 3.14153 -0.00004 -0.00147 0.00099 -0.00047 3.14106 D46 3.12905 0.00000 0.00069 0.00066 0.00134 3.13039 D47 -0.02163 0.00003 0.00108 0.00125 0.00233 -0.01929 D48 0.00352 -0.00003 -0.00044 -0.00095 -0.00138 0.00214 D49 3.13603 0.00000 -0.00004 -0.00035 -0.00039 3.13564 D50 -0.06402 -0.00001 0.00016 -0.00201 -0.00185 -0.06587 D51 1.87195 -0.00003 0.00018 -0.00205 -0.00186 1.87009 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.005459 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-1.694049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185823 -0.945421 0.014458 2 6 0 1.648547 -1.165711 -0.195106 3 6 0 0.830306 1.337341 -0.397259 4 6 0 -0.242157 0.323529 -0.087628 5 1 0 -0.447280 -1.806005 0.196698 6 1 0 -1.266220 0.653456 0.004997 7 1 0 0.470038 2.378859 -0.511570 8 1 0 1.948797 -2.224929 -0.103423 9 6 0 1.963482 1.166598 0.616604 10 6 0 2.467694 -0.230238 0.655492 11 6 0 3.535413 -0.636869 1.347627 12 6 0 2.409521 2.174692 1.365749 13 1 0 4.138815 0.023647 1.954012 14 1 0 3.882901 -1.659046 1.366977 15 1 0 3.202551 2.073771 2.094200 16 1 0 2.015472 3.180097 1.307198 17 8 0 1.400155 1.038029 -1.692635 18 16 0 1.969189 -0.541757 -1.939560 19 8 0 1.090157 -1.297221 -2.821326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493990 0.000000 3 C 2.407462 2.641146 0.000000 4 C 1.343065 2.409181 1.507934 0.000000 5 H 1.083805 2.226202 3.444652 2.158200 0.000000 6 H 2.159844 3.441697 2.241636 1.079878 2.599299 7 H 3.377621 3.748734 1.107980 2.216152 4.342372 8 H 2.181539 1.104761 3.745281 3.360828 2.450869 9 C 2.825470 2.489523 1.530084 2.464052 3.850255 10 C 2.475752 1.506528 2.499325 2.863945 3.345237 11 C 3.618328 2.493985 3.776206 4.153596 4.307361 12 C 4.062749 3.764790 2.510632 3.545491 5.037255 13 H 4.508560 3.497815 4.266204 4.842637 5.240996 14 H 4.000869 2.770526 4.627007 4.802351 4.487941 15 H 4.747789 4.260293 3.518130 4.437312 5.654595 16 H 4.694539 4.612765 2.775886 3.899027 5.670941 17 O 2.884934 2.675960 1.446484 2.404943 3.882154 18 S 2.676103 1.880226 2.684540 3.011383 3.464281 19 O 2.997207 2.688145 3.589504 3.446012 3.425060 6 7 8 9 10 6 H 0.000000 7 H 2.501689 0.000000 8 H 4.316618 4.852646 0.000000 9 C 3.326914 2.229961 3.467147 0.000000 10 C 3.891809 3.487126 2.196360 1.485562 0.000000 11 C 5.150075 4.684843 2.672981 2.501571 1.335823 12 C 4.204388 2.706954 4.661265 1.332825 2.508294 13 H 5.780114 5.008596 3.753040 2.797690 2.131492 14 H 5.806557 5.610814 2.494605 3.497355 2.133193 15 H 5.133418 3.788105 4.988013 2.131090 2.813957 16 H 4.341561 2.517591 5.586466 2.129272 3.501373 17 O 3.184243 2.014412 3.670626 2.380430 2.874341 18 S 3.959509 3.580029 2.490960 3.074489 2.660798 19 O 4.164823 4.385554 2.997482 4.318849 3.889000 11 12 13 14 15 11 C 0.000000 12 C 3.028669 0.000000 13 H 1.080777 2.821968 0.000000 14 H 1.079799 4.107115 1.800432 0.000000 15 H 2.831209 1.081537 2.258153 3.863373 0.000000 16 H 4.108660 1.081453 3.858773 5.187308 1.803464 17 O 4.075267 3.415338 4.671965 4.774878 4.319897 18 S 3.642486 4.300936 4.492979 3.980428 4.963203 19 O 4.878064 5.597008 5.817461 5.047000 6.323621 16 17 18 19 16 H 0.000000 17 O 3.737120 0.000000 18 S 4.939208 1.697203 0.000000 19 O 6.160137 2.612170 1.456343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540124 0.130270 1.716831 2 6 0 -0.335126 -0.958446 0.714493 3 6 0 0.402720 1.457423 -0.056747 4 6 0 -0.170058 1.363593 1.335009 5 1 0 -1.001444 -0.118446 2.665493 6 1 0 -0.275667 2.264055 1.921653 7 1 0 0.678469 2.480447 -0.380791 8 1 0 -0.657426 -1.951569 1.075502 9 6 0 1.526385 0.427103 -0.187037 10 6 0 1.069603 -0.940555 0.170396 11 6 0 1.797387 -2.050904 0.022482 12 6 0 2.759442 0.759430 -0.568546 13 1 0 2.802203 -2.055604 -0.375516 14 1 0 1.448601 -3.036189 0.293643 15 1 0 3.570033 0.049079 -0.658357 16 1 0 3.052934 1.769106 -0.821446 17 8 0 -0.613072 1.068530 -1.010290 18 16 0 -1.368721 -0.431249 -0.765032 19 8 0 -2.734372 -0.272077 -0.284829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647111 0.9802240 0.8638293 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2199738338 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000383 -0.000064 -0.000098 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340872533906E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9990 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 0.000038888 -0.000112781 -0.000131951 2 6 -0.000099790 -0.000155162 0.000189212 3 6 -0.000053734 -0.000018734 0.000006850 4 6 0.000053828 0.000117871 0.000037718 5 1 0.000003940 -0.000006128 0.000035948 6 1 -0.000016336 0.000010453 0.000026573 7 1 -0.000000271 0.000017265 -0.000015690 8 1 0.000034072 0.000032516 -0.000029712 9 6 -0.000108396 -0.000150993 0.000011329 10 6 -0.000035606 0.000264142 0.000063792 11 6 0.000028046 -0.000057900 0.000025362 12 6 0.000040098 0.000077551 0.000021091 13 1 0.000007012 -0.000004803 -0.000017766 14 1 0.000007468 -0.000001884 0.000005210 15 1 0.000014368 -0.000024218 0.000012500 16 1 0.000004034 -0.000007626 -0.000021640 17 8 0.000050795 -0.000066726 -0.000025412 18 16 0.000033185 -0.000011304 -0.000268463 19 8 -0.000001601 0.000098461 0.000075048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268463 RMS 0.000078356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186601 RMS 0.000034391 Search for a local minimum. Step number 21 out of a maximum of 114 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 9 8 10 12 11 14 13 15 16 17 18 19 20 21 DE= -1.73D-06 DEPred=-1.69D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 3.5676D-01 3.2924D-02 Trust test= 1.02D+00 RLast= 1.10D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 1 -1 0 -1 0 -1 1 0 -1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00315 0.00449 0.00530 0.01003 0.01194 Eigenvalues --- 0.01639 0.01827 0.01987 0.02449 0.04284 Eigenvalues --- 0.04512 0.04663 0.04983 0.06024 0.06852 Eigenvalues --- 0.07770 0.08655 0.10320 0.12099 0.12537 Eigenvalues --- 0.14441 0.15050 0.15699 0.15988 0.16007 Eigenvalues --- 0.16052 0.16160 0.18472 0.19457 0.20741 Eigenvalues --- 0.24976 0.25360 0.27501 0.27871 0.28335 Eigenvalues --- 0.29840 0.30880 0.31360 0.31535 0.31599 Eigenvalues --- 0.33261 0.37063 0.37199 0.37209 0.37234 Eigenvalues --- 0.39807 0.47061 0.61151 0.65715 0.71205 Eigenvalues --- 0.76813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.38486009D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00686 0.03906 0.01273 -0.00963 -0.04901 Iteration 1 RMS(Cart)= 0.00090131 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82323 -0.00005 0.00016 -0.00022 -0.00006 2.82317 R2 2.53802 0.00009 -0.00014 0.00016 0.00002 2.53804 R3 2.04810 0.00001 0.00000 0.00003 0.00003 2.04813 R4 2.08770 -0.00002 0.00005 -0.00019 -0.00014 2.08756 R5 2.84693 0.00009 -0.00001 0.00051 0.00050 2.84743 R6 3.55311 0.00019 -0.00014 0.00069 0.00056 3.55367 R7 2.84958 -0.00005 0.00005 -0.00034 -0.00029 2.84929 R8 2.09378 0.00002 0.00000 0.00013 0.00013 2.09391 R9 2.89144 0.00000 0.00003 -0.00024 -0.00021 2.89123 R10 2.73346 0.00006 0.00014 0.00026 0.00040 2.73386 R11 2.04067 0.00002 -0.00001 0.00001 0.00001 2.04068 R12 2.80731 -0.00009 0.00003 -0.00033 -0.00030 2.80700 R13 2.51867 0.00006 -0.00001 0.00037 0.00036 2.51903 R14 2.52434 0.00006 0.00001 0.00016 0.00017 2.52451 R15 2.04237 -0.00001 0.00001 -0.00004 -0.00003 2.04235 R16 2.04052 0.00000 -0.00001 0.00002 0.00000 2.04053 R17 2.04381 0.00002 -0.00002 0.00004 0.00002 2.04383 R18 2.04365 -0.00001 -0.00001 -0.00009 -0.00010 2.04355 R19 3.20725 -0.00004 -0.00003 0.00000 -0.00003 3.20722 R20 2.75209 -0.00010 0.00004 -0.00031 -0.00027 2.75182 A1 2.02711 -0.00001 0.00001 -0.00007 -0.00006 2.02705 A2 2.06966 0.00000 0.00002 -0.00008 -0.00006 2.06960 A3 2.18567 0.00001 -0.00003 0.00029 0.00026 2.18593 A4 1.97776 0.00001 -0.00003 0.00041 0.00037 1.97813 A5 1.94078 -0.00002 0.00018 -0.00011 0.00007 1.94084 A6 1.82159 0.00000 -0.00020 -0.00035 -0.00054 1.82105 A7 1.98310 0.00002 -0.00011 0.00015 0.00004 1.98314 A8 1.92711 -0.00001 0.00016 -0.00053 -0.00037 1.92674 A9 1.79779 0.00000 0.00001 0.00035 0.00036 1.79815 A10 2.00636 0.00001 -0.00001 0.00028 0.00026 2.00662 A11 1.89193 -0.00002 0.00001 -0.00016 -0.00015 1.89178 A12 1.90176 0.00001 0.00004 0.00040 0.00045 1.90220 A13 1.99772 0.00000 -0.00002 0.00031 0.00028 1.99800 A14 1.80310 -0.00001 0.00007 -0.00070 -0.00063 1.80247 A15 1.85308 0.00001 -0.00008 -0.00017 -0.00025 1.85282 A16 2.00886 0.00000 0.00000 0.00008 0.00007 2.00894 A17 2.19485 0.00000 -0.00001 0.00011 0.00009 2.19495 A18 2.07906 0.00000 0.00003 -0.00015 -0.00013 2.07893 A19 1.95372 0.00003 -0.00007 -0.00012 -0.00020 1.95352 A20 2.13635 0.00001 0.00000 -0.00002 -0.00002 2.13633 A21 2.19307 -0.00004 0.00007 0.00017 0.00024 2.19331 A22 1.96550 0.00000 0.00001 0.00019 0.00020 1.96569 A23 2.13901 -0.00006 0.00002 -0.00114 -0.00112 2.13789 A24 2.17861 0.00006 -0.00003 0.00094 0.00091 2.17952 A25 2.15426 0.00000 0.00000 0.00012 0.00012 2.15438 A26 2.15876 0.00001 0.00001 0.00014 0.00015 2.15891 A27 1.97014 -0.00001 0.00000 -0.00026 -0.00027 1.96987 A28 2.15722 -0.00002 0.00002 -0.00024 -0.00022 2.15700 A29 2.15412 -0.00001 0.00001 0.00004 0.00004 2.15416 A30 1.97185 0.00003 -0.00003 0.00020 0.00017 1.97202 A31 2.04315 0.00004 0.00001 0.00029 0.00030 2.04345 A32 1.68780 -0.00003 -0.00003 -0.00037 -0.00040 1.68739 A33 1.86154 -0.00001 -0.00005 -0.00021 -0.00026 1.86128 A34 1.94827 -0.00003 0.00011 -0.00064 -0.00053 1.94774 D1 -3.13884 0.00000 -0.00020 -0.00032 -0.00051 -3.13935 D2 0.88530 -0.00002 -0.00017 -0.00078 -0.00095 0.88435 D3 -1.04151 -0.00001 -0.00015 -0.00096 -0.00111 -1.04263 D4 -0.03646 0.00003 -0.00033 0.00344 0.00311 -0.03335 D5 -2.29551 0.00001 -0.00030 0.00297 0.00267 -2.29284 D6 2.06086 0.00001 -0.00028 0.00279 0.00251 2.06337 D7 -0.00248 0.00003 -0.00007 0.00093 0.00086 -0.00162 D8 3.10781 0.00002 0.00014 0.00210 0.00224 3.11005 D9 -3.10192 0.00000 0.00007 -0.00309 -0.00303 -3.10494 D10 0.00838 -0.00001 0.00028 -0.00192 -0.00165 0.00673 D11 -0.78908 -0.00001 0.00058 0.00008 0.00066 -0.78843 D12 2.36437 0.00001 0.00058 0.00133 0.00191 2.36628 D13 -3.04531 -0.00002 0.00056 -0.00052 0.00005 -3.04526 D14 0.10814 -0.00001 0.00057 0.00073 0.00130 0.10944 D15 1.15296 -0.00002 0.00043 -0.00018 0.00025 1.15320 D16 -1.97678 0.00000 0.00043 0.00106 0.00149 -1.97528 D17 1.00608 0.00001 0.00046 0.00087 0.00133 1.00741 D18 -1.00096 0.00005 0.00037 0.00175 0.00212 -0.99884 D19 3.13706 0.00001 0.00038 0.00086 0.00125 3.13831 D20 1.13002 0.00005 0.00030 0.00175 0.00204 1.13207 D21 -1.02285 0.00003 0.00033 0.00099 0.00132 -1.02153 D22 -3.02989 0.00007 0.00024 0.00187 0.00211 -3.02777 D23 3.11044 -0.00002 0.00004 -0.00142 -0.00138 3.10906 D24 -0.00208 -0.00001 -0.00015 -0.00251 -0.00267 -0.00475 D25 -0.91249 -0.00003 0.00000 -0.00091 -0.00091 -0.91340 D26 2.25817 -0.00002 -0.00019 -0.00200 -0.00220 2.25598 D27 1.09693 -0.00002 -0.00007 -0.00098 -0.00105 1.09587 D28 -2.01559 -0.00001 -0.00027 -0.00207 -0.00234 -2.01793 D29 0.94705 0.00002 0.00040 0.00023 0.00063 0.94768 D30 -2.18541 -0.00001 0.00010 -0.00202 -0.00192 -2.18733 D31 -3.07108 0.00001 0.00037 0.00072 0.00109 -3.06999 D32 0.07964 -0.00001 0.00006 -0.00153 -0.00147 0.07818 D33 -1.09392 0.00001 0.00040 -0.00008 0.00032 -1.09361 D34 2.05680 -0.00001 0.00009 -0.00233 -0.00224 2.05456 D35 -0.92726 0.00000 0.00052 0.00113 0.00165 -0.92561 D36 -3.06817 -0.00001 0.00047 0.00100 0.00147 -3.06670 D37 1.10712 -0.00001 0.00050 0.00106 0.00156 1.10868 D38 -0.10883 0.00000 -0.00064 0.00005 -0.00059 -0.10942 D39 3.02058 -0.00002 -0.00064 -0.00125 -0.00189 3.01869 D40 3.02327 0.00002 -0.00032 0.00238 0.00206 3.02534 D41 -0.13050 0.00001 -0.00033 0.00109 0.00076 -0.12973 D42 3.13148 0.00001 -0.00027 0.00029 0.00002 3.13150 D43 -0.01096 0.00000 -0.00010 0.00086 0.00076 -0.01021 D44 0.00031 -0.00002 -0.00062 -0.00228 -0.00290 -0.00259 D45 3.14106 -0.00003 -0.00045 -0.00171 -0.00216 3.13890 D46 3.13039 -0.00002 -0.00011 -0.00021 -0.00032 3.13007 D47 -0.01929 -0.00001 -0.00016 -0.00037 -0.00053 -0.01982 D48 0.00214 -0.00001 -0.00011 0.00120 0.00109 0.00323 D49 3.13564 0.00001 -0.00016 0.00104 0.00088 3.13652 D50 -0.06587 0.00000 -0.00066 -0.00110 -0.00176 -0.06763 D51 1.87009 -0.00003 -0.00070 -0.00168 -0.00238 1.86771 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003147 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-8.547860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185692 -0.945785 0.013349 2 6 0 1.648609 -1.165838 -0.194895 3 6 0 0.830249 1.337107 -0.397118 4 6 0 -0.242174 0.323255 -0.088225 5 1 0 -0.446974 -1.806264 0.197683 6 1 0 -1.266048 0.653461 0.005516 7 1 0 0.470072 2.378621 -0.512412 8 1 0 1.949274 -2.224867 -0.103284 9 6 0 1.962434 1.166576 0.617720 10 6 0 2.467070 -0.229944 0.656372 11 6 0 3.535400 -0.637300 1.347314 12 6 0 2.409191 2.175439 1.365738 13 1 0 4.139172 0.022443 1.954147 14 1 0 3.883083 -1.659436 1.365382 15 1 0 3.201629 2.074482 2.094842 16 1 0 2.015951 3.181027 1.305884 17 8 0 1.401821 1.038034 -1.692029 18 16 0 1.969665 -0.542055 -1.939652 19 8 0 1.089091 -1.296138 -2.820825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493960 0.000000 3 C 2.407391 2.641087 0.000000 4 C 1.343075 2.409115 1.507780 0.000000 5 H 1.083822 2.226147 3.444687 2.158365 0.000000 6 H 2.159907 3.441691 2.241416 1.079880 2.599627 7 H 3.377717 3.748727 1.108048 2.216248 4.342634 8 H 2.181714 1.104688 3.745159 3.360892 2.451083 9 C 2.825623 2.489776 1.529973 2.463705 3.849604 10 C 2.476004 1.506795 2.498935 2.863644 3.344672 11 C 3.618725 2.493540 3.776131 4.153733 4.306672 12 C 4.063858 3.765394 2.510681 3.546030 5.037459 13 H 4.509342 3.497613 4.266820 4.843342 5.240426 14 H 4.000999 2.769653 4.626605 4.802268 4.487145 15 H 4.748737 4.260803 3.518100 4.437607 5.654353 16 H 4.695857 4.613297 2.775994 3.899939 5.671612 17 O 2.884930 2.675699 1.446698 2.405372 3.883179 18 S 2.675775 1.880521 2.684945 3.011441 3.465049 19 O 2.995233 2.688038 3.588222 3.444097 3.425071 6 7 8 9 10 6 H 0.000000 7 H 2.501707 0.000000 8 H 4.316817 4.852580 0.000000 9 C 3.325834 2.230111 3.467262 0.000000 10 C 3.891040 3.486928 2.196568 1.485402 0.000000 11 C 5.149795 4.685146 2.672153 2.502099 1.335915 12 C 4.204046 2.707196 4.661786 1.333014 2.508469 13 H 5.780290 5.009768 3.752210 2.798797 2.131629 14 H 5.806228 5.610762 2.493253 3.497747 2.133362 15 H 5.132711 3.788360 4.988442 2.131147 2.814099 16 H 4.341781 2.517895 5.586940 2.129424 3.501443 17 O 3.185448 2.014157 3.670196 2.380284 2.873588 18 S 3.960148 3.579964 2.490888 3.075650 2.661610 19 O 4.163630 4.383584 2.997914 4.318713 3.889279 11 12 13 14 15 11 C 0.000000 12 C 3.029882 0.000000 13 H 1.080763 2.823907 0.000000 14 H 1.079802 4.108360 1.800262 0.000000 15 H 2.832660 1.081547 2.260452 3.865053 0.000000 16 H 4.109753 1.081401 3.860695 5.188430 1.803533 17 O 4.073881 3.414443 4.671093 4.772920 4.319019 18 S 3.642080 4.301576 4.493005 3.979065 4.963985 19 O 4.877692 5.596590 5.817388 5.046058 6.323581 16 17 18 19 16 H 0.000000 17 O 3.735915 0.000000 18 S 4.939331 1.697187 0.000000 19 O 6.159043 2.611578 1.456200 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541423 0.130173 1.716426 2 6 0 -0.335255 -0.958630 0.714470 3 6 0 0.402832 1.457225 -0.056382 4 6 0 -0.170661 1.363393 1.334913 5 1 0 -1.000930 -0.119119 2.665835 6 1 0 -0.275076 2.263715 1.921991 7 1 0 0.677966 2.480337 -0.380903 8 1 0 -0.657550 -1.951867 1.074944 9 6 0 1.526935 0.427412 -0.185596 10 6 0 1.070034 -0.940226 0.171095 11 6 0 1.796556 -2.051407 0.022397 12 6 0 2.759736 0.759882 -0.568472 13 1 0 2.801524 -2.057091 -0.375165 14 1 0 1.446646 -3.036565 0.292579 15 1 0 3.570558 0.049685 -0.657523 16 1 0 3.052667 1.769356 -0.822604 17 8 0 -0.611893 1.067543 -1.011062 18 16 0 -1.368872 -0.431489 -0.765435 19 8 0 -2.733905 -0.270239 -0.284602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646883 0.9802323 0.8638866 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2226423448 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000095 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340875209512E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9990 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 0.000085737 -0.000093640 0.000177326 2 6 -0.000059710 -0.000028694 0.000061414 3 6 -0.000012714 0.000045951 -0.000155671 4 6 -0.000007417 0.000075948 0.000048004 5 1 -0.000019615 0.000004883 -0.000089264 6 1 -0.000031772 -0.000011551 -0.000023939 7 1 -0.000004936 -0.000009064 0.000029221 8 1 0.000021003 0.000020100 -0.000000761 9 6 0.000130770 0.000091782 0.000049458 10 6 0.000015972 -0.000021165 0.000004217 11 6 -0.000057591 0.000065948 0.000040680 12 6 -0.000066506 -0.000174824 -0.000027501 13 1 -0.000003144 0.000014258 -0.000022792 14 1 -0.000011643 0.000001515 -0.000005821 15 1 0.000025731 -0.000012075 -0.000013906 16 1 -0.000013644 -0.000003255 -0.000015510 17 8 0.000029164 -0.000067848 0.000030123 18 16 0.000027071 0.000106746 -0.000040508 19 8 -0.000046756 -0.000005014 -0.000044770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177326 RMS 0.000059633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194092 RMS 0.000035411 Search for a local minimum. Step number 22 out of a maximum of 114 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 9 8 10 12 11 14 13 15 16 17 18 19 20 21 22 DE= -2.68D-07 DEPred=-8.55D-07 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.22D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 -1 1 -1 0 -1 0 -1 1 0 -1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00309 0.00487 0.00595 0.01086 0.01228 Eigenvalues --- 0.01703 0.01821 0.01972 0.02390 0.04296 Eigenvalues --- 0.04482 0.04602 0.05032 0.06137 0.06722 Eigenvalues --- 0.07770 0.08596 0.10328 0.11940 0.12492 Eigenvalues --- 0.14356 0.15024 0.15785 0.15991 0.16004 Eigenvalues --- 0.16053 0.16205 0.18523 0.20163 0.20854 Eigenvalues --- 0.24882 0.25628 0.27590 0.27916 0.28316 Eigenvalues --- 0.29782 0.31187 0.31357 0.31539 0.31714 Eigenvalues --- 0.33164 0.37048 0.37187 0.37202 0.37248 Eigenvalues --- 0.39186 0.46437 0.59696 0.65326 0.74106 Eigenvalues --- 0.77310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.53328063D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59567 0.52501 -0.08725 -0.03508 0.00165 Iteration 1 RMS(Cart)= 0.00068821 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82317 -0.00003 0.00004 -0.00007 -0.00003 2.82314 R2 2.53804 0.00007 -0.00002 0.00013 0.00011 2.53815 R3 2.04813 -0.00001 0.00000 -0.00001 -0.00001 2.04812 R4 2.08756 -0.00001 0.00004 -0.00007 -0.00003 2.08753 R5 2.84743 -0.00001 -0.00018 0.00024 0.00006 2.84749 R6 3.55367 0.00010 -0.00020 0.00036 0.00016 3.55383 R7 2.84929 0.00002 0.00009 -0.00004 0.00004 2.84934 R8 2.09391 -0.00001 -0.00003 0.00004 0.00000 2.09391 R9 2.89123 0.00003 0.00004 -0.00001 0.00004 2.89127 R10 2.73386 -0.00003 -0.00008 0.00014 0.00006 2.73392 R11 2.04068 0.00002 -0.00001 0.00005 0.00004 2.04072 R12 2.80700 -0.00008 0.00011 -0.00029 -0.00018 2.80682 R13 2.51903 -0.00019 -0.00014 -0.00005 -0.00019 2.51884 R14 2.52451 -0.00008 -0.00007 -0.00004 -0.00011 2.52440 R15 2.04235 -0.00001 0.00001 -0.00002 -0.00001 2.04234 R16 2.04053 -0.00001 -0.00001 -0.00001 -0.00001 2.04052 R17 2.04383 0.00001 -0.00002 0.00004 0.00002 2.04385 R18 2.04355 0.00000 0.00001 -0.00002 -0.00001 2.04354 R19 3.20722 -0.00006 -0.00001 -0.00007 -0.00007 3.20714 R20 2.75182 0.00006 0.00019 -0.00009 0.00010 2.75192 A1 2.02705 -0.00001 0.00002 -0.00007 -0.00005 2.02700 A2 2.06960 0.00002 -0.00001 0.00003 0.00002 2.06962 A3 2.18593 -0.00001 -0.00007 0.00001 -0.00007 2.18586 A4 1.97813 0.00000 -0.00012 0.00024 0.00012 1.97825 A5 1.94084 -0.00001 -0.00005 0.00003 -0.00003 1.94082 A6 1.82105 0.00001 0.00020 -0.00033 -0.00013 1.82092 A7 1.98314 0.00001 -0.00001 -0.00001 -0.00002 1.98312 A8 1.92674 0.00001 0.00013 -0.00018 -0.00005 1.92668 A9 1.79815 -0.00002 -0.00013 0.00022 0.00010 1.79825 A10 2.00662 0.00000 -0.00009 0.00007 -0.00002 2.00660 A11 1.89178 -0.00004 0.00014 -0.00027 -0.00013 1.89165 A12 1.90220 0.00003 -0.00018 0.00036 0.00018 1.90239 A13 1.99800 0.00002 -0.00007 0.00007 0.00000 1.99800 A14 1.80247 0.00001 0.00015 -0.00001 0.00014 1.80261 A15 1.85282 -0.00001 0.00005 -0.00021 -0.00016 1.85266 A16 2.00894 -0.00001 -0.00002 0.00008 0.00005 2.00899 A17 2.19495 -0.00001 -0.00001 -0.00008 -0.00009 2.19486 A18 2.07893 0.00002 0.00002 -0.00001 0.00001 2.07894 A19 1.95352 0.00003 0.00007 -0.00003 0.00004 1.95356 A20 2.13633 0.00005 -0.00004 0.00014 0.00010 2.13643 A21 2.19331 -0.00008 -0.00003 -0.00011 -0.00015 2.19316 A22 1.96569 0.00001 -0.00007 0.00014 0.00007 1.96576 A23 2.13789 0.00009 0.00027 -0.00019 0.00008 2.13797 A24 2.17952 -0.00010 -0.00019 0.00006 -0.00012 2.17940 A25 2.15438 -0.00002 -0.00003 -0.00003 -0.00005 2.15433 A26 2.15891 0.00000 -0.00004 0.00007 0.00003 2.15893 A27 1.96987 0.00002 0.00007 -0.00004 0.00003 1.96990 A28 2.15700 -0.00001 0.00005 -0.00010 -0.00005 2.15695 A29 2.15416 -0.00002 -0.00001 -0.00003 -0.00004 2.15413 A30 1.97202 0.00003 -0.00004 0.00013 0.00009 1.97211 A31 2.04345 0.00002 -0.00016 0.00019 0.00003 2.04347 A32 1.68739 0.00000 0.00018 -0.00018 0.00000 1.68739 A33 1.86128 0.00003 0.00011 -0.00008 0.00003 1.86131 A34 1.94774 -0.00001 0.00016 -0.00032 -0.00016 1.94758 D1 -3.13935 0.00001 0.00040 -0.00052 -0.00012 -3.13947 D2 0.88435 0.00001 0.00056 -0.00073 -0.00017 0.88417 D3 -1.04263 0.00003 0.00062 -0.00083 -0.00021 -1.04283 D4 -0.03335 -0.00003 -0.00126 -0.00151 -0.00277 -0.03612 D5 -2.29284 -0.00003 -0.00110 -0.00172 -0.00282 -2.29566 D6 2.06337 -0.00001 -0.00104 -0.00182 -0.00285 2.06052 D7 -0.00162 0.00001 -0.00066 0.00092 0.00025 -0.00137 D8 3.11005 -0.00001 -0.00116 0.00039 -0.00077 3.10928 D9 -3.10494 0.00005 0.00112 0.00197 0.00310 -3.10185 D10 0.00673 0.00003 0.00063 0.00145 0.00207 0.00881 D11 -0.78843 -0.00002 -0.00021 0.00016 -0.00005 -0.78847 D12 2.36628 -0.00002 -0.00085 -0.00084 -0.00169 2.36459 D13 -3.04526 -0.00002 0.00001 -0.00018 -0.00017 -3.04544 D14 0.10944 -0.00002 -0.00063 -0.00118 -0.00181 0.10762 D15 1.15320 -0.00003 -0.00007 -0.00009 -0.00016 1.15304 D16 -1.97528 -0.00003 -0.00070 -0.00109 -0.00180 -1.97708 D17 1.00741 0.00000 -0.00039 0.00074 0.00035 1.00776 D18 -0.99884 0.00001 -0.00066 0.00118 0.00052 -0.99832 D19 3.13831 0.00001 -0.00034 0.00073 0.00039 3.13870 D20 1.13207 0.00002 -0.00061 0.00117 0.00055 1.13262 D21 -1.02153 0.00002 -0.00036 0.00075 0.00039 -1.02114 D22 -3.02777 0.00002 -0.00063 0.00119 0.00056 -3.02721 D23 3.10906 0.00001 0.00064 -0.00067 -0.00003 3.10903 D24 -0.00475 0.00004 0.00110 -0.00018 0.00092 -0.00383 D25 -0.91340 0.00001 0.00059 -0.00075 -0.00017 -0.91357 D26 2.25598 0.00003 0.00105 -0.00026 0.00078 2.25676 D27 1.09587 -0.00002 0.00062 -0.00095 -0.00033 1.09555 D28 -2.01793 0.00001 0.00108 -0.00046 0.00062 -2.01731 D29 0.94768 0.00001 -0.00024 0.00024 -0.00001 0.94767 D30 -2.18733 0.00002 0.00111 0.00022 0.00133 -2.18601 D31 -3.06999 -0.00001 -0.00031 0.00016 -0.00015 -3.07014 D32 0.07818 0.00000 0.00105 0.00014 0.00119 0.07937 D33 -1.09361 0.00000 -0.00013 0.00005 -0.00008 -1.09368 D34 2.05456 0.00001 0.00123 0.00003 0.00126 2.05582 D35 -0.92561 0.00002 -0.00048 0.00100 0.00052 -0.92509 D36 -3.06670 0.00000 -0.00037 0.00074 0.00037 -3.06633 D37 1.10868 -0.00002 -0.00038 0.00076 0.00038 1.10906 D38 -0.10942 0.00000 0.00014 -0.00010 0.00005 -0.10938 D39 3.01869 0.00000 0.00080 0.00093 0.00174 3.02043 D40 3.02534 -0.00001 -0.00127 -0.00007 -0.00134 3.02399 D41 -0.12973 -0.00001 -0.00061 0.00096 0.00035 -0.12939 D42 3.13150 0.00002 -0.00029 0.00030 0.00001 3.13151 D43 -0.01021 -0.00001 -0.00063 -0.00003 -0.00067 -0.01087 D44 -0.00259 0.00003 0.00126 0.00027 0.00154 -0.00105 D45 3.13890 0.00000 0.00092 -0.00006 0.00086 3.13976 D46 3.13007 -0.00002 0.00010 0.00000 0.00009 3.13017 D47 -0.01982 0.00000 0.00025 0.00057 0.00082 -0.01900 D48 0.00323 -0.00002 -0.00062 -0.00113 -0.00175 0.00147 D49 3.13652 0.00000 -0.00047 -0.00056 -0.00103 3.13549 D50 -0.06763 -0.00001 0.00044 -0.00093 -0.00049 -0.06812 D51 1.86771 0.00001 0.00069 -0.00119 -0.00050 1.86721 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003316 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-4.969528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186107 -0.945793 0.013810 2 6 0 1.648933 -1.165796 -0.194992 3 6 0 0.830428 1.337164 -0.397306 4 6 0 -0.241799 0.323306 -0.087639 5 1 0 -0.446863 -1.806513 0.195928 6 1 0 -1.265770 0.653359 0.005836 7 1 0 0.470136 2.378651 -0.512507 8 1 0 1.949810 -2.224750 -0.103381 9 6 0 1.963057 1.166764 0.617087 10 6 0 2.467674 -0.229660 0.655792 11 6 0 3.535158 -0.637072 1.347890 12 6 0 2.409212 2.175235 1.365809 13 1 0 4.138975 0.022902 1.954418 14 1 0 3.882443 -1.659322 1.366804 15 1 0 3.201970 2.074202 2.094571 16 1 0 2.015543 3.180684 1.306516 17 8 0 1.401679 1.037913 -1.692354 18 16 0 1.969003 -0.542297 -1.940121 19 8 0 1.087509 -1.296156 -2.820656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493942 0.000000 3 C 2.407501 2.641154 0.000000 4 C 1.343133 2.409112 1.507804 0.000000 5 H 1.083816 2.226140 3.444722 2.158377 0.000000 6 H 2.159929 3.441679 2.241463 1.079902 2.599560 7 H 3.377811 3.748798 1.108051 2.216260 4.342622 8 H 2.181768 1.104672 3.745215 3.360950 2.451234 9 C 2.825666 2.489775 1.529993 2.463625 3.850385 10 C 2.475992 1.506825 2.498905 2.863512 3.345515 11 C 3.618179 2.493567 3.776093 4.153128 4.307099 12 C 4.063362 3.765185 2.510677 3.545421 5.037867 13 H 4.508824 3.497610 4.266659 4.842667 5.241084 14 H 4.000327 2.769718 4.626641 4.801623 4.487260 15 H 4.748196 4.260471 3.518080 4.437029 5.654978 16 H 4.695288 4.613114 2.775981 3.899214 5.671771 17 O 2.885082 2.675735 1.446730 2.405575 3.882457 18 S 2.675701 1.880604 2.684959 3.011412 3.463720 19 O 2.994909 2.688179 3.587909 3.443704 3.422652 6 7 8 9 10 6 H 0.000000 7 H 2.501736 0.000000 8 H 4.316872 4.852640 0.000000 9 C 3.326039 2.230127 3.467219 0.000000 10 C 3.891113 3.486885 2.196568 1.485306 0.000000 11 C 5.149293 4.685085 2.672121 2.501879 1.335854 12 C 4.203704 2.707299 4.661484 1.332912 2.508199 13 H 5.779768 5.009556 3.752188 2.798481 2.131540 14 H 5.805585 5.610782 2.493235 3.497553 2.133317 15 H 5.132476 3.788465 4.987973 2.131035 2.813726 16 H 4.341216 2.518012 5.586666 2.129306 3.501186 17 O 3.185437 2.014296 3.670184 2.380181 2.873478 18 S 3.959810 3.580031 2.490909 3.075749 2.661800 19 O 4.162641 4.383253 2.998239 4.318638 3.889468 11 12 13 14 15 11 C 0.000000 12 C 3.029381 0.000000 13 H 1.080758 2.823310 0.000000 14 H 1.079796 4.107826 1.800271 0.000000 15 H 2.831882 1.081558 2.259525 3.864180 0.000000 16 H 4.109283 1.081397 3.860095 5.187929 1.803592 17 O 4.074357 3.414818 4.671400 4.773647 4.319229 18 S 3.643190 4.302085 4.493958 3.980545 4.964374 19 O 4.878745 5.596780 5.818307 5.047610 6.323742 16 17 18 19 16 H 0.000000 17 O 3.736511 0.000000 18 S 4.939980 1.697147 0.000000 19 O 6.159293 2.611445 1.456255 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541008 0.128751 1.716366 2 6 0 -0.334883 -0.959321 0.713633 3 6 0 0.402451 1.457247 -0.055933 4 6 0 -0.170456 1.362316 1.335554 5 1 0 -1.002566 -0.120762 2.664714 6 1 0 -0.275517 2.262314 1.923053 7 1 0 0.677341 2.480638 -0.379789 8 1 0 -0.656815 -1.952910 1.073413 9 6 0 1.526714 0.427705 -0.186144 10 6 0 1.070265 -0.940164 0.169836 11 6 0 1.797773 -2.050730 0.021908 12 6 0 2.759651 0.760718 -0.567749 13 1 0 2.802655 -2.055735 -0.375866 14 1 0 1.448638 -3.036080 0.292369 15 1 0 3.570481 0.050593 -0.657432 16 1 0 3.052562 1.770491 -0.820695 17 8 0 -0.612365 1.067828 -1.010673 18 16 0 -1.369270 -0.431273 -0.765515 19 8 0 -2.734073 -0.269992 -0.283872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651065 0.9801010 0.8637979 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2239905870 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000258 -0.000049 -0.000104 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879365295E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9990 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 0.000051507 -0.000044284 -0.000008654 2 6 -0.000031569 -0.000003857 0.000056249 3 6 0.000020258 0.000037371 -0.000094387 4 6 0.000005684 0.000028050 -0.000015866 5 1 -0.000006326 0.000013205 0.000020821 6 1 -0.000015739 -0.000008345 -0.000002971 7 1 0.000000979 -0.000018285 0.000015805 8 1 0.000017575 0.000016130 0.000002544 9 6 0.000012260 0.000035216 0.000012429 10 6 -0.000083880 -0.000092048 0.000025432 11 6 0.000051472 0.000039073 0.000013073 12 6 0.000017650 -0.000042760 -0.000006744 13 1 -0.000005120 0.000009657 -0.000000954 14 1 -0.000009623 -0.000003576 -0.000002504 15 1 0.000011823 -0.000004415 0.000002682 16 1 -0.000011877 0.000005473 -0.000005009 17 8 -0.000009612 -0.000066869 0.000045984 18 16 0.000000954 0.000092330 -0.000044616 19 8 -0.000016417 0.000007933 -0.000013313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094387 RMS 0.000033852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068782 RMS 0.000018424 Search for a local minimum. Step number 23 out of a maximum of 114 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 9 8 10 12 11 14 13 15 16 17 18 19 20 21 22 23 DE= -4.16D-07 DEPred=-4.97D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 8.41D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 -1 1 -1 0 -1 0 -1 1 0 -1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00315 0.00486 0.00962 0.01130 0.01298 Eigenvalues --- 0.01572 0.01832 0.01975 0.02340 0.04341 Eigenvalues --- 0.04493 0.04634 0.05035 0.06161 0.06499 Eigenvalues --- 0.07754 0.08689 0.10203 0.11961 0.12620 Eigenvalues --- 0.14437 0.15032 0.15876 0.15985 0.15999 Eigenvalues --- 0.16054 0.16244 0.18515 0.20606 0.22330 Eigenvalues --- 0.24715 0.25731 0.27595 0.27967 0.28357 Eigenvalues --- 0.29591 0.30789 0.31348 0.31555 0.31658 Eigenvalues --- 0.32197 0.37041 0.37138 0.37209 0.37239 Eigenvalues --- 0.39716 0.46392 0.58420 0.65349 0.72736 Eigenvalues --- 0.77369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.13560833D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82177 0.10449 0.05298 0.01309 0.00767 Iteration 1 RMS(Cart)= 0.00027661 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82314 -0.00003 0.00000 -0.00009 -0.00009 2.82305 R2 2.53815 0.00003 -0.00002 0.00008 0.00006 2.53822 R3 2.04812 0.00000 0.00000 0.00000 -0.00001 2.04811 R4 2.08753 -0.00001 0.00002 -0.00005 -0.00003 2.08750 R5 2.84749 -0.00003 -0.00005 -0.00002 -0.00007 2.84741 R6 3.55383 0.00007 -0.00007 0.00028 0.00021 3.55403 R7 2.84934 0.00000 0.00002 0.00004 0.00005 2.84939 R8 2.09391 -0.00002 -0.00001 -0.00002 -0.00003 2.09388 R9 2.89127 0.00002 0.00002 0.00010 0.00011 2.89138 R10 2.73392 -0.00005 -0.00006 -0.00012 -0.00018 2.73374 R11 2.04072 0.00001 -0.00001 0.00005 0.00004 2.04076 R12 2.80682 -0.00001 0.00006 -0.00007 -0.00001 2.80681 R13 2.51884 -0.00003 0.00001 -0.00003 -0.00003 2.51881 R14 2.52440 0.00002 0.00001 0.00001 0.00003 2.52442 R15 2.04234 0.00000 0.00000 -0.00001 0.00000 2.04233 R16 2.04052 0.00000 0.00000 -0.00001 0.00000 2.04052 R17 2.04385 0.00001 0.00000 0.00004 0.00004 2.04388 R18 2.04354 0.00001 0.00001 0.00001 0.00002 2.04356 R19 3.20714 -0.00006 0.00002 -0.00010 -0.00008 3.20706 R20 2.75192 0.00001 -0.00001 0.00004 0.00002 2.75195 A1 2.02700 0.00000 0.00001 -0.00004 -0.00002 2.02697 A2 2.06962 0.00001 0.00001 0.00011 0.00011 2.06973 A3 2.18586 -0.00002 -0.00001 -0.00007 -0.00009 2.18578 A4 1.97825 0.00001 -0.00006 0.00022 0.00017 1.97841 A5 1.94082 0.00000 0.00000 -0.00021 -0.00020 1.94061 A6 1.82092 -0.00001 0.00007 -0.00004 0.00003 1.82095 A7 1.98312 -0.00001 0.00000 -0.00007 -0.00007 1.98304 A8 1.92668 0.00002 0.00004 -0.00009 -0.00005 1.92664 A9 1.79825 0.00000 -0.00005 0.00018 0.00013 1.79838 A10 2.00660 0.00000 -0.00002 0.00001 -0.00001 2.00659 A11 1.89165 -0.00002 0.00002 0.00000 0.00002 1.89167 A12 1.90239 0.00000 -0.00007 0.00000 -0.00007 1.90232 A13 1.99800 0.00001 -0.00003 0.00003 0.00000 1.99800 A14 1.80261 0.00000 0.00004 0.00008 0.00012 1.80273 A15 1.85266 0.00000 0.00006 -0.00013 -0.00007 1.85259 A16 2.00899 0.00000 -0.00002 0.00009 0.00007 2.00906 A17 2.19486 -0.00001 0.00001 -0.00012 -0.00012 2.19474 A18 2.07894 0.00001 0.00001 0.00004 0.00005 2.07899 A19 1.95356 0.00000 0.00001 0.00007 0.00008 1.95364 A20 2.13643 0.00003 -0.00001 0.00011 0.00010 2.13653 A21 2.19316 -0.00004 0.00000 -0.00018 -0.00018 2.19299 A22 1.96576 0.00000 -0.00003 0.00003 0.00001 1.96577 A23 2.13797 0.00006 0.00010 0.00006 0.00017 2.13813 A24 2.17940 -0.00007 -0.00008 -0.00010 -0.00018 2.17921 A25 2.15433 -0.00001 0.00000 -0.00004 -0.00005 2.15428 A26 2.15893 -0.00001 -0.00002 -0.00001 -0.00002 2.15891 A27 1.96990 0.00001 0.00002 0.00005 0.00007 1.96997 A28 2.15695 0.00000 0.00003 -0.00004 -0.00001 2.15693 A29 2.15413 -0.00001 0.00000 -0.00006 -0.00006 2.15407 A30 1.97211 0.00001 -0.00003 0.00010 0.00007 1.97218 A31 2.04347 0.00003 -0.00002 0.00002 0.00000 2.04347 A32 1.68739 -0.00001 0.00003 0.00004 0.00007 1.68746 A33 1.86131 0.00001 0.00001 0.00004 0.00006 1.86137 A34 1.94758 -0.00001 0.00008 -0.00024 -0.00016 1.94742 D1 -3.13947 0.00000 0.00003 0.00042 0.00045 -3.13902 D2 0.88417 0.00001 0.00008 0.00051 0.00059 0.88476 D3 -1.04283 0.00002 0.00010 0.00041 0.00050 -1.04233 D4 -0.03612 0.00001 0.00026 0.00021 0.00048 -0.03564 D5 -2.29566 0.00001 0.00031 0.00030 0.00061 -2.29504 D6 2.06052 0.00002 0.00033 0.00020 0.00053 2.06105 D7 -0.00137 0.00000 -0.00006 -0.00052 -0.00058 -0.00195 D8 3.10928 0.00000 0.00002 -0.00021 -0.00019 3.10910 D9 -3.10185 0.00000 -0.00031 -0.00030 -0.00062 -3.10246 D10 0.00881 0.00000 -0.00023 0.00001 -0.00022 0.00859 D11 -0.78847 -0.00001 -0.00005 -0.00041 -0.00045 -0.78893 D12 2.36459 0.00001 0.00016 0.00019 0.00035 2.36494 D13 -3.04544 -0.00001 0.00003 -0.00047 -0.00044 -3.04588 D14 0.10762 0.00000 0.00024 0.00013 0.00036 0.10799 D15 1.15304 -0.00003 0.00001 -0.00044 -0.00043 1.15261 D16 -1.97708 -0.00001 0.00022 0.00015 0.00037 -1.97671 D17 1.00776 0.00000 -0.00019 0.00021 0.00002 1.00778 D18 -0.99832 0.00001 -0.00029 0.00043 0.00015 -0.99817 D19 3.13870 0.00001 -0.00019 0.00040 0.00021 3.13891 D20 1.13262 0.00002 -0.00029 0.00063 0.00034 1.13296 D21 -1.02114 0.00000 -0.00020 0.00037 0.00018 -1.02096 D22 -3.02721 0.00001 -0.00030 0.00060 0.00031 -3.02691 D23 3.10903 0.00001 0.00010 0.00040 0.00050 3.10952 D24 -0.00383 0.00001 0.00003 0.00011 0.00013 -0.00370 D25 -0.91357 0.00001 0.00006 0.00045 0.00051 -0.91305 D26 2.25676 0.00001 -0.00001 0.00016 0.00015 2.25691 D27 1.09555 0.00000 0.00011 0.00030 0.00040 1.09595 D28 -2.01731 0.00000 0.00003 0.00001 0.00004 -2.01727 D29 0.94767 0.00000 -0.00004 -0.00035 -0.00039 0.94728 D30 -2.18601 -0.00001 -0.00016 -0.00036 -0.00052 -2.18652 D31 -3.07014 -0.00001 -0.00007 -0.00030 -0.00038 -3.07052 D32 0.07937 -0.00001 -0.00019 -0.00032 -0.00051 0.07886 D33 -1.09368 0.00001 0.00000 -0.00028 -0.00028 -1.09397 D34 2.05582 0.00000 -0.00012 -0.00029 -0.00041 2.05541 D35 -0.92509 0.00000 -0.00025 0.00038 0.00013 -0.92496 D36 -3.06633 0.00000 -0.00021 0.00032 0.00011 -3.06623 D37 1.10906 -0.00001 -0.00023 0.00031 0.00008 1.10914 D38 -0.10938 0.00000 0.00005 0.00032 0.00037 -0.10901 D39 3.02043 -0.00002 -0.00017 -0.00029 -0.00046 3.01997 D40 3.02399 0.00001 0.00017 0.00034 0.00050 3.02450 D41 -0.12939 -0.00001 -0.00005 -0.00027 -0.00032 -0.12971 D42 3.13151 0.00001 0.00005 0.00019 0.00024 3.13175 D43 -0.01087 0.00001 0.00012 0.00001 0.00013 -0.01074 D44 -0.00105 0.00000 -0.00009 0.00018 0.00009 -0.00096 D45 3.13976 0.00000 -0.00001 0.00000 -0.00001 3.13974 D46 3.13017 -0.00001 0.00001 -0.00044 -0.00043 3.12973 D47 -0.01900 -0.00001 -0.00011 -0.00052 -0.00063 -0.01963 D48 0.00147 0.00001 0.00025 0.00023 0.00047 0.00195 D49 3.13549 0.00001 0.00013 0.00015 0.00028 3.13577 D50 -0.06812 0.00000 0.00026 -0.00042 -0.00015 -0.06827 D51 1.86721 0.00001 0.00031 -0.00042 -0.00010 1.86710 