Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3408. 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 09-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo product.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 -1.0947 2.71721 -2.16223 C -0.07019 2.59883 -1.222 C 0.13464 1.38396 -0.54571 C -0.69136 0.28216 -0.84202 C -1.7157 0.40834 -1.78919 C -1.92303 1.62457 -2.44258 H 0.73366 1.41816 1.50463 H -1.25076 3.66363 -2.67838 H 0.56683 3.45471 -1.007 C 1.18507 1.28 0.4968 C -0.42645 -1.03459 -0.16917 H -2.35203 -0.44565 -2.01898 H -2.7242 1.72119 -3.17298 H -0.901 -1.89414 -0.68429 S 2.08744 -0.32506 0.47298 O 3.15764 -0.32517 -0.5274 O 0.97081 -1.33519 -0.27023 H -0.73359 -1.0378 0.8944 H 1.94144 2.0826 0.41465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5022 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1129 estimate D2E/DX2 ! ! R14 R(10,15) 1.8415 estimate D2E/DX2 ! ! R15 R(10,19) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,17) 1.4328 estimate D2E/DX2 ! ! R18 R(11,18) 1.107 estimate D2E/DX2 ! ! R19 R(15,16) 1.465 estimate D2E/DX2 ! ! R20 R(15,17) 1.6792 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2148 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8755 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9097 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2982 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7398 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9601 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3053 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1258 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5447 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0392 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2088 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7136 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2321 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9398 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.828 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9003 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0521 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0468 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.9049 estimate D2E/DX2 ! ! A20 A(3,10,15) 113.512 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.4076 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.5832 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.7492 estimate D2E/DX2 ! ! A24 A(15,10,19) 107.2451 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.325 estimate D2E/DX2 ! ! A26 A(4,11,17) 108.922 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.5772 estimate D2E/DX2 ! ! A28 A(14,11,17) 102.8244 estimate D2E/DX2 ! ! A29 A(14,11,18) 108.9867 estimate D2E/DX2 ! ! A30 A(17,11,18) 109.7377 estimate D2E/DX2 ! ! A31 A(10,15,16) 111.5235 estimate D2E/DX2 ! ! A32 A(10,15,17) 101.7828 estimate D2E/DX2 ! ! A33 A(16,15,17) 100.574 estimate D2E/DX2 ! ! A34 A(11,17,15) 119.4106 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2493 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7509 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6656 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1641 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6251 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7147 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.46 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9764 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2437 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5231 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2568 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8379 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.9266 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3745 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8609 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 96.9536 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -141.2334 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -19.2893 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -81.2442 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 40.5688 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 162.5129 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0269 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8447 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.7573 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.1143 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -161.9102 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -48.1231 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 73.8266 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 15.8388 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 129.626 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -108.4243 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.7618 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.5779 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.1099 