Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12040. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.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 0.16332 -1.82923 0.80978 C 0.48361 -1.32233 -0.58091 C 1.39999 -0.10709 -0.46136 C 0.87591 0.90394 0.49066 C -0.43444 0.48307 1.11181 C -0.32575 -0.90452 1.65148 H 2.87952 -0.75801 -1.84969 H 0.31631 -2.87387 1.03461 H 0.8441 -2.09832 -1.28545 C 2.53353 -0.0046 -1.1559 C 1.46599 2.0675 0.77525 H -0.82358 1.21812 1.8385 H -0.63387 -1.09039 2.67303 H 1.0591 2.79081 1.46622 S -1.60566 0.34003 -0.3508 O -0.76508 -0.89491 -1.16682 O -1.95419 -0.84987 0.41231 H 3.19624 0.84832 -1.09161 H 2.39332 2.39063 0.32414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,6) 1.3427 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5267 estimate D2E/DX2 ! ! R5 R(2,9) 1.1084 estimate D2E/DX2 ! ! R6 R(2,16) 1.444 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3333 estimate D2E/DX2 ! ! R9 R(4,5) 1.51 estimate D2E/DX2 ! ! R10 R(4,11) 1.3353 estimate D2E/DX2 ! ! R11 R(5,6) 1.4928 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,15) 1.8792 estimate D2E/DX2 ! ! R14 R(6,13) 1.0831 estimate D2E/DX2 ! ! R15 R(7,10) 1.0811 estimate D2E/DX2 ! ! R16 R(10,18) 1.082 estimate D2E/DX2 ! ! R17 R(11,14) 1.0799 estimate D2E/DX2 ! ! R18 R(11,19) 1.0807 estimate D2E/DX2 ! ! R19 R(15,16) 1.7022 estimate D2E/DX2 ! ! R20 R(15,17) 1.4559 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9723 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.0253 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.984 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7512 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.7185 estimate D2E/DX2 ! ! A6 A(1,2,16) 106.7849 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.3203 estimate D2E/DX2 ! ! A8 A(3,2,16) 108.3728 estimate D2E/DX2 ! ! A9 A(9,2,16) 103.3303 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3632 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.0517 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.5849 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3581 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.044 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.5945 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.1584 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.0122 estimate D2E/DX2 ! ! A18 A(4,5,15) 103.9992 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.9799 estimate D2E/DX2 ! ! A20 A(6,5,15) 104.8325 estimate D2E/DX2 ! ! A21 A(12,5,15) 110.0695 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1082 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2196 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.6711 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.5601 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.3901 estimate D2E/DX2 ! ! A27 A(7,10,18) 113.0459 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.608 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.4205 estimate D2E/DX2 ! ! A30 A(14,11,19) 112.9637 estimate D2E/DX2 ! ! A31 A(5,15,16) 96.9246 estimate D2E/DX2 ! ! A32 A(5,15,17) 78.6656 estimate D2E/DX2 ! ! A33 A(16,15,17) 77.0879 estimate D2E/DX2 ! ! A34 A(2,16,15) 116.5671 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 53.1856 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -177.3895 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -63.5629 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -128.2811 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.1437 estimate D2E/DX2 ! ! D6 D(8,1,2,16) 114.9703 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -2.0854 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 178.3065 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 179.4996 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.1085 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -50.419 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 129.7559 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 179.936 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 0.1109 estimate D2E/DX2 ! ! D15 D(16,2,3,4) 65.3088 estimate D2E/DX2 ! ! D16 D(16,2,3,10) -114.5162 estimate D2E/DX2 ! ! D17 D(1,2,16,15) 59.7811 estimate D2E/DX2 ! ! D18 D(3,2,16,15) -57.2181 estimate D2E/DX2 ! ! D19 D(9,2,16,15) -178.8642 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.1373 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -179.2066 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 179.955 estimate D2E/DX2 ! ! D23 D(10,3,4,11) 0.6111 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 0.4674 estimate D2E/DX2 ! ! D25 D(2,3,10,18) 179.6896 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -179.3337 estimate D2E/DX2 ! ! D27 D(4,3,10,18) -0.1115 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 49.9989 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 178.7755 estimate D2E/DX2 ! ! D30 D(3,4,5,15) -61.8753 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -130.6387 estimate D2E/DX2 ! ! D32 D(11,4,5,12) -1.8621 estimate D2E/DX2 ! ! D33 D(11,4,5,15) 117.4871 estimate D2E/DX2 ! ! D34 D(3,4,11,14) 179.4392 estimate D2E/DX2 ! ! D35 D(3,4,11,19) 0.5288 estimate D2E/DX2 ! ! D36 D(5,4,11,14) 0.1594 estimate D2E/DX2 ! ! D37 D(5,4,11,19) -178.751 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.7212 estimate D2E/DX2 ! ! D39 D(4,5,6,13) 128.9139 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -178.9692 estimate D2E/DX2 ! ! D41 D(12,5,6,13) 0.6659 estimate D2E/DX2 ! ! D42 D(15,5,6,1) 60.6121 estimate D2E/DX2 ! ! D43 D(15,5,6,13) -119.7528 estimate D2E/DX2 ! ! D44 D(4,5,15,16) 61.9673 estimate D2E/DX2 ! ! D45 D(4,5,15,17) 137.2578 estimate D2E/DX2 ! ! D46 D(6,5,15,16) -53.7181 estimate D2E/DX2 ! ! D47 D(6,5,15,17) 21.5724 estimate D2E/DX2 ! ! D48 D(12,5,15,16) -176.6987 estimate D2E/DX2 ! ! D49 D(12,5,15,17) -101.4082 estimate D2E/DX2 ! ! D50 D(5,15,16,2) -3.6033 estimate D2E/DX2 ! ! D51 D(17,15,16,2) -80.2498 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 0.163322 -1.829230 0.809778 2 6 0 0.483614 -1.322333 -0.580914 3 6 0 1.399994 -0.107090 -0.461365 4 6 0 0.875913 0.903944 0.490659 5 6 0 -0.434436 0.483074 1.111806 6 6 0 -0.325747 -0.904521 1.651475 7 1 0 2.879517 -0.758009 -1.849692 8 1 0 0.316314 -2.873865 1.034606 9 1 0 0.844104 -2.098323 -1.285455 10 6 0 2.533532 -0.004596 -1.155900 11 6 0 1.465989 2.067505 0.775250 12 1 0 -0.823583 1.218124 1.838500 13 1 0 -0.633868 -1.090390 2.673025 14 1 0 1.059096 2.790811 1.466222 15 16 0 -1.605660 0.340035 -0.350796 16 8 0 -0.765081 -0.894905 -1.166824 17 8 0 -1.954186 -0.849871 0.412308 18 1 0 3.196242 0.848324 -1.091614 19 1 0 2.393321 2.390633 0.324142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.472029 1.526715 0.000000 4 C 2.842510 2.501695 1.484318 0.000000 5 C 2.407340 2.639623 2.487628 1.509957 0.000000 6 C 1.342657 2.411056 2.842212 2.462118 1.492808 7 H 3.949432 2.769226 2.130759 3.500537 4.614438 8 H 1.079452 2.246140 3.326761 3.857573 3.440730 9 H 2.219432 1.108373 2.225567 3.488438 3.747684 10 C 3.579256 2.503838 1.333339 2.506851 3.766848 11 C 4.108854 3.780905 2.502486 1.335311 2.497060 12 H 3.364315 3.743828 3.462639 2.191728 1.104454 13 H 2.157101 3.448287 3.863661 3.319567 2.225526 14 H 4.751643 4.630324 3.497089 2.132029 2.771624 15 S 3.030172 2.679830 3.040740 2.680344 1.879210 16 O 2.375258 1.444031 2.409538 2.945500 2.683339 17 O 2.366636 2.674431 3.544792 3.330385 2.139084 18 H 4.470256 3.511541 2.129915 2.809023 4.262662 19 H 4.797497 4.272262 2.800418 2.130845 3.500772 6 7 8 9 10 6 C 0.000000 7 H 4.749037 0.000000 8 H 2.161269 4.400685 0.000000 9 H 3.379241 2.501542 2.502541 0.000000 10 C 4.106908 1.081057 4.236399 2.693445 0.000000 11 C 3.579249 4.107543 5.079976 4.689069 3.026977 12 H 2.188251 5.587559 4.323191 4.851711 4.661727 13 H 1.083074 5.736665 2.601547 4.343949 5.086456 14 H 3.950644 5.186843 5.729448 5.614408 4.106554 15 S 2.682571 4.854812 3.992803 3.580575 4.230824 16 O 2.852353 3.710545 3.151506 2.012900 3.416668 17 O 2.047031 5.337581 3.104670 3.503064 4.828393 18 H 4.795978 1.804246 5.164251 3.775295 1.082030 19 H 4.473610 3.856927 5.703828 5.014140 2.819097 11 12 13 14 15 11 C 0.000000 12 H 2.663473 0.000000 13 H 4.240666 2.462044 0.000000 14 H 1.079896 2.481213 4.402979 0.000000 15 S 3.699616 2.485096 3.483388 4.050775 0.000000 16 O 4.186311 3.674274 3.847060 4.883140 1.702220 17 O 4.510034 2.754794 2.629055 4.842021 1.455910 18 H 2.822297 4.988117 5.709716 3.857872 4.885226 19 H 1.080673 3.743865 5.176741 1.801290 4.544485 16 17 18 19 16 O 0.000000 17 O 1.977285 0.000000 18 H 4.328578 5.627837 0.000000 19 H 4.795127 5.423048 2.242268 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 -0.535237 -1.074160 1.403903 2 6 0 0.116880 -1.436676 0.085995 3 6 0 1.387124 -0.605746 -0.078004 4 6 0 1.148421 0.841579 0.148872 5 6 0 -0.292003 1.139612 0.489935 6 6 0 -0.758938 0.237450 1.583806 7 1 0 2.693231 -2.218055 -0.562441 8 1 0 -0.798360 -1.862738 2.092473 9 1 0 0.258231 -2.523753 -0.077639 10 6 0 2.558490 -1.158722 -0.394089 11 6 0 2.077826 1.795817 0.055640 12 1 0 -0.477363 2.211306 0.682112 13 1 0 -1.238084 0.676281 2.450349 14 1 0 1.876281 2.844347 0.217314 15 16 0 -1.243973 0.583255 -1.031791 16 8 0 -0.810349 -1.061031 -0.955332 17 8 0 -2.090157 0.073031 0.037469 18 1 0 3.470528 -0.590374 -0.520412 19 1 0 3.107760 1.599980 -0.206542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6748968 1.0878767 0.9559659 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 359.7571956661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.702308616719E-01 A.U. after 21 cycles NFock= 20 Conv=0.57D-08 -V/T= 1.0020 ********************************************************************** 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 -- -1.21185 -1.08395 -1.02347 -0.99727 -0.97041 Alpha occ. eigenvalues -- -0.88030 -0.85366 -0.79217 -0.77152 -0.70042 Alpha occ. eigenvalues -- -0.63948 -0.63015 -0.60377 -0.58622 -0.55296 Alpha occ. eigenvalues -- -0.53916 -0.52407 -0.51523 -0.49831 -0.48551 Alpha occ. eigenvalues -- -0.46516 -0.45292 -0.43450 -0.43142 -0.38581 Alpha occ. eigenvalues -- -0.36808 -0.35060 -0.34519 -0.32025 Alpha virt. eigenvalues -- -0.01120 -0.00490 0.01404 0.03669 0.06340 Alpha virt. eigenvalues -- 0.06558 0.12461 0.12793 0.13881 0.14513 Alpha virt. eigenvalues -- 0.15245 0.16346 0.19147 0.19497 0.20110 Alpha virt. eigenvalues -- 0.20297 0.20586 0.20944 0.21173 0.21443 Alpha virt. eigenvalues -- 0.21898 0.22124 0.22772 0.23062 0.23244 Alpha virt. eigenvalues -- 0.23599 0.24049 0.25101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.236410 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.809372 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.057633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.938316 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.367141 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.979383 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841735 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841633 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859033 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.323621 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.391258 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840255 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860060 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841707 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.829905 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.590318 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.711083 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843520 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837615 Mulliken charges: 1 1 C -0.236410 2 C 0.190628 3 C -0.057633 4 C 0.061684 5 C -0.367141 6 C 0.020617 7 H 0.158265 8 H 0.158367 9 H 0.140967 10 C -0.323621 11 C -0.391258 12 H 0.159745 13 H 0.139940 14 H 0.158293 15 S 1.170095 16 O -0.590318 17 O -0.711083 18 H 0.156480 19 H 0.162385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078043 2 C 0.331595 3 C -0.057633 4 C 0.061684 5 C -0.207397 6 C 0.160556 10 C -0.008876 11 C -0.070580 15 S 1.170095 16 O -0.590318 17 O -0.711083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8377 Y= 2.3938 Z= -1.4945 Tot= 4.0020 N-N= 3.597571956661D+02 E-N=-6.479060980712D+02 KE=-3.464021095646D+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 0.017339923 -0.008449743 -0.002636210 2 6 -0.002734875 -0.003684719 0.001739607 3 6 -0.000134659 0.000691901 -0.001159298 4 6 0.001641891 0.000675064 0.001912996 5 6 0.040122088 0.057087379 0.006660677 6 6 0.007225158 -0.001642135 0.015120652 7 1 0.000017175 -0.000259412 0.000310102 8 1 -0.001296717 0.000636561 -0.000574957 9 1 -0.000622403 0.000146893 0.000346950 10 6 0.000159760 0.001553732 -0.000338986 11 6 -0.000261203 0.002149862 -0.002055719 12 1 0.000615895 -0.001144839 0.001573723 13 1 -0.001182814 0.000135855 -0.000794739 14 1 0.000784462 -0.000638276 0.000559327 15 16 0.025018909 -0.015065233 0.011748443 16 8 0.052938339 0.009475783 -0.079937858 17 8 -0.140087084 -0.040969310 0.046715946 18 1 0.000239203 -0.000555498 0.000232121 19 1 0.000216953 -0.000143865 0.000577222 ------------------------------------------------------------------- Cartesian Forces: Max 0.140087084 RMS 0.026287835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117939208 RMS 0.024174142 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 --- 0.00858 0.01180 0.01255 0.01288 0.01765 Eigenvalues --- 0.01918 0.02062 0.02944 0.02945 0.02971 Eigenvalues --- 0.02971 0.04927 0.05195 0.05478 0.07343 Eigenvalues --- 0.08083 0.08311 0.10588 0.11499 0.12706 Eigenvalues --- 0.14029 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18125 0.20698 0.21607 Eigenvalues --- 0.24997 0.25000 0.28273 0.28581 0.29751 Eigenvalues --- 0.30984 0.31955 0.32773 0.33194 0.33845 Eigenvalues --- 0.35625 0.35750 0.35867 0.35913 0.36007 Eigenvalues --- 0.36061 0.37432 0.51700 0.58269 0.58724 Eigenvalues --- 0.93348 RFO step: Lambda=-1.83950988D-01 EMin= 8.58417330D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.07385180 RMS(Int)= 0.00811055 Iteration 2 RMS(Cart)= 0.00854896 RMS(Int)= 0.00116882 Iteration 3 RMS(Cart)= 0.00016397 RMS(Int)= 0.00116433 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00116433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 0.01146 0.00000 0.01464 0.01432 2.87622 R2 2.53725 0.02814 0.00000 0.02072 0.02009 2.55734 R3 2.03987 -0.00092 0.00000 -0.00100 -0.00100 2.03886 R4 2.88507 0.00074 0.00000 -0.00325 -0.00308 2.88199 R5 2.09452 -0.00053 0.00000 -0.00061 -0.00061 2.09391 R6 2.72882 0.01389 0.00000 0.01260 0.01264 2.74147 R7 2.80495 -0.00401 0.00000 -0.00630 -0.00590 2.79905 R8 2.51965 0.00030 0.00000 0.00023 0.00023 2.51988 R9 2.85340 -0.00032 0.00000 0.00223 0.00237 2.85578 R10 2.52337 0.00132 0.00000 0.00103 0.00103 2.52440 R11 2.82100 0.01621 0.00000 0.01590 0.01566 2.83666 R12 2.08712 0.00006 0.00000 0.00007 0.00007 2.08718 R13 3.55119 0.03879 0.00000 0.06432 0.06441 3.61560 R14 2.04671 -0.00044 0.00000 -0.00048 -0.00048 2.04623 R15 2.04290 -0.00001 0.00000 -0.00001 -0.00001 2.04289 R16 2.04474 -0.00028 0.00000 -0.00030 -0.00030 2.04444 R17 2.04071 -0.00037 0.00000 -0.00040 -0.00040 2.04031 R18 2.04218 -0.00010 0.00000 -0.00011 -0.00011 2.04207 R19 3.21673 0.05011 0.00000 0.05855 0.05878 3.27551 R20 2.75127 0.09150 0.00000 0.04870 0.04870 2.79997 A1 2.00664 0.00262 0.00000 0.00698 0.00689 2.01353 A2 2.07738 -0.00133 0.00000 -0.00345 -0.00341 2.07398 A3 2.19884 -0.00120 0.00000 -0.00341 -0.00337 2.19546 A4 1.89807 -0.01137 0.00000 -0.01434 -0.01404 1.88402 A5 2.00222 0.00737 0.00000 0.01020 0.00971 2.01193 A6 1.86375 0.01763 0.00000 0.03053 0.03032 1.89407 A7 1.99526 -0.00198 0.00000 -0.00685 -0.00663 1.98863 A8 1.89146 -0.00253 0.00000 -0.00656 -0.00681 1.88466 A9 1.80345 -0.00746 0.00000 -0.01025 -0.01017 1.79328 A10 1.96111 0.00890 0.00000 0.00577 0.00548 1.96659 A11 2.13020 -0.00387 0.00000 -0.00208 -0.00194 2.12827 A12 2.19187 -0.00504 0.00000 -0.00370 -0.00355 2.18832 A13 1.96102 0.00657 0.00000 0.01025 0.00994 1.97096 A14 2.18243 -0.00435 0.00000 -0.00654 -0.00639 2.17604 A15 2.13968 -0.00222 0.00000 -0.00370 -0.00355 2.13613 A16 1.92263 -0.00809 0.00000 -0.01202 -0.01174 1.91089 A17 1.97244 -0.00542 0.00000 -0.01413 -0.01377 1.95866 A18 1.81513 0.00982 0.00000 0.01573 0.01486 1.82998 A19 1.98932 0.01034 0.00000 0.01955 0.01906 2.00839 A20 1.82967 -0.00727 0.00000 -0.01064 -0.01021 1.81946 A21 1.92107 0.00055 0.00000 0.00163 0.00200 1.92308 A22 2.02647 -0.00373 0.00000 -0.00620 -0.00618 2.02029 A23 2.18549 0.00218 0.00000 0.00367 0.00366 2.18916 A24 2.07120 0.00153 0.00000 0.00253 0.00252 2.07372 A25 2.15653 -0.00042 0.00000 -0.00072 -0.00072 2.15581 A26 2.15356 0.00045 0.00000 0.00078 0.00078 2.15434 A27 1.97302 -0.00002 0.00000 -0.00004 -0.00004 1.97298 A28 2.15737 0.00007 0.00000 0.00013 0.00013 2.15749 A29 2.15409 0.00016 0.00000 0.00028 0.00027 2.15437 A30 1.97159 -0.00020 0.00000 -0.00035 -0.00035 1.97124 A31 1.69165 -0.00003 0.00000 -0.00550 -0.00638 1.68528 A32 1.37297 0.11794 0.00000 0.22015 0.22475 1.59772 A33 1.34544 0.06927 0.00000 0.16196 0.17002 1.51546 A34 2.03448 -0.00891 0.00000 -0.00734 -0.00836 2.02612 D1 0.92826 -0.00274 0.00000 -0.00153 -0.00137 0.92690 D2 -3.09603 -0.00938 0.00000 -0.01513 -0.01482 -3.11085 D3 -1.10938 -0.00336 0.00000 -0.00280 -0.00214 -1.11152 D4 -2.23893 0.00079 0.00000 0.00338 0.00326 -2.23567 D5 0.01996 -0.00586 0.00000 -0.01022 -0.01019 0.00977 D6 2.00661 0.00016 0.00000 0.00212 0.00249 2.00910 D7 -0.03640 0.00160 0.00000 0.00645 0.00638 -0.03002 D8 3.11204 0.00351 0.00000 0.00596 0.00566 3.11769 D9 3.13286 -0.00221 0.00000 0.00112 0.00137 3.13423 D10 -0.00189 -0.00030 0.00000 0.00064 0.00065 -0.00124 D11 -0.87998 -0.00536 0.00000 -0.00842 -0.00841 -0.88838 D12 2.26467 -0.00367 0.00000 -0.00639 -0.00635 2.25832 D13 3.14048 -0.00394 0.00000 -0.00432 -0.00427 3.13620 D14 0.00194 -0.00225 0.00000 -0.00230 -0.00222 -0.00028 D15 1.13985 0.00807 0.00000 0.01654 0.01628 1.15614 D16 -1.99869 0.00976 0.00000 0.01856 0.01834 -1.98035 D17 1.04338 -0.03194 0.00000 -0.06384 -0.06254 0.98084 D18 -0.99865 -0.02664 0.00000 -0.05982 -0.05853 -1.05717 D19 -3.12177 -0.01911 0.00000 -0.04321 -0.04236 3.11906 D20 0.00240 0.00498 0.00000 0.00975 0.00971 0.01211 D21 -3.12774 0.00519 0.00000 0.00915 0.00919 -3.11856 D22 3.14081 0.00322 0.00000 0.00765 0.00758 -3.13480 D23 0.01067 0.00343 0.00000 0.00705 0.00705 0.01772 D24 0.00816 -0.00125 0.00000 -0.00199 -0.00200 0.00616 D25 3.13617 -0.00049 0.00000 0.00014 0.00012 3.13630 D26 -3.12996 0.00065 0.00000 0.00030 0.00031 -3.12965 D27 -0.00195 0.00141 0.00000 0.00242 0.00243 0.00049 D28 0.87264 -0.00008 0.00000 -0.00032 -0.00019 0.87246 D29 3.12022 0.00275 0.00000 0.00464 0.00477 3.12499 D30 -1.07993 0.00673 0.00000 0.00906 0.00914 -1.07079 D31 -2.28008 -0.00030 0.00000 0.00024 0.00030 -2.27977 D32 -0.03250 0.00253 0.00000 0.00520 0.00525 -0.02725 D33 2.05054 0.00651 0.00000 0.00961 0.00963 2.06016 D34 3.13180 0.00084 0.00000 0.00295 0.00291 3.13471 D35 0.00923 -0.00060 0.00000 -0.00106 -0.00110 0.00813 D36 0.00278 0.00101 0.00000 0.00221 0.00225 0.00504 D37 -3.11979 -0.00043 0.00000 -0.00180 -0.00176 -3.12155 D38 -0.88525 0.00035 0.00000 -0.00249 -0.00256 -0.88782 D39 2.24997 -0.00142 0.00000 -0.00203 -0.00189 2.24808 D40 -3.12360 0.00622 0.00000 0.01111 0.01086 -3.11274 D41 0.01162 0.00445 0.00000 0.01156 0.01154 0.02316 D42 1.05788 0.00454 0.00000 0.00513 0.00447 1.06235 D43 -2.09008 0.00277 0.00000 0.00559 0.00515 -2.08493 D44 1.08153 -0.03440 0.00000 -0.05954 -0.05798 1.02356 D45 2.39560 0.05835 0.00000 0.14869 0.14613 2.54173 D46 -0.93756 -0.02654 0.00000 -0.04840 -0.04685 -0.98441 D47 0.37651 0.06621 0.00000 0.15983 0.15725 0.53376 D48 -3.08397 -0.03483 0.00000 -0.06629 -0.06460 3.13461 D49 -1.76991 0.05791 0.00000 0.14194 0.13951 -1.63040 D50 -0.06289 0.04010 0.00000 0.07464 0.07241 0.00952 D51 -1.40062 -0.09515 0.00000 -0.18513 -0.18143 -1.58205 Item Value Threshold Converged? Maximum Force 0.117939 0.000450 NO RMS Force 0.024174 0.000300 NO Maximum Displacement 0.721038 0.001800 NO RMS Displacement 0.076650 0.001200 NO Predicted change in Energy=-9.626597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200729 -1.834236 0.817953 2 6 0 0.504298 -1.326525 -0.584419 3 6 0 1.413228 -0.108567 -0.456738 4 6 0 0.887756 0.899041 0.493286 5 6 0 -0.418027 0.483018 1.130170 6 6 0 -0.287576 -0.909057 1.676430 7 1 0 2.897831 -0.749947 -1.843624 8 1 0 0.366498 -2.876737 1.041075 9 1 0 0.875195 -2.091867 -1.294674 10 6 0 2.547673 0.000744 -1.148988 11 6 0 1.477827 2.065784 0.767207 12 1 0 -0.790578 1.234697 1.848556 13 1 0 -0.577507 -1.096265 2.702780 14 1 0 1.076041 2.790962 1.458875 15 16 0 -1.640626 0.303024 -0.330498 16 8 0 -0.737958 -0.896004 -1.197642 17 8 0 -2.335743 -0.822005 0.337703 18 1 0 3.207654 0.855266 -1.080728 19 1 0 2.401677 2.387982 0.308489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522028 0.000000 3 C 2.464331 1.525084 0.000000 4 C 2.836938 2.502326 1.481196 0.000000 5 C 2.418679 2.657997 2.494343 1.511213 0.000000 6 C 1.353286 2.431622 2.843225 2.459767 1.501096 7 H 3.941323 2.765328 2.130462 3.495814 4.621533 8 H 1.078921 2.250416 3.316904 3.850750 3.451285 9 H 2.232593 1.108050 2.219255 3.484607 3.765943 10 C 3.569896 2.501153 1.333463 2.501865 3.771277 11 C 4.104110 3.779209 2.496000 1.335854 2.496228 12 H 3.385733 3.762437 3.460564 2.183169 1.104488 13 H 2.168600 3.468284 3.862788 3.318148 2.234428 14 H 4.750727 4.632024 3.491495 2.132411 2.768916 15 S 3.045884 2.705662 3.084051 2.725174 1.913295 16 O 2.413304 1.450721 2.407613 2.953705 2.724475 17 O 2.772894 3.028313 3.898066 3.657479 2.451270 18 H 4.458700 3.509226 2.130328 2.803812 4.262886 19 H 4.788617 4.265548 2.792017 2.131444 3.500683 6 7 8 9 10 6 C 0.000000 7 H 4.750044 0.000000 8 H 2.168699 4.387752 0.000000 9 H 3.402725 2.488604 2.516052 0.000000 10 C 4.104798 1.081050 4.223008 2.682802 0.000000 11 C 3.576733 4.094044 5.073320 4.679806 3.013431 12 H 2.208692 5.583491 4.346808 4.870393 4.653153 13 H 1.082820 5.733036 2.611989 4.368204 5.079990 14 H 3.949294 5.173341 5.727200 5.609313 4.092917 15 S 2.706962 4.898560 4.002578 3.604787 4.278218 16 O 2.909176 3.695617 3.186687 2.010415 3.406156 17 O 2.448419 5.670421 3.466808 3.819336 5.170582 18 H 4.788673 1.804082 5.148015 3.764535 1.081869 19 H 4.469207 3.837234 5.691740 4.996931 2.800796 11 12 13 14 15 11 C 0.000000 12 H 2.646825 0.000000 13 H 4.239033 2.491682 0.000000 14 H 1.079685 2.461316 4.403641 0.000000 15 S 3.746602 2.517712 3.505568 4.095360 0.000000 16 O 4.188380 3.717792 3.908854 4.892994 1.733325 17 O 4.802824 2.983326 2.959763 5.094196 1.481678 18 H 2.805801 4.970969 5.696564 3.839307 4.936966 19 H 1.080617 3.727246 5.171861 1.800859 4.592991 16 17 18 19 16 O 0.000000 17 O 2.217132 0.000000 18 H 4.318387 5.962754 0.000000 19 H 4.786471 5.722588 2.220077 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 -0.406516 -1.080955 1.455260 2 6 0 0.198392 -1.442859 0.106304 3 6 0 1.434818 -0.574763 -0.102361 4 6 0 1.165332 0.865072 0.117167 5 6 0 -0.266448 1.142340 0.513268 6 6 0 -0.657899 0.235383 1.643527 7 1 0 2.772347 -2.152176 -0.613882 8 1 0 -0.615278 -1.870376 2.160457 9 1 0 0.375327 -2.524277 -0.058018 10 6 0 2.611829 -1.095603 -0.450923 11 6 0 2.069574 1.837953 -0.025508 12 1 0 -0.450284 2.216938 0.690292 13 1 0 -1.104130 0.668729 2.529861 14 1 0 1.852590 2.883636 0.133187 15 16 0 -1.312292 0.528704 -0.966718 16 8 0 -0.760167 -1.113961 -0.931763 17 8 0 -2.405271 0.094031 -0.065703 18 1 0 3.502568 -0.502487 -0.609793 19 1 0 3.092543 1.660770 -0.325298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6657600 1.0222634 0.9054890 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 354.5393617314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.005292 -0.013234 -0.012425 Ang= 2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.176948187215E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9999 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 -0.000725339 0.010515764 0.002587094 2 6 -0.009575136 -0.001001006 0.005189614 3 6 0.000347020 0.000360208 -0.002218582 4 6 -0.003415426 0.001421985 0.000463865 5 6 0.010201510 0.015044231 -0.009295903 6 6 0.007891175 -0.004153378 -0.008172540 7 1 0.000097727 -0.000274685 0.000122682 8 1 -0.001374660 0.000548532 -0.000331402 9 1 -0.001022624 -0.000931945 0.001011713 10 6 0.000489924 0.001120226 -0.000475582 11 6 -0.001024551 0.001630397 -0.001217136 12 1 -0.001249233 -0.003490309 0.000496698 13 1 -0.001021991 -0.000071371 -0.001674220 14 1 0.000579515 -0.000282365 0.000503954 15 16 0.022262840 -0.050386081 0.029584932 16 8 0.025573096 0.015494505 -0.020435891 17 8 -0.048778444 0.015053201 0.003055624 18 1 0.000341807 -0.000379896 0.000171642 19 1 0.000402789 -0.000218013 0.000633439 ------------------------------------------------------------------- Cartesian Forces: Max 0.050386081 RMS 0.012345821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046036167 RMS 0.008804420 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= -7.20D-02 DEPred=-9.63D-02 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 5.0454D-01 1.4004D+00 Trust test= 7.48D-01 RLast= 4.