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.031258D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5068 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8806 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1081 -DE/DX = 0.0 ! ! R9 R(3,9) 1.53 -DE/DX = 0.0 ! ! R10 R(3,17) 1.4467 -DE/DX = -0.0001 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4853 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3329 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6971 -DE/DX = -0.0001 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1385 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5803 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2407 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3454 -DE/DX = 0.0 ! ! A5 A(1,2,10) 111.2005 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.331 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.6242 -DE/DX = 0.0 ! ! A8 A(8,2,18) 110.3908 -DE/DX = 0.0 ! ! A9 A(10,2,18) 103.032 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9698 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.3835 -DE/DX = 0.0 ! ! A12 A(4,3,17) 108.9988 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.4767 -DE/DX = 0.0 ! ! A14 A(7,3,17) 103.2821 -DE/DX = 0.0 ! ! A15 A(9,3,17) 106.1497 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1065 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.756 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1144 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.931 -DE/DX = 0.0 ! ! A20 A(3,9,12) 122.4082 -DE/DX = 0.0 ! ! A21 A(10,9,12) 125.6591 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.6298 -DE/DX = 0.0 ! ! A23 A(2,10,11) 122.4964 -DE/DX = 0.0001 ! ! A24 A(9,10,11) 124.8702 -DE/DX = -0.0001 ! ! A25 A(10,11,13) 123.4339 -DE/DX = 0.0 ! ! A26 A(10,11,14) 123.6978 -DE/DX = 0.0 ! ! A27 A(13,11,14) 112.8671 -DE/DX = 0.0 ! ! A28 A(9,12,15) 123.5839 -DE/DX = 0.0 ! ! A29 A(9,12,16) 123.4223 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9938 -DE/DX = 0.0 ! ! A31 A(3,17,18) 117.0824 -DE/DX = 0.0 ! ! A32 A(2,18,17) 96.6804 -DE/DX = 0.0 ! ! A33 A(2,18,19) 106.6454 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.5879 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.8786 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.6594 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -59.75 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0695 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -131.5315 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 118.059 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0785 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.1489 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7228 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.5046 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -45.1763 -DE/DX = 0.0 ! ! D12 D(1,2,10,11) 135.4808 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -174.4907 -DE/DX = 0.0 ! ! D14 D(8,2,10,11) 6.1663 -DE/DX = 0.0 ! ! D15 D(18,2,10,9) 66.0646 -DE/DX = 0.0 ! ! D16 D(18,2,10,11) -113.2784 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 57.7404 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) -57.1993 -DE/DX = 0.0 ! ! D19 D(8,2,18,17) 179.8341 -DE/DX = 0.0 ! ! D20 D(8,2,18,19) 64.8944 -DE/DX = 0.0 ! ! D21 D(10,2,18,17) -58.5069 -DE/DX = 0.0 ! ! D22 D(10,2,18,19) -173.4466 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.134 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.2195 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -52.3437 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 129.3028 -DE/DX = 0.0 ! ! D27 D(17,3,4,1) 62.7702 -DE/DX = 0.0 ! ! D28 D(17,3,4,6) -115.5833 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 54.2977 -DE/DX = 0.0 ! ! D30 D(4,3,9,12) -125.2489 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -175.9061 -DE/DX = 0.0 ! ! D32 D(7,3,9,12) 4.5473 -DE/DX = 0.0 ! ! D33 D(17,3,9,10) -62.6634 -DE/DX = 0.0 ! ! D34 D(17,3,9,12) 117.79 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) -53.0039 -DE/DX = 0.0 ! ! D36 D(7,3,17,18) -175.688 -DE/DX = 0.0 ! ! D37 D(9,3,17,18) 63.5443 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -6.2668 -DE/DX = 0.0 ! ! D39 D(3,9,10,11) 173.0578 -DE/DX = 0.0 ! ! D40 D(12,9,10,2) 173.2621 -DE/DX = 0.0 ! ! D41 D(12,9,10,11) -7.4133 -DE/DX = 0.0 ! ! D42 D(3,9,12,15) 179.4222 -DE/DX = 0.0 ! ! D43 D(3,9,12,16) -0.6229 -DE/DX = 0.0 ! ! D44 D(10,9,12,15) -0.0602 -DE/DX = 0.0 ! ! D45 D(10,9,12,16) 179.8947 -DE/DX = 0.0 ! ! D46 D(2,10,11,13) 179.3453 -DE/DX = 0.0 ! ! D47 D(2,10,11,14) -1.0887 -DE/DX = 0.0 ! ! D48 D(9,10,11,13) 0.0845 -DE/DX = 0.0 ! ! D49 D(9,10,11,14) 179.6504 -DE/DX = 0.0 ! ! D50 D(3,17,18,2) -3.9029 -DE/DX = 0.0 ! ! D51 D(3,17,18,19) 106.9831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186107 -0.945793 0.013810 2 6 0 1.648933 -1.165796 -0.194992 3 6 0 0.830428 1.337164 -0.397306 4 6 0 -0.241799 0.323306 -0.087639 5 1 0 -0.446863 -1.806513 0.195928 6 1 0 -1.265770 0.653359 0.005836 7 1 0 0.470136 2.378651 -0.512507 8 1 0 1.949810 -2.224750 -0.103381 9 6 0 1.963057 1.166764 0.617087 10 6 0 2.467674 -0.229660 0.655792 11 6 0 3.535158 -0.637072 1.347890 12 6 0 2.409212 2.175235 1.365809 13 1 0 4.138975 0.022902 1.954418 14 1 0 3.882443 -1.659322 1.366804 15 1 0 3.201970 2.074202 2.094571 16 1 0 2.015543 3.180684 1.306516 17 8 0 1.401679 1.037913 -1.692354 18 16 0 1.969003 -0.542297 -1.940121 19 8 0 1.087509 -1.296156 -2.820656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493942 0.000000 3 C 2.407501 2.641154 0.000000 4 C 1.343133 2.409112 1.507804 0.000000 5 H 1.083816 2.226140 3.444722 2.158377 0.000000 6 H 2.159929 3.441679 2.241463 1.079902 2.599560 7 H 3.377811 3.748798 1.108051 2.216260 4.342622 8 H 2.181768 1.104672 3.745215 3.360950 2.451234 9 C 2.825666 2.489775 1.529993 2.463625 3.850385 10 C 2.475992 1.506825 2.498905 2.863512 3.345515 11 C 3.618179 2.493567 3.776093 4.153128 4.307099 12 C 4.063362 3.765185 2.510677 3.545421 5.037867 13 H 4.508824 3.497610 4.266659 4.842667 5.241084 14 H 4.000327 2.769718 4.626641 4.801623 4.487260 15 H 4.748196 4.260471 3.518080 4.437029 5.654978 16 H 4.695288 4.613114 2.775981 3.899214 5.671771 17 O 2.885082 2.675735 1.446730 2.405575 3.882457 18 S 2.675701 1.880604 2.684959 3.011412 3.463720 19 O 2.994909 2.688179 3.587909 3.443704 3.422652 6 7 8 9 10 6 H 0.000000 7 H 2.501736 0.000000 8 H 4.316872 4.852640 0.000000 9 C 3.326039 2.230127 3.467219 0.000000 10 C 3.891113 3.486885 2.196568 1.485306 0.000000 11 C 5.149293 4.685085 2.672121 2.501879 1.335854 12 C 4.203704 2.707299 4.661484 1.332912 2.508199 13 H 5.779768 5.009556 3.752188 2.798481 2.131540 14 H 5.805585 5.610782 2.493235 3.497553 2.133317 15 H 5.132476 3.788465 4.987973 2.131035 2.813726 16 H 4.341216 2.518012 5.586666 2.129306 3.501186 17 O 3.185437 2.014296 3.670184 2.380181 2.873478 18 S 3.959810 3.580031 2.490909 3.075749 2.661800 19 O 4.162641 4.383253 2.998239 4.318638 3.889468 11 12 13 14 15 11 C 0.000000 12 C 3.029381 0.000000 13 H 1.080758 2.823310 0.000000 14 H 1.079796 4.107826 1.800271 0.000000 15 H 2.831882 1.081558 2.259525 3.864180 0.000000 16 H 4.109283 1.081397 3.860095 5.187929 1.803592 17 O 4.074357 3.414818 4.671400 4.773647 4.319229 18 S 3.643190 4.302085 4.493958 3.980545 4.964374 19 O 4.878745 5.596780 5.818307 5.047610 6.323742 16 17 18 19 16 H 0.000000 17 O 3.736511 0.000000 18 S 4.939980 1.697147 0.000000 19 O 6.159293 2.611445 1.456255 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541008 0.128751 1.716366 2 6 0 -0.334883 -0.959321 0.713633 3 6 0 0.402451 1.457247 -0.055933 4 6 0 -0.170456 1.362316 1.335554 5 1 0 -1.002566 -0.120762 2.664714 6 1 0 -0.275517 2.262314 1.923053 7 1 0 0.677341 2.480638 -0.379789 8 1 0 -0.656815 -1.952910 1.073413 9 6 0 1.526714 0.427705 -0.186144 10 6 0 1.070265 -0.940164 0.169836 11 6 0 1.797773 -2.050730 0.021908 12 6 0 2.759651 0.760718 -0.567749 13 1 0 2.802655 -2.055735 -0.375866 14 1 0 1.448638 -3.036080 0.292369 15 1 0 3.570481 0.050593 -0.657432 16 1 0 3.052562 1.770491 -0.820695 17 8 0 -0.612365 1.067828 -1.010673 18 16 0 -1.369270 -0.431273 -0.765515 19 8 0 -2.734073 -0.269992 -0.283872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651065 0.9801010 0.8637979 ********************************************************************** 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 -- -1.17485 -1.11398 -1.04098 -1.01044 -0.99288 Alpha occ. eigenvalues -- -0.90436 -0.86732 -0.80175 -0.78432 -0.71287 Alpha occ. eigenvalues -- -0.64620 -0.64048 -0.61299 -0.60073 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52524 -0.50994 -0.48439 Alpha occ. eigenvalues -- -0.47773 -0.47414 -0.45598 -0.43657 -0.41084 Alpha occ. eigenvalues -- -0.40024 -0.38630 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03075 0.04618 Alpha virt. eigenvalues -- 0.05558 0.11176 0.11454 0.12667 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14637 0.18445 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21589 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22681 0.23120 0.26577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269254 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845589 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830685 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818466 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047381 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909696 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384524 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320837 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834866 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838184 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840583 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841003 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572778 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812492 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659608 Mulliken charges: 1 1 C -0.062040 2 C -0.422910 3 C 0.161592 4 C -0.269254 5 H 0.154411 6 H 0.169315 7 H 0.149306 8 H 0.181534 9 C -0.047381 10 C 0.090304 11 C -0.384524 12 C -0.320837 13 H 0.165134 14 H 0.161816 15 H 0.159417 16 H 0.158997 17 O -0.572778 18 S 1.187508 19 O -0.659608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092371 2 C -0.241376 3 C 0.310897 4 C -0.099939 9 C -0.047381 10 C 0.090304 11 C -0.057575 12 C -0.002423 17 O -0.572778 18 S 1.187508 19 O -0.659608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6562 Y= -1.1152 Z= 0.5426 Tot= 3.8608 N-N= 3.512239905870D+02 E-N=-6.304180459314D+02 KE=-3.450274437675D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|MN915|15-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.1861066127,-0.945792679,0.0138101453|C,1.6489334 918,-1.1657963833,-0.1949919295|C,0.8304277802,1.3371643,-0.3973059941 |C,-0.241798938,0.3233062438,-0.0876389147|H,-0.446863298,-1.806513135 3,0.1959282782|H,-1.2657696668,0.6533585699,0.0058357981|H,0.470136113 6,2.3786513072,-0.5125071526|H,1.9498096541,-2.2247495466,-0.103380737 2|C,1.9630570938,1.166763517,0.6170865927|C,2.4676736488,-0.2296596952 ,0.6557923876|C,3.535157653,-0.6370722997,1.3478896638|C,2.4092121671, 2.1752349783,1.3658092631|H,4.1389752115,0.0229015458,1.9544178469|H,3 .8824426106,-1.6593218267,1.3668037436|H,3.2019703674,2.0742015461,2.0 945711597|H,2.015542897,3.1806838803,1.3065157699|O,1.4016787155,1.037 9127249,-1.6923535019|S,1.9690033727,-0.5422973144,-1.9401205374|O,1.0 875088829,-1.2961557531,-2.8206562313||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.0340879|RMSD=7.956e-009|RMSF=3.385e-005|Dipole=0.6148495,0.2 460832,1.3669937|PG=C01 [X(C8H8O2S1)]||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 11 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:05:26 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1861066127,-0.945792679,0.0138101453 C,0,1.6489334918,-1.1657963833,-0.1949919295 