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5503 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 82.6608 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -23.8248 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -154.793 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 98.7215 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -42.112 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -148.5976 estimate D2E/DX2 ! ! D43 D(4,11,17,15) 63.2407 estimate D2E/DX2 ! ! D44 D(14,11,17,15) -176.2744 estimate D2E/DX2 ! ! D45 D(18,11,17,15) -60.4142 estimate D2E/DX2 ! ! D46 D(10,15,17,11) -26.6867 estimate D2E/DX2 ! ! D47 D(16,15,17,11) -141.5335 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094698 2.717205 -2.162228 2 6 0 -0.070193 2.598833 -1.222001 3 6 0 0.134638 1.383961 -0.545707 4 6 0 -0.691365 0.282162 -0.842021 5 6 0 -1.715702 0.408337 -1.789188 6 6 0 -1.923032 1.624566 -2.442582 7 1 0 0.733662 1.418163 1.504631 8 1 0 -1.250757 3.663633 -2.678380 9 1 0 0.566827 3.454705 -1.006998 10 6 0 1.185068 1.279997 0.496804 11 6 0 -0.426448 -1.034586 -0.169171 12 1 0 -2.352025 -0.445652 -2.018982 13 1 0 -2.724205 1.721192 -3.172983 14 1 0 -0.900997 -1.894140 -0.684287 15 16 0 2.087435 -0.325057 0.472982 16 8 0 3.157638 -0.325173 -0.527403 17 8 0 0.970808 -1.335193 -0.270228 18 1 0 -0.733588 -1.037798 0.894400 19 1 0 1.941439 2.082596 0.414648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395582 0.000000 3 C 2.429391 1.405433 0.000000 4 C 2.799117 2.428416 1.408560 0.000000 5 C 2.419851 2.797798 2.433484 1.400826 0.000000 6 C 1.399499 2.423226 2.808919 2.425046 1.396110 7 H 4.298403 3.078099 2.136326 2.971191 4.227100 8 H 1.089262 2.156054 3.415335 3.888377 3.406433 9 H 2.153863 1.088365 2.165077 3.416913 3.886145 10 C 3.785941 2.503857 1.483591 2.511798 3.794736 11 C 4.300555 3.799619 2.511169 1.502243 2.523620 12 H 3.406620 3.887265 3.420748 2.161653 1.089500 13 H 2.160778 3.408865 3.897343 3.411250 2.157673 14 H 4.846271 4.600672 3.440595 2.192058 2.680663 15 S 5.130854 4.009671 2.787811 3.133636 4.485436 16 O 5.478237 4.410348 3.472752 3.909305 5.087198 17 O 4.926247 4.179249 2.858124 2.388640 3.544640 18 H 4.855247 4.259616 2.948329 2.181567 3.202733 19 H 4.032510 2.644198 2.162153 3.428182 4.586362 6 7 8 9 10 6 C 0.000000 7 H 4.762470 0.000000 8 H 2.159941 5.145643 0.000000 9 H 3.407302 3.237842 2.478060 0.000000 10 C 4.291737 1.112912 4.657978 2.715326 0.000000 11 C 3.805161 3.188016 5.389701 4.673573 2.897897 12 H 2.156218 5.040945 4.305093 4.975601 4.670982 13 H 1.088439 5.824839 2.487721 4.304353 5.380001 14 H 4.064167 4.293579 5.915030 5.555970 3.977662 15 S 5.327794 2.436353 6.081468 4.334650 1.841476 16 O 5.769107 3.611654 6.322279 4.607580 2.741642 17 O 4.674784 3.284408 5.976856 4.863040 2.733765 18 H 4.431524 2.925226 5.927535 5.048661 3.035045 19 H 4.827803 1.757345 4.717691 2.406931 1.105898 11 12 13 14 15 11 C 0.000000 12 H 2.734317 0.000000 13 H 4.679411 2.483033 0.000000 14 H 1.108772 2.446428 4.752717 0.000000 15 S 2.689870 5.092468 6.374329 3.568196 0.000000 16 O 3.671140 5.709265 6.766297 4.354169 1.464959 17 O 1.432795 3.858839 5.605408 1.996877 1.679165 18 H 1.107036 3.384933 5.302658 1.803774 2.940028 19 H 3.957848 5.545127 5.896604 5.010143 2.412781 16 17 18 19 16 O 0.000000 17 O 2.422500 0.000000 18 H 4.203689 2.085610 0.000000 19 H 2.857263 3.618352 4.137970 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860915 -1.010194 -0.278593 2 6 0 1.609959 -1.495474 0.105153 3 6 0 0.556435 -0.605285 0.375136 4 6 0 0.770861 0.779709 0.234225 5 6 0 2.028673 1.258632 -0.154174 6 6 0 3.074201 0.367392 -0.402538 7 1 0 -0.813711 -1.055946 1.951047 8 1 0 3.674122 -1.706084 -0.480888 9 1 0 1.453791 -2.568116 0.203078 10 6 0 -0.753755 -1.121777 0.841702 11 6 0 -0.375291 1.725246 0.455651 12 1 0 2.192030 2.330087 -0.265126 13 1 0 4.052200 0.743180 -0.697499 14 1 0 -0.203908 2.731742 0.023255 15 16 0 -2.194140 -0.228195 0.122096 16 8 0 -2.530534 -0.735816 -1.210294 17 8 0 -1.513879 1.254554 -0.275764 18 1 0 -0.636843 1.832818 1.525954 19 1 0 -0.888119 -2.195972 0.615731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1125451 0.7301442 0.6064052 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 342.0615149379 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) = -0.699370588422E-01 A.U. after 22 cycles NFock= 21 Conv=0.37D-08 -V/T= 0.9980 ********************************************************************** 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 -- -1.15757 -1.10857 -1.07128 -1.00212 -0.97819 Alpha occ. eigenvalues -- -0.91459 -0.86980 -0.80423 -0.78586 -0.71512 Alpha occ. eigenvalues -- -0.65147 -0.62327 -0.60775 -0.58344 -0.55707 Alpha occ. eigenvalues -- -0.54595 -0.53174 -0.52147 -0.51728 -0.49022 Alpha occ. eigenvalues -- -0.47680 -0.46144 -0.45669 -0.44573 -0.41026 Alpha occ. eigenvalues -- -0.39766 -0.36094 -0.35387 -0.31944 Alpha virt. eigenvalues -- -0.00149 0.00305 0.01296 