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00857 0.01181 0.01265 0.01288 0.01768 Eigenvalues --- 0.01939 0.02068 0.02944 0.02945 0.02971 Eigenvalues --- 0.02971 0.04988 0.05228 0.05559 0.07746 Eigenvalues --- 0.08274 0.09335 0.10548 0.11644 0.12947 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17705 0.19409 0.21062 0.24970 Eigenvalues --- 0.24999 0.25564 0.28375 0.28773 0.29887 Eigenvalues --- 0.31079 0.32417 0.32773 0.33195 0.35619 Eigenvalues --- 0.35750 0.35867 0.35913 0.36007 0.36059 Eigenvalues --- 0.36685 0.39605 0.54316 0.58268 0.58726 Eigenvalues --- 0.95456 RFO step: Lambda=-3.11030256D-02 EMin= 8.56513771D-03 Quartic linear search produced a step of 1.03672. Iteration 1 RMS(Cart)= 0.06922712 RMS(Int)= 0.02414937 Iteration 2 RMS(Cart)= 0.02835548 RMS(Int)= 0.00183730 Iteration 3 RMS(Cart)= 0.00171032 RMS(Int)= 0.00061163 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.00061162 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87622 -0.00282 0.01485 -0.05397 -0.03909 2.83713 R2 2.55734 -0.00579 0.02082 -0.07385 -0.05329 2.50405 R3 2.03886 -0.00081 -0.00104 -0.00206 -0.00310 2.03577 R4 2.88199 -0.00048 -0.00320 0.00310 -0.00039 2.88160 R5 2.09391 -0.00035 -0.00063 -0.00065 -0.00129 2.09262 R6 2.74147 -0.00620 0.01311 -0.05886 -0.04600 2.69547 R7 2.79905 -0.00337 -0.00612 0.00515 -0.00122 2.79784 R8 2.51988 0.00092 0.00024 0.00253 0.00277 2.52265 R9 2.85578 -0.00335 0.00246 -0.01484 -0.01229 2.84349 R10 2.52440 0.00095 0.00106 0.00108 0.00215 2.52655 R11 2.83666 -0.00240 0.01624 -0.05985 -0.04387 2.79279 R12 2.08718 -0.00163 0.00007 -0.00913 -0.00907 2.07812 R13 3.61560 -0.00389 0.06678 -0.16217 -0.09484 3.52076 R14 2.04623 -0.00130 -0.00050 -0.00573 -0.00623 2.04001 R15 2.04289 0.00014 -0.00001 0.00077 0.00075 2.04364 R16 2.04444 -0.00008 -0.00032 0.00022 -0.00010 2.04434 R17 2.04031 -0.00008 -0.00041 0.00041 -0.00001 2.04030 R18 2.04207 0.00001 -0.00011 0.00028 0.00016 2.04223 R19 3.27551 0.00629 0.06094 -0.07916 -0.01782 3.25769 R20 2.79997 0.01283 0.05048 -0.06607 -0.01559 2.78438 A1 2.01353 0.00163 0.00714 -0.00117 0.00561 2.01914 A2 2.07398 -0.00059 -0.00353 0.00291 -0.00045 2.07353 A3 2.19546 -0.00101 -0.00350 -0.00193 -0.00527 2.19019 A4 1.88402 -0.00112 -0.01456 0.03788 0.02392 1.90794 A5 2.01193 0.00243 0.01007 -0.02161 -0.01210 1.99983 A6 1.89407 0.00303 0.03144 -0.02843 0.00279 1.89687 A7 1.98863 -0.00166 -0.00688 0.01462 0.00768 1.99631 A8 1.88466 -0.00087 -0.00706 -0.02118 -0.02915 1.85551 A9 1.79328 -0.00171 -0.01054 0.01277 0.00295 1.79623 A10 1.96659 -0.00036 0.00568 -0.02614 -0.02127 1.94532 A11 2.12827 0.00043 -0.00201 0.01314 0.01154 2.13980 A12 2.18832 -0.00007 -0.00368 0.01300 0.00971 2.19803 A13 1.97096 0.00079 0.01031 -0.01508 -0.00518 1.96578 A14 2.17604 -0.00018 -0.00662 0.01236 0.00584 2.18188 A15 2.13613 -0.00060 -0.00368 0.00293 -0.00066 2.13547 A16 1.91089 -0.00014 -0.01217 0.03621 0.02467 1.93556 A17 1.95866 -0.00306 -0.01428 0.01816 0.00377 1.96244 A18 1.82998 0.00557 0.01540 0.00611 0.02154 1.85153 A19 2.00839 0.00370 0.01976 -0.02987 -0.01058 1.99781 A20 1.81946 -0.00583 -0.01059 -0.01309 -0.02487 1.79459 A21 1.92308 -0.00018 0.00208 -0.01713 -0.01474 1.90834 A22 2.02029 0.00007 -0.00641 0.00734 0.00008 2.02037 A23 2.18916 -0.00004 0.00380 -0.00486 -0.00097 2.18818 A24 2.07372 -0.00004 0.00262 -0.00228 0.00042 2.07415 A25 2.15581 -0.00031 -0.00074 -0.00150 -0.00227 2.15354 A26 2.15434 0.00042 0.00080 0.00260 0.00337 2.15771 A27 1.97298 -0.00011 -0.00004 -0.00099 -0.00106 1.97192 A28 2.15749 0.00017 0.00013 0.00161 0.00160 2.15909 A29 2.15437 0.00006 0.00029 0.00005 0.00019 2.15456 A30 1.97124 -0.00022 -0.00036 -0.00133 -0.00184 1.96940 A31 1.68528 0.00010 -0.00661 0.00283 -0.00627 1.67900 A32 1.59772 0.04604 0.23300 0.00409 0.23625 1.83398 A33 1.51546 0.03286 0.17626 0.14435 0.31895 1.83441 A34 2.02612 -0.00290 -0.00866 0.00994 -0.00224 2.02389 D1 0.92690 -0.00134 -0.00142 -0.02041 -0.02189 0.90501 D2 -3.11085 -0.00264 -0.01536 0.01508 -0.00027 -3.11111 D3 -1.11152 -0.00132 -0.00221 -0.00068 -0.00177 -1.11329 D4 -2.23567 -0.00024 0.00338 -0.03021 -0.02704 -2.26271 D5 0.00977 -0.00154 -0.01057 0.00528 -0.00542 0.00435 D6 2.00910 -0.00022 0.00258 -0.01048 -0.00692 2.00218 D7 -0.03002 0.00144 0.00661 0.02405 0.03097 0.00094 D8 3.11769 0.00119 0.00587 -0.01511 -0.00924 3.10845 D9 3.13423 0.00024 0.00142 0.03456 0.03643 -3.11253 D10 -0.00124 -0.00001 0.00067 -0.00460 -0.00378 -0.00502 D11 -0.88838 -0.00026 -0.00871 0.00673 -0.00231 -0.89069 D12 2.25832 0.00009 -0.00658 0.00671 0.00017 2.25849 D13 3.13620 -0.00129 -0.00443 -0.00750 -0.01268 3.12352 D14 -0.00028 -0.00094 -0.00230 -0.00752 -0.01020 -0.01048 D15 1.15614 0.00225 0.01688 -0.01787 -0.00225 1.15389 D16 -1.98035 0.00260 0.01901 -0.01789 0.00023 -1.98011 D17 0.98084 -0.01349 -0.06484 -0.02280 -0.08763 0.89321 D18 -1.05717 -0.01331 -0.06068 -0.04101 -0.10157 -1.15874 D19 3.11906 -0.01014 -0.04391 -0.05464 -0.09872 3.02034 D20 0.01211 0.00215 0.01007 0.01945 0.02938 0.04149 D21 -3.11856 0.00162 0.00952 -0.00194 0.00781 -3.11075 D22 -3.13480 0.00179 0.00785 0.01946 0.02680 -3.10801 D23 0.01772 0.00125 0.00731 -0.00193 0.00523 0.02294 D24 0.00616 -0.00042 -0.00207 -0.00441 -0.00671 -0.00055 D25 3.13630 0.00020 0.00013 0.00844 0.00834 -3.13855 D26 -3.12965 -0.00003 0.00032 -0.00431 -0.00376 -3.13341 D27 0.00049 0.00060 0.00252 0.00854 0.01129 0.01178 D28 0.87246 -0.00181 -0.00019 -0.02982 -0.02973 0.84273 D29 3.12499 0.00060 0.00494 -0.02600 -0.02044 3.10454 D30 -1.07079 0.00221 0.00947 -0.03313 -0.02270 -1.09349 D31 -2.27977 -0.00129 0.00031 -0.00891 -0.00877 -2.28855 D32 -0.02725 0.00113 0.00545 -0.00510 0.00052 -0.02673 D33 2.06016 0.00273 0.00998 -0.01222 -0.00174 2.05842 D34 3.13471 0.00097 0.00301 0.02452 0.02735 -3.12112 D35 0.00813 -0.00036 -0.00114 -0.00493 -0.00626 0.00187 D36 0.00504 0.00038 0.00234 0.00129 0.00381 0.00884 D37 -3.12155 -0.00095 -0.00182 -0.02817 -0.02980 3.13184 D38 -0.88782 -0.00053 -0.00266 -0.00748 -0.01024 -0.89806 D39 2.24808 -0.00030 -0.00196 0.02892 0.02718 2.27526 D40 -3.11274 0.00079 0.01126 -0.03942 -0.02822 -3.14096 D41 0.02316 0.00103 0.01196 -0.00302 0.00920 0.03236 D42 1.06235 0.00295 0.00464 0.00817 0.01217 1.07453 D43 -2.08493 0.00318 0.00534 0.04457 0.04959 -2.03534 D44 1.02356 -0.01176 -0.06011 0.01253 -0.04775 0.97581 D45 2.54173 0.02656 0.15149 0.15838 0.31032 2.85205 D46 -0.98441 -0.01146 -0.04857 -0.02478 -0.07330 -1.05771 D47 0.53376 0.02686 0.16303 0.12108 0.28477 0.81853 D48 3.13461 -0.01222 -0.06697 0.02864 -0.03856 3.09605 D49 -1.63040 0.02610 0.14463 0.17450 0.31950 -1.31090 D50 0.00952 0.01646 0.07507 0.02873 0.10401 0.11353 D51 -1.58205 -0.03368 -0.18809 0.00832 -0.18029 -1.76234 Item Value Threshold Converged? Maximum Force 0.046036 0.000450 NO RMS Force 0.008804 0.000300 NO Maximum Displacement 0.684077 0.001800 NO RMS Displacement 0.088482 0.001200 NO Predicted change in Energy=-1.304312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226866 -1.836599 0.814024 2 6 0 0.540705 -1.333259 -0.565173 3 6 0 1.445446 -0.110126 -0.462004 4 6 0 0.892799 0.894943 0.474187 5 6 0 -0.383021 0.437533 1.127796 6 6 0 -0.239359 -0.932461 1.663156 7 1 0 2.943301 -0.754244 -1.833884 8 1 0 0.368882 -2.882478 1.029670 9 1 0 0.900116 -2.109687 -1.268201 10 6 0 2.581259 0.004779 -1.153929 11 6 0 1.448075 2.081480 0.741291 12 1 0 -0.770788 1.170450 1.850146 13 1 0 -0.541664 -1.128209 2.680834 14 1 0 1.035950 2.791659 1.442367 15 16 0 -1.617945 0.215850 -0.249513 16 8 0 -0.668994 -0.886517 -1.174770 17 8 0 -2.697741 -0.601046 0.331617 18 1 0 3.236605 0.863234 -1.091451 19 1 0 2.367898 2.424007 0.289050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501342 0.000000 3 C 2.468581 1.524879 0.000000 4 C 2.832010 2.483772 1.480553 0.000000 5 C 2.375308 2.618228 2.484086 1.504708 0.000000 6 C 1.325087 2.394699 2.833921 2.456591 1.477881 7 H 3.944861 2.778012 2.130848 3.500224 4.610455 8 H 1.077281 2.230050 3.327163 3.853824 3.405504 9 H 2.205335 1.107369 2.223867 3.473294 3.724993 10 C 3.578642 2.510148 1.334929 2.508795 3.765701 11 C 4.104629 3.767043 2.500212 1.336991 2.490956 12 H 3.333348 3.717841 3.449291 2.176394 1.099691 13 H 2.139495 3.427846 3.855196 3.319657 2.211027 14 H 4.740275 4.614156 3.494950 2.134337 2.766649 15 S 2.957531 2.675659 3.088005 2.699768 1.863106 16 O 2.379185 1.426380 2.362557 2.886496 2.671460 17 O 3.211329 3.439172 4.246979 3.892337 2.659037 18 H 4.469727 3.517020 2.133515 2.818804 4.267080 19 H 4.797122 4.264432 2.799434 2.132658 3.495301 6 7 8 9 10 6 C 0.000000 7 H 4.731846 0.000000 8 H 2.138650 4.399654 0.000000 9 H 3.358142 2.516313 2.481859 0.000000 10 C 4.095152 1.081448 4.242519 2.703751 0.000000 11 C 3.575068 4.112001 5.088093 4.680192 3.031278 12 H 2.177066 5.574135 4.289318 4.824449 4.649675 13 H 1.079526 5.715550 2.575441 4.317049 5.073630 14 H 3.942618 5.190880 5.728100 5.602573 4.110406 15 S 2.622484 4.925066 3.896592 3.575819 4.300679 16 O 2.870631 3.674317 3.149699 1.991728 3.370310 17 O 2.815399 6.044354 3.885407 4.216632 5.517401 18 H 4.784841 1.803738 5.172364 3.785325 1.081817 19 H 4.466748 3.865128 5.718685 5.013362 2.824956 11 12 13 14 15 11 C 0.000000 12 H 2.642516 0.000000 13 H 4.245350 2.454867 0.000000 14 H 1.079681 2.461484 4.403185 0.000000 15 S 3.723271 2.457134 3.398796 4.066990 0.000000 16 O 4.118528 3.659453 3.865270 4.825476 1.723897 17 O 4.954954 3.026099 3.231933 5.165720 1.473428 18 H 2.835825 4.980620 5.698360 3.870651 4.969369 19 H 1.080704 3.722872 5.177299 1.799832 4.588350 16 17 18 19 16 O 0.000000 17 O 2.542933 0.000000 18 H 4.280453 6.275803 0.000000 19 H 4.724940 5.900293 2.257531 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 -0.290522 -1.153619 1.427758 2 6 0 0.327247 -1.440311 0.089775 3 6 0 1.507066 -0.500262 -0.132913 4 6 0 1.127944 0.910803 0.106246 5 6 0 -0.298826 1.057900 0.561038 6 6 0 -0.603002 0.113624 1.656462 7 1 0 2.942776 -1.978000 -0.676548 8 1 0 -0.466361 -1.973080 2.104587 9 1 0 0.553068 -2.508732 -0.093928 10 6 0 2.712793 -0.935159 -0.505905 11 6 0 1.942926 1.960043 -0.043567 12 1 0 -0.566007 2.103264 0.773522 13 1 0 -1.078804 0.488504 2.550024 14 1 0 1.649183 2.979954 0.154444 15 16 0 -1.354270 0.423237 -0.836961 16 8 0 -0.624968 -1.136153 -0.927739 17 8 0 -2.681704 0.192137 -0.240722 18 1 0 3.561572 -0.283761 -0.665846 19 1 0 2.972514 1.874074 -0.360550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7042171 0.9854454 0.8695988 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 352.6157326397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 -0.012338 -0.004629 -0.026947 Ang= -3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308118830650E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-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 0.010316571 -0.019987541 -0.007751996 2 6 0.005953866 -0.004885900 -0.004802329 3 6 0.005402097 0.001291360 -0.001754614 4 6 0.002308924 0.004610120 -0.000721465 5 6 -0.002472380 0.014766745 -0.002260604 6 6 -0.004100415 0.004810396 0.020233579 7 1 -0.000143656 -0.000048598 0.000085916 8 1 0.000350124 -0.003123117 0.000132038 9 1 0.001906826 -0.001546996 -0.000921325 10 6 -0.001453822 -0.000081122 0.001712320 11 6 -0.000266231 -0.000952763 0.000033309 12 1 -0.001282721 0.001844369 0.004253170 13 1 -0.001329403 -0.000596525 0.003448179 14 1 -0.000154762 0.000140980 -0.000250640 15 16 -0.005329969 -0.017556724 -0.001078024 16 8 -0.012086384 0.010398228 -0.005033710 17 8 0.002920765 0.010958090 -0.004943455 18 1 -0.000401185 -0.000026722 -0.000143138 19 1 -0.000138246 -0.000014281 -0.000237212 ------------------------------------------------------------------- Cartesian Forces: Max 0.020233579 RMS 0.006239127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024764134 RMS 0.004032933 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 DE= -2.90D-02 DEPred=-1.30D-02 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-01 DXNew= 8.4853D-01 2.2326D+00 Trust test= 2.23D+00 RLast= 7.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00858 0.01194 0.01268 0.01293 0.01760 Eigenvalues --- 0.01959 0.02047 0.02944 0.02948 0.02971 Eigenvalues --- 0.02971 0.04893 0.05103 0.05632 0.07722 Eigenvalues --- 0.08041 0.08350 0.10735 0.11605 0.12996 Eigenvalues --- 0.15229 0.15984 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.18321 0.20959 0.22572 Eigenvalues --- 0.24998 0.25003 0.28340 0.28656 0.29728 Eigenvalues --- 0.31936 0.32221 0.32798 0.33287 0.35455 Eigenvalues --- 0.35663 0.35750 0.35867 0.35913 0.36007 Eigenvalues --- 0.36092 0.38901 0.55696 0.58280 0.58776 Eigenvalues --- 0.95523 RFO step: Lambda=-5.28465236D-03 EMin= 8.57608856D-03 Quartic linear search produced a step of 0.08626. Iteration 1 RMS(Cart)= 0.03558710 RMS(Int)= 0.00132661 Iteration 2 RMS(Cart)= 0.00122290 RMS(Int)= 0.00034398 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00034398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83713 0.00920 -0.00337 0.02548 0.02214 2.85927 R2 2.50405 0.02476 -0.00460 0.04424 0.03974 2.54379 R3 2.03577 0.00310 -0.00027 0.00907 0.00880 2.04457 R4 2.88160 0.00490 -0.00003 0.01932 0.01919 2.90079 R5 2.09262 0.00229 -0.00011 0.00742 0.00731 2.09993 R6 2.69547 0.01378 -0.00397 0.03148 0.02747 2.72294 R7 2.79784 0.00422 -0.00010 0.01328 0.01296 2.81080 R8 2.52265 -0.00257 0.00024 -0.00449 -0.00425 2.51840 R9 2.84349 0.00429 -0.00106 0.01136 0.01022 2.85371 R10 2.52655 -0.00106 0.00019 -0.00191 -0.00172 2.52482 R11 2.79279 0.01496 -0.00378 0.04902 0.04528 2.83807 R12 2.07812 0.00448 -0.00078 0.01354 0.01276 2.09087 R13 3.52076 0.00777 -0.00818 0.01088 0.00281 3.52357 R14 2.04001 0.00373 -0.00054 0.01069 0.01015 2.05016 R15 2.04364 -0.00007 0.00006 -0.00013 -0.00007 2.04357 R16 2.04434 -0.00027 -0.00001 -0.00077 -0.00078 2.04356 R17 2.04030 -0.00001 0.00000 0.00003 0.00003 2.04033 R18 2.04223 -0.00002 0.00001 -0.00004 -0.00002 2.04221 R19 3.25769 -0.00151 -0.00154 -0.02218 -0.02360 3.23409 R20 2.78438 -0.01017 -0.00134 -0.01965 -0.02099 2.76338 A1 2.01914 -0.00322 0.00048 -0.01234 -0.01198 2.00716 A2 2.07353 0.00115 -0.00004 0.00320 0.00316 2.07669 A3 2.19019 0.00206 -0.00045 0.00876 0.00831 2.19850 A4 1.90794 0.00067 0.00206 -0.00942 -0.00730 1.90064 A5 1.99983 -0.00197 -0.00104 -0.00479 -0.00591 1.99392 A6 1.89687 0.00315 0.00024 0.01091 0.01123 1.90810 A7 1.99631 0.00048 0.00066 -0.00184 -0.00128 1.99503 A8 1.85551 -0.00447 -0.00251 -0.00729 -0.01000 1.84550 A9 1.79623 0.00216 0.00025 0.01474 0.01507 1.81131 A10 1.94532 0.00239 -0.00183 0.00687 0.00484 1.95016 A11 2.13980 -0.00093 0.00100 -0.00244 -0.00136 2.13845 A12 2.19803 -0.00147 0.00084 -0.00449 -0.00357 2.19446 A13 1.96578 0.00172 -0.00045 0.00021 -0.00039 1.96539 A14 2.18188 -0.00105 0.00050 -0.00037 0.00020 2.18208 A15 2.13547 -0.00066 -0.00006 0.00017 0.00018 2.13565 A16 1.93556 -0.00024 0.00213 -0.00485 -0.00263 1.93293 A17 1.96244 0.00092 0.00033 0.00942 0.00964 1.97207 A18 1.85153 -0.00318 0.00186 -0.02317 -0.02092 1.83061 A19 1.99781 -0.00116 -0.00091 -0.01130 -0.01221 1.98559 A20 1.79459 0.00193 -0.00215 0.02216 0.01967 1.81425 A21 1.90834 0.00167 -0.00127 0.00787 0.00662 1.91496 A22 2.02037 -0.00333 0.00001 -0.00006 -0.00016 2.02021 A23 2.18818 0.00179 -0.00008 0.00063 0.00054 2.18872 A24 2.07415 0.00152 0.00004 -0.00087 -0.00085 2.07330 A25 2.15354 -0.00012 -0.00020 -0.00084 -0.00104 2.15251 A26 2.15771 -0.00008 0.00029 -0.00041 -0.00012 2.15759 A27 1.97192 0.00021 -0.00009 0.00126 0.00117 1.97309 A28 2.15909 0.00012 0.00014 0.00093 0.00104 2.16013 A29 2.15456 -0.00018 0.00002 -0.00119 -0.00120 2.15337 A30 1.96940 0.00007 -0.00016 0.00044 0.00026 1.96966 A31 1.67900 0.00372 -0.00054 0.00831 0.00706 1.68606 A32 1.83398 0.00467 0.02038 0.00926 0.02769 1.86167 A33 1.83441 0.00396 0.02751 0.03867 0.06432 1.89872 A34 2.02389 0.00059 -0.00019 0.01259 0.01240 2.03629 D1 0.90501 -0.00031 -0.00189 0.01270 0.01063 0.91565 D2 -3.11111 -0.00070 -0.00002 -0.00223 -0.00237 -3.11348 D3 -1.11329 0.00291 -0.00015 0.02048 0.02038 -1.09291 D4 -2.26271 -0.00084 -0.00233 -0.00226 -0.00467 -2.26738 D5 0.00435 -0.00123 -0.00047 -0.01720 -0.01767 -0.01332 D6 2.00218 0.00237 -0.00060 0.00552 0.00508 2.00725 D7 0.00094 0.00008 0.00267 -0.00510 -0.00237 -0.00142 D8 3.10845 -0.00060 -0.00080 -0.01535 -0.01608 3.09237 D9 -3.11253 0.00068 0.00314 0.01113 0.01430 -3.09823 D10 -0.00502 0.00000 -0.00033 0.00088 0.00058 -0.00444 D11 -0.89069 -0.00342 -0.00020 -0.03143 -0.03175 -0.92245 D12 2.25849 -0.00220 0.00002 -0.02350 -0.02351 2.23499 D13 3.12352 -0.00170 -0.00109 -0.01494 -0.01622 3.10730 D14 -0.01048 -0.00048 -0.00088 -0.00700 -0.00798 -0.01846 D15 1.15389 -0.00181 -0.00019 -0.02736 -0.02764 1.12625 D16 -1.98011 -0.00059 0.00002 -0.01942 -0.01939 -1.99950 D17 0.89321 0.00053 -0.00756 0.02108 0.01298 0.90619 D18 -1.15874 0.00053 -0.00876 0.03047 0.02125 -1.13749 D19 3.02034 0.00092 -0.00852 0.02874 0.02002 3.04036 D20 0.04149 0.00017 0.00253 0.01934 0.02193 0.06342 D21 -3.11075 0.00110 0.00067 0.02042 0.02118 -3.08957 D22 -3.10801 -0.00110 0.00231 0.01109 0.01338 -3.09463 D23 0.02294 -0.00016 0.00045 0.01218 0.01263 0.03557 D24 -0.00055 -0.00070 -0.00058 -0.00509 -0.00570 -0.00625 D25 -3.13855 -0.00094 0.00072 -0.01177 -0.01109 3.13355 D26 -3.13341 0.00068 -0.00032 0.00398 0.00370 -3.12972 D27 0.01178 0.00044 0.00097 -0.00270 -0.00169 0.01008 D28 0.84273 0.00173 -0.00256 -0.00921 -0.01175 0.83098 D29 3.10454 0.00071 -0.00176 -0.02091 -0.02265 3.08189 D30 -1.09349 0.00124 -0.00196 -0.02075 -0.02258 -1.11606 D31 -2.28855 0.00083 -0.00076 -0.01026 -0.01101 -2.29956 D32 -0.02673 -0.00020 0.00004 -0.02196 -0.02192 -0.04865 D33 2.05842 0.00034 -0.00015 -0.02180 -0.02185 2.03658 D34 -3.12112 -0.00079 0.00236 -0.00868 -0.00633 -3.12745 D35 0.00187 -0.00031 -0.00054 0.00428 0.00374 0.00561 D36 0.00884 0.00024 0.00033 -0.00749 -0.00715 0.00169 D37 3.13184 0.00072 -0.00257 0.00547 0.00291 3.13474 D38 -0.89806 0.00029 -0.00088 0.00036 -0.00055 -0.89861 D39 2.27526 0.00091 0.00234 0.00987 0.01217 2.28744 D40 -3.14096 0.00021 -0.00243 0.00117 -0.00129 3.14094 D41 0.03236 0.00083 0.00079 0.01068 0.01144 0.04380 D42 1.07453 -0.00246 0.00105 -0.01684 -0.01561 1.05892 D43 -2.03534 -0.00184 0.00428 -0.00733 -0.00288 -2.03822 D44 0.97581 -0.00248 -0.00412 0.02392 0.01941 0.99522 D45 2.85205 0.00381 0.02677 0.06917 0.09633 2.94838 D46 -1.05771 -0.00179 -0.00632 0.02889 0.02237 -1.03534 D47 0.81853 0.00450 0.02456 0.07414 0.09928 0.91781 D48 3.09605 -0.00232 -0.00333 0.02591 0.02223 3.11828 D49 -1.31090 0.00396 0.02756 0.07116 0.09915 -1.21175 D50 0.11353 0.00208 0.00897 -0.02563 -0.01628 0.09725 D51 -1.76234 -0.00481 -0.01555 -0.04572 -0.06274 -1.82508 Item Value Threshold Converged? Maximum Force 0.024764 0.000450 NO RMS Force 0.004033 0.000300 NO Maximum Displacement 0.242753 0.001800 NO RMS Displacement 0.035633 0.001200 NO Predicted change in Energy=-2.659945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254028 -1.873771 0.817522 2 6 0 0.544451 -1.349199 -0.571661 3 6 0 1.451972 -0.116397 -0.457944 4 6 0 0.889008 0.898034 0.472859 5 6 0 -0.383133 0.431536 1.139563 6 6 0 -0.219754 -0.958711 1.683675 7 1 0 2.957764 -0.758042 -1.818122 8 1 0 0.399330 -2.926328 1.021487 9 1 0 0.908085 -2.120728 -1.283952 10 6 0 2.589521 0.001492 -1.142138 11 6 0 1.431392 2.092975 0.723941 12 1 0 -0.774821 1.156274 1.878174 13 1 0 -0.523736 -1.158892 2.705696 14 1 0 1.011563 2.809548 1.413879 15 16 0 -1.606860 0.228445 -0.252537 16 8 0 -0.679562 -0.879682 -1.169645 17 8 0 -2.763056 -0.472587 0.304368 18 1 0 3.238284 0.864518 -1.081075 19 1 0 2.343915 2.440823 0.261123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513061 0.000000 3 C 2.479970 1.535033 0.000000 4 C 2.864420 2.501959 1.487412 0.000000 5 C 2.413322 2.638127 2.493967 1.510118 0.000000 6 C 1.346114 2.413095 2.844415 2.478494 1.501844 7 H 3.937216 2.779787 2.128192 3.502989 4.617855 8 H 1.081938 2.246446 3.345517 3.894422 3.449846 9 H 2.214717 1.111236 2.235049 3.492803 3.748962 10 C 3.579303 2.516370 1.332680 2.510726 3.771971 11 C 4.138843 3.783360 2.505714 1.336079 2.495120 12 H 3.371155 3.744271 3.469258 2.193155 1.106441 13 H 2.163601 3.452291 3.872834 3.348486 2.236516 14 H 4.781525 4.632033 3.501262 2.134109 2.770445 15 S 3.004537 2.686808 3.085055 2.684009 1.864590 16 O 2.410111 1.440915 2.373302 2.884182 2.672004 17 O 3.365923 3.532064 4.298192 3.904429 2.679370 18 H 4.473107 3.523745 2.131055 2.816901 4.270054 19 H 4.826275 4.277366 2.802141 2.131146 3.499383 6 7 8 9 10 6 C 0.000000 7 H 4.732808 0.000000 8 H 2.166396 4.394363 0.000000 9 H 3.380697 2.518618 2.494568 0.000000 10 C 4.098687 1.081411 4.248569 2.711301 0.000000 11 C 3.600023 4.113417 5.132941 4.696891 3.032790 12 H 2.195243 5.591011 4.333610 4.854890 4.666326 13 H 1.084899 5.722452 2.610065 4.346554 5.083767 14 H 3.973501 5.192420 5.781788 5.621087 4.111976 15 S 2.661263 4.925445 3.949751 3.592684 4.295638 16 O 2.891212 3.696682 3.186507 2.018386 3.385871 17 O 2.933801 6.108538 4.066423 4.326247 5.564819 18 H 4.788114 1.804059 5.181789 3.792450 1.081404 19 H 4.489196 3.864299 5.758981 5.025596 2.824854 11 12 13 14 15 11 C 0.000000 12 H 2.660271 0.000000 13 H 4.280715 2.471402 0.000000 14 H 1.079698 2.477913 4.446847 0.000000 15 S 3.696073 2.468418 3.442239 4.036728 0.000000 16 O 4.108344 3.666524 3.888510 4.810917 1.711408 17 O 4.934728 3.013823 3.354392 5.123589 1.462320 18 H 2.834087 4.994726 5.708469 3.868621 4.956459 19 H 1.080692 3.740512 5.211267 1.799990 4.557092 16 17 18 19 16 O 0.000000 17 O 2.584452 0.000000 18 H 4.289475 6.302649 0.000000 19 H 4.713201 5.879709 2.255246 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 -0.226576 -1.265021 1.407447 2 6 0 0.364107 -1.458916 0.028009 3 6 0 1.520735 -0.467623 -0.161410 4 6 0 1.102985 0.929122 0.133516 5 6 0 -0.321179 1.016995 0.627976 6 6 0 -0.574214 0.001007 1.704674 7 1 0 2.991976 -1.877166 -0.776098 8 1 0 -0.369821 -2.129080 2.042642 9 1 0 0.620399 -2.512620 -0.214621 10 6 0 2.733151 -0.849253 -0.561958 11 6 0 1.881339 2.006775 -0.000412 12 1 0 -0.619290 2.045487 0.906449 13 1 0 -1.050419 0.322481 2.624940 14 1 0 1.560654 3.011262 0.231781 15 16 0 -1.361946 0.425598 -0.801622 16 8 0 -0.618692 -1.107274 -0.965314 17 8 0 -2.717153 0.239148 -0.284871 18 1 0 3.558234 -0.165632 -0.708029 19 1 0 2.904081 1.962195 -0.346688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6699312 0.9769537 0.8635873 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 351.1872764054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 -0.022468 -0.003558 -0.009430 Ang= -2.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.335431243641E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 -0.001617345 0.004257754 0.000623362 2 6 0.003284381 -0.000321061 0.001990491 3 6 -0.003011988 -0.000587768 0.001087561 4 6 -0.000459854 -0.002145709 0.000097585 5 6 0.002317201 -0.001453151 0.003304711 6 6 0.001709908 -0.000215030 -0.003636601 7 1 0.000117322 -0.000042611 0.000023191 8 1 0.000104112 0.001534469 0.000063077 9 1 -0.000712909 0.001477434 0.000483247 10 6 -0.000279919 -0.000301179 0.000440986 11 6 -0.000380449 -0.000678766 -0.000554314 12 1 0.000598000 -0.001146771 0.000836860 13 1 0.000596443 0.000543522 -0.001041940 14 1 -0.000067716 -0.000034792 -0.000038876 15 16 -0.001594060 -0.006985865 -0.002849978 16 8 -0.002312250 0.002342924 0.000479545 17 8 0.001672153 0.003697808 -0.001210054 18 1 0.000028681 0.000005269 0.000019320 19 1 0.000008289 0.000053521 -0.000118172 ------------------------------------------------------------------- Cartesian Forces: Max 0.006985865 RMS 0.001802507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004542597 RMS 0.001129312 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= -2.73D-03 DEPred=-2.66D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.4270D+00 7.2406D-01 Trust test= 1.03D+00 RLast= 2.