C,0,0.8304277802,1.3371643,-0.3973059941 C,0,-0.241798938,0.3233062438,-0.0876389147 H,0,-0.446863298,-1.8065131353,0.1959282782 H,0,-1.2657696668,0.6533585699,0.0058357981 H,0,0.4701361136,2.3786513072,-0.5125071526 H,0,1.9498096541,-2.2247495466,-0.1033807372 C,0,1.9630570938,1.166763517,0.6170865927 C,0,2.4676736488,-0.2296596952,0.6557923876 C,0,3.535157653,-0.6370722997,1.3478896638 C,0,2.4092121671,2.1752349783,1.3658092631 H,0,4.1389752115,0.0229015458,1.9544178469 H,0,3.8824426106,-1.6593218267,1.3668037436 H,0,3.2019703674,2.0742015461,2.0945711597 H,0,2.015542897,3.1806838803,1.3065157699 O,0,1.4016787155,1.0379127249,-1.6923535019 S,0,1.9690033727,-0.5422973144,-1.9401205374 O,0,1.0875088829,-1.2961557531,-2.8206562313 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.5068 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.8806 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1081 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.53 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.4467 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4853 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3329 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6971 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1385 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5803 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2407 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.3454 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 111.2005 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 104.331 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 113.6242 calculate D2E/DX2 analytically ! ! A8 A(8,2,18) 110.3908 calculate D2E/DX2 analytically ! ! A9 A(10,2,18) 103.032 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.9698 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.3835 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 108.9988 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 114.4767 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 103.2821 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 106.1497 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1065 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.756 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1144 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 111.931 calculate D2E/DX2 analytically ! ! A20 A(3,9,12) 122.4082 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 125.6591 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 112.6298 calculate D2E/DX2 analytically ! ! A23 A(2,10,11) 122.4964 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 124.8702 calculate D2E/DX2 analytically ! ! A25 A(10,11,13) 123.4339 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 123.6978 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 112.8671 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 123.5839 calculate D2E/DX2 analytically ! ! A29 A(9,12,16) 123.4223 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 112.9938 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 117.0824 calculate D2E/DX2 analytically ! ! A32 A(2,18,17) 96.6804 calculate D2E/DX2 analytically ! ! A33 A(2,18,19) 106.6454 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.5879 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -179.8786 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 50.6594 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) -59.75 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -2.0695 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -131.5315 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) 118.059 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0785 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 178.1489 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -177.7228 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.5046 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -45.1763 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,11) 135.4808 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) -174.4907 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,11) 6.1663 calculate D2E/DX2 analytically ! ! D15 D(18,2,10,9) 66.0646 calculate D2E/DX2 analytically ! ! D16 D(18,2,10,11) -113.2784 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 57.7404 calculate D2E/DX2 analytically ! ! D18 D(1,2,18,19) -57.1993 calculate D2E/DX2 analytically ! ! D19 D(8,2,18,17) 179.8341 calculate D2E/DX2 analytically ! ! D20 D(8,2,18,19) 64.8944 calculate D2E/DX2 analytically ! ! D21 D(10,2,18,17) -58.5069 calculate D2E/DX2 analytically ! ! D22 D(10,2,18,19) -173.4466 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 178.134 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -0.2195 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -52.3437 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 129.3028 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,1) 62.7702 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,6) -115.5833 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) 54.2977 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,12) -125.2489 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,10) -175.9061 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,12) 4.5473 calculate D2E/DX2 analytically ! ! D33 D(17,3,9,10) -62.6634 calculate D2E/DX2 analytically ! ! D34 D(17,3,9,12) 117.79 calculate D2E/DX2 analytically ! ! D35 D(4,3,17,18) -53.0039 calculate D2E/DX2 analytically ! ! D36 D(7,3,17,18) -175.688 calculate D2E/DX2 analytically ! ! D37 D(9,3,17,18) 63.5443 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,2) -6.2668 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,11) 173.0578 calculate D2E/DX2 analytically ! ! D40 D(12,9,10,2) 173.2621 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,11) -7.4133 calculate D2E/DX2 analytically ! ! D42 D(3,9,12,15) 179.4222 calculate D2E/DX2 analytically ! ! D43 D(3,9,12,16) -0.6229 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,15) -0.0602 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,16) 179.8947 calculate D2E/DX2 analytically ! ! D46 D(2,10,11,13) 179.3453 calculate D2E/DX2 analytically ! ! D47 D(2,10,11,14) -1.0887 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,13) 0.0845 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,14) 179.6504 calculate D2E/DX2 analytically ! ! D50 D(3,17,18,2) -3.9029 calculate D2E/DX2 analytically ! ! D51 D(3,17,18,19) 106.9831 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 0.186107 -0.945793 0.013810 2 6 0 1.648933 -1.165796 -0.194992 3 6 0 0.830428 1.337164 -0.397306 4 6 0 -0.241799 0.323306 -0.087639 5 1 0 -0.446863 -1.806513 0.195928 6 1 0 -1.265770 0.653359 0.005836 7 1 0 0.470136 2.378651 -0.512507 8 1 0 1.949810 -2.224750 -0.103381 9 6 0 1.963057 1.166764 0.617087 10 6 0 2.467674 -0.229660 0.655792 11 6 0 3.535158 -0.637072 1.347890 12 6 0 2.409212 2.175235 1.365809 13 1 0 4.138975 0.022902 1.954418 14 1 0 3.882443 -1.659322 1.366804 15 1 0 3.201970 2.074202 2.094571 16 1 0 2.015543 3.180684 1.306516 17 8 0 1.401679 1.037913 -1.692354 18 16 0 1.969003 -0.542297 -1.940121 19 8 0 1.087509 -1.296156 -2.820656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493942 0.000000 3 C 2.407501 2.641154 0.000000 4 C 1.343133 2.409112 1.507804 0.000000 5 H 1.083816 2.226140 3.444722 2.158377 0.000000 6 H 2.159929 3.441679 2.241463 1.079902 2.599560 7 H 3.377811 3.748798 1.108051 2.216260 4.342622 8 H 2.181768 1.104672 3.745215 3.360950 2.451234 9 C 2.825666 2.489775 1.529993 2.463625 3.850385 10 C 2.475992 1.506825 2.498905 2.863512 3.345515 11 C 3.618179 2.493567 3.776093 4.153128 4.307099 12 C 4.063362 3.765185 2.510677 3.545421 5.037867 13 H 4.508824 3.497610 4.266659 4.842667 5.241084 14 H 4.000327 2.769718 4.626641 4.801623 4.487260 15 H 4.748196 4.260471 3.518080 4.437029 5.654978 16 H 4.695288 4.613114 2.775981 3.899214 5.671771 17 O 2.885082 2.675735 1.446730 2.405575 3.882457 18 S 2.675701 1.880604 2.684959 3.011412 3.463720 19 O 2.994909 2.688179 3.587909 3.443704 3.422652 6 7 8 9 10 6 H 0.000000 7 H 2.501736 0.000000 8 H 4.316872 4.852640 0.000000 9 C 3.326039 2.230127 3.467219 0.000000 10 C 3.891113 3.486885 2.196568 1.485306 0.000000 11 C 5.149293 4.685085 2.672121 2.501879 1.335854 12 C 4.203704 2.707299 4.661484 1.332912 2.508199 13 H 5.779768 5.009556 3.752188 2.798481 2.131540 14 H 5.805585 5.610782 2.493235 3.497553 2.133317 15 H 5.132476 3.788465 4.987973 2.131035 2.813726 16 H 4.341216 2.518012 5.586666 2.129306 3.501186 17 O 3.185437 2.014296 3.670184 2.380181 2.873478 18 S 3.959810 3.580031 2.490909 3.075749 2.661800 19 O 4.162641 4.383253 2.998239 4.318638 3.889468 11 12 13 14 15 11 C 0.000000 12 C 3.029381 0.000000 13 H 1.080758 2.823310 0.000000 14 H 1.079796 4.107826 1.800271 0.000000 15 H 2.831882 1.081558 2.259525 3.864180 0.000000 16 H 4.109283 1.081397 3.860095 5.187929 1.803592 17 O 4.074357 3.414818 4.671400 4.773647 4.319229 18 S 3.643190 4.302085 4.493958 3.980545 4.964374 19 O 4.878745 5.596780 5.818307 5.047610 6.323742 16 17 18 19 16 H 0.000000 17 O 3.736511 0.000000 18 S 4.939980 1.697147 0.000000 19 O 6.159293 2.611445 1.456255 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541008 0.128751 1.716366 2 6 0 -0.334883 -0.959321 0.713633 3 6 0 0.402451 1.457247 -0.055933 4 6 0 -0.170456 1.362316 1.335554 5 1 0 -1.002566 -0.120762 2.664714 6 1 0 -0.275517 2.262314 1.923053 7 1 0 0.677341 2.480638 -0.379789 8 1 0 -0.656815 -1.952910 1.073413 9 6 0 1.526714 0.427705 -0.186144 10 6 0 1.070265 -0.940164 0.169836 11 6 0 1.797773 -2.050730 0.021908 12 6 0 2.759651 0.760718 -0.567749 13 1 0 2.802655 -2.055735 -0.375866 14 1 0 1.448638 -3.036080 0.292369 15 1 0 3.570481 0.050593 -0.657432 16 1 0 3.052562 1.770491 -0.820695 17 8 0 -0.612365 1.067828 -1.010673 18 16 0 -1.369270 -0.431273 -0.765515 19 8 0 -2.734073 -0.269992 -0.283872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651065 0.9801010 0.8637979 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2239905870 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879365296E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.29 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 -- -1.17485 -1.11398 -1.04098 -1.01044 -0.99288 Alpha occ. eigenvalues -- -0.90436 -0.86732 -0.80175 -0.78432 -0.71287 Alpha occ. eigenvalues -- -0.64620 -0.64048 -0.61299 -0.60073 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52524 -0.50994 -0.48439 Alpha occ. eigenvalues -- -0.47773 -0.47414 -0.45598 -0.43657 -0.41084 Alpha occ. eigenvalues -- -0.40024 -0.38630 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03075 0.04618 Alpha virt. eigenvalues -- 0.05558 0.11176 0.11454 0.12667 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14637 0.18445 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21589 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22681 0.23120 0.26577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269254 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845589 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830685 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818466 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047381 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909696 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384524 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320837 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834866 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838184 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840583 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841003 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572778 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812492 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659608 Mulliken charges: 1 1 C -0.062040 2 C -0.422910 3 C 0.161592 4 C -0.269254 5 H 0.154411 