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00859 0.01186 0.01216 0.01295 0.01763 Eigenvalues --- 0.01899 0.02039 0.02945 0.02947 0.02970 Eigenvalues --- 0.02972 0.04956 0.05025 0.05357 0.07234 Eigenvalues --- 0.07961 0.08201 0.10720 0.11709 0.12890 Eigenvalues --- 0.15107 0.15964 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.18236 0.21008 0.21983 Eigenvalues --- 0.24994 0.25000 0.28280 0.28595 0.29644 Eigenvalues --- 0.32183 0.32608 0.33064 0.33942 0.35556 Eigenvalues --- 0.35750 0.35866 0.35894 0.35913 0.36007 Eigenvalues --- 0.36343 0.40010 0.58240 0.58695 0.66171 Eigenvalues --- 0.95024 RFO step: Lambda=-6.97896551D-04 EMin= 8.59024692D-03 Quartic linear search produced a step of 0.03798. Iteration 1 RMS(Cart)= 0.01953869 RMS(Int)= 0.00033265 Iteration 2 RMS(Cart)= 0.00034080 RMS(Int)= 0.00004681 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85927 -0.00236 0.00084 -0.00863 -0.00778 2.85149 R2 2.54379 -0.00454 0.00151 -0.00642 -0.00492 2.53887 R3 2.04457 -0.00147 0.00033 -0.00304 -0.00270 2.04186 R4 2.90079 -0.00367 0.00073 -0.00814 -0.00743 2.89336 R5 2.09993 -0.00157 0.00028 -0.00397 -0.00369 2.09624 R6 2.72294 0.00106 0.00104 0.00507 0.00613 2.72907 R7 2.81080 -0.00283 0.00049 -0.00469 -0.00423 2.80657 R8 2.51840 -0.00039 -0.00016 -0.00122 -0.00138 2.51702 R9 2.85371 -0.00227 0.00039 -0.00666 -0.00628 2.84743 R10 2.52482 -0.00090 -0.00007 -0.00184 -0.00191 2.52291 R11 2.83807 -0.00436 0.00172 -0.00907 -0.00738 2.83070 R12 2.09087 -0.00040 0.00048 0.00030 0.00079 2.09166 R13 3.52357 0.00290 0.00011 0.01146 0.01157 3.53514 R14 2.05016 -0.00125 0.00039 -0.00234 -0.00196 2.04820 R15 2.04357 0.00006 0.00000 0.00016 0.00016 2.04373 R16 2.04356 0.00002 -0.00003 -0.00003 -0.00005 2.04350 R17 2.04033 -0.00002 0.00000 -0.00004 -0.00004 2.04029 R18 2.04221 0.00007 0.00000 0.00022 0.00022 2.04243 R19 3.23409 -0.00326 -0.00090 -0.01471 -0.01557 3.21852 R20 2.76338 -0.00356 -0.00080 -0.00915 -0.00994 2.75344 A1 2.00716 0.00107 -0.00045 0.00184 0.00136 2.00852 A2 2.07669 -0.00029 0.00012 0.00056 0.00065 2.07734 A3 2.19850 -0.00078 0.00032 -0.00190 -0.00161 2.19689 A4 1.90064 -0.00114 -0.00028 -0.00536 -0.00558 1.89506 A5 1.99392 0.00100 -0.00022 0.00396 0.00370 1.99762 A6 1.90810 0.00031 0.00043 0.00013 0.00056 1.90866 A7 1.99503 -0.00004 -0.00005 -0.00009 -0.00015 1.99487 A8 1.84550 0.00059 -0.00038 0.00303 0.00257 1.84808 A9 1.81131 -0.00067 0.00057 -0.00135 -0.00073 1.81058 A10 1.95016 0.00017 0.00018 0.00318 0.00332 1.95348 A11 2.13845 -0.00019 -0.00005 -0.00179 -0.00186 2.13659 A12 2.19446 0.00002 -0.00014 -0.00121 -0.00135 2.19311 A13 1.96539 0.00017 -0.00001 0.00001 -0.00004 1.96536 A14 2.18208 -0.00036 0.00001 -0.00097 -0.00099 2.18110 A15 2.13565 0.00019 0.00001 0.00110 0.00108 2.13673 A16 1.93293 -0.00062 -0.00010 -0.00430 -0.00433 1.92860 A17 1.97207 0.00021 0.00037 0.00570 0.00604 1.97812 A18 1.83061 -0.00045 -0.00079 -0.01430 -0.01504 1.81557 A19 1.98559 -0.00012 -0.00046 -0.00998 -0.01050 1.97509 A20 1.81425 0.00040 0.00075 0.01096 0.01157 1.82582 A21 1.91496 0.00060 0.00025 0.01245 0.01279 1.92775 A22 2.02021 0.00020 -0.00001 0.00298 0.00292 2.02313 A23 2.18872 0.00016 0.00002 0.00046 0.00048 2.18920 A24 2.07330 -0.00035 -0.00003 -0.00301 -0.00304 2.07026 A25 2.15251 0.00009 -0.00004 0.00043 0.00039 2.15289 A26 2.15759 -0.00004 0.00000 -0.00027 -0.00028 2.15731 A27 1.97309 -0.00005 0.00004 -0.00015 -0.00011 1.97298 A28 2.16013 -0.00008 0.00004 -0.00034 -0.00031 2.15982 A29 2.15337 0.00002 -0.00005 0.00000 -0.00005 2.15331 A30 1.96966 0.00005 0.00001 0.00039 0.00039 1.97005 A31 1.68606 -0.00035 0.00027 0.00305 0.00312 1.68918 A32 1.86167 0.00051 0.00105 0.00235 0.00325 1.86492 A33 1.89872 0.00135 0.00244 0.02443 0.02682 1.92554 A34 2.03629 -0.00037 0.00047 0.00083 0.00116 2.03745 D1 0.91565 0.00007 0.00040 -0.00018 0.00024 0.91589 D2 -3.11348 -0.00015 -0.00009 -0.00172 -0.00179 -3.11527 D3 -1.09291 -0.00017 0.00077 -0.00092 -0.00007 -1.09298 D4 -2.26738 0.00030 -0.00018 0.01197 0.01179 -2.25559 D5 -0.01332 0.00008 -0.00067 0.01044 0.00977 -0.00355 D6 2.00725 0.00005 0.00019 0.01124 0.01148 2.01874 D7 -0.00142 0.00006 -0.00009 -0.00004 -0.00013 -0.00156 D8 3.09237 0.00019 -0.00061 0.01050 0.00985 3.10222 D9 -3.09823 -0.00020 0.00054 -0.01326 -0.01267 -3.11090 D10 -0.00444 -0.00008 0.00002 -0.00272 -0.00268 -0.00713 D11 -0.92245 0.00045 -0.00121 -0.00043 -0.00165 -0.92410 D12 2.23499 0.00022 -0.00089 -0.01224 -0.01314 2.22185 D13 3.10730 0.00009 -0.00062 -0.00113 -0.00178 3.10552 D14 -0.01846 -0.00014 -0.00030 -0.01294 -0.01326 -0.03172 D15 1.12625 0.00056 -0.00105 -0.00132 -0.00241 1.12384 D16 -1.99950 0.00033 -0.00074 -0.01313 -0.01389 -2.01339 D17 0.90619 -0.00103 0.00049 0.01839 0.01888 0.92507 D18 -1.13749 -0.00017 0.00081 0.02297 0.02375 -1.11373 D19 3.04036 -0.00007 0.00076 0.02234 0.02311 3.06347 D20 0.06342 0.00036 0.00083 0.00140 0.00224 0.06566 D21 -3.08957 0.00028 0.00080 0.01478 0.01560 -3.07397 D22 -3.09463 0.00060 0.00051 0.01366 0.01417 -3.08045 D23 0.03557 0.00052 0.00048 0.02705 0.02753 0.06310 D24 -0.00625 0.00005 -0.00022 0.00401 0.00378 -0.00248 D25 3.13355 0.00016 -0.00042 0.00649 0.00605 3.13959 D26 -3.12972 -0.00021 0.00014 -0.00954 -0.00938 -3.13910 D27 0.01008 -0.00011 -0.00006 -0.00707 -0.00711 0.00297 D28 0.83098 -0.00009 -0.00045 -0.00145 -0.00187 0.82911 D29 3.08189 -0.00060 -0.00086 -0.01402 -0.01489 3.06700 D30 -1.11606 -0.00005 -0.00086 -0.00491 -0.00570 -1.12177 D31 -2.29956 -0.00001 -0.00042 -0.01441 -0.01482 -2.31438 D32 -0.04865 -0.00052 -0.00083 -0.02698 -0.02784 -0.07649 D33 2.03658 0.00003 -0.00083 -0.01787 -0.01865 2.01792 D34 -3.12745 0.00000 -0.00024 -0.01006 -0.01030 -3.13775 D35 0.00561 0.00013 0.00014 -0.00348 -0.00335 0.00226 D36 0.00169 -0.00009 -0.00027 0.00456 0.00429 0.00598 D37 3.13474 0.00005 0.00011 0.01113 0.01125 -3.13719 D38 -0.89861 0.00004 -0.00002 -0.00021 -0.00025 -0.89887 D39 2.28744 -0.00009 0.00046 -0.01010 -0.00961 2.27782 D40 3.14094 0.00039 -0.00005 0.00400 0.00384 -3.13841 D41 0.04380 0.00026 0.00043 -0.00589 -0.00552 0.03829 D42 1.05892 -0.00053 -0.00059 -0.01288 -0.01351 1.04540 D43 -2.03822 -0.00066 -0.00011 -0.02277 -0.02287 -2.06109 D44 0.99522 -0.00029 0.00074 0.01929 0.02003 1.01525 D45 2.94838 0.00116 0.00366 0.04719 0.05085 2.99923 D46 -1.03534 0.00042 0.00085 0.02533 0.02624 -1.00910 D47 0.91781 0.00187 0.00377 0.05322 0.05706 0.97487 D48 3.11828 0.00002 0.00084 0.02434 0.02512 -3.13978 D49 -1.21175 0.00146 0.00377 0.05224 0.05594 -1.15581 D50 0.09725 -0.00024 -0.00062 -0.02784 -0.02841 0.06884 D51 -1.82508 -0.00099 -0.00238 -0.03768 -0.04020 -1.86528 Item Value Threshold Converged? Maximum Force 0.004543 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.132215 0.001800 NO RMS Displacement 0.019574 0.001200 NO Predicted change in Energy=-3.553176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263656 -1.876126 0.813803 2 6 0 0.544041 -1.351700 -0.573021 3 6 0 1.445545 -0.119716 -0.455670 4 6 0 0.884892 0.890916 0.477086 5 6 0 -0.381071 0.422078 1.146387 6 6 0 -0.208124 -0.966015 1.682216 7 1 0 2.960316 -0.763932 -1.804028 8 1 0 0.423870 -2.924588 1.020099 9 1 0 0.908086 -2.117202 -1.288555 10 6 0 2.587600 -0.003667 -1.131189 11 6 0 1.418616 2.091163 0.715731 12 1 0 -0.768513 1.134469 1.899728 13 1 0 -0.497307 -1.166521 2.707364 14 1 0 0.995729 2.810085 1.401312 15 16 0 -1.596861 0.235777 -0.263123 16 8 0 -0.687228 -0.885495 -1.166509 17 8 0 -2.785848 -0.402622 0.286217 18 1 0 3.237666 0.857904 -1.064239 19 1 0 2.323327 2.444499 0.241603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508946 0.000000 3 C 2.468481 1.531100 0.000000 4 C 2.855842 2.499646 1.485174 0.000000 5 C 2.409985 2.637894 2.489308 1.506796 0.000000 6 C 1.343510 2.408443 2.832207 2.468848 1.497941 7 H 3.919437 2.774750 2.127819 3.499912 4.612639 8 H 1.080508 2.241973 3.330018 3.881426 3.444423 9 H 2.212084 1.109284 2.229913 3.488094 3.746840 10 C 3.562276 2.510952 1.331947 2.507198 3.765849 11 C 4.133150 3.778766 2.502177 1.335068 2.492024 12 H 3.362780 3.744105 3.467410 2.194761 1.106858 13 H 2.160597 3.446683 3.856846 3.334316 2.230204 14 H 4.779296 4.628441 3.497778 2.133000 2.768238 15 S 3.013541 2.683204 3.069150 2.671369 1.870714 16 O 2.409806 1.444161 2.374959 2.885931 2.674503 17 O 3.427687 3.567520 4.305243 3.896666 2.683835 18 H 4.454963 3.518418 2.130210 2.812884 4.262871 19 H 4.820524 4.270902 2.798551 2.130298 3.496082 6 7 8 9 10 6 C 0.000000 7 H 4.715267 0.000000 8 H 2.161902 4.367801 0.000000 9 H 3.375890 2.511713 2.493235 0.000000 10 C 4.081352 1.081495 4.223925 2.704175 0.000000 11 C 3.595373 4.108235 5.122491 4.689151 3.027532 12 H 2.184806 5.588014 4.321049 4.852782 4.663186 13 H 1.083863 5.698236 2.605039 4.341232 5.059977 14 H 3.973298 5.187235 5.775709 5.614376 4.106680 15 S 2.675302 4.913417 3.964583 3.586471 4.280255 16 O 2.889854 3.704833 3.189623 2.019164 3.391661 17 O 2.985111 6.125200 4.147431 4.366330 5.571548 18 H 4.768979 1.804040 5.154528 3.785303 1.081375 19 H 4.484998 3.858029 5.748137 5.015317 2.819205 11 12 13 14 15 11 C 0.000000 12 H 2.664703 0.000000 13 H 4.271987 2.453647 0.000000 14 H 1.079677 2.483678 4.443909 0.000000 15 S 3.673379 2.484297 3.463994 4.014839 0.000000 16 O 4.103401 3.672692 3.888693 4.804514 1.703170 17 O 4.907236 3.005945 3.418028 5.085789 1.457058 18 H 2.828103 4.991098 5.680961 3.862154 4.939785 19 H 1.080808 3.745001 5.203405 1.800304 4.527812 16 17 18 19 16 O 0.000000 17 O 2.597650 0.000000 18 H 4.295892 6.300427 0.000000 19 H 4.704793 5.849082 2.249116 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 -0.186303 -1.297204 1.393663 2 6 0 0.382261 -1.459739 0.005414 3 6 0 1.517263 -0.448667 -0.178358 4 6 0 1.085481 0.934822 0.146083 5 6 0 -0.329321 0.994283 0.661091 6 6 0 -0.546843 -0.044356 1.718323 7 1 0 3.006856 -1.827668 -0.816389 8 1 0 -0.296472 -2.170335 2.020562 9 1 0 0.651959 -2.502175 -0.261232 10 6 0 2.733101 -0.806666 -0.587816 11 6 0 1.842629 2.025429 0.005687 12 1 0 -0.638545 2.008921 0.977361 13 1 0 -1.003682 0.255437 2.654368 14 1 0 1.509408 3.022628 0.251171 15 16 0 -1.363544 0.417417 -0.787072 16 8 0 -0.623826 -1.105980 -0.968364 17 8 0 -2.727108 0.262864 -0.297353 18 1 0 3.547728 -0.109005 -0.725745 19 1 0 2.857322 2.001031 -0.365726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6632041 0.9791772 0.8660907 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 351.2733599776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.007669 -0.003217 -0.004919 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339722878864E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.000821341 0.000941317 0.000339971 2 6 0.001530602 -0.000509727 0.000071308 3 6 -0.001224075 -0.000246184 0.000703800 4 6 -0.000566109 -0.000513291 -0.000642876 5 6 0.001062740 -0.001001879 0.003501123 6 6 -0.000068371 0.000433455 -0.001113436 7 1 0.000068195 0.000063508 -0.000137311 8 1 -0.000079936 0.000407618 0.000082914 9 1 -0.000636698 0.000620329 -0.000179423 10 6 0.001091258 -0.000165773 -0.000391465 11 6 0.000262355 0.001039585 -0.000471269 12 1 0.000025510 -0.000578980 -0.000482670 13 1 0.000105602 0.000062424 -0.000330305 14 1 0.000079754 -0.000035067 0.000177436 15 16 -0.000317014 -0.001873158 -0.001907521 16 8 -0.000443609 0.000496304 0.000472562 17 8 -0.000323503 0.000746283 0.000221963 18 1 0.000135292 0.000058745 -0.000019087 19 1 0.000119348 0.000054491 0.000104286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501123 RMS 0.000798450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001596096 RMS 0.000382567 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.29D-04 DEPred=-3.55D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.4270D+00 4.4679D-01 Trust test= 1.21D+00 RLast= 1.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.01089 0.01194 0.01297 0.01746 Eigenvalues --- 0.01795 0.02043 0.02944 0.02962 0.02972 Eigenvalues --- 0.02986 0.04856 0.05157 0.05396 0.06965 Eigenvalues --- 0.07880 0.08297 0.10759 0.11720 0.12849 Eigenvalues --- 0.15316 0.15962 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.17820 0.20627 0.21231 Eigenvalues --- 0.24983 0.25000 0.28371 0.28570 0.30717 Eigenvalues --- 0.32172 0.32610 0.33301 0.33836 0.35454 Eigenvalues --- 0.35728 0.35785 0.35869 0.35916 0.36009 Eigenvalues --- 0.36152 0.39991 0.58425 0.59965 0.65589 Eigenvalues --- 0.95780 RFO step: Lambda=-1.01168241D-04 EMin= 8.29833488D-03 Quartic linear search produced a step of 0.30060. Iteration 1 RMS(Cart)= 0.01242078 RMS(Int)= 0.00008054 Iteration 2 RMS(Cart)= 0.00009789 RMS(Int)= 0.00002302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85149 -0.00008 -0.00234 0.00092 -0.00141 2.85008 R2 2.53887 -0.00092 -0.00148 0.00022 -0.00127 2.53760 R3 2.04186 -0.00039 -0.00081 -0.00042 -0.00123 2.04064 R4 2.89336 -0.00031 -0.00223 0.00168 -0.00056 2.89280 R5 2.09624 -0.00052 -0.00111 -0.00103 -0.00213 2.09411 R6 2.72907 0.00007 0.00184 0.00100 0.00285 2.73192 R7 2.80657 -0.00003 -0.00127 0.00208 0.00080 2.80738 R8 2.51702 0.00138 -0.00042 0.00300 0.00258 2.51959 R9 2.84743 0.00055 -0.00189 0.00379 0.00189 2.84933 R10 2.52291 0.00110 -0.00057 0.00262 0.00205 2.52496 R11 2.83070 -0.00160 -0.00222 -0.00237 -0.00460 2.82610 R12 2.09166 -0.00071 0.00024 -0.00208 -0.00184 2.08982 R13 3.53514 0.00153 0.00348 0.00654 0.01002 3.54516 R14 2.04820 -0.00035 -0.00059 -0.00033 -0.00092 2.04729 R15 2.04373 0.00006 0.00005 0.00021 0.00026 2.04399 R16 2.04350 0.00013 -0.00002 0.00042 0.00041 2.04391 R17 2.04029 0.00006 -0.00001 0.00022 0.00021 2.04051 R18 2.04243 0.00007 0.00007 0.00023 0.00030 2.04273 R19 3.21852 -0.00089 -0.00468 -0.00314 -0.00779 3.21073 R20 2.75344 0.00002 -0.00299 -0.00067 -0.00365 2.74979 A1 2.00852 0.00040 0.00041 0.00080 0.00119 2.00972 A2 2.07734 -0.00004 0.00020 0.00059 0.00078 2.07812 A3 2.19689 -0.00036 -0.00048 -0.00137 -0.00186 2.19503 A4 1.89506 -0.00007 -0.00168 0.00039 -0.00127 1.89379 A5 1.99762 0.00052 0.00111 0.00494 0.00602 2.00364 A6 1.90866 -0.00046 0.00017 -0.00500 -0.00481 1.90385 A7 1.99487 -0.00005 -0.00005 0.00234 0.00229 1.99717 A8 1.84808 0.00036 0.00077 0.00210 0.00282 1.85090 A9 1.81058 -0.00035 -0.00022 -0.00569 -0.00588 1.80470 A10 1.95348 -0.00012 0.00100 0.00005 0.00099 1.95447 A11 2.13659 0.00002 -0.00056 -0.00012 -0.00066 2.13593 A12 2.19311 0.00010 -0.00041 0.00007 -0.00032 2.19279 A13 1.96536 -0.00007 -0.00001 -0.00030 -0.00037 1.96499 A14 2.18110 -0.00019 -0.00030 -0.00082 -0.00110 2.18000 A15 2.13673 0.00026 0.00032 0.00112 0.00146 2.13819 A16 1.92860 0.00026 -0.00130 0.00532 0.00403 1.93263 A17 1.97812 0.00002 0.00182 0.00310 0.00491 1.98303 A18 1.81557 -0.00024 -0.00452 -0.00678 -0.01128 1.80429 A19 1.97509 0.00010 -0.00316 0.00155 -0.00164 1.97345 A20 1.82582 -0.00026 0.00348 -0.00205 0.00139 1.82721 A21 1.92775 0.00007 0.00385 -0.00240 0.00149 1.92924 A22 2.02313 0.00009 0.00088 0.00126 0.00211 2.02524 A23 2.18920 -0.00005 0.00015 -0.00094 -0.00079 2.18841 A24 2.07026 -0.00004 -0.00091 -0.00042 -0.00133 2.06893 A25 2.15289 0.00011 0.00012 0.00078 0.00089 2.15379 A26 2.15731 0.00002 -0.00008 0.00018 0.00010 2.15741 A27 1.97298 -0.00013 -0.00003 -0.00096 -0.00100 1.97199 A28 2.15982 -0.00006 -0.00009 -0.00039 -0.00050 2.15932 A29 2.15331 0.00012 -0.00002 0.00092 0.00089 2.15421 A30 1.97005 -0.00006 0.00012 -0.00055 -0.00044 1.96961 A31 1.68918 -0.00015 0.00094 -0.00026 0.00058 1.68976 A32 1.86492 -0.00011 0.00098 -0.00072 0.00019 1.86511 A33 1.92554 0.00063 0.00806 0.00842 0.01648 1.94202 A34 2.03745 0.00017 0.00035 0.00254 0.00282 2.04027 D1 0.91589 -0.00009 0.00007 -0.00339 -0.00332 0.91256 D2 -3.11527 0.00020 -0.00054 0.00409 0.00357 -3.11170 D3 -1.09298 -0.00023 -0.00002 -0.00342 -0.00341 -1.09639 D4 -2.25559 -0.00004 0.00354 -0.00261 0.00093 -2.25466 D5 -0.00355 0.00025 0.00294 0.00486 0.00782 0.00426 D6 2.01874 -0.00018 0.00345 -0.00265 0.00084 2.01957 D7 -0.00156 0.00004 -0.00004 0.00333 0.00331 0.00175 D8 3.10222 0.00006 0.00296 0.00001 0.00297 3.10519 D9 -3.11090 -0.00002 -0.00381 0.00246 -0.00132 -3.11223 D10 -0.00713 0.00000 -0.00081 -0.00087 -0.00166 -0.00879 D11 -0.92410 0.00035 -0.00050 -0.00627 -0.00678 -0.93088 D12 2.22185 0.00036 -0.00395 -0.00641 -0.01037 2.21148 D13 3.10552 -0.00025 -0.00053 -0.01518 -0.01573 3.08979 D14 -0.03172 -0.00025 -0.00399 -0.01533 -0.01932 -0.05104 D15 1.12384 -0.00003 -0.00072 -0.01079 -0.01153 1.11232 D16 -2.01339 -0.00002 -0.00418 -0.01094 -0.01512 -2.02851 D17 0.92507 -0.00024 0.00568 0.00223 0.00791 0.93299 D18 -1.11373 -0.00013 0.00714 0.00312 0.01028 -1.10345 D19 3.06347 -0.00007 0.00695 0.00223 0.00921 3.07267 D20 0.06566 0.00032 0.00067 0.01499 0.01568 0.08134 D21 -3.07397 0.00022 0.00469 0.01234 0.01705 -3.05692 D22 -3.08045 0.00032 0.00426 0.01514 0.01941 -3.06104 D23 0.06310 0.00021 0.00827 0.01249 0.02078 0.08387 D24 -0.00248 0.00008 0.00114 0.00414 0.00526 0.00279 D25 3.13959 0.00002 0.00182 0.00062 0.00243 -3.14117 D26 -3.13910 0.00009 -0.00282 0.00397 0.00116 -3.13793 D27 0.00297 0.00003 -0.00214 0.00045 -0.00167 0.00130 D28 0.82911 -0.00033 -0.00056 -0.01444 -0.01500 0.81411 D29 3.06700 0.00004 -0.00448 -0.00531 -0.00977 3.05724 D30 -1.12177 -0.00002 -0.00171 -0.01091 -0.01258 -1.13435 D31 -2.31438 -0.00024 -0.00445 -0.01187 -0.01633 -2.33071 D32 -0.07649 0.00014 -0.00837 -0.00274 -0.01110 -0.08759 D33 2.01792 0.00007 -0.00561 -0.00834 -0.01391 2.00401 D34 -3.13775 0.00022 -0.00310 0.00833 0.00523 -3.13252 D35 0.00226 -0.00005 -0.00101 -0.00332 -0.00433 -0.00207 D36 0.00598 0.00011 0.00129 0.00543 0.00672 0.01271 D37 -3.13719 -0.00016 0.00338 -0.00622 -0.00283 -3.14003 D38 -0.89887 0.00024 -0.00008 0.00420 0.00413 -0.89474 D39 2.27782 0.00022 -0.00289 0.00730 0.00444 2.28226 D40 -3.13841 -0.00009 0.00116 -0.00575 -0.00462 3.14016 D41 0.03829 -0.00011 -0.00166 -0.00265 -0.00432 0.03397 D42 1.04540 -0.00005 -0.00406 -0.00236 -0.00643 1.03897 D43 -2.06109 -0.00007 -0.00688 0.00074 -0.00613 -2.06722 D44 1.01525 0.00000 0.00602 0.00378 0.00978 1.02504 D45 2.99923 0.00059 0.01529 0.01256 0.02783 3.02705 D46 -1.00910 -0.00008 0.00789 0.00150 0.00939 -0.99971 D47 0.97487 0.00050 0.01715 0.01027 0.02744 1.00231 D48 -3.13978 -0.00008 0.00755 0.00217 0.00971 -3.13007 D49 -1.15581 0.00051 0.01682 0.01095 0.02776 -1.12805 D50 0.06884 -0.00016 -0.00854 -0.00256 -0.01108 0.05777 D51 -1.86528 -0.00015 -0.01208 -0.00391 -0.01605 -1.88133 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.060518 0.001800 NO RMS Displacement 0.012434 0.001200 NO Predicted change in Energy=-7.424976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264797 -1.880173 0.809142 2 6 0 0.544512 -1.352227 -0.575668 3 6 0 1.446293 -0.121288 -0.453417 4 6 0 0.882270 0.891184 0.475983 5 6 0 -0.376999 0.415700 1.155404 6 6 0 -0.202310 -0.973031 1.682138 7 1 0 2.970783 -0.768983 -1.792052 8 1 0 0.425266 -2.928337 1.013337 9 1 0 0.901401 -2.111748 -1.299383 10 6 0 2.595284 -0.008827 -1.120420 11 6 0 1.408136 2.098539 0.701958 12 1 0 -0.764819 1.121170 1.913617 13 1 0 -0.487347 -1.177529 2.707146 14 1 0 0.986140 2.817212 1.388525 15 16 0 -1.593859 0.237659 -0.261278 16 8 0 -0.691652 -0.885396 -1.162125 17 8 0 -2.795913 -0.370597 0.288700 18 1 0 3.247505 0.851000 -1.048712 19 1 0 2.308903 2.454980 0.222319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508200 0.000000 3 C 2.466509 1.530805 0.000000 4 C 2.858792 2.500588 1.485599 0.000000 5 C 2.408907 2.640332 2.490191 1.507799 0.000000 6 C 1.342840 2.408157 2.829125 2.471117 1.495506 7 H 3.914500 2.776068 2.129677 3.501717 4.615042 8 H 1.079858 2.241268 3.327671 3.884115 3.441860 9 H 2.214671 1.108154 2.230357 3.488537 3.748103 10 C 3.557571 2.511402 1.333312 2.508573 3.767501 11 C 4.141119 3.779677 2.502795 1.336153 2.494848 12 H 3.359767 3.745474 3.469232 2.198315 1.105884 13 H 2.159131 3.445594 3.852760 3.336692 2.226760 14 H 4.787636 4.630044 3.498468 2.133801 2.771237 15 S 3.014236 2.683134 3.067292 2.664933 1.876016 16 O 2.406298 1.445671 2.378431 2.883898 2.676340 17 O 3.452192 3.587363 4.313839 3.893097 2.687115 18 H 4.450559 3.519112 2.131686 2.814364 4.264345 19 H 4.828693 4.271379 2.799620 2.131920 3.499053 6 7 8 9 10 6 C 0.000000 7 H 4.709580 0.000000 8 H 2.159715 4.360353 0.000000 9 H 3.377028 2.515568 2.498439 0.000000 10 C 4.075604 1.081631 4.217279 2.706204 0.000000 11 C 3.604002 4.109092 5.131518 4.689207 3.028428 12 H 2.180751 5.591009 4.315706 4.852980 4.666108 13 H 1.083377 5.689319 2.601380 4.342079 5.051607 14 H 3.983035 5.188032 5.785040 5.614862 4.107390 15 S 2.679374 4.918592 3.965482 3.581019 4.283433 16 O 2.887380 3.718036 3.186495 2.015092 3.402067 17 O 3.005225 6.143535 4.176497 4.384489 5.584040 18 H 4.762967 1.803738 5.147861 3.787468 1.081590 19 H 4.493163 3.858719 5.757942 5.015140 2.820515 11 12 13 14 15 11 C 0.000000 12 H 2.673032 0.000000 13 H 4.283253 2.447589 0.000000 14 H 1.079790 2.493619 4.457340 0.000000 15 S 3.660967 2.489593 3.469678 4.004041 0.000000 16 O 4.097290 3.673125 3.885657 4.798970 1.699045 17 O 4.893000 2.998512 3.439404 5.067117 1.455124 18 H 2.829219 4.994710 5.671906 3.862627 4.943182 19 H 1.080964 3.753305 5.214258 1.800264 4.514635 16 17 18 19 16 O 0.000000 17 O 2.607264 0.000000 18 H 4.306378 6.309031 0.000000 19 H 4.698737 5.835018 2.251499 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 -0.173421 -1.325018 1.373942 2 6 0 0.393662 -1.460539 -0.016999 3 6 0 1.520227 -0.437673 -0.184211 4 6 0 1.076416 0.938868 0.155163 5 6 0 -0.334156 0.978083 0.686393 6 6 0 -0.539345 -0.080846 1.722301 7 1 0 3.026164 -1.797470 -0.831224 8 1 0 -0.275409 -2.207935 1.987253 9 1 0 0.666030 -2.494176 -0.309256 10 6 0 2.742735 -0.781873 -0.590071 11 6 0 1.820848 2.039209 0.012422 12 1 0 -0.652812 1.981884 1.023769 13 1 0 -0.993530 0.198660 2.665328 14 1 0 1.481397 3.030564 0.273062 15 16 0 -1.365011 0.417760 -0.777442 16 8 0 -0.622295 -1.096989 -0.979095 17 8 0 -2.732589 0.275854 -0.301019 18 1 0 3.553014 -0.076338 -0.714588 19 1 0 2.832603 2.028450 -0.367998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6601860 0.9791420 0.8651459 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 351.1732796826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006788 -0.000604 -0.002821 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340565602886E-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 0.000147775 0.000031036 -0.000051234 2 6 0.000451832 0.000058276 0.000114182 3 6 0.000134283 0.000125710 -0.000267307 4 6 -0.000137208 0.000207136 0.000064330 5 6 0.001203319 -0.000210579 0.001467774 6 6 -0.000420723 0.000562896 -0.000543899 7 1 -0.000054210 0.000060358 0.000071253 8 1 -0.000077295 -0.000067007 0.000010523 9 1 -0.000065909 0.000105529 -0.000094667 10 6 -0.000415193 -0.000128014 0.000243246 11 6 -0.000045716 -0.000462378 -0.000087027 12 1 0.000070333 -0.000066935 -0.000608503 13 1 -0.000053359 -0.000137406 0.000055817 14 1 -0.000074215 -0.000036076 -0.000056518 15 16 0.000379913 0.000288666 -0.001200706 16 8 0.000003190 0.000158570 0.000247335 17 8 -0.000876152 -0.000425496 0.000614541 18 1 -0.000006435 -0.000056906 0.000090272 19 1 -0.000164231 -0.000007382 -0.000069411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467774 RMS 0.000395401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133909 RMS 0.000199806 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.43D-05 DEPred=-7.42D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 1.4270D+00 2.6806D-01 Trust test= 1.13D+00 RLast= 8.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00672 0.01089 0.01191 0.01321 0.01773 Eigenvalues --- 0.01860 0.02064 0.02943 0.02969 0.02973 Eigenvalues --- 0.03047 0.04900 0.05130 0.05488 0.06766 Eigenvalues --- 0.07826 0.08137 0.10717 0.11804 0.12800 Eigenvalues --- 0.15518 0.15958 0.15998 0.15999 0.16000 Eigenvalues --- 0.16005 0.16067 0.17837 0.19807 0.21157 Eigenvalues --- 0.24991 0.25001 0.28305 0.28564 0.30731 Eigenvalues --- 0.32226 0.32632 0.33229 0.33789 0.35314 Eigenvalues --- 0.35764 0.35793 0.35879 0.35935 0.36015 Eigenvalues --- 0.36332 0.39736 0.58435 0.62004 0.65145 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.63995444D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15588 -0.15588 Iteration 1 RMS(Cart)= 0.00876203 RMS(Int)= 0.00002327 Iteration 2 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85008 -0.00012 -0.00022 -0.00048 -0.00069 2.84939 R2 2.53760 0.00005 -0.00020 0.00039 0.00019 2.53779 R3 2.04064 0.00006 -0.00019 0.00010 -0.00009 2.04055 R4 2.89280 -0.00030 -0.00009 -0.00165 -0.00174 2.89106 R5 2.09411 -0.00003 -0.00033 -0.00024 -0.00058 2.09353 R6 2.73192 -0.00001 0.00044 0.00081 0.00125 2.73318 R7 2.80738 -0.00021 0.00013 -0.00129 -0.00116 2.80621 R8 2.51959 -0.00062 0.00040 -0.00125 -0.00085 2.51875 R9 2.84933 -0.00043 0.00030 -0.00178 -0.00148 2.84784 R10 2.52496 -0.00060 0.00032 -0.00123 -0.00091 2.52405 R11 2.82610 -0.00050 -0.00072 -0.00153 -0.00225 2.82385 R12 2.08982 -0.00048 -0.00029 -0.00153 -0.00182 2.08800 R13 3.54516 0.00061 0.00156 0.00407 0.00563 3.55078 R14 2.04729 0.00009 -0.00014 0.00027 0.00013 2.04741 R15 2.04399 -0.00011 0.00004 -0.00032 -0.00028 2.04370 R16 2.04391 -0.00004 0.00006 -0.00014 -0.00008 2.04383 R17 2.04051 -0.00003 0.00003 -0.00010 -0.00006 2.04044 R18 2.04273 -0.00011 0.00005 -0.00033 -0.00028 2.04245 R19 3.21073 -0.00019 -0.00122 -0.00093 -0.00215 3.20858 R20 2.74979 0.00113 -0.00057 0.00100 0.00043 2.75021 A1 2.00972 -0.00006 0.00019 -0.00023 -0.00005 2.00967 A2 2.07812 0.00005 0.00012 0.00029 0.00042 2.07854 A3 2.19503 0.00001 -0.00029 -0.00015 -0.00044 2.19459 A4 1.89379 0.00003 -0.00020 -0.00037 -0.00057 1.89322 A5 2.00364 0.00008 0.00094 0.00169 0.00263 2.00627 A6 1.90385 -0.00015 -0.00075 -0.00115 -0.00189 1.90195 A7 1.99717 0.00002 0.00036 0.00004 0.00040 1.99757 A8 1.85090 0.00003 0.00044 0.00043 0.00086 1.85176 A9 1.80470 -0.00004 -0.00092 -0.00084 -0.00175 1.80295 A10 1.95447 0.00002 0.00015 0.00030 0.00044 1.95491 A11 2.13593 -0.00002 -0.00010 -0.00018 -0.00028 2.13565 A12 2.19279 0.00000 -0.00005 -0.00012 -0.00016 2.19263 A13 1.96499 0.00008 -0.00006 0.00062 0.00054 1.96553 A14 2.18000 -0.00004 -0.00017 -0.00038 -0.00054 2.17945 A15 2.13819 -0.00004 0.00023 -0.00026 -0.00002 2.13817 A16 1.93263 0.00015 0.00063 0.00289 0.00350 1.93613 A17 1.98303 -0.00005 0.00077 -0.00032 0.00043 1.98346 A18 1.80429 -0.00005 -0.00176 -0.00237 -0.00413 1.80016 A19 1.97345 0.00018 -0.00026 0.00325 0.00299 1.97643 A20 1.82721 -0.00014 0.00022 -0.00218 -0.00196 1.82525 A21 1.92924 -0.00013 0.00023 -0.00205 -0.00182 1.92742 A22 2.02524 0.00007 0.00033 0.00067 0.00100 2.02624 A23 2.18841 -0.00014 -0.00012 -0.00105 -0.00117 2.18724 A24 2.06893 0.00008 -0.00021 0.00037 0.00016 2.06909 A25 2.15379 -0.00001 0.00014 -0.00002 0.00012 2.15391 A26 2.15741 -0.00004 0.00002 -0.00027 -0.00025 2.15716 A27 1.97199 0.00004 -0.00016 0.00029 0.00013 1.97212 A28 2.15932 -0.00007 -0.00008 -0.00048 -0.00057 2.15875 A29 2.15421 0.00001 0.00014 0.00006 0.00020 2.15441 A30 1.96961 0.00006 -0.00007 0.00048 0.00040 1.97001 A31 1.68976 -0.00018 0.00009 -0.00108 -0.00100 1.68876 A32 1.86511 -0.00023 0.00003 -0.00129 -0.00126 1.86385 A33 1.94202 0.00021 0.00257 0.00251 0.00508 1.94710 A34 2.04027 0.00015 0.00044 0.00134 0.00177 2.04204 D1 0.91256 -0.00010 -0.00052 0.00045 -0.00007 0.91249 D2 -3.11170 0.00002 0.00056 0.00157 0.00212 -3.10957 D3 -1.09639 -0.00008 -0.00053 0.00076 0.00023 -1.09616 D4 -2.25466 -0.00011 0.00014 -0.00300 -0.00286 -2.25752 D5 0.00426 0.00001 0.00122 -0.00189 -0.00066 0.00360 D6 2.01957 -0.00009 0.00013 -0.00269 -0.00256 2.01701 D7 0.00175 -0.00008 0.00052 -0.00199 -0.00147 0.00028 D8 3.10519 0.00001 0.00046 -0.00228 -0.00181 3.10338 D9 -3.11223 -0.00007 -0.00021 0.00172 0.00152 -3.11071 D10 -0.00879 0.00002 -0.00026 0.00143 0.00117 -0.00761 D11 -0.93088 0.00009 -0.00106 -0.00347 -0.00453 -0.93540 D12 2.21148 0.00007 -0.00162 -0.00669 -0.00831 2.20317 D13 3.08979 -0.00007 -0.00245 -0.00550 -0.00795 3.08184 D14 -0.05104 -0.00009 -0.00301 -0.00872 -0.01173 -0.06277 D15 1.11232 -0.00005 -0.00180 -0.00477 -0.00657 1.10575 D16 -2.02851 -0.00007 -0.00236 -0.00800 -0.01035 -2.03886 D17 0.93299 0.00007 0.00123 -0.00036 0.00087 0.93386 D18 -1.10345 0.00009 0.00160 0.00041 0.00202 -1.10143 D19 3.07267 0.00007 0.00144 0.00057 0.00202 3.07469 D20 0.08134 0.00008 0.00244 0.00688 0.00933 0.09068 D21 -3.05692 0.00012 0.00266 0.01138 0.01404 -3.04288 D22 -3.06104 0.00011 0.00303 0.01023 0.01326 -3.04778 D23 0.08387 0.00014 0.00324 0.01473 0.01797 0.10185 D24 0.00279 0.00001 0.00082 0.00170 0.00252 0.00531 D25 -3.14117 0.00009 0.00038 0.00465 0.00502 -3.13614 D26 -3.13793 -0.00001 0.00018 -0.00198 -0.00180 -3.13973 D27 0.00130 0.00006 -0.00026 0.00097 0.00071 0.00201 D28 0.81411 -0.00017 -0.00234 -0.00745 -0.00980 0.80432 D29 3.05724 0.00017 -0.00152 -0.00077 -0.00229 3.05495 D30 -1.13435 -0.00004 -0.00196 -0.00494 -0.00690 -1.14125 D31 -2.33071 -0.00020 -0.00255 -0.01183 -0.01438 -2.34509 D32 -0.08759 0.00014 -0.00173 -0.00514 -0.00687 -0.09446 D33 2.00401 -0.00008 -0.00217 -0.00932 -0.01148 1.99253 D34 -3.13252 -0.00008 0.00081 -0.00484 -0.00402 -3.13655 D35 -0.00207 0.00010 -0.00068 0.00223 0.00155 -0.00052 D36 0.01271 -0.00004 0.00105 0.00009 0.00113 0.01384 D37 -3.14003 0.00014 -0.00044 0.00715 0.00671 -3.13332 D38 -0.89474 0.00022 0.00064 0.00510 0.00576 -0.88898 D39 2.28226 0.00014 0.00069 0.00540 0.00611 2.28837 D40 3.14016 0.00001 -0.00072 0.00038 -0.00034 3.13982 D41 0.03397 -0.00007 -0.00067 0.00069 0.00001 0.03398 D42 1.03897 0.00016 -0.00100 0.00250 0.00150 1.04046 D43 -2.06722 0.00008 -0.00096 0.00280 0.00185 -2.06537 D44 1.02504 -0.00001 0.00152 -0.00001 0.00151 1.02655 D45 3.02705 0.00009 0.00434 0.00194 0.00627 3.03332 D46 -0.99971 -0.00010 0.00146 -0.00138 0.00008 -0.99963 D47 1.00231 0.00000 0.00428 0.00056 0.00484 1.00715 D48 -3.13007 -0.00016 0.00151 -0.00284 -0.00133 -3.13140 D49 -1.12805 -0.00007 0.00433 -0.00090 0.00343 -1.12462 D50 0.05777 -0.00004 -0.00173 0.00078 -0.00095 0.05682 D51 -1.88133 0.00024 -0.00250 0.00201 -0.00050 -1.88183 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.033313 0.001800 NO RMS Displacement 0.008762 0.001200 NO Predicted change in Energy=-1.595099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265170 -1.882306 0.804741 2 6 0 0.544351 -1.350259 -0.578207 3 6 0 1.447224 -0.121685 -0.451831 4 6 0 0.882683 0.890660 0.476409 5 6 0 -0.371834 0.413104 1.161403 6 6 0 -0.200049 -0.977340 1.681154 7 1 0 2.976989 -0.773251 -1.781804 8 1 0 0.421810 -2.931751 1.005039 9 1 0 0.897682 -2.105981 -1.307160 10 6 0 2.600101 -0.012597 -1.111756 11 6 0 1.402133 2.101970 0.693010 12 1 0 -0.758103 1.117521 1.919984 13 1 0 -0.485723 -1.186358 2.705143 14 1 0 0.977748 2.822131 1.376485 15 16 0 -1.593301 0.240700 -0.255957 16 8 0 -0.693552 -0.880082 -1.159942 17 8 0 -2.797045 -0.361711 0.297349 18 1 0 3.255708 0.844030 -1.033539 19 1 0 2.296400 2.462514 0.204691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507833 0.000000 3 C 2.464957 1.529885 0.000000 4 C 2.859801 2.499681 1.484984 0.000000 5 C 2.408711 2.641039 2.489477 1.507013 0.000000 6 C 1.342942 2.407885 2.827592 2.472477 1.494318 7 H 3.908219 2.774764 2.129213 3.500606 4.613515 8 H 1.079810 2.241160 3.327223 3.886216 3.441275 9 H 2.215903 1.107849 2.229577 3.487291 3.748501 10 C 3.552559 2.510005 1.332864 2.507522 3.765750 11 C 4.144831 3.777522 2.501466 1.335670 2.493716 12 H 3.360032 3.745301 3.467651 2.197169 1.104922 13 H 2.158637 3.445041 3.851792 3.339729 2.225844 14 H 4.792326 4.627904 3.497027 2.133015 2.769665 15 S 3.014324 2.684130 3.068303 2.662575 1.878993 16 O 2.404907 1.446335 2.378972 2.880571 2.676654 17 O 3.456417 3.592875 4.316561 3.891130 2.688602 18 H 4.444716 3.517626 2.131104 2.813070 4.261752 19 H 4.833572 4.268471 2.798250 2.131467 3.497835 6 7 8 9 10 6 C 0.000000 7 H 4.703966 0.000000 8 H 2.159528 4.353683 0.000000 9 H 3.377701 2.514950 2.500922 0.000000 10 C 4.070862 1.081481 4.212746 2.705303 0.000000 11 C 3.609095 4.107526 5.137776 4.686363 3.027161 12 H 2.181034 5.588306 4.315776 4.852529 4.663277 13 H 1.083444 5.682757 2.600071 4.342590 5.046657 14 H 3.989487 5.186378 5.792598 5.612009 4.105978 15 S 2.679025 4.923805 3.964243 3.580075 4.287327 16 O 2.885279 3.724378 3.184418 2.014082 3.406317 17 O 3.006378 6.150749 4.179349 4.389526 5.588975 18 H 4.757016 1.803658 5.142305 3.786518 1.081550 19 H 4.499422 3.857400 5.766519 5.011312 2.819830 11 12 13 14 15 11 C 0.000000 12 H 2.672307 0.000000 13 H 4.292526 2.449188 0.000000 14 H 1.079756 2.492843 4.469347 0.000000 15 S 3.652053 2.490198 3.468622 3.992361 0.000000 16 O 4.088760 3.671584 3.882768 4.788850 1.697908 17 O 4.884605 2.996390 3.437983 5.054745 1.455350 18 H 2.828272 4.990869 5.665556 3.861373 4.947882 19 H 1.080816 3.752496 5.225585 1.800353 4.503158 16 17 18 19 16 O 0.000000 17 O 2.610956 0.000000 18 H 4.311055 6.313549 0.000000 19 H 4.687748 5.824776 2.252326 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 -0.168888 -1.342355 1.358617 2 6 0 0.399723 -1.459737 -0.032951 3 6 0 1.522351 -0.431748 -0.186219 4 6 0 1.072530 0.939709 0.162987 5 6 0 -0.335110 0.968704 0.700385 6 6 0 -0.539030 -0.103389 1.721179 7 1 0 3.037157 -1.781059 -0.832956 8 1 0 -0.271246 -2.232813 1.960777 9 1 0 0.674423 -2.488025 -0.340351 10 6 0 2.748551 -0.768574 -0.585606 11 6 0 1.808603 2.044843 0.018452 12 1 0 -0.656709 1.967420 1.046784 13 1 0 -0.996366 0.162210 2.666776 14 1 0 1.463506 3.033142 0.283115 15 16 0 -1.365973 0.421808 -0.772314 16 8 0 -0.618635 -1.087156 -0.990038 17 8 0 -2.734090 0.277502 -0.297470 18 1 0 3.557840 -0.059627 -0.696039 19 1 0 2.816386 2.042343 -0.372099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6611191 0.9797570 0.8649486 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 351.2025691992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004525 0.000082 -0.001499 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340767912824E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 0.000052972 -0.000193540 -0.000044804 2 6 -0.000146036 -0.000000954 0.000061098 3 6 0.000146936 -0.000020382 -0.000144050 4 6 -0.000246333 0.000004917 0.000074645 5 6 0.000451189 -0.000129572 0.000549085 6 6 -0.000243665 0.000277869 -0.000211562 7 1 -0.000021077 0.000032589 -0.000033527 8 1 -0.000004832 -0.000091221 0.000017329 9 1 0.000033849 -0.000100234 -0.000045497 10 6 0.000216679 -0.000075282 0.000019826 11 6 -0.000004417 0.000322967 -0.000149548 12 1 -0.000017464 0.000061771 -0.000178236 13 1 -0.000057268 -0.000126301 0.000108527 14 1 0.000034673 0.000000112 0.000078791 15 16 0.000364308 0.000342734 -0.000625912 16 8 -0.000075799 0.000115413 0.000091336 17 8 -0.000498686 -0.000422308 0.000397125 18 1 0.000014807 0.000012085 0.000003446 19 1 0.000000163 -0.000010665 0.000031929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625912 RMS 0.000205781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738258 RMS 0.000112088 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.02D-05 DEPred=-1.60D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 1.4270D+00 1.4083D-01 Trust test= 1.27D+00 RLast= 4.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00475 0.01188 0.01208 0.01307 0.01766 Eigenvalues --- 0.01874 0.02038 0.02921 0.02962 0.02970 Eigenvalues --- 0.03201 0.04899 0.05052 0.05152 0.06922 Eigenvalues --- 0.07690 0.08031 0.10569 0.11822 0.12793 Eigenvalues --- 0.14794 0.15936 0.15994 0.16000 0.16000 Eigenvalues --- 0.16018 0.16038 0.17989 0.19650 0.21136 Eigenvalues --- 0.25000 0.25006 0.28453 0.28732 0.31202 Eigenvalues --- 0.32220 0.32649 0.33052 0.34346 0.35177 Eigenvalues --- 0.35766 0.35846 0.35885 0.35943 0.36058 Eigenvalues --- 0.36372 0.40267 0.58489 0.65245 0.68736 Eigenvalues --- 0.95194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.87726185D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34934 -0.32434 -0.02501 Iteration 1 RMS(Cart)= 0.00724674 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00003 -0.00028 -0.00009 -0.00036 2.84903 R2 2.53779 0.00015 0.00004 0.00010 0.00014 2.53793 R3 2.04055 0.00009 -0.00006 0.00014 0.00008 2.04062 R4 2.89106 0.00025 -0.00062 0.00048 -0.00014 2.89092 R5 2.09353 0.00011 -0.00025 0.00025 0.00000 2.09353 R6 2.73318 0.00005 0.00051 0.00033 0.00084 2.73402 R7 2.80621 0.00031 -0.00039 0.00070 0.00031 2.80652 R8 2.51875 0.00018 -0.00023 0.00045 0.00022 2.51897 R9 2.84784 0.00003 -0.00047 0.00005 -0.00042 2.84742 R10 2.52405 0.00029 -0.00027 0.00065 0.00038 2.52443 R11 2.82385 -0.00004 -0.00090 -0.00044 -0.00134 2.82251 R12 2.08800 -0.00008 -0.00068 -0.00026 -0.00094 2.08706 R13 3.55078 0.00022 0.00222 0.00180 0.00402 3.55480 R14 2.04741 0.00014 0.00002 0.00033 0.00035 2.04777 R15 2.04370 -0.00001 -0.00009 -0.00001 -0.00010 2.04360 R16 2.04383 0.00002 -0.00002 0.00008 0.00006 2.04389 R17 2.04044 0.00004 -0.00002 0.00013 0.00011 2.04055 R18 2.04245 -0.00002 -0.00009 -0.00004 -0.00013 2.04232 R19 3.20858 -0.00011 -0.00095 -0.00004 -0.00099 3.20759 R20 2.75021 0.00074 0.00006 0.00118 0.00123 2.75145 A1 2.00967 -0.00007 0.00001 -0.00024 -0.00023 2.00943 A2 2.07854 0.00004 0.00016 0.00020 0.00037 2.07891 A3 2.19459 0.00003 -0.00020 0.00005 -0.00015 2.19443 A4 1.89322 0.00010 -0.00023 -0.00013 -0.00037 1.89285 A5 2.00627 -0.00005 0.00107 -0.00032 0.00075 2.00702 A6 1.90195 -0.00011 -0.00078 -0.00015 -0.00093 1.90102 A7 1.99757 -0.00002 0.00020 -0.00006 0.00014 1.99771 A8 1.85176 0.00004 0.00037 0.00065 0.00102 1.85277 A9 1.80295 0.00003 -0.00076 0.00011 -0.00065 1.80231 A10 1.95491 -0.00008 0.00018 -0.00057 -0.00041 1.95450 A11 2.13565 0.00004 -0.00011 0.00030 0.00019 2.13584 A12 2.19263 0.00003 -0.00006 0.00027 0.00021 2.19284 A13 1.96553 -0.00003 0.00018 -0.00003 0.00013 1.96566 A14 2.17945 0.00003 -0.00022 0.00006 -0.00014 2.17931 A15 2.13817 0.00000 0.00003 -0.00004 0.00000 2.13817 A16 1.93613 0.00015 0.00132 0.00187 0.00317 1.93930 A17 1.98346 -0.00006 0.00027 -0.00034 -0.00008 1.98338 A18 1.80016 0.00002 -0.00172 -0.00018 -0.00191 1.79825 A19 1.97643 0.00007 0.00100 0.00142 0.00242 1.97885 A20 1.82525 -0.00016 -0.00065 -0.00221 -0.00286 1.82240 A21 1.92742 -0.00004 -0.00060 -0.00093 -0.00153 1.92589 A22 2.02624 0.00006 0.00040 0.00035 0.00075 2.02699 A23 2.18724 -0.00013 -0.00043 -0.00084 -0.00127 2.18597 A24 2.06909 0.00006 0.00002 0.00045 0.00047 2.06957 A25 2.15391 0.00001 0.00007 0.00009 0.00015 2.15406 A26 2.15716 0.00000 -0.00009 -0.00001 -0.00010 2.15706 A27 1.97212 -0.00001 0.00002 -0.00008 -0.00006 1.97206 A28 2.15875 0.00001 -0.00021 0.00005 -0.00016 2.15859 A29 2.15441 0.00000 0.00009 0.00003 0.00012 2.15452 A30 1.97001 -0.00001 0.00013 -0.00010 0.00003 1.97005 A31 1.68876 0.00001 -0.00033 -0.00036 -0.00071 1.68806 A32 1.86385 -0.00020 -0.00044 -0.00111 -0.00154 1.86231 A33 1.94710 -0.00002 0.00219 -0.00079 0.00140 1.94850 A34 2.04204 0.00005 0.00069 0.00010 0.00078 2.04282 D1 0.91249 -0.00001 -0.00011 -0.00021 -0.00033 0.91217 D2 -3.10957 0.00001 0.00083 -0.00068 0.00015 -3.10942 D3 -1.09616 -0.00005 -0.00001 -0.00083 -0.00084 -1.09700 D4 -2.25752 -0.00002 -0.00098 0.00006 -0.00092 -2.25843 D5 0.00360 0.00000 -0.00004 -0.00040 -0.00044 0.00316 D6 2.01701 -0.00006 -0.00087 -0.00055 -0.00143 2.01559 D7 0.00028 -0.00004 -0.00043 0.00094 0.00052 0.00080 D8 3.10338 -0.00002 -0.00056 -0.00038 -0.00094 3.10244 D9 -3.11071 -0.00003 0.00050 0.00065 0.00114 -3.10957 D10 -0.00761 -0.00001 0.00037 -0.00068 -0.00031 -0.00793 D11 -0.93540 0.00000 -0.00175 -0.00390 -0.00565 -0.94105 D12 2.20317 0.00000 -0.00316 -0.00472 -0.00788 2.19529 D13 3.08184 0.00000 -0.00317 -0.00330 -0.00647 3.07537 D14 -0.06277 0.00000 -0.00458 -0.00412 -0.00870 -0.07147 D15 1.10575 -0.00006 -0.00258 -0.00380 -0.00639 1.09936 D16 -2.03886 -0.00006 -0.00399 -0.00463 -0.00862 -2.04748 D17 0.93386 0.00007 0.00050 -0.00316 -0.00266 0.93120 D18 -1.10143 -0.00001 0.00096 -0.00327 -0.00230 -1.10373 D19 3.07469 -0.00003 0.00093 -0.00355 -0.00261 3.07208 D20 0.09068 0.00006 0.00365 0.00641 0.01006 0.10074 D21 -3.04288 0.00006 0.00533 0.00653 0.01186 -3.03103 D22 -3.04778 0.00006 0.00512 0.00727 0.01239 -3.03539 D23 0.10185 0.00006 0.00680 0.00738 0.01418 0.11603 D24 0.00531 0.00004 0.00101 0.00216 0.00317 0.00848 D25 -3.13614 0.00000 0.00182 0.00049 0.00230 -3.13384 D26 -3.13973 0.00004 -0.00060 0.00122 0.00062 -3.13911 D27 0.00201 0.00000 0.00021 -0.00045 -0.00025 0.00176 D28 0.80432 -0.00012 -0.00380 -0.00556 -0.00936 0.79496 D29 3.05495 0.00006 -0.00104 -0.00226 -0.00330 3.05164 D30 -1.14125 -0.00001 -0.00272 -0.00368 -0.00641 -1.14765 D31 -2.34509 -0.00012 -0.00543 -0.00567 -0.01111 -2.35620 D32 -0.09446 0.00006 -0.00268 -0.00237 -0.00505 -0.09951 D33 1.99253 0.00000 -0.00436 -0.00380 -0.00815 1.98438 D34 -3.13655 0.00007 -0.00127 0.00283 0.00156 -3.13499 D35 -0.00052 -0.00002 0.00043 -0.00125 -0.00082 -0.00134 D36 0.01384 0.00006 0.00056 0.00296 0.00352 0.01736 D37 -3.13332 -0.00003 0.00227 -0.00112 0.00115 -3.13217 D38 -0.88898 0.00007 0.00211 0.00134 0.00347 -0.88551 D39 2.28837 0.00005 0.00224 0.00260 0.00486 2.29323 D40 3.13982 -0.00004 -0.00023 -0.00100 -0.00124 3.13858 D41 0.03398 -0.00006 -0.00010 0.00026 0.00015 0.03413 D42 1.04046 0.00007 0.00036 0.00080 0.00116 1.04162 D43 -2.06537 0.00005 0.00049 0.00206 0.00255 -2.06283 D44 1.02655 0.00006 0.00077 -0.00235 -0.00159 1.02496 D45 3.03332 -0.00002 0.00289 -0.00365 -0.00076 3.03256 D46 -0.99963 -0.00005 0.00026 -0.00348 -0.00322 -1.00284 D47 1.00715 -0.00013 0.00238 -0.00477 -0.00239 1.00476 D48 -3.13140 -0.00002 -0.00022 -0.00334 -0.00356 -3.13496 D49 -1.12462 -0.00010 0.00189 -0.00463 -0.00274 -1.12736 D50 0.05682 0.00001 -0.00061 0.00458 0.00397 0.06079 D51 -1.88183 0.00023 -0.00058 0.00620 0.00562 -1.87621 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.023683 0.001800 NO RMS Displacement 0.007245 0.001200 NO Predicted change in Energy=-6.783782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263529 -1.883493 0.800315 2 6 0 0.542856 -1.347761 -0.580972 3 6 0 1.448583 -0.121778 -0.450816 4 6 0 0.882605 0.891763 0.475501 5 6 0 -0.368067 0.412070 1.165526 6 6 0 -0.198607 -0.979902 1.679883 7 1 0 2.983153 -0.777725 -1.773316 8 1 0 0.416994 -2.934073 0.997319 9 1 0 0.893507 -2.101464 -1.313298 10 6 0 2.605722 -0.016659 -1.104130 11 6 0 1.397116 2.106660 0.684916 12 1 0 -0.752784 1.115996 1.924627 13 1 0 -0.484505 -1.192768 2.703215 14 1 0 0.972599 2.827092 1.368116 15 16 0 -1.595019 0.242075 -0.250208 16 8 0 -0.695558 -0.873758 -1.159607 17 8 0 -2.795977 -0.363575 0.307317 18 1 0 3.264207 0.837368 -1.021333 19 1 0 2.288038 2.469240 0.192158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507642 0.000000 3 C 2.464411 1.529809 0.000000 4 C 2.861958 2.499407 1.485147 0.000000 5 C 2.408714 2.641409 2.489533 1.506791 0.000000 6 C 1.343014 2.407603 2.826568 2.474406 1.493608 7 H 3.904184 2.775189 2.129361 3.500953 4.613359 8 H 1.079852 2.241256 3.327202 3.889230 3.441117 9 H 2.216245 1.107848 2.229606 3.487024 3.748866 10 C 3.549345 2.510169 1.332982 2.507908 3.765445 11 C 4.149658 3.776938 2.501694 1.335871 2.493691 12 H 3.360641 3.745238 3.467107 2.196529 1.104424 13 H 2.158167 3.444615 3.851202 3.343197 2.225657 14 H 4.797374 4.627421 3.497272 2.133157 2.769614 15 S 3.012613 2.684678 3.071832 2.662211 1.881120 16 O 2.404310 1.446779 2.380168 2.877715 2.677097 17 O 3.451634 3.592421 4.318510 3.890517 2.689404 18 H 4.441346 3.517735 2.131183 2.813450 4.261062 19 H 4.838882 4.267657 2.798478 2.131657 3.497755 6 7 8 9 10 6 C 0.000000 7 H 4.699899 0.000000 8 H 2.159547 4.348727 0.000000 9 H 3.377832 2.516053 2.501850 0.000000 10 C 4.067288 1.081427 4.209267 2.705891 0.000000 11 C 3.614299 4.108296 5.144631 4.685594 3.028184 12 H 2.181696 5.587323 4.316403 4.852472 4.662171 13 H 1.083632 5.677696 2.599024 4.342467 5.042679 14 H 3.995263 5.187063 5.799760 5.611319 4.106825 15 S 2.677395 4.931481 3.961368 3.579819 4.294457 16 O 2.884602 3.730788 3.183551 2.013955 3.411180 17 O 3.001687 6.156208 4.172139 4.388502 5.593826 18 H 4.752906 1.803607 5.138614 3.787110 1.081582 19 H 4.504810 3.858634 5.774503 5.010235 2.821521 11 12 13 14 15 11 C 0.000000 12 H 2.672147 0.000000 13 H 4.301192 2.451237 0.000000 14 H 1.079814 2.492890 4.479388 0.000000 15 S 3.647466 2.490584 3.466226 3.986722 0.000000 16 O 4.082211 3.670817 3.881714 4.782094 1.697386 17 O 4.881258 2.996575 3.430859 5.050527 1.456003 18 H 2.829914 4.989241 5.660967 3.862633 4.955914 19 H 1.080748 3.752242 5.234759 1.800365 4.498232 16 17 18 19 16 O 0.000000 17 O 2.612262 0.000000 18 H 4.315879 6.319289 0.000000 19 H 4.680252 5.821110 2.255764 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 -0.169730 -1.353293 1.346393 2 6 0 0.401825 -1.458652 -0.044725 3 6 0 1.524703 -0.429345 -0.186101 4 6 0 1.071275 0.940108 0.166976 5 6 0 -0.334617 0.963583 0.708582 6 6 0 -0.540150 -0.117240 1.718751 7 1 0 3.045337 -1.774580 -0.828122 8 1 0 -0.274401 -2.248860 1.940601 9 1 0 0.676938 -2.484030 -0.361334 10 6 0 2.754408 -0.763731 -0.577064 11 6 0 1.802734 2.048267 0.020331 12 1 0 -0.657014 1.959527 1.060588 13 1 0 -1.000260 0.139060 2.665781 14 1 0 1.455616 3.034795 0.289163 15 16 0 -1.367433 0.426209 -0.768961 16 8 0 -0.615816 -1.078043 -1.000084 17 8 0 -2.734582 0.275603 -0.291291 18 1 0 3.564315 -0.053879 -0.676968 19 1 0 2.808892 2.049960 -0.374206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6627879 0.9798390 0.8642197 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 351.1992184994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002915 0.000261 -0.000647 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340851296404E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 0.000120668 -0.000211564 -0.000024877 2 6 -0.000276903 0.000011545 -0.000034576 3 6 0.000168196 0.000052075 -0.000182245 4 6 -0.000013410 0.000045363 0.000119842 5 6 0.000002133 0.000054768 -0.000203950 6 6 -0.000121995 0.000075589 0.000072170 7 1 -0.000006809 -0.000003150 -0.000002233 8 1 0.000009025 -0.000066285 0.000005125 9 1 0.000053045 -0.000104053 -0.000015367 10 6 0.000005524 0.000000463 0.000056751 11 6 -0.000018367 0.000038267 -0.000020272 12 1 -0.000022864 0.000070577 0.000078485 13 1 -0.000036011 -0.000054813 0.000091352 14 1 0.000005538 0.000007075 -0.000000375 15 16 0.000173733 0.000095168 -0.000114536 16 8 -0.000007003 0.000157376 0.000082843 17 8 -0.000019302 -0.000163309 0.000096330 18 1 -0.000003031 -0.000001343 0.000011214 19 1 -0.000012166 -0.000003752 -0.000015681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276903 RMS 0.000089674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188869 RMS 0.000052913 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -8.34D-06 DEPred=-6.78D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.4270D+00 1.1744D-01 Trust test= 1.23D+00 RLast= 3.