6 H 0.169315 7 H 0.149306 8 H 0.181534 9 C -0.047381 10 C 0.090304 11 C -0.384524 12 C -0.320837 13 H 0.165134 14 H 0.161816 15 H 0.159417 16 H 0.158997 17 O -0.572778 18 S 1.187508 19 O -0.659608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092371 2 C -0.241376 3 C 0.310897 4 C -0.099939 9 C -0.047381 10 C 0.090304 11 C -0.057575 12 C -0.002423 17 O -0.572778 18 S 1.187508 19 O -0.659608 APT charges: 1 1 C 0.005137 2 C -0.587432 3 C 0.368063 4 C -0.387646 5 H 0.172486 6 H 0.204256 7 H 0.105460 8 H 0.174070 9 C -0.057740 10 C 0.227659 11 C -0.514729 12 C -0.411269 13 H 0.186298 14 H 0.210546 15 H 0.174700 16 H 0.206556 17 O -0.777604 18 S 1.476304 19 O -0.775101 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177623 2 C -0.413362 3 C 0.473522 4 C -0.183390 9 C -0.057740 10 C 0.227659 11 C -0.117885 12 C -0.030013 17 O -0.777604 18 S 1.476304 19 O -0.775101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6562 Y= -1.1152 Z= 0.5426 Tot= 3.8608 N-N= 3.512239905870D+02 E-N=-6.304180458775D+02 KE=-3.450274437819D+01 Exact polarizability: 118.139 7.082 107.592 -5.893 -8.036 57.153 Approx polarizability: 88.059 8.822 85.165 -7.800 -8.363 44.197 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 --- -2.4303 -0.1620 -0.0840 0.1485 1.4003 3.0430 Low frequencies --- 61.6111 114.7191 173.0931 Diagonal vibrational polarizability: 21.0949219 26.0440367 22.2835293 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 -- 61.6111 114.7191 173.0931 Red. masses -- 3.9443 6.6746 5.4298 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3072 3.4175 5.5161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.02 -0.03 -0.16 -0.10 0.13 0.01 -0.06 2 6 -0.02 -0.02 -0.03 0.02 -0.11 -0.15 -0.02 0.03 -0.12 3 6 0.01 0.01 0.09 -0.03 -0.06 -0.05 0.03 0.01 -0.10 4 6 0.02 -0.06 0.09 -0.09 -0.13 -0.07 0.20 0.00 -0.03 5 1 -0.04 -0.11 0.00 -0.03 -0.21 -0.12 0.20 -0.01 -0.03 6 1 0.04 -0.09 0.14 -0.15 -0.15 -0.05 0.35 -0.03 0.03 7 1 0.03 0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 -0.12 8 1 -0.06 -0.03 -0.10 0.04 -0.14 -0.22 -0.06 0.03 -0.14 9 6 -0.03 -0.02 -0.04 0.02 0.00 -0.01 0.01 -0.03 -0.10 10 6 0.01 -0.01 0.05 0.07 -0.02 -0.03 -0.01 -0.02 -0.09 11 6 0.09 0.01 0.26 0.22 0.05 0.19 0.06 -0.01 0.18 12 6 -0.10 -0.06 -0.30 0.02 0.08 0.06 0.10 -0.02 0.21 13 1 0.13 0.02 0.36 0.28 0.13 0.36 0.11 -0.03 0.30 14 1 0.11 0.03 0.34 0.28 0.03 0.22 0.06 0.02 0.28 15 1 -0.13 -0.08 -0.45 0.06 0.12 0.08 0.12 -0.03 0.37 16 1 -0.13 -0.07 -0.38 -0.03 0.10 0.09 0.17 -0.02 0.30 17 8 -0.02 0.10 0.09 0.06 -0.10 -0.13 -0.15 0.12 0.05 18 16 0.03 0.05 -0.04 -0.11 0.03 -0.02 -0.10 0.08 -0.04 19 8 0.00 -0.02 -0.10 0.01 0.31 0.26 -0.10 -0.25 0.05 4 5 6 A A A Frequencies -- 217.0879 288.5253 300.3377 Red. masses -- 6.8159 8.0181 3.0563 Frc consts -- 0.1893 0.3933 0.1624 IR Inten -- 19.7578 10.6782 2.0286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 -0.11 -0.08 0.02 -0.02 -0.06 0.02 -0.03 2 6 0.00 0.02 -0.06 -0.03 0.04 -0.03 0.03 -0.03 0.04 3 6 0.07 0.04 0.06 0.14 -0.01 0.09 -0.01 0.01 -0.03 4 6 -0.18 0.04 -0.05 0.07 0.00 0.06 -0.08 0.02 -0.05 5 1 -0.47 0.04 -0.23 -0.22 0.03 -0.08 -0.15 0.06 -0.07 6 1 -0.36 0.05 -0.10 0.13 -0.01 0.10 -0.20 0.04 -0.10 7 1 0.13 0.03 0.10 0.01 0.00 0.02 0.04 0.00 -0.03 8 1 -0.05 0.02 -0.10 0.08 0.00 -0.03 0.05 -0.03 0.06 9 6 0.04 0.00 0.07 0.18 0.08 0.10 -0.04 -0.01 -0.02 10 6 0.01 0.01 0.04 0.02 0.11 0.03 0.00 -0.02 0.01 11 6 -0.06 -0.03 -0.05 0.12 0.19 -0.07 0.19 0.11 -0.08 12 6 0.03 -0.10 -0.08 0.16 -0.06 -0.11 0.04 -0.25 0.04 13 1 -0.06 -0.07 -0.04 0.16 0.35 0.01 0.16 0.34 -0.16 14 1 -0.13 -0.02 -0.12 0.20 0.11 -0.26 0.41 0.03 -0.10 15 1 -0.04 -0.17 -0.15 0.06 -0.16 -0.22 -0.10 -0.42 0.16 16 1 0.09 -0.13 -0.13 0.24 -0.10 -0.16 0.27 -0.33 -0.01 17 8 0.13 0.05 -0.05 0.23 -0.23 0.03 -0.12 0.09 0.07 18 16 0.03 0.13 -0.05 -0.20 0.03 0.06 0.02 -0.01 0.03 19 8 0.11 -0.29 0.34 -0.29 -0.11 -0.15 0.01 0.05 -0.02 7 8 9 A A A Frequencies -- 349.0503 362.3054 394.3363 Red. masses -- 3.9316 4.6302 2.7052 Frc consts -- 0.2822 0.3581 0.2478 IR Inten -- 8.4960 12.1399 5.3236 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 -0.02 2 6 -0.04 0.00 0.05 -0.11 0.04 -0.08 -0.08 -0.01 0.04 3 6 -0.10 0.04 0.00 -0.05 0.07 0.03 0.03 -0.05 -0.02 4 6 -0.06 -0.02 0.02 0.17 -0.02 0.13 0.16 0.03 0.03 5 1 0.63 -0.12 0.34 -0.04 -0.04 -0.01 -0.18 0.16 -0.06 6 1 -0.05 -0.02 0.03 0.51 -0.10 0.30 0.42 0.02 0.08 7 1 -0.09 0.05 0.06 -0.20 0.10 0.01 0.09 -0.08 -0.08 8 1 -0.14 0.01 -0.04 -0.05 0.03 -0.05 -0.18 0.04 0.08 9 6 -0.11 0.02 0.05 -0.02 0.13 -0.01 -0.06 -0.12 0.06 10 6 -0.07 0.00 0.03 -0.11 0.16 -0.03 -0.06 -0.11 0.10 11 6 0.04 0.08 -0.02 -0.11 0.16 0.02 0.12 0.03 -0.07 12 6 -0.09 -0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 0.02 13 1 0.04 0.22 -0.03 -0.08 0.15 0.10 0.11 0.33 -0.13 14 1 0.16 0.03 -0.05 -0.14 0.17 0.01 0.37 -0.09 -0.20 15 1 -0.18 -0.23 0.05 -0.12 -0.32 0.04 0.03 0.26 0.04 16 1 0.03 -0.17 -0.01 0.29 -0.20 -0.01 -0.37 0.13 -0.05 17 8 0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 -0.01 -0.01 18 16 0.01 0.09 -0.03 0.02 -0.14 -0.11 0.00 0.02 -0.05 19 8 0.00 -0.08 0.00 0.12 0.04 0.12 0.03 0.00 0.04 10 11 12 A A A Frequencies -- 445.7250 470.3453 529.8266 Red. masses -- 3.3121 3.8535 3.1568 Frc consts -- 0.3877 0.5023 0.5221 IR Inten -- 15.1486 4.3209 20.8695 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.01 0.12 0.12 -0.05 -0.03 0.01 0.18 2 6 0.04 0.03 -0.06 0.03 0.08 -0.09 0.05 0.09 0.12 3 6 -0.03 -0.02 -0.02 0.02 0.04 0.14 0.00 -0.14 0.04 4 6 -0.02 0.04 -0.02 -0.09 0.22 0.07 -0.05 -0.02 0.05 5 1 0.28 -0.06 0.06 0.21 0.01 -0.03 -0.05 0.03 0.17 6 1 -0.06 0.05 -0.04 -0.32 0.22 0.01 -0.16 0.07 -0.12 7 1 -0.03 -0.04 -0.11 0.05 -0.01 -0.01 -0.05 -0.12 0.04 8 1 -0.02 0.03 -0.09 -0.01 0.14 0.06 0.01 0.08 0.05 9 6 0.08 0.03 0.21 -0.05 -0.04 0.05 0.07 -0.04 -0.13 10 6 0.14 0.01 0.21 -0.01 -0.11 -0.17 0.03 0.02 0.05 11 6 0.00 -0.05 -0.04 0.08 -0.08 0.01 0.01 0.02 -0.01 12 6 0.02 -0.03 -0.04 -0.07 -0.02 0.02 0.10 0.02 -0.01 13 1 0.08 -0.09 0.19 0.13 -0.04 0.13 -0.21 -0.04 -0.58 14 1 -0.24 -0.09 -0.48 0.13 -0.08 0.06 0.23 0.08 0.51 15 1 0.06 -0.01 0.22 -0.18 -0.08 -0.47 0.15 0.06 0.02 16 1 -0.08 -0.12 -0.53 0.02 0.06 0.48 0.09 0.04 0.06 17 8 -0.12 0.03 0.04 0.05 -0.08 0.13 -0.06 -0.05 0.03 18 16 -0.06 -0.02 -0.10 -0.04 -0.06 -0.08 -0.05 0.03 -0.14 19 8 -0.02 0.03 0.02 0.01 0.02 0.03 0.01 0.02 0.03 13 14 15 A A A Frequencies -- 559.9906 609.5556 615.3149 Red. masses -- 2.6958 2.2169 1.6030 Frc consts -- 0.4981 0.4853 0.3576 IR Inten -- 8.0575 10.6962 7.2881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.07 -0.09 0.03 0.12 -0.02 0.02 0.05 2 6 0.15 0.02 -0.01 0.03 0.12 0.01 0.01 0.06 -0.01 3 6 -0.11 0.07 0.03 -0.07 -0.09 0.00 -0.03 -0.04 0.03 4 6 0.07 0.03 0.10 0.00 -0.02 0.07 -0.03 0.03 0.06 5 1 -0.26 -0.02 -0.17 -0.12 -0.02 0.08 -0.09 -0.02 0.00 6 1 0.32 -0.04 0.26 0.22 0.02 0.06 -0.06 0.05 0.01 7 1 -0.19 0.08 0.00 0.00 -0.06 0.11 -0.07 -0.03 0.02 8 1 0.17 0.01 -0.02 0.05 0.10 0.01 0.02 0.06 0.00 9 6 -0.10 0.06 0.01 0.04 -0.02 -0.01 -0.03 -0.02 -0.10 10 6 0.16 -0.02 0.03 0.05 -0.02 -0.03 -0.01 -0.02 -0.10 11 6 0.05 -0.11 -0.01 0.05 -0.04 -0.01 0.02 -0.01 0.00 12 6 -0.08 -0.05 0.03 0.04 -0.01 -0.01 0.00 -0.01 0.01 13 1 -0.10 -0.37 -0.36 0.22 0.00 0.43 0.17 0.03 0.39 14 1 0.00 -0.01 0.34 -0.13 -0.09 -0.44 -0.11 -0.05 -0.29 15 1 -0.18 -0.19 0.17 -0.05 -0.07 -0.40 0.15 0.08 0.60 16 1 0.08 -0.13 -0.07 0.15 0.06 0.38 -0.11 -0.10 -0.48 17 8 0.00 -0.06 -0.08 -0.03 0.10 -0.14 0.00 -0.09 0.03 18 16 -0.01 0.04 0.01 -0.01 -0.03 0.01 0.02 0.04 0.00 19 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 16 17 18 A A A Frequencies -- 629.3822 699.6763 752.8295 Red. masses -- 2.6811 3.4259 4.6419 Frc consts -- 0.6257 0.9881 1.5500 IR Inten -- 58.3485 41.8775 4.2773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.04 -0.02 0.01 0.00 0.00 0.05 2 6 -0.04 0.06 -0.08 0.13 -0.15 0.23 0.06 -0.07 0.15 3 6 0.03 0.02 0.04 0.08 0.11 0.03 -0.02 -0.03 -0.02 4 6 -0.04 0.03 0.06 0.06 -0.02 -0.02 0.05 -0.03 -0.02 5 1 0.11 -0.09 0.04 -0.30 0.21 -0.08 -0.31 0.19 -0.05 6 1 -0.02 0.02 0.07 -0.27 -0.01 -0.08 0.09 0.00 -0.06 7 1 0.20 0.04 0.24 0.09 0.14 0.12 -0.05 -0.05 -0.11 8 1 -0.02 0.06 -0.02 0.25 -0.12 0.34 0.19 -0.05 0.26 9 6 0.01 -0.03 -0.01 -0.09 0.03 -0.12 0.11 0.07 0.35 10 6 0.00 -0.02 -0.04 0.01 0.02 0.02 -0.12 -0.04 -0.34 11 6 0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 6 0.01 0.00 0.00 -0.05 0.01 0.02 0.02 0.00 -0.03 13 1 -0.10 -0.02 -0.31 0.12 -0.04 0.37 0.03 -0.07 0.06 14 1 0.19 0.02 0.32 -0.24 -0.02 -0.33 0.10 0.07 0.40 15 1 0.17 0.13 0.46 -0.08 -0.04 0.14 0.02 0.00 -0.01 16 1 -0.17 -0.06 -0.47 0.03 -0.01 0.06 -0.09 -0.07 -0.45 17 8 0.12 0.19 -0.08 0.09 0.09 0.00 -0.08 0.03 -0.07 18 16 -0.04 -0.12 0.02 -0.08 -0.04 -0.10 -0.01 0.02 -0.03 19 8 -0.05 -0.01 0.02 -0.04 0.01 0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6995 841.0693 860.3542 Red. masses -- 2.2638 3.9858 1.9131 Frc consts -- 0.8962 1.6612 0.8343 IR Inten -- 11.3753 4.9088 7.3095 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.07 0.15 0.00 -0.19 -0.04 0.02 -0.06 2 6 0.06 0.13 -0.10 0.04 -0.13 0.01 0.09 -0.03 0.02 3 6 0.07 -0.08 -0.02 -0.08 -0.13 0.11 0.01 -0.13 0.01 4 6 0.11 -0.07 -0.01 0.03 0.16 0.21 -0.08 0.03 -0.03 5 1 -0.48 -0.01 -0.20 -0.31 -0.09 -0.41 0.39 -0.10 0.11 6 1 -0.51 0.09 -0.37 -0.43 0.12 0.16 0.51 -0.01 0.13 7 1 0.14 -0.10 -0.04 -0.03 -0.15 0.08 0.22 -0.17 0.02 8 1 0.07 0.07 -0.23 0.04 -0.11 0.09 0.34 -0.06 0.12 9 6 -0.07 -0.04 0.06 0.06 -0.07 -0.04 -0.03 -0.08 0.01 10 6 0.02 0.08 0.00 -0.07 0.04 0.06 0.02 0.10 -0.03 11 6 -0.02 0.08 0.00 -0.09 0.08 0.03 -0.01 0.11 -0.01 12 6 -0.12 -0.04 0.04 0.09 -0.03 -0.02 -0.06 -0.06 0.03 13 1 -0.04 -0.05 -0.02 -0.10 0.27 -0.03 -0.01 -0.15 0.05 14 1 -0.16 0.15 0.08 0.03 0.03 -0.04 -0.30 0.22 0.07 15 1 -0.13 -0.03 -0.01 0.24 0.17 -0.07 0.05 0.08 -0.02 16 1 -0.21 -0.01 0.07 -0.11 0.06 0.05 -0.27 0.02 0.07 17 8 0.00 0.00 0.00 -0.08 0.01 -0.15 0.03 0.02 0.03 18 16 0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.0577 947.7436 965.3490 Red. masses -- 1.7864 1.5815 1.5880 Frc consts -- 0.9104 0.8370 0.8719 IR Inten -- 7.6374 4.3965 1.9477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.04 -0.02 -0.01 -0.14 0.01 -0.06 2 6 0.07 0.07 0.00 0.11 0.06 -0.02 0.06 0.03 0.01 3 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 0.02 0.01 4 6 -0.04 -0.03 -0.02 -0.05 -0.01 -0.04 0.12 -0.03 0.05 5 1 -0.16 -0.06 -0.06 -0.14 -0.09 -0.12 0.64 -0.18 0.26 6 1 0.10 -0.16 0.21 0.30 -0.04 0.06 -0.49 0.03 -0.16 7 1 -0.13 0.16 -0.07 0.08 -0.06 0.02 -0.02 0.02 -0.01 8 1 0.13 0.03 -0.03 0.25 0.02 0.04 0.26 0.00 0.12 9 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 10 6 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.04 -0.01 0.02 -0.12 -0.05 0.05 -0.04 -0.03 0.02 12 6 0.04 -0.13 0.01 -0.03 0.06 0.00 -0.01 -0.01 0.01 13 1 -0.03 0.20 0.00 -0.10 0.57 -0.03 -0.03 0.22 -0.01 14 1 0.13 -0.07 -0.05 0.42 -0.24 -0.13 0.17 -0.10 -0.06 15 1 0.42 0.40 -0.17 -0.20 -0.18 0.08 0.00 0.01 -0.01 16 1 -0.54 0.12 0.12 0.24 -0.06 -0.06 -0.04 0.00 -0.01 17 8 -0.02 -0.02 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.03 18 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.0038 1030.3264 1041.7430 Red. masses -- 3.5266 1.3594 1.3569 Frc consts -- 2.1916 0.8503 0.8676 IR Inten -- 105.5342 34.7423 108.5966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.29 0.11 0.15 -0.01 0.00 0.00 -0.02 -0.01 0.01 4 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 5 1 0.09 -0.07 0.03 -0.02 0.00 -0.01 -0.01 0.04 -0.01 6 1 0.13 -0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 -0.04 7 1 0.52 -0.07 -0.03 -0.02 0.00 0.00 -0.05 0.03 0.11 8 1 -0.17 0.07 -0.10 0.06 0.02 0.10 0.03 0.02 0.08 9 6 -0.01 -0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 10 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.05 0.00 0.00 -0.01 11 6 0.03 0.03 0.01 0.06 0.02 0.15 0.02 0.00 0.05 12 6 -0.03 0.07 0.02 -0.01 -0.01 -0.05 0.04 0.02 0.15 13 1 -0.01 -0.10 -0.05 -0.24 -0.09 -0.61 -0.07 -0.03 -0.19 14 1 -0.14 0.06 -0.06 -0.24 -0.08 -0.60 -0.07 -0.03 -0.20 15 1 -0.20 -0.16 0.04 0.06 0.04 0.20 -0.15 -0.10 -0.63 16 1 0.19 -0.06 -0.15 0.05 0.04 0.20 -0.19 -0.10 -0.62 17 8 -0.18 -0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 18 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4876 1076.8326 1086.3235 Red. masses -- 1.7453 4.2359 1.6119 Frc consts -- 1.1761 2.8940 1.1208 IR Inten -- 36.1909 180.1877 54.