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00379 0.01100 0.01187 0.01300 0.01751 Eigenvalues --- 0.01862 0.02022 0.02915 0.02964 0.02971 Eigenvalues --- 0.03255 0.04920 0.05030 0.05308 0.06977 Eigenvalues --- 0.07786 0.07974 0.10609 0.11862 0.12952 Eigenvalues --- 0.14535 0.15941 0.15983 0.15999 0.16000 Eigenvalues --- 0.16015 0.16043 0.17816 0.20162 0.21203 Eigenvalues --- 0.24999 0.25041 0.28313 0.28591 0.31258 Eigenvalues --- 0.32126 0.32642 0.33050 0.34792 0.35215 Eigenvalues --- 0.35776 0.35822 0.35887 0.35963 0.36062 Eigenvalues --- 0.36229 0.40661 0.58474 0.66175 0.69364 Eigenvalues --- 0.94565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.95272165D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45455 -0.48819 -0.05316 0.08679 Iteration 1 RMS(Cart)= 0.00406790 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84903 0.00009 -0.00002 0.00031 0.00030 2.84933 R2 2.53793 0.00019 0.00017 0.00017 0.00034 2.53827 R3 2.04062 0.00007 0.00015 0.00001 0.00016 2.04078 R4 2.89092 0.00017 0.00004 0.00021 0.00025 2.89117 R5 2.09353 0.00010 0.00020 0.00008 0.00029 2.09382 R6 2.73402 -0.00003 0.00009 -0.00014 -0.00005 2.73397 R7 2.80652 0.00013 0.00011 0.00015 0.00025 2.80678 R8 2.51897 -0.00004 -0.00009 0.00002 -0.00008 2.51889 R9 2.84742 0.00001 -0.00031 0.00024 -0.00007 2.84735 R10 2.52443 0.00002 0.00002 0.00003 0.00005 2.52448 R11 2.82251 0.00015 -0.00013 0.00014 0.00001 2.82252 R12 2.08706 0.00011 -0.00021 0.00032 0.00011 2.08717 R13 3.55480 -0.00009 0.00077 -0.00020 0.00056 3.55537 R14 2.04777 0.00011 0.00024 0.00013 0.00036 2.04813 R15 2.04360 0.00000 -0.00006 0.00003 -0.00002 2.04358 R16 2.04389 0.00000 0.00000 0.00001 0.00000 2.04390 R17 2.04055 0.00000 0.00003 -0.00002 0.00002 2.04057 R18 2.04232 0.00000 -0.00007 0.00003 -0.00005 2.04227 R19 3.20759 -0.00012 0.00030 -0.00068 -0.00038 3.20722 R20 2.75145 0.00012 0.00086 -0.00012 0.00074 2.75219 A1 2.00943 -0.00007 -0.00021 -0.00002 -0.00023 2.00920 A2 2.07891 0.00003 0.00009 0.00006 0.00014 2.07905 A3 2.19443 0.00004 0.00011 -0.00002 0.00008 2.19452 A4 1.89285 0.00006 -0.00004 -0.00024 -0.00028 1.89257 A5 2.00702 -0.00007 -0.00027 -0.00004 -0.00030 2.00672 A6 1.90102 0.00001 0.00006 0.00047 0.00052 1.90155 A7 1.99771 0.00000 -0.00015 0.00016 0.00001 1.99772 A8 1.85277 -0.00005 0.00019 -0.00031 -0.00012 1.85265 A9 1.80231 0.00005 0.00028 -0.00002 0.00025 1.80256 A10 1.95450 -0.00003 -0.00029 -0.00017 -0.00046 1.95404 A11 2.13584 0.00005 0.00015 0.00023 0.00038 2.13622 A12 2.19284 -0.00002 0.00013 -0.00006 0.00007 2.19291 A13 1.96566 -0.00001 0.00007 0.00005 0.00013 1.96579 A14 2.17931 -0.00001 0.00005 -0.00025 -0.00020 2.17911 A15 2.13817 0.00002 -0.00013 0.00018 0.00006 2.13823 A16 1.93930 0.00006 0.00098 0.00026 0.00124 1.94054 A17 1.98338 -0.00001 -0.00048 0.00035 -0.00013 1.98325 A18 1.79825 -0.00002 0.00025 -0.00023 0.00002 1.79828 A19 1.97885 -0.00003 0.00114 -0.00059 0.00056 1.97940 A20 1.82240 -0.00004 -0.00135 -0.00030 -0.00165 1.82075 A21 1.92589 0.00003 -0.00076 0.00051 -0.00026 1.92563 A22 2.02699 -0.00001 0.00012 -0.00003 0.00009 2.02707 A23 2.18597 -0.00003 -0.00047 -0.00002 -0.00048 2.18548 A24 2.06957 0.00004 0.00033 0.00004 0.00037 2.06994 A25 2.15406 0.00000 -0.00001 0.00002 0.00001 2.15407 A26 2.15706 -0.00001 -0.00004 -0.00005 -0.00009 2.15697 A27 1.97206 0.00001 0.00006 0.00003 0.00008 1.97214 A28 2.15859 0.00002 -0.00001 0.00011 0.00009 2.15869 A29 2.15452 -0.00002 -0.00003 -0.00010 -0.00013 2.15439 A30 1.97005 0.00000 0.00004 0.00000 0.00004 1.97009 A31 1.68806 0.00006 -0.00034 0.00018 -0.00016 1.68790 A32 1.86231 -0.00011 -0.00067 -0.00020 -0.00087 1.86144 A33 1.94850 -0.00007 -0.00096 0.00019 -0.00078 1.94772 A34 2.04282 0.00002 0.00005 0.00008 0.00012 2.04295 D1 0.91217 0.00001 0.00014 0.00015 0.00029 0.91246 D2 -3.10942 0.00000 -0.00031 0.00012 -0.00019 -3.10961 D3 -1.09700 0.00003 -0.00009 0.00039 0.00030 -1.09669 D4 -2.25843 -0.00001 -0.00040 0.00042 0.00002 -2.25842 D5 0.00316 -0.00002 -0.00085 0.00039 -0.00046 0.00270 D6 2.01559 0.00001 -0.00064 0.00066 0.00003 2.01561 D7 0.00080 -0.00003 0.00000 0.00025 0.00024 0.00104 D8 3.10244 -0.00003 -0.00062 0.00013 -0.00050 3.10195 D9 -3.10957 0.00000 0.00058 -0.00004 0.00054 -3.10904 D10 -0.00793 0.00000 -0.00004 -0.00016 -0.00020 -0.00813 D11 -0.94105 -0.00004 -0.00183 -0.00114 -0.00296 -0.94402 D12 2.19529 -0.00004 -0.00240 -0.00216 -0.00457 2.19072 D13 3.07537 0.00001 -0.00131 -0.00101 -0.00232 3.07306 D14 -0.07147 0.00000 -0.00188 -0.00204 -0.00392 -0.07540 D15 1.09936 -0.00002 -0.00168 -0.00087 -0.00255 1.09681 D16 -2.04748 -0.00003 -0.00226 -0.00190 -0.00416 -2.05164 D17 0.93120 0.00003 -0.00192 -0.00164 -0.00357 0.92763 D18 -1.10373 -0.00002 -0.00201 -0.00143 -0.00344 -1.10718 D19 3.07208 -0.00002 -0.00205 -0.00146 -0.00352 3.06856 D20 0.10074 0.00000 0.00290 0.00159 0.00448 0.10522 D21 -3.03103 0.00002 0.00344 0.00292 0.00635 -3.02467 D22 -3.03539 0.00001 0.00350 0.00265 0.00615 -3.02924 D23 0.11603 0.00003 0.00404 0.00398 0.00802 0.12405 D24 0.00848 0.00001 0.00090 0.00039 0.00129 0.00977 D25 -3.13384 0.00001 0.00067 0.00096 0.00163 -3.13221 D26 -3.13911 0.00000 0.00024 -0.00079 -0.00054 -3.13965 D27 0.00176 0.00000 0.00001 -0.00021 -0.00021 0.00155 D28 0.79496 -0.00001 -0.00262 -0.00113 -0.00375 0.79120 D29 3.05164 0.00000 -0.00058 -0.00142 -0.00200 3.04964 D30 -1.14765 0.00002 -0.00159 -0.00078 -0.00237 -1.15002 D31 -2.35620 -0.00003 -0.00315 -0.00243 -0.00557 -2.36177 D32 -0.09951 -0.00002 -0.00110 -0.00272 -0.00382 -0.10333 D33 1.98438 0.00000 -0.00211 -0.00207 -0.00419 1.98019 D34 -3.13499 -0.00001 0.00039 -0.00111 -0.00072 -3.13571 D35 -0.00134 0.00000 -0.00005 -0.00002 -0.00006 -0.00140 D36 0.01736 0.00001 0.00098 0.00034 0.00132 0.01868 D37 -3.13217 0.00003 0.00054 0.00144 0.00198 -3.13019 D38 -0.88551 0.00001 0.00102 0.00015 0.00117 -0.88434 D39 2.29323 0.00001 0.00162 0.00026 0.00188 2.29511 D40 3.13858 -0.00001 -0.00015 -0.00005 -0.00021 3.13837 D41 0.03413 -0.00001 0.00044 0.00006 0.00050 0.03463 D42 1.04162 -0.00001 0.00103 -0.00015 0.00088 1.04250 D43 -2.06283 0.00000 0.00163 -0.00004 0.00158 -2.06124 D44 1.02496 0.00002 -0.00162 -0.00098 -0.00260 1.02236 D45 3.03256 -0.00006 -0.00297 -0.00076 -0.00373 3.02882 D46 -1.00284 -0.00002 -0.00228 -0.00106 -0.00333 -1.00617 D47 1.00476 -0.00010 -0.00363 -0.00084 -0.00447 1.00029 D48 -3.13496 0.00002 -0.00242 -0.00045 -0.00286 -3.13782 D49 -1.12736 -0.00006 -0.00377 -0.00023 -0.00400 -1.13136 D50 0.06079 0.00003 0.00280 0.00178 0.00457 0.06537 D51 -1.87621 0.00013 0.00397 0.00186 0.00583 -1.87037 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.013101 0.001800 NO RMS Displacement 0.004067 0.001200 NO Predicted change in Energy=-1.706294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262207 -1.883902 0.797890 2 6 0 0.541396 -1.346004 -0.582753 3 6 0 1.449219 -0.121624 -0.450566 4 6 0 0.882843 0.892362 0.475238 5 6 0 -0.366456 0.412034 1.167226 6 6 0 -0.198251 -0.980948 1.679263 7 1 0 2.986398 -0.780242 -1.768628 8 1 0 0.414150 -2.935142 0.993007 9 1 0 0.890816 -2.099154 -1.316465 10 6 0 2.608618 -0.018758 -1.100137 11 6 0 1.395044 2.108890 0.680984 12 1 0 -0.749967 1.115662 1.927296 13 1 0 -0.484189 -1.195659 2.702402 14 1 0 0.970199 2.830016 1.363260 15 16 0 -1.596240 0.242853 -0.246544 16 8 0 -0.696300 -0.868786 -1.160222 17 8 0 -2.793946 -0.368276 0.313018 18 1 0 3.268893 0.833596 -1.014400 19 1 0 2.283958 2.472392 0.185343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507798 0.000000 3 C 2.464399 1.529942 0.000000 4 C 2.863029 2.499242 1.485282 0.000000 5 C 2.408931 2.641461 2.489722 1.506755 0.000000 6 C 1.343193 2.407708 2.826441 2.475425 1.493611 7 H 3.902088 2.775684 2.129316 3.501069 4.613285 8 H 1.079936 2.241556 3.327335 3.890700 3.441408 9 H 2.216298 1.108000 2.229848 3.487038 3.749069 10 C 3.547803 2.510512 1.332940 2.508036 3.765313 11 C 4.152033 3.776511 2.501706 1.335898 2.493719 12 H 3.361168 3.745366 3.467207 2.196453 1.104482 13 H 2.158230 3.444804 3.851341 3.344977 2.226051 14 H 4.800200 4.627092 3.497371 2.133241 2.769786 15 S 3.011272 2.684584 3.073970 2.662458 1.881419 16 O 2.404870 1.446755 2.380150 2.875772 2.676996 17 O 3.445620 3.589271 4.318373 3.890282 2.689100 18 H 4.439521 3.517984 2.131095 2.813487 4.260630 19 H 4.841487 4.266924 2.798230 2.131586 3.497694 6 7 8 9 10 6 C 0.000000 7 H 4.697896 0.000000 8 H 2.159828 4.345881 0.000000 9 H 3.377993 2.517031 2.501948 0.000000 10 C 4.065635 1.081414 4.207402 2.706601 0.000000 11 C 3.616940 4.108539 5.147987 4.685263 3.028538 12 H 2.182129 5.587015 4.317069 4.852752 4.661797 13 H 1.083824 5.675179 2.599009 4.342607 5.040819 14 H 3.998573 5.187268 5.803734 5.611056 4.107098 15 S 2.675966 4.935995 3.959521 3.579830 4.298592 16 O 2.885014 3.733667 3.184230 2.014238 3.413010 17 O 2.996602 6.157544 4.164501 4.385046 5.595254 18 H 4.750735 1.803645 5.136402 3.787811 1.081583 19 H 4.507629 3.858894 5.778402 5.009522 2.822002 11 12 13 14 15 11 C 0.000000 12 H 2.672241 0.000000 13 H 4.305542 2.452272 0.000000 14 H 1.079822 2.493214 4.484931 0.000000 15 S 3.645571 2.490694 3.464428 3.983904 0.000000 16 O 4.078028 3.670652 3.882229 4.777690 1.697186 17 O 4.880511 2.997635 3.424719 5.049838 1.456395 18 H 2.830550 4.988424 5.658455 3.863024 4.960655 19 H 1.080723 3.752309 5.239544 1.800373 4.495922 16 17 18 19 16 O 0.000000 17 O 2.611717 0.000000 18 H 4.317653 6.321752 0.000000 19 H 4.675036 5.819863 2.257241 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 -0.171866 -1.357574 1.340608 2 6 0 0.401527 -1.457921 -0.050293 3 6 0 1.525742 -0.429058 -0.185580 4 6 0 1.071397 0.939879 0.168882 5 6 0 -0.334185 0.962018 0.711246 6 6 0 -0.541737 -0.122422 1.717122 7 1 0 3.048739 -1.773785 -0.822901 8 1 0 -0.278369 -2.255416 1.931200 9 1 0 0.676338 -2.482501 -0.370259 10 6 0 2.757151 -0.763324 -0.571102 11 6 0 1.801393 2.048838 0.020767 12 1 0 -0.656228 1.957157 1.066023 13 1 0 -1.003381 0.130232 2.664605 14 1 0 1.453714 3.035088 0.289926 15 16 0 -1.368047 0.429166 -0.767584 16 8 0 -0.613891 -1.072444 -1.006031 17 8 0 -2.734014 0.272718 -0.287226 18 1 0 3.567986 -0.053723 -0.665091 19 1 0 2.806644 2.051490 -0.376003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641845 0.9799353 0.8639669 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 351.2097466561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001214 0.000254 -0.000098 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340874376919E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 0.000040813 -0.000004818 -0.000000161 2 6 -0.000130707 -0.000029685 -0.000025397 3 6 0.000065600 -0.000008484 -0.000021677 4 6 -0.000026592 0.000012966 0.000051565 5 6 -0.000087352 0.000039479 -0.000251923 6 6 0.000018028 -0.000073994 0.000046489 7 1 -0.000006178 -0.000001636 -0.000008481 8 1 0.000008773 0.000001436 -0.000006544 9 1 0.000014629 -0.000030372 0.000016773 10 6 0.000001473 -0.000003052 0.000051816 11 6 -0.000054150 0.000008028 -0.000028583 12 1 0.000015078 0.000011720 0.000085513 13 1 0.000000485 0.000004109 0.000008296 14 1 0.000015384 -0.000007273 0.000004419 15 16 -0.000035451 -0.000057497 0.000038582 16 8 -0.000006739 0.000112216 0.000089941 17 8 0.000158785 0.000026828 -0.000045495 18 1 -0.000008138 0.000005007 -0.000007427 19 1 0.000016259 -0.000004979 0.000002295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251923 RMS 0.000056312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159318 RMS 0.000028272 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.31D-06 DEPred=-1.71D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.4270D+00 6.8477D-02 Trust test= 1.35D+00 RLast= 2.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00302 0.01007 0.01188 0.01316 0.01741 Eigenvalues --- 0.01845 0.02020 0.02924 0.02965 0.02973 Eigenvalues --- 0.03333 0.04941 0.05105 0.05643 0.06872 Eigenvalues --- 0.07908 0.08104 0.10842 0.11914 0.12892 Eigenvalues --- 0.14598 0.15958 0.15970 0.15998 0.16000 Eigenvalues --- 0.16008 0.16043 0.17766 0.19840 0.21202 Eigenvalues --- 0.24983 0.25032 0.28236 0.28654 0.31434 Eigenvalues --- 0.31858 0.32672 0.33031 0.33619 0.35246 Eigenvalues --- 0.35755 0.35865 0.35886 0.35957 0.36071 Eigenvalues --- 0.36293 0.40117 0.58475 0.65324 0.68348 Eigenvalues --- 0.99217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.78685036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29584 -0.28931 -0.05629 0.05110 -0.00134 Iteration 1 RMS(Cart)= 0.00180036 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84933 -0.00002 0.00012 -0.00017 -0.00005 2.84928 R2 2.53827 -0.00001 0.00009 -0.00004 0.00005 2.53832 R3 2.04078 0.00000 0.00005 -0.00004 0.00001 2.04080 R4 2.89117 0.00003 0.00016 -0.00008 0.00008 2.89125 R5 2.09382 0.00001 0.00011 -0.00003 0.00009 2.09390 R6 2.73397 -0.00003 -0.00007 0.00002 -0.00004 2.73393 R7 2.80678 0.00001 0.00014 -0.00005 0.00009 2.80686 R8 2.51889 -0.00003 0.00002 -0.00012 -0.00009 2.51880 R9 2.84735 -0.00005 0.00005 -0.00023 -0.00018 2.84718 R10 2.52448 -0.00002 0.00007 -0.00011 -0.00005 2.52443 R11 2.82252 0.00008 0.00010 0.00017 0.00027 2.82279 R12 2.08717 0.00006 0.00011 0.00005 0.00016 2.08733 R13 3.55537 -0.00009 -0.00007 -0.00024 -0.00031 3.55505 R14 2.04813 0.00001 0.00010 -0.00002 0.00008 2.04821 R15 2.04358 0.00000 0.00001 -0.00001 0.00000 2.04358 R16 2.04390 0.00000 0.00001 -0.00001 -0.00001 2.04389 R17 2.04057 -0.00001 0.00001 -0.00004 -0.00003 2.04054 R18 2.04227 0.00001 0.00000 0.00002 0.00002 2.04229 R19 3.20722 -0.00009 -0.00002 -0.00029 -0.00031 3.20691 R20 2.75219 -0.00016 0.00020 -0.00012 0.00008 2.75226 A1 2.00920 -0.00001 -0.00007 -0.00006 -0.00013 2.00907 A2 2.07905 0.00000 0.00002 -0.00001 0.00002 2.07907 A3 2.19452 0.00001 0.00004 0.00008 0.00012 2.19464 A4 1.89257 0.00000 -0.00006 -0.00043 -0.00048 1.89209 A5 2.00672 -0.00003 -0.00021 -0.00004 -0.00024 2.00648 A6 1.90155 0.00002 0.00024 0.00028 0.00051 1.90206 A7 1.99772 0.00001 -0.00001 0.00010 0.00008 1.99780 A8 1.85265 -0.00003 -0.00007 -0.00002 -0.00009 1.85256 A9 1.80256 0.00003 0.00015 0.00017 0.00032 1.80287 A10 1.95404 -0.00001 -0.00016 -0.00008 -0.00024 1.95380 A11 2.13622 0.00002 0.00013 0.00009 0.00022 2.13644 A12 2.19291 -0.00001 0.00003 -0.00001 0.00002 2.19293 A13 1.96579 0.00000 0.00001 0.00000 0.00001 1.96580 A14 2.17911 -0.00001 -0.00004 -0.00004 -0.00008 2.17903 A15 2.13823 0.00001 0.00002 0.00005 0.00007 2.13829 A16 1.94054 0.00000 0.00022 0.00003 0.00025 1.94079 A17 1.98325 0.00000 -0.00005 -0.00008 -0.00013 1.98313 A18 1.79828 0.00000 0.00018 -0.00014 0.00004 1.79832 A19 1.97940 -0.00003 0.00003 -0.00027 -0.00024 1.97917 A20 1.82075 0.00002 -0.00041 0.00016 -0.00025 1.82049 A21 1.92563 0.00002 0.00001 0.00035 0.00036 1.92599 A22 2.02707 -0.00001 -0.00002 0.00002 0.00000 2.02707 A23 2.18548 0.00001 -0.00009 0.00003 -0.00007 2.18542 A24 2.06994 0.00000 0.00010 -0.00004 0.00006 2.07000 A25 2.15407 0.00000 0.00000 -0.00003 -0.00003 2.15404 A26 2.15697 0.00000 -0.00001 -0.00001 -0.00003 2.15694 A27 1.97214 0.00000 0.00002 0.00004 0.00005 1.97220 A28 2.15869 0.00001 0.00005 0.00002 0.00007 2.15876 A29 2.15439 -0.00001 -0.00005 -0.00005 -0.00009 2.15430 A30 1.97009 0.00000 -0.00001 0.00002 0.00001 1.97010 A31 1.68790 0.00001 0.00000 -0.00023 -0.00023 1.68767 A32 1.86144 -0.00003 -0.00020 -0.00003 -0.00024 1.86120 A33 1.94772 -0.00003 -0.00045 0.00015 -0.00031 1.94742 A34 2.04295 0.00002 -0.00004 0.00033 0.00029 2.04323 D1 0.91246 0.00002 0.00008 0.00027 0.00035 0.91281 D2 -3.10961 0.00000 -0.00016 0.00000 -0.00015 -3.10976 D3 -1.09669 0.00004 0.00007 0.00038 0.00045 -1.09625 D4 -2.25842 0.00001 0.00014 0.00045 0.00059 -2.25783 D5 0.00270 -0.00001 -0.00010 0.00018 0.00008 0.00278 D6 2.01561 0.00003 0.00013 0.00055 0.00068 2.01629 D7 0.00104 0.00000 0.00015 0.00024 0.00040 0.00143 D8 3.10195 -0.00001 -0.00006 0.00023 0.00017 3.10212 D9 -3.10904 0.00001 0.00009 0.00006 0.00014 -3.10889 D10 -0.00813 0.00000 -0.00012 0.00004 -0.00008 -0.00821 D11 -0.94402 -0.00003 -0.00070 -0.00137 -0.00207 -0.94608 D12 2.19072 -0.00003 -0.00100 -0.00128 -0.00228 2.18843 D13 3.07306 0.00000 -0.00035 -0.00103 -0.00138 3.07167 D14 -0.07540 0.00001 -0.00066 -0.00094 -0.00160 -0.07700 D15 1.09681 -0.00002 -0.00049 -0.00127 -0.00175 1.09506 D16 -2.05164 -0.00001 -0.00079 -0.00118 -0.00197 -2.05361 D17 0.92763 0.00000 -0.00111 -0.00079 -0.00189 0.92574 D18 -1.10718 0.00000 -0.00112 -0.00041 -0.00154 -1.10871 D19 3.06856 -0.00001 -0.00115 -0.00060 -0.00174 3.06682 D20 0.10522 0.00000 0.00095 0.00160 0.00255 0.10777 D21 -3.02467 0.00000 0.00128 0.00154 0.00282 -3.02185 D22 -3.02924 0.00000 0.00127 0.00151 0.00277 -3.02647 D23 0.12405 0.00000 0.00160 0.00145 0.00304 0.12709 D24 0.00977 0.00001 0.00028 0.00024 0.00053 0.01030 D25 -3.13221 -0.00001 0.00025 -0.00031 -0.00006 -3.13227 D26 -3.13965 0.00001 -0.00007 0.00034 0.00028 -3.13937 D27 0.00155 -0.00001 -0.00010 -0.00021 -0.00031 0.00124 D28 0.79120 0.00001 -0.00070 -0.00106 -0.00176 0.78944 D29 3.04964 -0.00003 -0.00051 -0.00147 -0.00198 3.04766 D30 -1.15002 -0.00001 -0.00042 -0.00117 -0.00159 -1.15161 D31 -2.36177 0.00001 -0.00103 -0.00100 -0.00203 -2.36380 D32 -0.10333 -0.00003 -0.00084 -0.00141 -0.00224 -0.10558 D33 1.98019 -0.00001 -0.00074 -0.00112 -0.00185 1.97834 D34 -3.13571 0.00001 0.00000 0.00042 0.00043 -3.13529 D35 -0.00140 -0.00001 -0.00011 -0.00023 -0.00034 -0.00174 D36 0.01868 0.00001 0.00037 0.00036 0.00073 0.01941 D37 -3.13019 -0.00001 0.00026 -0.00030 -0.00004 -3.13023 D38 -0.88434 -0.00002 0.00009 -0.00003 0.00006 -0.88428 D39 2.29511 -0.00002 0.00029 -0.00001 0.00028 2.29538 D40 3.13837 0.00001 -0.00006 0.00028 0.00022 3.13859 D41 0.03463 0.00001 0.00014 0.00030 0.00044 0.03507 D42 1.04250 -0.00002 0.00018 -0.00010 0.00009 1.04258 D43 -2.06124 -0.00001 0.00038 -0.00008 0.00030 -2.06094 D44 1.02236 0.00002 -0.00084 -0.00029 -0.00113 1.02124 D45 3.02882 -0.00002 -0.00138 -0.00022 -0.00161 3.02722 D46 -1.00617 0.00001 -0.00100 -0.00032 -0.00132 -1.00749 D47 1.00029 -0.00003 -0.00154 -0.00026 -0.00180 0.99848 D48 -3.13782 0.00002 -0.00079 -0.00028 -0.00107 -3.13889 D49 -1.13136 -0.00002 -0.00134 -0.00022 -0.00156 -1.13292 D50 0.06537 0.00001 0.00141 0.00080 0.00221 0.06757 D51 -1.87037 0.00005 0.00177 0.00090 0.00267 -1.86771 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005873 0.001800 NO RMS Displacement 0.001800 0.001200 NO Predicted change in Energy=-3.777314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261801 -1.884033 0.796722 2 6 0 0.540541 -1.345234 -0.583632 3 6 0 1.449449 -0.121734 -0.450279 4 6 0 0.882585 0.892662 0.474850 5 6 0 -0.366043 0.412029 1.167635 6 6 0 -0.197787 -0.981383 1.678904 7 1 0 2.987844 -0.781545 -1.766227 8 1 0 0.413551 -2.935455 0.991047 9 1 0 0.889378 -2.098190 -1.317889 10 6 0 2.609913 -0.019898 -1.098007 11 6 0 1.393822 2.109826 0.679066 12 1 0 -0.748638 1.115282 1.928638 13 1 0 -0.483199 -1.196648 2.702120 14 1 0 0.968998 2.831182 1.361089 15 16 0 -1.596954 0.243420 -0.245001 16 8 0 -0.696736 -0.866257 -1.160486 17 8 0 -2.793210 -0.370048 0.315210 18 1 0 3.270739 0.831926 -1.011292 19 1 0 2.282336 2.473406 0.182745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507773 0.000000 3 C 2.463984 1.529984 0.000000 4 C 2.863391 2.499111 1.485327 0.000000 5 C 2.409079 2.641364 2.489690 1.506662 0.000000 6 C 1.343221 2.407610 2.825917 2.475681 1.493755 7 H 3.900705 2.775891 2.129256 3.501073 4.613103 8 H 1.079944 2.241550 3.326791 3.891135 3.441598 9 H 2.216145 1.108045 2.229979 3.486998 3.749014 10 C 3.546636 2.510657 1.332891 2.508048 3.765104 11 C 4.152858 3.776234 2.501675 1.335873 2.493660 12 H 3.361267 3.745347 3.467137 2.196349 1.104568 13 H 2.158255 3.444748 3.850739 3.345342 2.226255 14 H 4.801238 4.626874 3.497370 2.133248 2.769848 15 S 3.011015 2.684656 3.075069 2.662295 1.881253 16 O 2.405270 1.446732 2.380087 2.874434 2.676475 17 O 3.443413 3.587868 4.318308 3.889908 2.688757 18 H 4.438362 3.518082 2.131033 2.813465 4.260307 19 H 4.842190 4.266521 2.798066 2.131521 3.497598 6 7 8 9 10 6 C 0.000000 7 H 4.696500 0.000000 8 H 2.159925 4.343832 0.000000 9 H 3.377862 2.517563 2.501722 0.000000 10 C 4.064341 1.081414 4.205785 2.707007 0.000000 11 C 3.617799 4.108576 5.149090 4.685050 3.028629 12 H 2.182158 5.586706 4.317202 4.852776 4.661446 13 H 1.083868 5.673322 2.599112 4.342490 5.039152 14 H 3.999756 5.187258 5.805132 5.610880 4.107117 15 S 2.675673 4.938123 3.959191 3.579955 4.300545 16 O 2.885193 3.735001 3.184873 2.014496 3.413818 17 O 2.994932 6.158108 4.161897 4.383485 5.595849 18 H 4.749307 1.803675 5.134788 3.788200 1.081579 19 H 4.508334 3.858878 5.779403 5.009164 2.822091 11 12 13 14 15 11 C 0.000000 12 H 2.672205 0.000000 13 H 4.306823 2.452296 0.000000 14 H 1.079807 2.493330 4.486720 0.000000 15 S 3.644464 2.490881 3.464068 3.982480 0.000000 16 O 4.075715 3.670405 3.882587 4.775359 1.697023 17 O 4.879898 2.998271 3.422975 5.049350 1.456436 18 H 2.830753 4.987872 5.656553 3.863060 4.962659 19 H 1.080732 3.752259 5.240681 1.800376 4.494963 16 17 18 19 16 O 0.000000 17 O 2.611341 0.000000 18 H 4.318210 6.322643 0.000000 19 H 4.672524 5.819273 2.257681 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 -0.172011 -1.359970 1.337706 2 6 0 0.401534 -1.457563 -0.053300 3 6 0 1.526196 -0.428723 -0.185477 4 6 0 1.071069 0.939855 0.169559 5 6 0 -0.334202 0.960912 0.712515 6 6 0 -0.541676 -0.125441 1.716556 7 1 0 3.050391 -1.772710 -0.821292 8 1 0 -0.278548 -2.258970 1.926544 9 1 0 0.676282 -2.481651 -0.375048 10 6 0 2.758369 -0.762559 -0.568755 11 6 0 1.800205 2.049305 0.021106 12 1 0 -0.655954 1.955446 1.069514 13 1 0 -1.003290 0.125447 2.664573 14 1 0 1.452271 3.035251 0.290986 15 16 0 -1.368605 0.430594 -0.766635 16 8 0 -0.613015 -1.069502 -1.008880 17 8 0 -2.733858 0.271129 -0.285116 18 1 0 3.569315 -0.052795 -0.660500 19 1 0 2.805291 2.052557 -0.376099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648692 0.9800251 0.8638995 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 351.2208841378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000684 0.000029 -0.000130 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879299075E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.000006500 0.000037532 0.000034732 2 6 -0.000042575 -0.000033525 -0.000040288 3 6 -0.000008026 0.000007351 -0.000016463 4 6 0.000018621 -0.000022136 0.000031814 5 6 -0.000102565 -0.000006089 -0.000127270 6 6 0.000020491 -0.000062435 0.000028284 7 1 0.000005766 -0.000006735 0.000003289 8 1 0.000003841 0.000011136 -0.000000880 9 1 -0.000012472 0.000008204 0.000007202 10 6 0.000012040 0.000011357 -0.000007652 11 6 0.000000469 0.000013306 0.000012950 12 1 0.000012600 -0.000010442 0.000049850 13 1 0.000008428 0.000022102 -0.000016094 14 1 -0.000000214 0.000004013 -0.000009191 15 16 -0.000074632 -0.000077864 0.000063067 16 8 0.000017557 0.000039993 0.000053736 17 8 0.000137627 0.000060478 -0.000061067 18 1 0.000003870 -0.000002348 0.000002444 19 1 0.000005673 0.000006101 -0.000008461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137627 RMS 0.000040411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162005 RMS 0.000020593 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -4.92D-07 DEPred=-3.78D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.06D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.01027 0.01188 0.01320 0.01737 Eigenvalues --- 0.01853 0.02043 0.02923 0.02963 0.02978 Eigenvalues --- 0.03566 0.04692 0.05157 0.05260 0.06750 Eigenvalues --- 0.07630 0.08020 0.10570 0.11941 0.12591 Eigenvalues --- 0.14643 0.15906 0.15997 0.16000 0.16001 Eigenvalues --- 0.16034 0.16071 0.17956 0.19600 0.21231 Eigenvalues --- 0.24918 0.25017 0.28229 0.28712 0.30875 Eigenvalues --- 0.31443 0.32774 0.32916 0.33138 0.35566 Eigenvalues --- 0.35767 0.35869 0.35891 0.35971 0.36116 Eigenvalues --- 0.36292 0.40294 0.58472 0.67328 0.69135 Eigenvalues --- 0.97311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.78564210D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33237 -0.24313 -0.19602 0.12230 -0.01552 Iteration 1 RMS(Cart)= 0.00088073 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84928 0.00001 0.00004 0.00003 0.00007 2.84935 R2 2.53832 -0.00004 0.00004 -0.00007 -0.00003 2.53829 R3 2.04080 -0.00001 0.00001 -0.00003 -0.00002 2.04078 R4 2.89125 0.00001 0.00004 0.00008 0.00012 2.89137 R5 2.09390 -0.00001 0.00005 -0.00006 -0.00002 2.09388 R6 2.73393 -0.00004 -0.00009 -0.00001 -0.00010 2.73383 R7 2.80686 0.00000 0.00000 0.00012 0.00012 2.80698 R8 2.51880 0.00002 -0.00007 0.00009 0.00002 2.51882 R9 2.84718 0.00001 -0.00004 0.00011 0.00006 2.84724 R10 2.52443 0.00002 -0.00007 0.00011 0.00004 2.52448 R11 2.82279 0.00001 0.00020 -0.00004 0.00016 2.82295 R12 2.08733 0.00002 0.00014 -0.00001 0.00013 2.08746 R13 3.55505 -0.00005 -0.00040 -0.00002 -0.00041 3.55464 R14 2.04821 -0.00002 0.00002 -0.00006 -0.00004 2.04818 R15 2.04358 0.00000 0.00000 0.00001 0.00001 2.04359 R16 2.04389 0.00000 -0.00001 0.00001 0.00000 2.04389 R17 2.04054 0.00000 -0.00002 0.00000 -0.00002 2.04052 R18 2.04229 0.00001 0.00001 0.00003 0.00004 2.04233 R19 3.20691 -0.00004 -0.00006 -0.00017 -0.00024 3.20667 R20 2.75226 -0.00016 -0.00003 -0.00013 -0.00016 2.75210 A1 2.00907 0.00001 -0.00004 0.00003 -0.00001 2.00906 A2 2.07907 -0.00001 -0.00001 0.00000 -0.00001 2.07905 A3 2.19464 0.00000 0.00006 -0.00003 0.00003 2.19466 A4 1.89209 0.00000 -0.00015 -0.00014 -0.00030 1.89179 A5 2.00648 0.00000 -0.00015 0.00011 -0.00004 2.00644 A6 1.90206 0.00000 0.00029 0.00002 0.00031 1.90237 A7 1.99780 0.00000 0.00002 0.00009 0.00011 1.99791 A8 1.85256 -0.00001 -0.00014 0.00003 -0.00011 1.85245 A9 1.80287 0.00001 0.00017 -0.00010 0.00007 1.80294 A10 1.95380 -0.00001 -0.00007 -0.00008 -0.00015 1.95365 A11 2.13644 0.00001 0.00008 0.00004 0.00012 2.13656 A12 2.19293 0.00000 -0.00001 0.00004 0.00002 2.19295 A13 1.96580 0.00000 0.00001 -0.00002 -0.00001 1.96579 A14 2.17903 -0.00001 -0.00004 -0.00001 -0.00005 2.17898 A15 2.13829 0.00001 0.00003 0.00003 0.00006 2.13835 A16 1.94079 -0.00001 -0.00009 0.00002 -0.00007 1.94072 A17 1.98313 0.00000 -0.00004 0.00000 -0.00004 1.98309 A18 1.79832 0.00000 0.00016 -0.00006 0.00009 1.79841 A19 1.97917 -0.00002 -0.00024 -0.00021 -0.00045 1.97871 A20 1.82049 0.00002 0.00004 0.00010 0.00014 1.82063 A21 1.92599 0.00002 0.00023 0.00019 0.00042 1.92641 A22 2.02707 -0.00001 -0.00006 -0.00001 -0.00006 2.02701 A23 2.18542 0.00002 0.00005 0.00009 0.00014 2.18556 A24 2.07000 -0.00001 0.00000 -0.00008 -0.00007 2.06992 A25 2.15404 0.00000 -0.00002 0.00001 -0.00002 2.15403 A26 2.15694 0.00000 -0.00001 0.00002 0.00001 2.15695 A27 1.97220 0.00000 0.00003 -0.00003 0.00000 1.97220 A28 2.15876 0.00001 0.00004 0.00002 0.00007 2.15883 A29 2.15430 0.00000 -0.00005 0.00001 -0.00004 2.15426 A30 1.97010 0.00000 0.00001 -0.00003 -0.00002 1.97007 A31 1.68767 0.00000 -0.00003 -0.00009 -0.00013 1.68754 A32 1.86120 -0.00001 -0.00001 0.00000 -0.00001 1.86119 A33 1.94742 -0.00001 -0.00024 0.00018 -0.00006 1.94736 A34 2.04323 0.00001 0.00005 0.00018 0.00023 2.04346 D1 0.91281 0.00001 0.00018 0.00011 0.00029 0.91310 D2 -3.10976 0.00001 -0.00005 0.00020 0.00015 -3.10961 D3 -1.09625 0.00002 0.00027 0.00015 0.00042 -1.09583 D4 -2.25783 0.00001 0.00025 0.00027 0.00052 -2.25731 D5 0.00278 0.00000 0.00002 0.00036 0.00038 0.00316 D6 2.01629 0.00001 0.00034 0.00031 0.00065 2.01694 D7 0.00143 0.00000 0.00008 0.00009 0.00017 0.00160 D8 3.10212 0.00000 0.00008 0.00019 0.00028 3.10239 D9 -3.10889 0.00001 0.00000 -0.00008 -0.00008 -3.10897 D10 -0.00821 0.00000 0.00001 0.00002 0.00003 -0.00818 D11 -0.94608 0.00000 -0.00042 -0.00038 -0.00080 -0.94688 D12 2.18843 -0.00001 -0.00045 -0.00081 -0.00126 2.18717 D13 3.07167 0.00000 -0.00010 -0.00048 -0.00058 3.07109 D14 -0.07700 -0.00001 -0.00013 -0.00091 -0.00104 -0.07804 D15 1.09506 0.00000 -0.00023 -0.00042 -0.00065 1.09441 D16 -2.05361 -0.00001 -0.00027 -0.00084 -0.00111 -2.05472 D17 0.92574 -0.00001 -0.00065 -0.00024 -0.00089 0.92485 D18 -1.10871 -0.00001 -0.00054 -0.00010 -0.00064 -1.10935 D19 3.06682 -0.00001 -0.00058 -0.00016 -0.00074 3.06608 D20 0.10777 -0.00001 0.00032 0.00048 0.00080 0.10857 D21 -3.02185 0.00000 0.00046 0.00085 0.00130 -3.02055 D22 -3.02647 0.00000 0.00035 0.00092 0.00128 -3.02520 D23 0.12709 0.00000 0.00049 0.00129 0.00178 0.12887 D24 0.01030 0.00000 -0.00001 0.00010 0.00009 0.01038 D25 -3.13227 0.00001 -0.00004 0.00045 0.00041 -3.13186 D26 -3.13937 -0.00001 -0.00005 -0.00039 -0.00044 -3.13981 D27 0.00124 0.00000 -0.00008 -0.00004 -0.00012 0.00113 D28 0.78944 0.00002 -0.00007 -0.00028 -0.00035 0.78909 D29 3.04766 -0.00002 -0.00052 -0.00056 -0.00108 3.04659 D30 -1.15161 0.00000 -0.00016 -0.00036 -0.00053 -1.15214 D31 -2.36380 0.00001 -0.00021 -0.00063 -0.00084 -2.36464 D32 -0.10558 -0.00002 -0.00065 -0.00091 -0.00157 -0.10715 D33 1.97834 -0.00001 -0.00030 -0.00072 -0.00102 1.97732 D34 -3.13529 -0.00001 -0.00015 -0.00026 -0.00042 -3.13570 D35 -0.00174 0.00000 -0.00001 -0.00011 -0.00012 -0.00185 D36 0.01941 0.00000 0.00000 0.00014 0.00014 0.01955 D37 -3.13023 0.00001 0.00015 0.00029 0.00044 -3.12979 D38 -0.88428 -0.00002 -0.00016 -0.00005 -0.00021 -0.88449 D39 2.29538 -0.00001 -0.00016 -0.00015 -0.00032 2.29507 D40 3.13859 0.00000 0.00018 0.00011 0.00030 3.13889 D41 0.03507 0.00001 0.00017 0.00002 0.00019 0.03526 D42 1.04258 -0.00001 0.00001 -0.00007 -0.00006 1.04252 D43 -2.06094 -0.00001 0.00000 -0.00017 -0.00017 -2.06111 D44 1.02124 0.00001 -0.00041 -0.00001 -0.00043 1.02081 D45 3.02722 -0.00001 -0.00069 0.00015 -0.00054 3.02667 D46 -1.00749 0.00001 -0.00039 -0.00005 -0.00044 -1.00794 D47 0.99848 -0.00001 -0.00067 0.00011 -0.00056 0.99793 D48 -3.13889 0.00002 -0.00025 0.00004 -0.00021 -3.13910 D49 -1.13292 0.00000 -0.00053 0.00021 -0.00032 -1.13324 D50 0.06757 0.00000 0.00070 0.00015 0.00085 0.06843 D51 -1.86771 0.00001 0.00080 0.00014 0.00094 -1.86677 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003019 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-1.263422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261719 -1.884074 0.796210 2 6 0 0.540054 -1.344904 -0.584123 3 6 0 1.449468 -0.121754 -0.450302 4 6 0 0.882482 0.892713 0.474772 5 6 0 -0.366020 0.411926 1.167751 6 6 0 -0.197512 -0.981638 1.678769 7 1 0 2.988639 -0.782287 -1.764990 8 1 0 0.413669 -2.935513 0.990240 9 1 0 0.888453 -2.097735 -1.318702 10 6 0 2.610501 -0.020435 -1.097109 11 6 0 1.393259 2.110208 0.678314 12 1 0 -0.748063 1.114792 1.929488 13 1 0 -0.482411 -1.196959 2.702094 14 1 0 0.968256 2.831792 1.359968 15 16 0 -1.597284 0.243766 -0.244339 16 8 0 -0.697017 -0.865066 -1.160566 17 8 0 -2.793016 -0.370456 0.315935 18 1 0 3.271755 0.830985 -1.009694 19 1 0 2.281457 2.473947 0.181499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507811 0.000000 3 C 2.463800 1.530045 0.000000 4 C 2.863427 2.499088 1.485388 0.000000 5 C 2.409090 2.641303 2.489761 1.506696 0.000000 6 C 1.343203 2.407622 2.825754 2.475719 1.493839 7 H 3.899971 2.776068 2.129261 3.501151 4.613117 8 H 1.079935 2.241568 3.326452 3.891119 3.441623 9 H 2.216145 1.108036 2.230102 3.487028 3.748940 10 C 3.546067 2.510802 1.332900 2.508127 3.765130 11 C 4.153140 3.776175 2.501717 1.335895 2.493747 12 H 3.361127 3.745342 3.467216 2.196405 1.104636 13 H 2.158298 3.444785 3.850432 3.345239 2.226267 14 H 4.801710 4.626839 3.497439 2.133297 2.770017 15 S 3.011036 2.684686 3.075504 2.662234 1.881034 16 O 2.405520 1.446678 2.379997 2.873836 2.676066 17 O 3.442834 3.587340 4.318292 3.889744 2.688498 18 H 4.437697 3.518209 2.131047 2.813552 4.260315 19 H 4.842475 4.266413 2.798043 2.131535 3.497679 6 7 8 9 10 6 C 0.000000 7 H 4.695825 0.000000 8 H 2.159917 4.342596 0.000000 9 H 3.377843 2.518006 2.501701 0.000000 10 C 4.063785 1.081421 4.204852 2.707347 0.000000 11 C 3.618145 4.108710 5.149388 4.685049 3.028769 12 H 2.181969 5.586682 4.317034 4.852757 4.661436 13 H 1.083848 5.672299 2.599226 4.342519 5.038280 14 H 4.000362 5.187377 5.805693 5.610872 4.107237 15 S 2.675691 4.939216 3.959284 3.579912 4.301450 16 O 2.885294 3.735805 3.185333 2.014497 3.414250 17 O 2.994579 6.158521 4.161373 4.382778 5.596177 18 H 4.748605 1.803684 5.133703 3.788537 1.081579 19 H 4.508677 3.859014 5.779702 5.009126 2.822242 11 12 13 14 15 11 C 0.000000 12 H 2.672368 0.000000 13 H 4.307108 2.451874 0.000000 14 H 1.079798 2.493631 4.487379 0.000000 15 S 3.643932 2.491061 3.464116 3.981668 0.000000 16 O 4.074676 3.670269 3.882829 4.774200 1.696897 17 O 4.879540 2.998558 3.422830 5.048918 1.456348 18 H 2.830994 4.987812 5.655413 3.863241 4.963681 19 H 1.080753 3.752434 5.240984 1.800372 4.494405 16 17 18 19 16 O 0.000000 17 O 2.611112 0.000000 18 H 4.318622 6.323148 0.000000 19 H 4.671344 5.818847 2.258086 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 -0.171705 -1.361118 1.336451 2 6 0 0.401613 -1.457418 -0.054781 3 6 0 1.526392 -0.428452 -0.185690 4 6 0 1.070834 0.939888 0.169966 5 6 0 -0.334404 0.960242 0.713127 6 6 0 -0.541426 -0.126977 1.716447 7 1 0 3.051350 -1.772011 -0.820597 8 1 0 -0.277829 -2.260622 1.924575 9 1 0 0.676261 -2.481217 -0.377502 10 6 0 2.758973 -0.761982 -0.567952 11 6 0 1.799438 2.049688 0.021320 12 1 0 -0.656052 1.954365 1.071572 13 1 0 -1.002671 0.123205 2.664807 14 1 0 1.451189 3.035496 0.291264 15 16 0 -1.368934 0.431160 -0.766099 16 8 0 -0.612654 -1.068162 -1.010093 17 8 0 -2.733837 0.270380 -0.284289 18 1 0 3.569989 -0.052133 -0.658403 19 1 0 2.804338 2.053387 -0.376409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651121 0.9800491 0.8638703 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 351.2245931235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 -0.000015 -0.000100 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880818721E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000013867 0.000034441 0.000012211 2 6 0.000005000 -0.000003591 -0.000019344 3 6 -0.000003126 0.000003522 0.000016917 4 6 0.000014046 0.000001067 -0.000011529 5 6 -0.000030124 -0.000008149 -0.000021789 6 6 0.000015749 -0.000030426 0.000002018 7 1 -0.000002000 0.000001923 -0.000002406 8 1 0.000001022 0.000006805 -0.000001696 9 1 -0.000010953 0.000015284 0.000003423 10 6 -0.000005173 -0.000003711 0.000013927 11 6 -0.000011467 -0.000014613 -0.000006983 12 1 0.000007162 -0.000006540 0.000003982 13 1 0.000004558 0.000013104 -0.000014113 14 1 0.000001818 -0.000002623 -0.000000603 15 16 -0.000044721 -0.000026830 0.000039103 16 8 0.000016806 -0.000010173 0.000016978 17 8 0.000055399 0.000031974 -0.000029356 18 1 -0.000002569 -0.000000023 -0.000002922 19 1 0.000002441 -0.000001441 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055399 RMS 0.000017106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070264 RMS 0.000009815 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.52D-07 DEPred=-1.26D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.11D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00250 0.01032 0.01188 0.01280 0.01741 Eigenvalues --- 0.01900 0.02047 0.02901 0.02964 0.02987 Eigenvalues --- 0.03758 0.04112 0.05090 0.05287 0.06702 Eigenvalues --- 0.07462 0.07973 0.10324 0.11946 0.12751 Eigenvalues --- 0.14503 0.15831 0.15999 0.16000 0.16001 Eigenvalues --- 0.16021 0.16053 0.17879 0.19575 0.21177 Eigenvalues --- 0.24913 0.25008 0.28347 0.28756 0.31116 Eigenvalues --- 0.31791 0.32747 0.33031 0.33240 0.35601 Eigenvalues --- 0.35762 0.35859 0.35889 0.35958 0.36123 Eigenvalues --- 0.36275 0.40798 0.58494 0.68307 0.70723 Eigenvalues --- 0.88853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.56990997D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19053 -0.08136 -0.22440 0.12607 -0.01085 Iteration 1 RMS(Cart)= 0.00012742 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84935 -0.00001 -0.00003 0.00003 0.00000 2.84935 R2 2.53829 -0.00003 -0.00004 0.00000 -0.00004 2.53825 R3 2.04078 -0.00001 -0.00002 0.00000 -0.00002 2.04077 R4 2.89137 -0.00002 0.00000 -0.00002 -0.00002 2.89135 R5 2.09388 -0.00002 -0.00003 -0.00003 -0.00005 2.09383 R6 2.73383 -0.00002 -0.00001 -0.00005 -0.00006 2.73377 R7 2.80698 -0.00003 0.00001 -0.00006 -0.00005 2.80693 R8 2.51882 -0.00001 0.00000 -0.00003 -0.00002 2.51879 R9 2.84724 0.00000 0.00000 0.00003 0.00003 2.84727 R10 2.52448 -0.00002 0.00000 -0.00003 -0.00003 2.52444 R11 2.82295 -0.00001 0.00004 -0.00001 0.00003 2.82298 R12 2.08746 0.00000 0.00002 -0.00001 0.00001 2.08747 R13 3.55464 -0.00002 -0.00013 -0.00004 -0.00018 3.55446 R14 2.04818 -0.00002 -0.00004 -0.00002 -0.00006 2.04812 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R17 2.04052 0.00000 -0.00001 0.00000 -0.00001 2.04051 R18 2.04233 0.00000 0.00001 -0.00001 0.00001 2.04233 R19 3.20667 0.00000 -0.00005 0.00001 -0.00003 3.20664 R20 2.75210 -0.00007 -0.00009 -0.00003 -0.00012 2.75198 A1 2.00906 0.00001 0.00001 0.00001 0.00002 2.00909 A2 2.07905 -0.00001 -0.00001 -0.00001 -0.00002 2.07903 A3 2.19466 0.00000 0.00001 0.00000 0.00000 2.19467 A4 1.89179 -0.00001 -0.00008 -0.00003 -0.00011 1.89168 A5 2.00644 0.00001 0.00001 0.00007 0.00008 2.00652 A6 1.90237 0.00000 0.00004 -0.00003 0.00001 1.90237 A7 1.99791 0.00000 0.00003 0.00001 0.00004 1.99795 A8 1.85245 0.00000 -0.00001 0.00004 0.00004 1.85249 A9 1.80294 0.00000 0.00001 -0.00007 -0.00006 1.80288 A10 1.95365 0.00000 -0.00001 0.00000 -0.00001 1.95364 A11 2.13656 0.00000 0.00000 0.00000 0.00001 2.13656 A12 2.19295 0.00000 0.00000 0.00000 0.00000 2.19295 A13 1.96579 0.00000 -0.00001 0.00002 0.00000 1.96579 A14 2.17898 0.00000 0.00000 -0.00002 -0.00002 2.17896 A15 2.13835 0.00000 0.00001 0.00000 0.00002 2.13836 A16 1.94072 -0.00001 -0.00009 0.00001 -0.00009 1.94063 A17 1.98309 0.00000 -0.00001 -0.00001 -0.00002 1.98307 A18 1.79841 0.00000 0.00000 0.00000 -0.00001 1.79840 A19 1.97871 0.00000 -0.00015 0.00002 -0.00013 1.97858 A20 1.82063 0.00001 0.00016 -0.00002 0.00014 1.82077 A21 1.92641 0.00000 0.00013 0.00000 0.00013 1.92654 A22 2.02701 0.00000 -0.00001 -0.00001 -0.00003 2.02698 A23 2.18556 0.00001 0.00006 0.00004 0.00010 2.18566 A24 2.06992 -0.00001 -0.00004 -0.00003 -0.00007 2.06985 A25 2.15403 0.00000 -0.00001 0.00000 0.00000 2.15402 A26 2.15695 0.00000 0.00001 0.00000 0.00001 2.15696 A27 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15883 0.00000 0.00001 0.00000 0.00001 2.15884 A29 2.15426 0.00000 0.00000 -0.00001 -0.00001 2.15425 A30 1.97007 0.00000 -0.00001 0.00001 0.00000 1.97007 A31 1.68754 -0.00001 -0.00004 0.00000 -0.00004 1.68750 A32 1.86119 0.00000 0.00006 0.00001 0.00007 1.86126 A33 1.94736 0.00000 0.00006 -0.00001 0.00005 1.94741 A34 2.04346 0.00000 0.00007 0.00001 0.00008 2.04354 D1 0.91310 0.00000 0.00006 -0.00001 0.00004 0.91315 D2 -3.10961 0.00000 0.00003 0.00004 0.00007 -3.10954 D3 -1.09583 0.00000 0.00008 -0.00003 0.00005 -1.09578 D4 -2.25731 0.00000 0.00015 0.00002 0.00017 -2.25713 D5 0.00316 0.00000 0.00013 0.00007 0.00020 0.00337 D6 2.01694 0.00000 0.00018 0.00000 0.00018 2.01713 D7 0.00160 0.00000 0.00005 0.00004 0.00010 0.00170 D8 3.10239 0.00000 0.00012 0.00002 0.00014 3.10253 D9 -3.10897 0.00000 -0.00005 0.00001 -0.00004 -3.10902 D10 -0.00818 0.00000 0.00002 -0.00001 0.00000 -0.00818 D11 -0.94688 0.00000 -0.00010 -0.00007 -0.00017 -0.94705 D12 2.18717 0.00000 -0.00005 -0.00010 -0.00015 2.18702 D13 3.07109 0.00000 -0.00006 -0.00016 -0.00022 3.07087 D14 -0.07804 0.00000 -0.00002 -0.00019 -0.00020 -0.07824 D15 1.09441 0.00000 -0.00009 -0.00010 -0.00019 1.09422 D16 -2.05472 0.00000 -0.00004 -0.00014 -0.00018 -2.05490 D17 0.92485 0.00000 0.00001 -0.00003 -0.00003 0.92482 D18 -1.10935 0.00000 0.00008 -0.00001 0.00008 -1.10927 D19 3.06608 0.00000 0.00005 0.00000 0.00004 3.06612 D20 0.10857 0.00000 0.00002 0.00012 0.00015 0.10871 D21 -3.02055 0.00000 -0.00005 0.00016 0.00011 -3.02044 D22 -3.02520 0.00000 -0.00003 0.00016 0.00013 -3.02507 D23 0.12887 0.00000 -0.00010 0.00019 0.00010 0.12897 D24 0.01038 0.00000 -0.00004 0.00011 0.00007 0.01046 D25 -3.13186 0.00000 -0.00009 -0.00001 -0.00011 -3.13197 D26 -3.13981 0.00000 0.00002 0.00008 0.00009 -3.13972 D27 0.00113 0.00000 -0.00003 -0.00005 -0.00009 0.00104 D28 0.78909 0.00000 0.00007 -0.00008 -0.00001 0.78909 D29 3.04659 -0.00001 -0.00023 -0.00005 -0.00028 3.04631 D30 -1.15214 0.00000 -0.00007 -0.00006 -0.00013 -1.15227 D31 -2.36464 0.00001 0.00014 -0.00012 0.00002 -2.36462 D32 -0.10715 0.00000 -0.00016 -0.00009 -0.00025 -0.10739 D33 1.97732 0.00000 0.00000 -0.00010 -0.00010 1.97721 D34 -3.13570 0.00000 0.00007 -0.00004 0.00002 -3.13568 D35 -0.00185 0.00000 -0.00006 -0.00001 -0.00007 -0.00193 D36 0.01955 0.00000 -0.00001 0.00000 -0.00001 0.01954 D37 -3.12979 0.00000 -0.00014 0.00003 -0.00011 -3.12990 D38 -0.88449 0.00000 -0.00013 0.00001 -0.00012 -0.88461 D39 2.29507 0.00000 -0.00019 0.00002 -0.00017 2.29490 D40 3.13889 0.00000 0.00009 -0.00001 0.00009 3.13898 D41 0.03526 0.00000 0.00003 0.00001 0.00004 0.03530 D42 1.04252 0.00000 -0.00009 0.00000 -0.00009 1.04243 D43 -2.06111 0.00000 -0.00015 0.00001 -0.00014 -2.06125 D44 1.02081 0.00000 0.00008 -0.00005 0.00003 1.02084 D45 3.02667 0.00000 0.00014 -0.00005 0.00009 3.02676 D46 -1.00794 0.00000 0.00012 -0.00005 0.00007 -1.00786 D47 0.99793 0.00000 0.00019 -0.00005 0.00013 0.99806 D48 -3.13910 0.00000 0.00013 -0.00006 0.00007 -3.13903 D49 -1.13324 0.00000 0.00020 -0.00007 0.00013 -1.13310 D50 0.06843 0.00000 -0.00008 0.00004 -0.00004 0.06839 D51 -1.86677 -0.00001 -0.00014 0.00003 -0.00011 -1.86688 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.840008D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4467 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4938 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,15) 1.881 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0808 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6969 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4563 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 115.1109 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1209 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.745 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3917 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9607 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.9975 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.4718 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.1378 -DE/DX = 0.0 ! ! A9 A(9,2,16) 103.3009 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9359 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4156 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.647 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6314 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8463 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5183 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1951 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6225 -DE/DX = 0.0 ! ! A18 A(4,5,15) 103.0413 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3718 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.3144 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.3751 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1392 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5978 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4168 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.5844 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.9989 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6917 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.43 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.877 -DE/DX = 0.0 ! ! A31 A(5,15,16) 96.6889 -DE/DX = 0.0 ! ! A32 A(5,15,17) 106.6385 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5753 -DE/DX = 0.0 ! ! A34 A(2,16,15) 117.0816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.317 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.1677 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -62.7865 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -129.3341 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.1812 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 115.5624 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0917 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 177.7539 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.1311 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4689 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2524 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 125.3157 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 175.9607 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -4.4711 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) 62.705 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) -117.7268 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) 52.9899 -DE/DX = 0.0 ! ! D18 D(3,2,16,15) -63.561 -DE/DX = 0.0 ! ! D19 D(9,2,16,15) 175.6733 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.2204 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -173.0648 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -173.331 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 7.3838 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.595 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -179.4425 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.8979 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.0645 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2118 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.5566 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) -66.0125 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -135.4838 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -6.139 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) 113.2918 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.6625 -DE/DX = 0.0 ! ! D35 D(3,4,11,19) -0.1062 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) 1.1199 -DE/DX = 0.0 ! ! D37 D(5,4,11,19) -179.3238 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6773 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 131.4977 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 179.8452 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 2.0202 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) 59.7321 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) -118.0929 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 58.4881 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) 173.4157 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -57.7504 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 57.1771 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) -179.8573 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) -64.9298 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) 3.9207 -DE/DX = 0.0 ! ! D51 D(17,15,16,2) -106.958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261719 -1.884074 0.796210 2 6 0 0.540054 -1.344904 -0.584123 3 6 0 1.449468 -0.121754 -0.450302 4 6 0 0.882482 0.892713 0.474772 5 6 0 -0.366020 0.411926 1.167751 6 6 0 -0.197512 -0.981638 1.678769 7 1 0 2.988639 -0.782287 -1.764990 8 1 0 0.413669 -2.935513 0.990240 9 1 0 0.888453 -2.097735 -1.318702 10 6 0 2.610501 -0.020435 -1.097109 11 6 0 1.393259 2.110208 0.678314 12 1 0 -0.748063 1.114792 1.929488 13 1 0 -0.482411 -1.196959 2.702094 14 1 0 0.968256 2.831792 1.359968 15 16 0 -1.597284 0.243766 -0.244339 16 8 0 -0.697017 -0.865066 -1.160566 17 8 0 -2.793016 -0.370456 0.315935 18 1 0 3.271755 0.830985 -1.009694 19 1 0 2.281457 2.473947 0.181499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507811 0.000000 3 C 2.463800 1.530045 0.000000 4 C 2.863427 2.499088 1.485388 0.000000 5 C 2.409090 2.641303 2.489761 1.506696 0.000000 6 C 1.343203 2.407622 2.825754 2.475719 1.493839 7 H 3.899971 2.776068 2.129261 3.501151 4.613117 8 H 1.079935 2.241568 3.326452 3.891119 3.441623 9 H 2.216145 1.108036 2.230102 3.487028 3.748940 10 C 3.546067 2.510802 1.332900 2.508127 3.765130 11 C 4.153140 3.776175 2.501717 1.335895 2.493747 12 H 3.361127 3.745342 3.467216 2.196405 1.104636 13 H 2.158298 3.444785 3.850432 3.345239 2.226267 14 H 4.801710 4.626839 3.497439 2.133297 2.770017 15 S 3.011036 2.684686 3.075504 2.662234 1.881034 16 O 2.405520 1.446678 2.379997 2.873836 2.676066 17 O 3.442834 3.587340 4.318292 3.889744 2.688498 18 H 4.437697 3.518209 2.131047 2.813552 4.260315 19 H 4.842475 4.266413 2.798043 2.131535 3.497679 6 7 8 9 10 6 C 0.000000 7 H 4.695825 0.000000 8 H 2.159917 4.342596 0.000000 9 H 3.377843 2.518006 2.501701 0.000000 10 C 4.063785 1.081421 4.204852 2.707347 0.000000 11 C 3.618145 4.108710 5.149388 4.685049 3.028769 12 H 2.181969 5.586682 4.317034 4.852757 4.661436 13 H 1.083848 5.672299 2.599226 4.342519 5.038280 14 H 4.000362 5.187377 5.805693 5.610872 4.107237 15 S 2.675691 4.939216 3.959284 3.579912 4.301450 16 O 2.885294 3.735805 3.185333 2.014497 3.414250 17 O 2.994579 6.158521 4.161373 4.382778 5.596177 18 H 4.748605 1.803684 5.133703 3.788537 1.081579 19 H 4.508677 3.859014 5.779702 5.009126 2.822242 11 12 13 14 15 11 C 0.000000 12 H 2.672368 0.000000 13 H 4.307108 2.451874 0.000000 14 H 1.079798 2.493631 4.487379 0.000000 15 S 3.643932 2.491061 3.464116 3.981668 0.000000 16 O 4.074676 3.670269 3.882829 4.774200 1.696897 17 O 4.879540 2.998558 3.422830 5.048918 1.456348 18 H 2.830994 4.987812 5.655413 3.863241 4.963681 19 H 1.080753 3.752434 5.240984 1.800372 4.494405 16 17 18 19 16 O 0.000000 17 O 2.611112 0.000000 18 H 4.318622 6.323148 0.000000 19 H 4.671344 5.818847 2.258086 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 -0.171705 -1.361118 1.336451 2 6 0 0.401613 -1.457418 -0.054781 3 6 0 1.526392 -0.428452 -0.185690 4 6 0 1.070834 0.939888 0.169966 5 6 0 -0.334404 0.960242 0.713127 6 6 0 -0.541426 -0.126977 1.716447 7 1 0 3.051350 -1.772011 -0.820597 8 1 0 -0.277829 -2.260622 1.924575 9 1 0 0.676261 -2.481217 -0.377502 10 6 0 2.758973 -0.761982 -0.567952 11 6 0 1.799438 2.049688 0.021320 12 1 0 -0.656052 1.954365 1.071572 13 1 0 -1.002671 0.123205 2.664807 14 1 0 1.451189 3.035496 0.291264 15 16 0 -1.368934 0.431160 -0.766099 16 8 0 -0.612654 -1.068162 -1.010093 17 8 0 -2.733837 0.270380 -0.284289 18 1 0 3.569989 -0.052133 -0.658403 19 1 0 2.804338 2.053387 -0.376409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651121 0.9800491 0.8638703 ********************************************************************** 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 -- -1.17484 -1.11393 -1.04102 -1.01046 -0.99284 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80176 -0.78428 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47412 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40026 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01383 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11455 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13534 0.14639 0.18444 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20260 0.20496 0.20581 0.20897 Alpha virt. eigenvalues -- 0.21124 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22677 0.23117 0.26572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269337 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838400 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909720 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422765 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841006 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830677 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850705 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320833 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818501 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845592 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838193 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812574 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572673 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659613 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840577 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834868 Mulliken charges: 1 1 C -0.269337 2 C 0.161600 3 C -0.047426 4 C 0.090280 5 C -0.422765 6 C -0.062004 7 H 0.158994 8 H 0.169323 9 H 0.149295 10 C -0.320833 11 C -0.384536 12 H 0.181499 13 H 0.154408 14 H 0.161807 15 S 1.187426 16 O -0.572673 17 O -0.659613 18 H 0.159423 19 H 0.165132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100014 2 C 0.310894 3 C -0.047426 4 C 0.090280 5 C -0.241265 6 C 0.092404 10 C -0.002417 11 C -0.057597 15 S 1.187426 16 O -0.572673 17 O -0.659613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6560 Y= 1.1130 Z= 0.5402 Tot= 3.8597 N-N= 3.512245931235D+02 E-N=-6.304194785826D+02 KE=-3.450267009994D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.2617185429,-1.8840740686,0.796209786|C,0.540054 2309,-1.3449038869,-0.5841225528|C,1.4494682672,-0.1217540772,-0.45030 19942|C,0.8824818116,0.8927128624,0.4747720657|C,-0.3660199183,0.41192 57034,1.1677513261|C,-0.1975116688,-0.9816379618,1.6787689369|H,2.9886 389157,-0.7822873609,-1.7649897399|H,0.4136687131,-2.9355129714,0.9902 400813|H,0.8884532716,-2.0977348925,-1.3187023264|C,2.6105010276,-0.02 04345351,-1.0971093666|C,1.3932591187,2.1102076494,0.6783135997|H,-0.7 480631429,1.114792426,1.9294875692|H,-0.4824105689,-1.1969589672,2.702 0944061|H,0.9682564376,2.8317922618,1.3599679166|S,-1.5972838164,0.243 7661295,-0.2443390814|O,-0.6970170308,-0.8650655095,-1.1605664453|O,-2 .793015802,-0.370456327,0.3159345192|H,3.2717546478,0.8309854874,-1.00 9694363|H,2.2814574634,2.4739468885,0.1814994227||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0340881|RMSD=8.847e-009|RMSF=1.711e-005|Dipole=1. 