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 0.04 0.02 0.02 -0.03 -0.02 2 6 -0.03 0.08 0.00 0.06 -0.07 0.02 -0.06 0.05 -0.02 3 6 -0.03 -0.05 0.14 0.00 -0.04 0.06 -0.01 0.01 -0.07 4 6 0.03 -0.07 -0.13 0.01 0.03 -0.03 -0.02 -0.03 0.03 5 1 0.05 0.33 0.00 0.09 0.20 0.11 -0.07 -0.27 -0.12 6 1 0.03 -0.11 -0.05 0.17 0.18 -0.22 -0.14 -0.15 0.19 7 1 -0.24 0.19 0.70 -0.15 0.01 0.05 0.00 -0.06 -0.26 8 1 -0.04 0.21 0.37 -0.23 -0.21 -0.65 0.27 0.21 0.75 9 6 0.00 0.02 0.01 -0.02 0.03 0.00 0.01 -0.03 0.00 10 6 0.01 0.00 0.01 0.03 0.03 -0.04 -0.01 -0.02 0.03 11 6 0.00 0.00 -0.02 -0.04 -0.01 0.04 0.02 0.01 -0.02 12 6 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.02 0.00 13 1 0.03 -0.01 0.05 -0.05 0.19 -0.05 0.03 -0.10 0.04 14 1 0.02 0.01 0.06 0.10 -0.08 -0.10 -0.05 0.05 0.08 15 1 0.07 0.05 0.10 0.06 0.05 -0.02 -0.05 -0.05 -0.01 16 1 -0.05 0.03 0.10 -0.13 0.02 0.01 0.09 -0.02 -0.02 17 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 18 16 0.01 0.00 0.00 0.17 -0.02 -0.05 0.06 0.01 -0.02 19 8 -0.01 0.00 0.00 -0.34 0.04 0.11 -0.12 0.01 0.04 31 32 33 A A A Frequencies -- 1115.3783 1146.6158 1192.4840 Red. masses -- 1.7660 1.1694 1.2256 Frc consts -- 1.2945 0.9058 1.0268 IR Inten -- 89.1296 2.0109 3.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 -0.12 -0.06 0.02 -0.01 -0.01 -0.01 0.01 3 6 0.07 0.03 0.04 -0.07 -0.01 0.03 -0.08 0.03 -0.05 4 6 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 -0.01 0.01 5 1 -0.11 0.08 0.05 0.01 0.63 0.17 -0.03 -0.12 -0.04 6 1 0.20 0.28 -0.32 -0.25 -0.29 0.39 0.00 0.06 -0.09 7 1 0.08 0.05 0.16 0.25 -0.17 -0.24 0.85 -0.11 0.35 8 1 0.72 -0.24 0.21 0.27 -0.13 -0.13 -0.22 0.10 0.12 9 6 -0.02 0.03 -0.01 0.00 -0.03 0.00 -0.01 0.04 0.01 10 6 0.04 0.02 0.02 0.05 0.03 -0.02 0.04 0.02 -0.02 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 13 1 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 14 1 0.13 -0.07 0.02 0.07 -0.04 -0.02 0.06 -0.04 -0.02 15 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.09 -0.04 16 1 -0.07 0.02 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.01 17 8 -0.05 -0.03 -0.04 0.01 0.00 0.01 -0.01 -0.04 0.01 18 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3051 1230.0795 1262.9139 Red. masses -- 1.9582 2.0927 1.8214 Frc consts -- 1.6567 1.8656 1.7116 IR Inten -- 21.0811 8.1301 42.7083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.04 -0.02 -0.07 2 6 -0.05 -0.02 0.01 0.04 0.03 -0.02 -0.13 0.11 0.16 3 6 0.09 -0.09 0.07 -0.14 0.10 0.21 -0.02 -0.03 0.04 4 6 -0.02 -0.02 0.01 0.04 -0.05 -0.07 0.02 0.01 -0.05 5 1 0.01 0.03 0.01 0.00 -0.05 -0.02 -0.02 -0.53 -0.22 6 1 0.08 0.03 -0.06 0.22 0.27 -0.51 0.00 -0.02 -0.01 7 1 -0.05 -0.22 -0.57 0.19 -0.23 -0.59 0.06 -0.06 -0.02 8 1 -0.41 0.23 0.34 0.01 0.05 0.06 0.41 -0.28 -0.42 9 6 -0.06 0.17 -0.02 0.02 -0.08 -0.02 -0.02 0.06 -0.01 10 6 0.11 0.06 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.00 11 6 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.01 12 6 -0.01 -0.07 0.02 0.03 0.02 -0.01 0.01 -0.02 0.00 13 1 0.00 0.11 -0.01 0.00 0.00 0.00 0.04 -0.29 0.04 14 1 0.20 -0.13 -0.06 -0.12 0.07 0.04 0.22 -0.12 -0.08 15 1 0.10 0.11 -0.04 0.07 0.06 0.00 0.04 0.04 -0.01 16 1 -0.30 0.06 0.05 0.20 -0.05 -0.06 -0.07 0.02 0.01 17 8 0.00 0.03 -0.02 0.01 0.02 -0.01 0.01 0.01 0.01 18 16 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2285 1313.5600 1330.6226 Red. masses -- 2.1604 2.4628 1.2063 Frc consts -- 2.1885 2.5037 1.2584 IR Inten -- 13.9497 7.3339 18.7148 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.11 -0.02 0.09 0.08 0.01 -0.01 -0.02 2 6 0.03 0.10 0.02 0.10 -0.04 -0.09 -0.05 0.02 0.04 3 6 0.05 0.00 -0.08 0.01 -0.08 0.04 0.02 -0.01 -0.01 4 6 -0.07 -0.03 0.16 0.04 0.01 -0.09 -0.01 0.00 0.01 5 1 0.07 0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 -0.02 6 1 0.20 0.29 -0.35 -0.15 -0.26 0.32 0.01 0.02 -0.02 7 1 0.10 0.00 0.00 0.12 -0.11 -0.05 -0.07 0.03 0.03 8 1 0.15 0.00 -0.06 0.12 -0.03 -0.03 0.07 -0.05 -0.06 9 6 -0.03 0.07 0.00 -0.08 0.17 -0.01 -0.03 -0.01 0.01 10 6 -0.10 -0.06 0.04 -0.15 -0.10 0.08 0.06 -0.01 -0.02 11 6 0.02 0.02 -0.01 0.02 0.01 -0.01 0.02 -0.05 0.00 12 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.04 -0.01 0.01 13 1 0.02 -0.29 0.04 0.00 -0.26 0.03 0.01 0.57 -0.08 14 1 0.09 -0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 0.16 15 1 0.16 0.20 -0.09 0.39 0.47 -0.18 0.24 0.33 -0.12 16 1 0.16 -0.05 -0.03 0.35 -0.13 -0.07 0.39 -0.16 -0.08 17 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2047 1734.4369 1790.8554 Red. masses -- 1.4348 8.5843 9.7826 Frc consts -- 1.5411 15.2150 18.4853 IR Inten -- 48.4207 12.5690 9.0505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 0.55 -0.12 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 0.01 0.05 -0.02 -0.02 3 6 0.01 0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 0.21 0.00 0.01 0.00 5 1 -0.01 -0.04 -0.01 0.11 0.02 -0.30 0.00 0.02 0.00 6 1 0.00 0.01 0.00 0.05 -0.22 -0.22 0.00 0.01 0.01 7 1 -0.15 0.06 0.04 0.07 -0.09 -0.19 0.02 -0.03 0.01 8 1 -0.16 0.06 0.07 0.07 -0.08 -0.22 -0.10 0.04 0.05 9 6 -0.01 -0.11 0.02 0.01 -0.01 0.00 0.24 0.00 -0.07 10 6 0.07 0.09 -0.04 0.00 0.02 0.00 -0.36 0.53 0.08 11 6 -0.05 0.04 0.01 0.00 -0.01 0.00 0.28 -0.43 -0.06 12 6 -0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 0.06 13 1 -0.02 -0.37 0.06 0.00 0.01 0.00 0.26 0.01 -0.10 14 1 0.47 -0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 0.08 15 1 0.22 0.33 -0.12 0.00 0.00 0.00 -0.08 0.09 0.01 16 1 0.51 -0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 0.03 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9763 2706.2001 2719.8693 Red. masses -- 9.9180 1.0677 1.0705 Frc consts -- 19.0377 4.6070 4.6660 IR Inten -- 0.7936 56.6430 42.0062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 -0.06 0.02 3 6 -0.04 0.02 0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 -0.03 0.10 6 1 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 7 1 0.09 -0.02 -0.02 0.26 0.91 -0.27 -0.01 -0.05 0.01 8 1 0.03 -0.05 -0.01 0.01 0.04 -0.02 0.28 0.85 -0.30 9 6 0.60 0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 -0.26 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.09 0.16 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 12 6 -0.47 -0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.09 0.00 0.03 -0.01 0.00 0.00 -0.17 0.01 0.07 14 1 0.00 0.10 -0.01 0.00 0.00 0.00 -0.06 -0.20 0.05 15 1 -0.20 0.19 0.03 0.05 -0.03 -0.01 0.03 -0.02 0.00 16 1 -0.09 -0.26 0.07 -0.03 -0.08 0.02 -0.01 -0.02 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.8456 2728.9250 2756.4354 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7834 4.7975 4.8033 IR Inten -- 86.0608 70.2919 107.4606 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 0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 5 1 0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.38 -0.22 0.79 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.04 -0.33 -0.21 7 1 -0.02 -0.09 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 8 1 -0.03 -0.09 0.03 0.08 0.24 -0.09 -0.03 -0.09 0.03 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 -0.01 -0.06 -0.04 0.03 0.00 0.00 0.00 12 6 -0.03 0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 1 -0.13 0.01 0.05 0.64 -0.05 -0.25 -0.02 0.00 0.01 14 1 -0.03 -0.11 0.03 0.17 0.59 -0.14 0.00 0.01 0.00 15 1 0.55 -0.43 -0.07 0.11 -0.09 -0.01 0.00 0.00 0.00 16 1 -0.22 -0.60 0.16 -0.05 -0.13 0.04 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.4317 2781.3344 2789.8065 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8988 4.8102 4.8374 IR Inten -- 153.5019 176.7118 144.9849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.16 -0.09 0.34 -0.01 -0.01 0.02 -0.02 -0.01 0.05 6 1 -0.08 0.76 0.49 -0.01 0.06 0.04 -0.01 0.06 0.04 7 1 0.02 0.05 -0.02 0.01 0.03 -0.01 0.01 0.02 -0.01 8 1 -0.02 -0.06 0.02 0.00 0.01 0.00 -0.01 -0.04 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 0.01 12 6 0.01 0.00 0.00 -0.05 -0.02 0.02 -0.03 -0.01 0.01 13 1 -0.03 0.00 0.01 -0.29 0.00 0.12 0.56 0.00 -0.22 14 1 0.01 0.03 -0.01 0.11 0.32 -0.09 -0.21 -0.58 0.16 15 1 -0.06 0.05 0.01 0.45 -0.39 -0.05 0.25 -0.21 -0.03 16 1 -0.02 -0.07 0.02 0.17 0.59 -0.15 0.09 0.31 -0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.859341841.382892089.30962 X 0.99940 -0.01031 -0.03309 Y 0.01006 0.99992 -0.00785 Z 0.03317 0.00751 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66511 0.98010 0.86380 Zero-point vibrational energy 353085.0 (Joules/Mol) 84.38935 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.64 165.06 249.04 312.34 415.12 (Kelvin) 432.12 502.20 521.28 567.36 641.30 676.72 762.30 805.70 877.01 885.30 905.54 1006.68 1083.15 1179.36 1210.11 1237.86 1338.14 1363.59 1388.92 1477.63 1482.41 1498.83 1538.75 1549.32 1562.98 1604.78 1649.72 1715.72 1724.09 1769.81 1817.05 1886.56 1889.92 1914.47 1942.64 2495.46 2576.64 2596.96 3893.61 3913.28 3919.00 3926.31 3965.89 3990.34 4001.71 4013.90 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.314 Vibration 1 0.597 1.973 4.405 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.434 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138736D-45 -45.857811 -105.591511 Total V=0 0.999863D+16 15.999940 36.841224 Vib (Bot) 0.221702D-59 -59.654231 -137.358943 Vib (Bot) 1 0.335108D+01 0.525185 1.209283 Vib (Bot) 2 0.178351D+01 0.251274 0.578581 Vib (Bot) 3 0.116308D+01 0.065609 0.151071 Vib (Bot) 4 0.912275D+00 -0.039874 -0.091814 Vib (Bot) 5 0.663328D+00 -0.178272 -0.410486 Vib (Bot) 6 0.633089D+00 -0.198535 -0.457144 Vib (Bot) 7 0.528901D+00 -0.276625 -0.636953 Vib (Bot) 8 0.505123D+00 -0.296603 -0.682954 Vib (Bot) 9 0.453857D+00 -0.343081 -0.789974 Vib (Bot) 10 0.386070D+00 -0.413334 -0.951738 Vib (Bot) 11 0.358514D+00 -0.445494 -1.025789 Vib (Bot) 12 0.301900D+00 -0.520136 -1.197658 Vib (Bot) 13 0.277547D+00 -0.556663 -1.281764 Vib (Bot) 14 0.242554D+00 -0.615191 -1.416529 Vib (Bot) 15 0.238842D+00 -0.621889 -1.431952 Vib (V=0) 0.159779D+03 2.203520 5.073792 Vib (V=0) 1 0.388818D+01 0.589746 1.357940 Vib (V=0) 2 0.235227D+01 0.371487 0.855379 Vib (V=0) 3 0.176600D+01 0.246990 0.568716 Vib (V=0) 4 0.154031D+01 0.187608 0.431984 Vib (V=0) 5 0.133066D+01 0.124069 0.285678 Vib (V=0) 6 0.130672D+01 0.116184 0.267523 Vib (V=0) 7 0.122783D+01 0.089138 0.205248 Vib (V=0) 8 0.121074D+01 0.083050 0.191230 Vib (V=0) 9 0.117527D+01 0.070137 0.161496 Vib (V=0) 10 0.113170D+01 0.053733 0.123724 Vib (V=0) 11 0.111525D+01 0.047372 0.109078 Vib (V=0) 12 0.108408D+01 0.035059 0.080727 Vib (V=0) 13 0.107187D+01 0.030141 0.069403 Vib (V=0) 14 0.105573D+01 0.023552 0.054230 Vib (V=0) 15 0.105412D+01 0.022889 0.052703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730981D+06 5.863906 13.502143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051506 -0.000044283 -0.000008655 2 6 -0.000031566 -0.000003857 0.000056247 3 6 0.000020259 0.000037370 -0.000094390 4 6 0.000005684 0.000028049 -0.000015865 5 1 -0.000006326 0.000013205 0.000020823 6 1 -0.000015739 -0.000008344 -0.000002969 7 1 0.000000978 -0.000018284 0.000015805 8 1 0.000017574 0.000016130 0.000002545 9 6 0.000012261 0.000035217 0.000012430 10 6 -0.000083881 -0.000092048 0.000025431 11 6 0.000051472 0.000039073 0.000013074 12 6 0.000017650 -0.000042760 -0.000006743 13 1 -0.000005120 0.000009658 -0.000000953 14 1 -0.000009623 -0.000003577 -0.000002504 15 1 0.000011821 -0.000004414 0.000002683 16 1 -0.000011876 0.000005472 -0.000005009 17 8 -0.000009611 -0.000066869 0.000045984 18 16 0.000000951 0.000092331 -0.000044616 19 8 -0.000016415 0.000007932 -0.000013314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094390 RMS 0.000033852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068782 RMS 0.000018424 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03439 0.03846 0.04408 0.04494 0.04932 Eigenvalues --- 0.05571 0.05671 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10557 Eigenvalues --- 0.10639 0.10684 0.13679 0.14406 0.14869 Eigenvalues --- 0.15878 0.16367 0.19896 0.25074 0.25896 Eigenvalues --- 0.26171 0.26822 0.26903 0.27139 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32654 0.34449 Eigenvalues --- 0.36088 0.43417 0.48661 0.64714 0.77182 Eigenvalues --- 0.78149 Angle between quadratic step and forces= 61.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050603 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82314 -0.00003 0.00000 -0.00016 -0.00016 2.82298 R2 2.53815 0.00003 0.00000 0.00008 0.00008 2.53823 R3 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R4 2.08753 -0.00001 0.00000 -0.00007 -0.00007 2.08746 R5 2.84749 -0.00003 0.00000 -0.00020 -0.00020 2.84728 R6 3.55383 0.00007 0.00000 0.00061 0.00061 3.55444 R7 2.84934 0.00000 0.00000 0.00003 0.00003 2.84936 R8 2.09391 -0.00002 0.00000 -0.00009 -0.00009 2.09383 R9 2.89127 0.00002 0.00000 0.00008 0.00008 2.89135 R10 2.73392 -0.00005 0.00000 -0.00019 -0.00019 2.73373 R11 2.04072 0.00001 0.00000 0.00005 0.00005 2.04077 R12 2.80682 -0.00001 0.00000 0.00010 0.00010 2.80692 R13 2.51884 -0.00003 0.00000 -0.00004 -0.00004 2.51880 R14 2.52440 0.00002 0.00000 0.00005 0.00005 2.52445 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04052 0.00000 0.00000 0.00000 0.00000 2.04051 R17 2.04385 0.00001 0.00000 0.00003 0.00003 2.04388 R18 2.04354 0.00001 0.00000 0.00005 0.00005 2.04359 R19 3.20714 -0.00006 0.00000 -0.00043 -0.00043 3.20672 R20 2.75192 0.00001 0.00000 0.00002 0.00002 2.75194 A1 2.02700 0.00000 0.00000 -0.00001 -0.00001 2.02699 A2 2.06962 0.00001 0.00000 0.00021 0.00021 2.06983 A3 2.18586 -0.00002 0.00000 -0.00018 -0.00018 2.18568 A4 1.97825 0.00001 0.00000 0.00035 0.00035 1.97860 A5 1.94082 0.00000 0.00000 -0.00018 -0.00018 1.94064 A6 1.82092 -0.00001 0.00000 -0.00013 -0.00013 1.82079 A7 1.98312 -0.00001 0.00000 -0.00007 -0.00007 1.98305 A8 1.92668 0.00002 0.00000 -0.00015 -0.00015 1.92654 A9 1.79825 0.00000 0.00000 0.00014 0.00014 1.79838 A10 2.00660 0.00000 0.00000 -0.00006 -0.00006 2.00654 A11 1.89165 -0.00002 0.00000 0.00000 0.00000 1.89165 A12 1.90239 0.00000 0.00000 -0.00004 -0.00004 1.90235 A13 1.99800 0.00001 0.00000 -0.00005 -0.00005 1.99794 A14 1.80261 0.00000 0.00000 0.00026 0.00026 1.80287 A15 1.85266 0.00000 0.00000 -0.00010 -0.00010 1.85256 A16 2.00899 0.00000 0.00000 0.00010 0.00010 2.00909 A17 2.19486 -0.00001 0.00000 -0.00018 -0.00018 2.19467 A18 2.07894 0.00001 0.00000 0.00008 0.00008 2.07902 A19 1.95356 0.00000 0.00000 0.00008 0.00008 1.95365 A20 2.13643 0.00003 0.00000 0.00013 0.00013 2.13655 A21 2.19316 -0.00004 0.00000 -0.00021 -0.00021 2.19296 A22 1.96576 0.00000 0.00000 0.00003 0.00002 1.96579 A23 2.13797 0.00006 0.00000 0.00039 0.00039 2.13835 A24 2.17940 -0.00007 0.00000 -0.00042 -0.00042 2.17898 A25 2.15433 -0.00001 0.00000 -0.00007 -0.00007 2.15426 A26 2.15893 -0.00001 0.00000 -0.00010 -0.00010 2.15884 A27 1.96990 0.00001 0.00000 0.00017 0.00017 1.97007 A28 2.15695 0.00000 0.00000 0.00002 0.00002 2.15696 A29 2.15413 -0.00001 0.00000 -0.00010 -0.00010 2.15403 A30 1.97211 0.00001 0.00000 0.00008 0.00008 1.97219 A31 2.04347 0.00003 0.00000 0.00006 0.00006 2.04353 A32 1.68739 -0.00001 0.00000 0.00010 0.00010 1.68749 A33 1.86131 0.00001 0.00000 0.00000 0.00000 1.86131 A34 1.94758 -0.00001 0.00000 -0.00021 -0.00021 1.94737 D1 -3.13947 0.00000 0.00000 0.00046 0.00046 -3.13901 D2 0.88417 0.00001 0.00000 0.00042 0.00042 0.88459 D3 -1.04283 0.00002 0.00000 0.00040 0.00040 -1.04244 D4 -0.03612 0.00001 0.00000 0.00080 0.00080 -0.03532 D5 -2.29566 0.00001 0.00000 0.00075 0.00075 -2.29490 D6 2.06052 0.00002 0.00000 0.00073 0.00073 2.06125 D7 -0.00137 0.00000 0.00000 -0.00030 -0.00030 -0.00167 D8 3.10928 0.00000 0.00000 -0.00027 -0.00027 3.10901 D9 -3.10185 0.00000 0.00000 -0.00067 -0.00067 -3.10252 D10 0.00881 0.00000 0.00000 -0.00064 -0.00064 0.00817 D11 -0.78847 -0.00001 0.00000 -0.00056 -0.00056 -0.78904 D12 2.36459 0.00001 0.00000 0.00010 0.00010 2.36468 D13 -3.04544 -0.00001 0.00000 -0.00083 -0.00083 -3.04627 D14 0.10762 0.00000 0.00000 -0.00017 -0.00017 0.10745 D15 1.15304 -0.00003 0.00000 -0.00071 -0.00071 1.15234 D16 -1.97708 -0.00001 0.00000 -0.00005 -0.00005 -1.97713 D17 1.00776 0.00000 0.00000 0.00004 0.00004 1.00780 D18 -0.99832 0.00001 0.00000 0.00023 0.00023 -0.99809 D19 3.13870 0.00001 0.00000 0.00030 0.00030 3.13900 D20 1.13262 0.00002 0.00000 0.00049 0.00049 1.13311 D21 -1.02114 0.00000 0.00000 0.00022 0.00022 -1.02091 D22 -3.02721 0.00001 0.00000 0.00041 0.00041 -3.02680 D23 3.10903 0.00001 0.00000 0.00051 0.00051 3.10953 D24 -0.00383 0.00001 0.00000 0.00048 0.00048 -0.00335 D25 -0.91357 0.00001 0.00000 0.00038 0.00038 -0.91319 D26 2.25676 0.00001 0.00000 0.00036 0.00036 2.25712 D27 1.09555 0.00000 0.00000 0.00024 0.00024 1.09579 D28 -2.01731 0.00000 0.00000 0.00022 0.00022 -2.01709 D29 0.94767 0.00000 0.00000 -0.00056 -0.00056 0.94712 D30 -2.18601 -0.00001 0.00000 -0.00089 -0.00089 -2.18690 D31 -3.07014 -0.00001 0.00000 -0.00068 -0.00068 -3.07082 D32 0.07937 -0.00001 0.00000 -0.00102 -0.00102 0.07835 D33 -1.09368 0.00001 0.00000 -0.00046 -0.00046 -1.09414 D34 2.05582 0.00000 0.00000 -0.00079 -0.00079 2.05503 D35 -0.92509 0.00000 0.00000 0.00017 0.00017 -0.92492 D36 -3.06633 0.00000 0.00000 0.00012 0.00012 -3.06622 D37 1.10906 -0.00001 0.00000 0.00010 0.00010 1.10916 D38 -0.10938 0.00000 0.00000 0.00059 0.00059 -0.10879 D39 3.02043 -0.00002 0.00000 -0.00008 -0.00008 3.02034 D40 3.02399 0.00001 0.00000 0.00094 0.00094 3.02493 D41 -0.12939 -0.00001 0.00000 0.00027 0.00027 -0.12912 D42 3.13151 0.00001 0.00000 0.00037 0.00037 3.13187 D43 -0.01087 0.00001 0.00000 0.00037 0.00037 -0.01050 D44 -0.00105 0.00000 0.00000 -0.00002 -0.00002 -0.00107 D45 3.13976 0.00000 0.00000 -0.00002 -0.00002 3.13974 D46 3.13017 -0.00001 0.00000 -0.00027 -0.00027 3.12989 D47 -0.01900 -0.00001 0.00000 -0.00053 -0.00053 -0.01953 D48 0.00147 0.00001 0.00000 0.00046 0.00046 0.00194 D49 3.13549 0.00001 0.00000 0.00021 0.00021 3.13570 D50 -0.06812 0.00000 0.00000 -0.00016 -0.00016 -0.06828 D51 1.86721 0.00001 0.00000 -0.00017 -0.00017 1.86703 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001664 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-1.686519D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5068 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8806 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1081 -DE/DX = 0.0 ! ! R9 R(3,9) 1.53 -DE/DX = 0.0 ! ! R10 R(3,17) 1.4467 -DE/DX = -0.0001 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4853 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3329 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6971 -DE/DX = -0.0001 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1385 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5803 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2407 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3454 -DE/DX = 0.0 ! ! A5 A(1,2,10) 111.2005 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.331 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.6242 -DE/DX = 0.0 ! ! A8 A(8,2,18) 110.3908 -DE/DX = 0.0 ! ! A9 A(10,2,18) 103.032 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9698 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.3835 -DE/DX = 0.0 ! ! A12 A(4,3,17) 108.9988 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.4767 -DE/DX = 0.0 ! ! A14 A(7,3,17) 103.2821 -DE/DX = 0.0 ! ! A15 A(9,3,17) 106.1497 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1065 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.756 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1144 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.931 -DE/DX = 0.0 ! ! A20 A(3,9,12) 122.4082 -DE/DX = 0.0 ! ! A21 A(10,9,12) 125.6591 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.6298 -DE/DX = 0.0 ! ! A23 A(2,10,11) 122.4964 -DE/DX = 0.0001 ! ! A24 A(9,10,11) 124.8702 -DE/DX = -0.0001 ! ! A25 A(10,11,13) 123.4339 -DE/DX = 0.0 ! ! A26 A(10,11,14) 123.6978 -DE/DX = 0.0 ! ! A27 A(13,11,14) 112.8671 -DE/DX = 0.0 ! ! A28 A(9,12,15) 123.5839 -DE/DX = 0.0 ! ! A29 A(9,12,16) 123.4223 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9938 -DE/DX = 0.0 ! ! A31 A(3,17,18) 117.0824 -DE/DX = 0.0 ! ! A32 A(2,18,17) 96.6804 -DE/DX = 0.0 ! ! A33 A(2,18,19) 106.6454 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.5879 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.8786 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.6594 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -59.75 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0695 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -131.5315 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 118.059 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0785 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.1489 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7228 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.5046 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -45.1763 -DE/DX = 0.0 ! ! D12 D(1,2,10,11) 135.4808 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -174.4907 -DE/DX = 0.0 ! ! D14 D(8,2,10,11) 6.1663 -DE/DX = 0.0 ! ! D15 D(18,2,10,9) 66.0646 -DE/DX = 0.0 ! ! D16 D(18,2,10,11) -113.2784 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 57.7404 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) -57.1993 -DE/DX = 0.0 ! ! D19 D(8,2,18,17) 179.8341 -DE/DX = 0.0 ! ! D20 D(8,2,18,19) 64.8944 -DE/DX = 0.0 ! ! D21 D(10,2,18,17) -58.5069 -DE/DX = 0.0 ! ! D22 D(10,2,18,19) -173.4466 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.134 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.2195 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -52.3437 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 129.3028 -DE/DX = 0.0 ! ! D27 D(17,3,4,1) 62.7702 -DE/DX = 0.0 ! ! D28 D(17,3,4,6) -115.5833 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 54.2977 -DE/DX = 0.0 ! ! D30 D(4,3,9,12) -125.2489 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -175.9061 -DE/DX = 0.0 ! ! D32 D(7,3,9,12) 4.5473 -DE/DX = 0.0 ! ! D33 D(17,3,9,10) -62.6634 -DE/DX = 0.0 ! ! D34 D(17,3,9,12) 117.79 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) -53.0039 -DE/DX = 0.0 ! ! D36 D(7,3,17,18) -175.688 -DE/DX = 0.0 ! ! D37 D(9,3,17,18) 63.5443 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -6.2668 -DE/DX = 0.0 ! ! D39 D(3,9,10,11) 173.0578 -DE/DX = 0.0 ! ! D40 D(12,9,10,2) 173.2621 -DE/DX = 0.0 ! ! D41 D(12,9,10,11) -7.4133 -DE/DX = 0.0 ! ! D42 D(3,9,12,15) 179.4222 -DE/DX = 0.0 ! ! D43 D(3,9,12,16) -0.6229 -DE/DX = 0.0 ! ! D44 D(10,9,12,15) -0.0602 -DE/DX = 0.0 ! ! D45 D(10,9,12,16) 179.8947 -DE/DX = 0.0 ! ! D46 D(2,10,11,13) 179.3453 -DE/DX = 0.0 ! ! D47 D(2,10,11,14) -1.0887 -DE/DX = 0.0 ! ! D48 D(9,10,11,13) 0.0845 -DE/DX = 0.0 ! ! D49 D(9,10,11,14) 179.6504 -DE/DX = 0.0 ! ! D50 D(3,17,18,2) -3.9029 -DE/DX = 0.0 ! ! 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001321,-0.00002082,0.00001574,0.00000834,0.00000297,-0.00000098,0.0000 1828,-0.00001580,-0.00001757,-0.00001613,-0.00000254,-0.00001226,-0.00 003522,-0.00001243,0.00008388,0.00009205,-0.00002543,-0.00005147,-0.00 003907,-0.00001307,-0.00001765,0.00004276,0.00000674,0.00000512,-0.000 00966,0.00000095,0.00000962,0.00000358,0.00000250,-0.00001182,0.000004 41,-0.00000268,0.00001188,-0.00000547,0.00000501,0.00000961,0.00006687 ,-0.00004598,-0.00000095,-0.00009233,0.00004462,0.00001641,-0.00000793 ,0.00001331|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:06:14 2017.