3709751,0.6304219,0.1700238|PG=C01 [X(C8H8O2S1)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:48:46 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2617185429,-1.8840740686,0.796209786 C,0,0.5400542309,-1.3449038869,-0.5841225528 C,0,1.4494682672,-0.1217540772,-0.4503019942 C,0,0.8824818116,0.8927128624,0.4747720657 C,0,-0.3660199183,0.4119257034,1.1677513261 C,0,-0.1975116688,-0.9816379618,1.6787689369 H,0,2.9886389157,-0.7822873609,-1.7649897399 H,0,0.4136687131,-2.9355129714,0.9902400813 H,0,0.8884532716,-2.0977348925,-1.3187023264 C,0,2.6105010276,-0.0204345351,-1.0971093666 C,0,1.3932591187,2.1102076494,0.6783135997 H,0,-0.7480631429,1.114792426,1.9294875692 H,0,-0.4824105689,-1.1969589672,2.7020944061 H,0,0.9682564376,2.8317922618,1.3599679166 S,0,-1.5972838164,0.2437661295,-0.2443390814 O,0,-0.6970170308,-0.8650655095,-1.1605664453 O,0,-2.793015802,-0.370456327,0.3159345192 H,0,3.2717546478,0.8309854874,-1.009694363 H,0,2.2814574634,2.4739468885,0.1814994227 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4467 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4938 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.881 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6969 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1109 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.1209 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.745 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3917 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.9607 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.9975 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.4718 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 106.1378 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 103.3009 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9359 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.4156 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.647 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6314 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8463 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5183 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1951 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.6225 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 103.0413 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.3718 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 104.3144 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 110.3751 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1392 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2231 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.5978 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4168 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.5844 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.9989 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6917 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.43 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 112.877 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 96.6889 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 106.6385 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.5753 calculate D2E/DX2 analytically ! ! A34 A(2,16,15) 117.0816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.317 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.1677 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -62.7865 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -129.3341 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.1812 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) 115.5624 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0917 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 177.7539 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -178.1311 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.4689 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.2524 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 125.3157 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 175.9607 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -4.4711 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) 62.705 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) -117.7268 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) 52.9899 calculate D2E/DX2 analytically ! ! D18 D(3,2,16,15) -63.561 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,15) 175.6733 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 6.2204 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -173.0648 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -173.331 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 7.3838 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 0.595 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -179.4425 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.8979 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.0645 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 45.2118 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.5566 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) -66.0125 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -135.4838 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -6.139 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) 113.2918 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -179.6625 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,19) -0.1062 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) 1.1199 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,19) -179.3238 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.6773 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) 131.4977 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 179.8452 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) 2.0202 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) 59.7321 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) -118.0929 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) 58.4881 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) 173.4157 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) -57.7504 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) 57.1771 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) -179.8573 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) -64.9298 calculate D2E/DX2 analytically ! ! D50 D(5,15,16,2) 3.9207 calculate D2E/DX2 analytically ! ! D51 D(17,15,16,2) -106.958 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 0.261719 -1.884074 0.796210 2 6 0 0.540054 -1.344904 -0.584123 3 6 0 1.449468 -0.121754 -0.450302 4 6 0 0.882482 0.892713 0.474772 5 6 0 -0.366020 0.411926 1.167751 6 6 0 -0.197512 -0.981638 1.678769 7 1 0 2.988639 -0.782287 -1.764990 8 1 0 0.413669 -2.935513 0.990240 9 1 0 0.888453 -2.097735 -1.318702 10 6 0 2.610501 -0.020435 -1.097109 11 6 0 1.393259 2.110208 0.678314 12 1 0 -0.748063 1.114792 1.929488 13 1 0 -0.482411 -1.196959 2.702094 14 1 0 0.968256 2.831792 1.359968 15 16 0 -1.597284 0.243766 -0.244339 16 8 0 -0.697017 -0.865066 -1.160566 17 8 0 -2.793016 -0.370456 0.315935 18 1 0 3.271755 0.830985 -1.009694 19 1 0 2.281457 2.473947 0.181499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507811 0.000000 3 C 2.463800 1.530045 0.000000 4 C 2.863427 2.499088 1.485388 0.000000 5 C 2.409090 2.641303 2.489761 1.506696 0.000000 6 C 1.343203 2.407622 2.825754 2.475719 1.493839 7 H 3.899971 2.776068 2.129261 3.501151 4.613117 8 H 1.079935 2.241568 3.326452 3.891119 3.441623 9 H 2.216145 1.108036 2.230102 3.487028 3.748940 10 C 3.546067 2.510802 1.332900 2.508127 3.765130 11 C 4.153140 3.776175 2.501717 1.335895 2.493747 12 H 3.361127 3.745342 3.467216 2.196405 1.104636 13 H 2.158298 3.444785 3.850432 3.345239 2.226267 14 H 4.801710 4.626839 3.497439 2.133297 2.770017 15 S 3.011036 2.684686 3.075504 2.662234 1.881034 16 O 2.405520 1.446678 2.379997 2.873836 2.676066 17 O 3.442834 3.587340 4.318292 3.889744 2.688498 18 H 4.437697 3.518209 2.131047 2.813552 4.260315 19 H 4.842475 4.266413 2.798043 2.131535 3.497679 6 7 8 9 10 6 C 0.000000 7 H 4.695825 0.000000 8 H 2.159917 4.342596 0.000000 9 H 3.377843 2.518006 2.501701 0.000000 10 C 4.063785 1.081421 4.204852 2.707347 0.000000 11 C 3.618145 4.108710 5.149388 4.685049 3.028769 12 H 2.181969 5.586682 4.317034 4.852757 4.661436 13 H 1.083848 5.672299 2.599226 4.342519 5.038280 14 H 4.000362 5.187377 5.805693 5.610872 4.107237 15 S 2.675691 4.939216 3.959284 3.579912 4.301450 16 O 2.885294 3.735805 3.185333 2.014497 3.414250 17 O 2.994579 6.158521 4.161373 4.382778 5.596177 18 H 4.748605 1.803684 5.133703 3.788537 1.081579 19 H 4.508677 3.859014 5.779702 5.009126 2.822242 11 12 13 14 15 11 C 0.000000 12 H 2.672368 0.000000 13 H 4.307108 2.451874 0.000000 14 H 1.079798 2.493631 4.487379 0.000000 15 S 3.643932 2.491061 3.464116 3.981668 0.000000 16 O 4.074676 3.670269 3.882829 4.774200 1.696897 17 O 4.879540 2.998558 3.422830 5.048918 1.456348 18 H 2.830994 4.987812 5.655413 3.863241 4.963681 19 H 1.080753 3.752434 5.240984 1.800372 4.494405 16 17 18 19 16 O 0.000000 17 O 2.611112 0.000000 18 H 4.318622 6.323148 0.000000 19 H 4.671344 5.818847 2.258086 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 -0.171705 -1.361118 1.336451 2 6 0 0.401613 -1.457418 -0.054781 3 6 0 1.526392 -0.428452 -0.185690 4 6 0 1.070834 0.939888 0.169966 5 6 0 -0.334404 0.960242 0.713127 6 6 0 -0.541426 -0.126977 1.716447 7 1 0 3.051350 -1.772011 -0.820597 8 1 0 -0.277829 -2.260622 1.924575 9 1 0 0.676261 -2.481217 -0.377502 10 6 0 2.758973 -0.761982 -0.567952 11 6 0 1.799438 2.049688 0.021320 12 1 0 -0.656052 1.954365 1.071572 13 1 0 -1.002671 0.123205 2.664807 14 1 0 1.451189 3.035496 0.291264 15 16 0 -1.368934 0.431160 -0.766099 16 8 0 -0.612654 -1.068162 -1.010093 17 8 0 -2.733837 0.270380 -0.284289 18 1 0 3.569989 -0.052133 -0.658403 19 1 0 2.804338 2.053387 -0.376409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651121 0.9800491 0.8638703 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 351.2245931235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880818691E-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=7.05D-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=3.16D-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=6.14D-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=8.29D-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 94.31 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 -- -1.17484 -1.11393 -1.04102 -1.01046 -0.99284 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80176 -0.78428 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47412 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40026 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01383 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11455 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13534 0.14639 0.18444 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20260 0.20496 0.20581 0.20897 Alpha virt. eigenvalues -- 0.21124 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22677 0.23117 0.26572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269337 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838400 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909720 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422765 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841006 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830677 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850705 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320833 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818501 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845592 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838193 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812574 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572673 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659613 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840577 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834868 Mulliken charges: 1 1 C -0.269337 2 C 0.161600 3 C -0.047426 4 C 0.090280 5 C -0.422765 6 C -0.062004 7 H 0.158994 8 H 0.169323 9 H 0.149295 10 C -0.320833 11 C -0.384536 12 H 0.181499 13 H 0.154408 14 H 0.161807 15 S 1.187426 16 O -0.572673 17 O -0.659613 18 H 0.159423 19 H 0.165132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100014 2 C 0.310894 3 C -0.047426 4 C 0.090280 5 C -0.241265 6 C 0.092404 10 C -0.002417 11 C -0.057597 15 S 1.187426 16 O -0.572673 17 O -0.659613 APT charges: 1 1 C -0.387730 2 C 0.368048 3 C -0.057775 4 C 0.227652 5 C -0.587156 6 C 0.005191 7 H 0.206534 8 H 0.204260 9 H 0.105470 10 C -0.411223 11 C -0.514743 12 H 0.174005 13 H 0.172485 14 H 0.210540 15 S 1.476067 16 O -0.777469 17 O -0.775110 18 H 0.174686 19 H 0.186282 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183470 2 C 0.473518 3 C -0.057775 4 C 0.227652 5 C -0.413152 6 C 0.177676 10 C -0.030003 11 C -0.117920 15 S 1.476067 16 O -0.777469 17 O -0.775110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6560 Y= 1.1130 Z= 0.5402 Tot= 3.8597 N-N= 3.512245931235D+02 E-N=-6.304194786069D+02 KE=-3.450267009920D+01 Exact polarizability: 118.148 -7.056 107.605 -5.885 8.023 57.166 Approx polarizability: 88.062 -8.802 85.183 -7.794 8.349 44.204 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 --- -0.1474 -0.0925 -0.0664 2.5789 2.6713 3.3757 Low frequencies --- 61.5854 114.8269 173.1570 Diagonal vibrational polarizability: 21.0983156 26.0001684 22.2678003 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 -- 61.5854 114.8269 173.1570 Red. masses -- 3.9442 6.6748 5.4255 Frc consts -- 0.0088 0.0519 0.0958 IR Inten -- 0.3068 3.4147 5.4943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.09 -0.09 0.13 -0.07 -0.20 0.00 0.03 2 6 -0.01 0.01 -0.09 -0.03 0.06 -0.05 -0.03 0.01 0.10 3 6 0.03 -0.02 0.04 0.02 0.00 -0.01 -0.01 -0.03 0.10 4 6 -0.01 -0.01 -0.05 0.07 0.02 -0.03 0.01 -0.02 0.09 5 6 0.02 -0.02 0.03 0.02 0.11 -0.15 0.02 0.03 0.12 6 6 0.03 -0.07 -0.02 -0.03 0.16 -0.10 -0.13 0.01 0.06 7 1 0.13 -0.07 0.38 -0.03 -0.10 0.09 -0.17 -0.02 -0.30 8 1 -0.04 -0.09 -0.14 -0.15 0.15 -0.05 -0.35 -0.03 -0.03 9 1 -0.03 0.02 -0.16 -0.07 0.03 0.00 -0.06 -0.01 0.12 10 6 0.10 -0.06 0.30 0.02 -0.08 0.06 -0.10 -0.02 -0.21 11 6 -0.09 0.01 -0.26 0.22 -0.05 0.19 -0.06 -0.01 -0.18 12 1 0.05 -0.03 0.10 0.04 0.14 -0.22 0.06 0.03 0.14 13 1 0.04 -0.11 0.00 -0.03 0.21 -0.12 -0.20 -0.01 0.03 14 1 -0.11 0.03 -0.34 0.28 -0.03 0.22 -0.06 0.02 -0.28 15 16 -0.03 0.05 0.04 -0.11 -0.03 -0.02 0.10 0.08 0.04 16 8 0.02 0.10 -0.09 0.06 0.10 -0.13 0.15 0.12 -0.05 17 8 0.00 -0.02 0.10 0.01 -0.31 0.26 0.10 -0.25 -0.05 18 1 0.13 -0.08 0.45 0.06 -0.12 0.08 -0.12 -0.03 -0.37 19 1 -0.13 0.02 -0.36 0.28 -0.13 0.36 -0.11 -0.03 -0.30 4 5 6 A A A Frequencies -- 217.2006 288.5352 300.4149 Red. masses -- 6.8256 8.0494 3.0530 Frc consts -- 0.1897 0.3948 0.1623 IR Inten -- 19.7633 10.7107 2.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.04 0.05 0.07 0.00 0.06 -0.08 -0.02 -0.05 2 6 -0.07 0.04 -0.06 0.14 0.01 0.09 -0.01 -0.01 -0.03 3 6 -0.04 0.00 -0.07 0.18 -0.08 0.10 -0.04 0.01 -0.02 4 6 -0.01 0.01 -0.04 0.02 -0.11 0.03 0.00 0.02 0.01 5 6 0.00 0.02 0.06 -0.03 -0.04 -0.03 0.03 0.03 0.04 6 6 0.23 0.03 0.11 -0.08 -0.02 -0.02 -0.06 -0.02 -0.03 7 1 -0.09 -0.13 0.13 0.23 0.10 -0.16 0.27 0.33 -0.01 8 1 0.36 0.04 0.10 0.13 0.01 0.10 -0.20 -0.04 -0.10 9 1 -0.13 0.03 -0.10 0.01 0.00 0.02 0.04 0.00 -0.03 10 6 -0.03 -0.10 0.08 0.16 0.06 -0.11 0.04 0.25 0.04 11 6 0.06 -0.03 0.05 0.12 -0.19 -0.07 0.19 -0.11 -0.08 12 1 0.05 0.02 0.10 0.08 -0.01 -0.03 0.05 0.03 0.06 13 1 0.47 0.04 0.23 -0.22 -0.03 -0.08 -0.15 -0.06 -0.07 14 1 0.13 -0.03 0.12 0.20 -0.11 -0.26 0.41 -0.03 -0.10 15 16 -0.03 0.13 0.05 -0.20 -0.03 0.06 0.02 0.01 0.03 16 8 -0.13 0.05 0.05 0.23 0.23 0.03 -0.12 -0.09 0.07 17 8 -0.11 -0.29 -0.34 -0.29 0.11 -0.15 0.01 -0.05 -0.02 18 1 0.04 -0.17 0.15 0.06 0.16 -0.22 -0.09 0.42 0.16 19 1 0.06 -0.07 0.04 0.15 -0.35 0.01 0.16 -0.34 -0.16 7 8 9 A A A Frequencies -- 349.1076 362.3274 394.3978 Red. masses -- 3.9302 4.6313 2.7058 Frc consts -- 0.2822 0.3582 0.2480 IR Inten -- 8.4745 12.1463 5.3265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 2 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 3 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 4 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 5 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 6 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 7 1 0.03 0.17 -0.01 -0.29 -0.19 0.01 -0.37 -0.13 -0.05 8 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 9 1 -0.09 -0.05 0.06 0.20 0.10 0.00 0.09 0.08 -0.08 10 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 11 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 12 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 13 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 14 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 15 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 16 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 17 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 18 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 19 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 10 11 12 A A A Frequencies -- 445.7138 470.3936 529.7108 Red. masses -- 3.3162 3.8521 3.1607 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1672 4.3044 20.8864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 2 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 3 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 4 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 5 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 6 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 7 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 8 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 9 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 10 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 12 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 13 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 14 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 15 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 16 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 17 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 18 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 19 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 13 14 15 A A A Frequencies -- 559.9990 609.6011 615.4044 Red. masses -- 2.6951 2.2199 1.5993 Frc consts -- 0.4980 0.4860 0.3569 IR Inten -- 8.0564 10.6863 7.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.10 0.00 -0.02 -0.07 0.03 0.03 -0.06 2 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 0.03 -0.04 -0.03 3 6 -0.10 -0.06 0.01 -0.04 -0.02 0.01 0.03 -0.02 0.10 4 6 0.16 0.02 0.03 -0.05 -0.02 0.03 0.01 -0.02 0.10 5 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 -0.01 0.06 0.01 6 6 -0.06 -0.02 -0.07 0.09 0.03 -0.12 0.02 0.02 -0.04 7 1 0.08 0.13 -0.07 -0.15 0.06 -0.38 0.11 -0.10 0.48 8 1 0.32 0.04 0.26 -0.22 0.02 -0.06 0.06 0.05 -0.01 9 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 0.07 -0.03 -0.02 10 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 -0.01 -0.01 11 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 -0.02 -0.01 0.00 12 1 0.17 -0.01 -0.02 -0.05 0.10 -0.01 -0.02 0.06 0.00 13 1 -0.27 0.02 -0.17 0.12 -0.02 -0.08 0.09 -0.02 0.00 14 1 0.00 0.01 0.34 0.14 -0.09 0.45 0.11 -0.05 0.29 15 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 -0.02 0.04 0.00 16 8 0.00 0.06 -0.08 0.03 0.10 0.14 0.00 -0.09 -0.03 17 8 -0.03 0.00 -0.03 0.02 0.00 0.00 -0.02 0.00 0.01 18 1 -0.18 0.19 0.17 0.05 -0.07 0.40 -0.15 0.08 -0.60 19 1 -0.10 0.37 -0.36 -0.23 0.00 -0.44 -0.17 0.03 -0.39 16 17 18 A A A Frequencies -- 629.5174 699.4971 752.8033 Red. masses -- 2.6818 3.4283 4.6461 Frc consts -- 0.6262 0.9883 1.5513 IR Inten -- 58.3211 41.8782 4.2386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 2 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 3 6 0.01 0.03 -0.01 -0.09 -0.03 -0.11 0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 5 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 6 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 7 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 8 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 9 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 10 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 11 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 1 -0.02 -0.06 -0.02 0.25 0.13 0.34 0.19 0.05 0.26 13 1 0.11 0.09 0.04 -0.30 -0.21 -0.08 -0.31 -0.19 -0.05 14 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 15 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 16 8 0.12 -0.20 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 17 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 18 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 19 1 -0.10 0.02 -0.32 0.12 0.04 0.37 0.03 0.07 0.06 19 20 21 A A A Frequencies -- 819.6583 841.1152 860.3174 Red. masses -- 2.2658 3.9858 1.9109 Frc consts -- 0.8969 1.6614 0.8333 IR Inten -- 11.3543 4.8899 7.3671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 2 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 3 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 4 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 5 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.03 0.02 6 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 7 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 8 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 9 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 10 6 0.13 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 11 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 12 1 -0.07 0.07 0.22 0.04 0.11 0.09 0.34 0.06 0.12 13 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 14 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 15 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 18 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 19 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 22 23 24 A A A Frequencies -- 930.1099 947.8070 965.4277 Red. masses -- 1.7855 1.5817 1.5879 Frc consts -- 0.9101 0.8372 0.8720 IR Inten -- 7.6608 4.3717 1.9474 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 3 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 5 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 6 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 7 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 8 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 9 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 10 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 13 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 14 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 16 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 19 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 25 26 27 A A A Frequencies -- 1027.0981 1030.3144 1041.7855 Red. masses -- 3.5280 1.3595 1.3570 Frc consts -- 2.1928 0.8503 0.8677 IR Inten -- 105.5050 34.9702 108.4911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 2 6 0.29 -0.11 0.15 -0.01 0.00 0.00 0.02 -0.01 -0.01 3 6 -0.01 0.05 -0.01 0.01 0.00 0.02 0.01 0.00 0.05 4 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 0.01 5 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 6 6 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.18 0.06 -0.15 0.05 -0.04 0.20 0.19 -0.10 0.62 8 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 0.04 9 1 0.52 0.07 -0.03 -0.02 0.00 0.00 0.06 0.03 -0.11 10 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 -0.04 0.02 -0.15 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 -0.02 0.00 -0.04 12 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 -0.03 0.02 -0.08 13 1 0.09 0.07 0.03 -0.02 0.00 -0.01 0.01 0.04 0.01 14 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 0.07 -0.03 0.19 15 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.18 0.08 -0.15 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.20 0.16 0.04 0.06 -0.04 0.20 0.15 -0.10 0.63 19 1 -0.01 0.10 -0.05 -0.24 0.09 -0.61 0.07 -0.03 0.19 28 29 30 A A A Frequencies -- 1069.4893 1076.6735 1086.2131 Red. masses -- 1.7447 4.2991 1.6019 Frc consts -- 1.1758 2.9363 1.1136 IR Inten -- 36.3848 180.9659 53.0818 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 2 6 -0.03 0.05 0.13 0.00 0.04 0.06 -0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 4 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 5 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 6 6 0.05 0.00 -0.09 -0.03 -0.03 0.02 0.02 0.03 -0.01 7 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 8 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 9 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 10 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 11 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 12 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 13 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 14 1 0.02 -0.01 0.06 0.10 0.08 -0.11 -0.05 -0.05 0.08 15 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 16 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 17 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 18 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 19 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 31 32 33 A A A Frequencies -- 1115.3918 1146.6565 1192.4301 Red. masses -- 1.7663 1.1693 1.2258 Frc consts -- 1.2947 0.9058 1.0269 IR Inten -- 88.9257 1.9946 3.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 2 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 3 6 -0.02 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 -0.04 0.01 4 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 5 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 6 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 8 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 9 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.36 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 12 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 13 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 14 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 15 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 19 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 34 35 36 A A A Frequencies -- 1198.3064 1230.0733 1262.9937 Red. masses -- 1.9587 2.0919 1.8206 Frc consts -- 1.6572 1.8649 1.7111 IR Inten -- 21.0295 8.1208 42.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 2 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 3 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 4 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 5 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 6 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 7 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 8 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 9 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 10 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 11 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 12 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 13 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 14 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 15 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.03 0.02 0.01 -0.02 -0.01 0.01 -0.01 0.01 17 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 19 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 37 38 39 A A A Frequencies -- 1311.3457 1313.6454 1330.6943 Red. masses -- 2.1577 2.4636 1.2080 Frc consts -- 2.1861 2.5048 1.2603 IR Inten -- 13.5879 7.7261 18.7191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 2 6 0.05 0.01 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 3 6 -0.04 -0.08 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 4 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 5 6 0.03 -0.10 0.02 -0.10 -0.04 0.10 0.05 0.02 -0.04 6 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 7 1 0.16 0.05 -0.03 -0.34 -0.12 0.07 -0.39 -0.16 0.08 8 1 0.19 -0.28 -0.34 0.15 -0.26 -0.33 -0.01 0.02 0.02 9 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 11 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 13 1 0.07 -0.62 0.14 0.01 -0.14 0.00 0.00 -0.04 0.02 14 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 19 1 0.02 0.29 0.04 0.00 -0.25 -0.02 -0.01 0.57 0.08 40 41 42 A A A Frequencies -- 1350.1877 1734.1622 1790.7329 Red. masses -- 1.4347 8.5862 9.7854 Frc consts -- 1.5410 15.2135 18.4879 IR Inten -- 48.4804 12.5867 9.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 3 6 -0.01 0.11 0.02 0.01 0.01 0.00 -0.23 0.00 0.07 4 6 0.07 -0.09 -0.04 0.00 -0.02 0.00 0.37 0.53 -0.08 5 6 -0.01 0.03 0.00 -0.01 0.05 0.01 -0.05 -0.02 0.02 6 6 0.00 0.00 0.01 0.15 -0.55 -0.12 -0.01 -0.02 0.00 7 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 8 1 0.00 -0.01 0.00 0.05 0.22 -0.22 0.00 0.01 -0.01 9 1 -0.15 -0.06 0.04 0.07 0.09 -0.19 -0.02 -0.03 -0.01 10 6 -0.07 0.00 0.02 -0.01 0.00 0.00 0.20 -0.04 -0.06 11 6 -0.05 -0.04 0.01 0.00 0.01 0.00 -0.29 -0.43 0.06 12 1 -0.16 -0.06 0.07 0.07 0.08 -0.22 0.10 0.04 -0.05 13 1 -0.01 0.04 -0.01 0.11 -0.02 -0.30 0.00 0.02 0.00 14 1 0.47 0.17 -0.16 0.00 0.01 0.00 0.10 -0.25 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 19 1 -0.02 0.37 0.06 0.00 -0.01 0.00 -0.26 0.01 0.10 43 44 45 A A A Frequencies -- 1804.9289 2706.2237 2719.9507 Red. masses -- 9.9163 1.0677 1.0706 Frc consts -- 19.0336 4.6071 4.6664 IR Inten -- 0.7747 56.5363 41.6017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 8 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 9 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 10 6 -0.48 0.13 0.15 0.00 0.01 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 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 13 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 14 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 19 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 46 47 48 A A A Frequencies -- 2723.7897 2728.9390 2756.3396 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7831 4.7974 4.8029 IR Inten -- 86.0586 70.6920 107.5176 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 0.00 -0.03 0.01 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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 7 1 -0.22 0.61 0.16 0.05 -0.13 -0.04 0.00 0.01 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.33 -0.21 9 1 -0.02 0.09 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 10 6 -0.03 -0.08 -0.01 0.00 0.02 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 1 -0.03 0.09 0.03 -0.08 0.25 0.09 -0.03 0.09 0.03 13 1 0.01 0.00 -0.01 0.02 -0.01 -0.04 -0.38 0.22 0.79 14 1 -0.03 0.11 0.03 -0.17 0.59 0.14 0.00 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.56 0.43 -0.07 -0.11 -0.08 0.01 0.00 0.00 0.00 19 1 -0.13 -0.01 0.05 -0.64 -0.05 0.25 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 2773.3225 2781.2533 2789.7460 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8984 4.8099 4.8371 IR Inten -- 153.5438 176.4766 145.1622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 -0.09 0.31 0.08 8 1 0.08 0.76 -0.49 0.01 0.06 -0.04 0.01 0.06 -0.04 9 1 -0.02 0.05 0.02 -0.01 0.03 0.01 -0.01 0.02 0.01 10 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 0.03 -0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.03 0.05 -0.01 12 1 0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 -0.04 -0.01 13 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 0.02 -0.01 -0.05 14 1 -0.01 0.03 0.01 -0.11 0.32 0.09 0.21 -0.58 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 -0.25 -0.21 0.03 19 1 0.03 0.00 -0.01 0.29 0.00 -0.12 -0.56 0.00 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.855671841.480482089.13454 X 0.99940 0.01031 -0.03312 Y -0.01006 0.99992 0.00781 Z 0.03319 -0.00748 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 0.04703 0.04146 Rotational constants (GHZ): 1.66511 0.98005 0.86387 Zero-point vibrational energy 353085.7 (Joules/Mol) 84.38950 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.61 165.21 249.13 312.50 415.14 (Kelvin) 432.23 502.29 521.31 567.45 641.28 676.79 762.13 805.71 877.08 885.43 905.73 1006.42 1083.11 1179.30 1210.18 1237.80 1338.22 1363.68 1389.03 1477.76 1482.39 1498.90 1538.75 1549.09 1562.82 1604.80 1649.78 1715.64 1724.09 1769.80 1817.16 1886.73 1890.04 1914.57 1942.62 2495.07 2576.46 2596.89 3893.65 3913.40 3918.92 3926.33 3965.75 3990.19 4001.60 4013.82 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144077 Thermal correction to Enthalpy= 0.145021 Thermal correction to Gibbs Free Energy= 0.099699 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109989 Sum of electronic and thermal Enthalpies= 0.110933 Sum of electronic and thermal Free Energies= 0.065611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.020 24.311 Vibration 1 0.597 1.973 4.406 Vibration 2 0.608 1.937 3.186 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.982 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 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138538D-45 -45.858432 -105.592942 Total V=0 0.998687D+16 15.999429 36.840048 Vib (Bot) 0.221388D-59 -59.654845 -137.360357 Vib (Bot) 1 0.335249D+01 0.525367 1.209702 Vib (Bot) 2 0.178179D+01 0.250856 0.577618 Vib (Bot) 3 0.116263D+01 0.065440 0.150680 Vib (Bot) 4 0.911759D+00 -0.040120 -0.092380 Vib (Bot) 5 0.663301D+00 -0.178289 -0.410526 Vib (Bot) 6 0.632899D+00 -0.198665 -0.457444 Vib (Bot) 7 0.528795D+00 -0.276713 -0.637155 Vib (Bot) 8 0.505085D+00 -0.296636 -0.683029 Vib (Bot) 9 0.453766D+00 -0.343168 -0.790174 Vib (Bot) 10 0.386083D+00 -0.413320 -0.951704 Vib (Bot) 11 0.358462D+00 -0.445557 -1.025932 Vib (Bot) 12 0.301999D+00 -0.519995 -1.197332 Vib (Bot) 13 0.277541D+00 -0.556673 -1.281787 Vib (Bot) 14 0.242525D+00 -0.615244 -1.416651 Vib (Bot) 15 0.238785D+00 -0.621993 -1.432191 Vib (V=0) 0.159594D+03 2.203016 5.072633 Vib (V=0) 1 0.388957D+01 0.589901 1.358298 Vib (V=0) 2 0.235061D+01 0.371181 0.854676 Vib (V=0) 3 0.176558D+01 0.246888 0.568480 Vib (V=0) 4 0.153986D+01 0.187481 0.431690 Vib (V=0) 5 0.133064D+01 0.124062 0.285663 Vib (V=0) 6 0.130657D+01 0.116134 0.267408 Vib (V=0) 7 0.122775D+01 0.089111 0.205185 Vib (V=0) 8 0.121071D+01 0.083041 0.191208 Vib (V=0) 9 0.117521D+01 0.070114 0.161444 Vib (V=0) 10 0.113171D+01 0.053736 0.123731 Vib (V=0) 11 0.111522D+01 0.047360 0.109051 Vib (V=0) 12 0.108413D+01 0.035080 0.080774 Vib (V=0) 13 0.107186D+01 0.030140 0.069400 Vib (V=0) 14 0.105571D+01 0.023546 0.054218 Vib (V=0) 15 0.105409D+01 0.022879 0.052680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730969D+06 5.863899 13.502126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013866 0.000034441 0.000012210 2 6 0.000005002 -0.000003592 -0.000019342 3 6 -0.000003126 0.000003521 0.000016919 4 6 0.000014045 0.000001069 -0.000011532 5 6 -0.000030121 -0.000008149 -0.000021789 6 6 0.000015748 -0.000030426 0.000002018 7 1 -0.000001999 0.000001922 -0.000002404 8 1 0.000001021 0.000006805 -0.000001696 9 1 -0.000010954 0.000015284 0.000003424 10 6 -0.000005173 -0.000003710 0.000013926 11 6 -0.000011467 -0.000014613 -0.000006983 12 1 0.000007162 -0.000006540 0.000003982 13 1 0.000004557 0.000013105 -0.000014113 14 1 0.000001818 -0.000002623 -0.000000604 15 16 -0.000044721 -0.000026833 0.000039101 16 8 0.000016805 -0.000010173 0.000016979 17 8 0.000055398 0.000031976 -0.000029356 18 1 -0.000002570 -0.000000022 -0.000002922 19 1 0.000002441 -0.000001441 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055398 RMS 0.000017106 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070264 RMS 0.000009815 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 0.02932 Eigenvalues --- 0.03437 0.03846 0.04408 0.04495 0.04933 Eigenvalues --- 0.05571 0.05670 0.08166 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09957 0.10556 Eigenvalues --- 0.10639 0.10684 0.13682 0.14405 0.14869 Eigenvalues --- 0.15878 0.16366 0.19897 0.25075 0.25898 Eigenvalues --- 0.26170 0.26821 0.26903 0.27139 0.27827 Eigenvalues --- 0.28045 0.28220 0.30538 0.32660 0.34454 Eigenvalues --- 0.36090 0.43421 0.48643 0.64694 0.77171 Eigenvalues --- 0.78151 Angle between quadratic step and forces= 69.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018946 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84935 -0.00001 0.00000 0.00002 0.00002 2.84936 R2 2.53829 -0.00003 0.00000 -0.00005 -0.00005 2.53823 R3 2.04078 -0.00001 0.00000 -0.00002 -0.00002 2.04077 R4 2.89137 -0.00002 0.00000 -0.00002 -0.00002 2.89135 R5 2.09388 -0.00002 0.00000 -0.00006 -0.00006 2.09383 R6 2.73383 -0.00002 0.00000 -0.00009 -0.00009 2.73373 R7 2.80698 -0.00003 0.00000 -0.00006 -0.00006 2.80692 R8 2.51882 -0.00001 0.00000 -0.00001 -0.00001 2.51880 R9 2.84724 0.00000 0.00000 0.00004 0.00004 2.84728 R10 2.52448 -0.00002 0.00000 -0.00003 -0.00003 2.52445 R11 2.82295 -0.00001 0.00000 0.00003 0.00003 2.82298 R12 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 R13 3.55464 -0.00002 0.00000 -0.00020 -0.00020 3.55444 R14 2.04818 -0.00002 0.00000 -0.00007 -0.00007 2.04811 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R17 2.04052 0.00000 0.00000 -0.00001 -0.00001 2.04051 R18 2.04233 0.00000 0.00000 0.00001 0.00001 2.04233 R19 3.20667 0.00000 0.00000 0.00005 0.00005 3.20672 R20 2.75210 -0.00007 0.00000 -0.00016 -0.00016 2.75194 A1 2.00906 0.00001 0.00000 0.00003 0.00003 2.00909 A2 2.07905 -0.00001 0.00000 -0.00003 -0.00003 2.07902 A3 2.19466 0.00000 0.00000 0.00001 0.00001 2.19467 A4 1.89179 -0.00001 0.00000 -0.00015 -0.00015 1.89165 A5 2.00644 0.00001 0.00000 0.00010 0.00010 2.00654 A6 1.90237 0.00000 0.00000 -0.00002 -0.00002 1.90235 A7 1.99791 0.00000 0.00000 0.00003 0.00003 1.99794 A8 1.85245 0.00000 0.00000 0.00011 0.00011 1.85256 A9 1.80294 0.00000 0.00000 -0.00007 -0.00007 1.80287 A10 1.95365 0.00000 0.00000 0.00000 0.00000 1.95365 A11 2.13656 0.00000 0.00000 0.00000 0.00000 2.13655 A12 2.19295 0.00000 0.00000 0.00001 0.00001 2.19296 A13 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A14 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94072 -0.00001 0.00000 -0.00008 -0.00008 1.94064 A17 1.98309 0.00000 0.00000 -0.00004 -0.00004 1.98305 A18 1.79841 0.00000 0.00000 -0.00003 -0.00003 1.79838 A19 1.97871 0.00000 0.00000 -0.00011 -0.00011 1.97860 A20 1.82063 0.00001 0.00000 0.00016 0.00016 1.82079 A21 1.92641 0.00000 0.00000 0.00013 0.00013 1.92654 A22 2.02701 0.00000 0.00000 -0.00003 -0.00003 2.02699 A23 2.18556 0.00001 0.00000 0.00012 0.00012 2.18568 A24 2.06992 -0.00001 0.00000 -0.00010 -0.00010 2.06983 A25 2.15403 0.00000 0.00000 0.00000 0.00000 2.15403 A26 2.15695 0.00000 0.00000 0.00001 0.00001 2.15696 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A29 2.15426 0.00000 0.00000 0.00000 0.00000 2.15426 A30 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97007 A31 1.68754 -0.00001 0.00000 -0.00005 -0.00005 1.68749 A32 1.86119 0.00000 0.00000 0.00012 0.00012 1.86131 A33 1.94736 0.00000 0.00000 0.00001 0.00001 1.94737 A34 2.04346 0.00000 0.00000 0.00007 0.00007 2.04353 D1 0.91310 0.00000 0.00000 0.00008 0.00008 0.91319 D2 -3.10961 0.00000 0.00000 0.00008 0.00008 -3.10953 D3 -1.09583 0.00000 0.00000 0.00004 0.00004 -1.09579 D4 -2.25731 0.00000 0.00000 0.00019 0.00019 -2.25712 D5 0.00316 0.00000 0.00000 0.00018 0.00018 0.00335 D6 2.01694 0.00000 0.00000 0.00015 0.00015 2.01709 D7 0.00160 0.00000 0.00000 0.00007 0.00007 0.00167 D8 3.10239 0.00000 0.00000 0.00013 0.00013 3.10252 D9 -3.10897 0.00000 0.00000 -0.00004 -0.00004 -3.10901 D10 -0.00818 0.00000 0.00000 0.00002 0.00002 -0.00817 D11 -0.94688 0.00000 0.00000 -0.00023 -0.00023 -0.94712 D12 2.18717 0.00000 0.00000 -0.00027 -0.00027 2.18690 D13 3.07109 0.00000 0.00000 -0.00027 -0.00027 3.07082 D14 -0.07804 0.00000 0.00000 -0.00031 -0.00031 -0.07835 D15 1.09441 0.00000 0.00000 -0.00027 -0.00027 1.09414 D16 -2.05472 0.00000 0.00000 -0.00031 -0.00031 -2.05503 D17 0.92485 0.00000 0.00000 0.00007 0.00007 0.92492 D18 -1.10935 0.00000 0.00000 0.00019 0.00019 -1.10916 D19 3.06608 0.00000 0.00000 0.00014 0.00014 3.06622 D20 0.10857 0.00000 0.00000 0.00022 0.00022 0.10879 D21 -3.02055 0.00000 0.00000 0.00021 0.00021 -3.02035 D22 -3.02520 0.00000 0.00000 0.00026 0.00026 -3.02493 D23 0.12887 0.00000 0.00000 0.00025 0.00025 0.12912 D24 0.01038 0.00000 0.00000 0.00012 0.00012 0.01050 D25 -3.13186 0.00000 0.00000 -0.00001 -0.00001 -3.13187 D26 -3.13981 0.00000 0.00000 0.00007 0.00007 -3.13974 D27 0.00113 0.00000 0.00000 -0.00006 -0.00006 0.00107 D28 0.78909 0.00000 0.00000 -0.00006 -0.00006 0.78904 D29 3.04659 -0.00001 0.00000 -0.00032 -0.00032 3.04627 D30 -1.15214 0.00000 0.00000 -0.00020 -0.00020 -1.15234 D31 -2.36464 0.00001 0.00000 -0.00004 -0.00004 -2.36468 D32 -0.10715 0.00000 0.00000 -0.00030 -0.00030 -0.10745 D33 1.97732 0.00000 0.00000 -0.00018 -0.00018 1.97713 D34 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D35 -0.00185 0.00000 0.00000 -0.00009 -0.00009 -0.00194 D36 0.01955 0.00000 0.00000 -0.00001 -0.00001 0.01953 D37 -3.12979 0.00000 0.00000 -0.00010 -0.00010 -3.12989 D38 -0.88449 0.00000 0.00000 -0.00010 -0.00010 -0.88459 D39 2.29507 0.00000 0.00000 -0.00016 -0.00016 2.29490 D40 3.13889 0.00000 0.00000 0.00012 0.00012 3.13901 D41 0.03526 0.00000 0.00000 0.00006 0.00006 0.03532 D42 1.04252 0.00000 0.00000 -0.00008 -0.00008 1.04244 D43 -2.06111 0.00000 0.00000 -0.00014 -0.00014 -2.06125 D44 1.02081 0.00000 0.00000 0.00010 0.00010 1.02091 D45 3.02667 0.00000 0.00000 0.00013 0.00013 3.02680 D46 -1.00794 0.00000 0.00000 0.00014 0.00014 -1.00780 D47 0.99793 0.00000 0.00000 0.00016 0.00016 0.99809 D48 -3.13910 0.00000 0.00000 0.00011 0.00011 -3.13900 D49 -1.13324 0.00000 0.00000 0.00013 0.00013 -1.13311 D50 0.06843 0.00000 0.00000 -0.00015 -0.00015 0.06828 D51 -1.86677 -0.00001 0.00000 -0.00026 -0.00026 -1.86703 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.329573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4467 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4938 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,15) 1.881 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0808 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6969 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4563 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 115.1109 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1209 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.745 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3917 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9607 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.9975 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.4718 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.1378 -DE/DX = 0.0 ! ! A9 A(9,2,16) 103.3009 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9359 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4156 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.647 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6314 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8463 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5183 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1951 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6225 -DE/DX = 0.0 ! ! A18 A(4,5,15) 103.0413 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3718 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.3144 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.3751 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1392 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5978 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4168 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.5844 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.9989 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6917 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.43 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.877 -DE/DX = 0.0 ! ! A31 A(5,15,16) 96.6889 -DE/DX = 0.0 ! ! A32 A(5,15,17) 106.6385 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5753 -DE/DX = 0.0 ! ! A34 A(2,16,15) 117.0816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.317 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.1677 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -62.7865 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -129.3341 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.1812 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 115.5624 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0917 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 177.7539 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.1311 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4689 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2524 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 125.3157 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 175.9607 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -4.4711 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) 62.705 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) -117.7268 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) 52.9899 -DE/DX = 0.0 ! ! D18 D(3,2,16,15) -63.561 -DE/DX = 0.0 ! ! D19 D(9,2,16,15) 175.6733 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.2204 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -173.0648 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -173.331 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 7.3838 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.595 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -179.4425 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.8979 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.0645 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2118 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.5566 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) -66.0125 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -135.4838 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -6.139 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) 113.2918 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.6625 -DE/DX = 0.0 ! ! D35 D(3,4,11,19) -0.1062 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) 1.1199 -DE/DX = 0.0 ! ! D37 D(5,4,11,19) -179.3238 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6773 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 131.4977 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 179.8452 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 2.0202 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) 59.7321 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) -118.0929 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 58.4881 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) 173.4157 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -57.7504 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 57.1771 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) -179.8573 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) -64.9298 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) 3.9207 -DE/DX = 0.0 ! ! D51 D(17,15,16,2) -106.958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.2617185429,-1.8840740686,0.796209786|C,0.5 400542309,-1.3449038869,-0.5841225528|C,1.4494682672,-0.1217540772,-0. 4503019942|C,0.8824818116,0.8927128624,0.4747720657|C,-0.3660199183,0. 4119257034,1.1677513261|C,-0.1975116688,-0.9816379618,1.6787689369|H,2 .9886389157,-0.7822873609,-1.7649897399|H,0.4136687131,-2.9355129714,0 .9902400813|H,0.8884532716,-2.0977348925,-1.3187023264|C,2.6105010276, -0.0204345351,-1.0971093666|C,1.3932591187,2.1102076494,0.6783135997|H ,-0.7480631429,1.114792426,1.9294875692|H,-0.4824105689,-1.1969589672, 2.7020944061|H,0.9682564376,2.8317922618,1.3599679166|S,-1.5972838164, 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179,-0.00001575,0.00003043,-0.00000202,0.00000200,-0.00000192,0.000002 40,-0.00000102,-0.00000680,0.00000170,0.00001095,-0.00001528,-0.000003 42,0.00000517,0.00000371,-0.00001393,0.00001147,0.00001461,0.00000698, -0.00000716,0.00000654,-0.00000398,-0.00000456,-0.00001310,0.00001411, -0.00000182,0.00000262,0.00000060,0.00004472,0.00002683,-0.00003910,-0 .00001681,0.00001017,-0.00001698,-0.00005540,-0.00003198,0.00002936,0. 00000257,0.00000002,0.00000292,-0.00000244,0.00000144,-0.00000218|||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:48:59 2017.