0.02720 0.04590 Alpha virt. eigenvalues -- 0.08769 0.11385 0.12582 0.13572 0.15982 Alpha virt. eigenvalues -- 0.16760 0.17252 0.17632 0.17679 0.18286 Alpha virt. eigenvalues -- 0.18784 0.19723 0.19952 0.20496 0.20780 Alpha virt. eigenvalues -- 0.20896 0.21271 0.21917 0.22224 0.22539 Alpha virt. eigenvalues -- 0.22850 0.24214 0.27100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.108456 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.893074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108577 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.120883 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168486 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 0.809993 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854538 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845644 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.622447 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.999555 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852676 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 0.849612 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844251 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.796639 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.657822 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.575798 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881994 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 0.805735 Mulliken charges: 1 1 C -0.108456 2 C -0.203820 3 C 0.106926 4 C -0.108577 5 C -0.120883 6 C -0.168486 7 H 0.190007 8 H 0.145462 9 H 0.154356 10 C -0.622447 11 C 0.000445 12 H 0.147324 13 H 0.150388 14 H 0.155749 15 S 1.203361 16 O -0.657822 17 O -0.575798 18 H 0.118006 19 H 0.194265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037006 2 C -0.049464 3 C 0.106926 4 C -0.108577 5 C 0.026441 6 C -0.018098 10 C -0.238175 11 C 0.274200 15 S 1.203361 16 O -0.657822 17 O -0.575798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1463 Y= 0.2461 Z= 5.0250 Tot= 5.4697 N-N= 3.420615149379D+02 E-N=-6.124306494667D+02 KE=-3.439261464592D+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 -0.000129124 -0.000088319 -0.000054803 2 6 -0.000443887 0.000003555 0.000447694 3 6 -0.000540160 0.001168034 -0.000848749 4 6 -0.001082019 0.000677213 0.000185368 5 6 0.000035220 -0.000124577 0.000217940 6 6 -0.000142199 0.000117942 0.000050680 7 1 0.001576754 -0.002386300 -0.002359380 8 1 0.000101132 -0.000050299 -0.000101460 9 1 0.000335158 -0.000132145 -0.000278124 10 6 0.001759763 -0.002077297 0.002945546 11 6 0.004129589 0.003176232 -0.001072714 12 1 0.000174881 0.000042087 -0.000148706 13 1 0.000129164 -0.000039718 -0.000044129 14 1 0.000550519 -0.000208691 -0.000472445 15 16 0.008389154 0.004283722 -0.002696469 16 8 0.000142205 0.006956821 0.004671278 17 8 -0.015027917 -0.012713645 0.001516096 18 1 0.000034530 0.000120715 -0.000714052 19 1 0.000007236 0.001274668 -0.001243571 ------------------------------------------------------------------- Cartesian Forces: Max 0.015027917 RMS 0.003306763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013020378 RMS 0.002061158 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00753 0.01291 0.01455 0.01655 0.02071 Eigenvalues --- 0.02087 0.02104 0.02116 0.02117 0.02122 Eigenvalues --- 0.02130 0.04197 0.05956 0.06451 0.06979 Eigenvalues --- 0.07339 0.10186 0.11285 0.11564 0.11815 Eigenvalues --- 0.15393 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18995 0.21999 0.22277 0.22779 0.23280 Eigenvalues --- 0.23886 0.24635 0.31316 0.32294 0.32730 Eigenvalues --- 0.32916 0.33002 0.33038 0.34870 0.34898 Eigenvalues --- 0.34994 0.35002 0.36820 0.38944 0.40363 Eigenvalues --- 0.41500 0.44335 0.45289 0.45847 0.46185 Eigenvalues --- 0.89559 RFO step: Lambda=-2.85078649D-03 EMin= 7.53326432D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02619371 RMS(Int)= 0.00069403 Iteration 2 RMS(Cart)= 0.00070557 RMS(Int)= 0.00023658 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00023658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 0.00010 0.00000 0.00028 0.00029 2.63755 R2 2.64467 -0.00004 0.00000 0.00004 0.00005 2.64472 R3 2.05841 -0.00001 0.00000 -0.00003 -0.00003 2.05838 R4 2.65588 -0.00019 0.00000 -0.00049 -0.00049 2.65540 R5 2.05671 0.00004 0.00000 0.00011 0.00011 2.05682 R6 2.66179 0.00015 0.00000 -0.00211 -0.00214 2.65966 R7 2.80358 0.00106 0.00000 0.00126 0.00129 2.80487 R8 2.64718 -0.00019 0.00000 -0.00046 -0.00047 2.64671 R9 2.83883 0.00075 0.00000 0.00135 0.00132 2.84014 R10 2.63826 0.00004 0.00000 0.00015 0.00015 2.63842 R11 2.05886 -0.00010 0.00000 -0.00030 -0.00030 2.05856 R12 2.05685 -0.00007 0.00000 -0.00020 -0.00020 2.05666 R13 2.10310 -0.00307 0.00000 -0.00943 -0.00943 2.09367 R14 3.47988 -0.00301 0.00000 -0.01443 -0.01447 3.46541 R15 2.08985 0.00102 0.00000 0.00307 0.00307 2.09291 R16 2.09527 0.00015 0.00000 0.00044 0.00044 2.09572 R17 2.70759 -0.00363 0.00000 -0.00560 -0.00552 2.70207 R18 2.09200 -0.00070 0.00000 -0.00210 -0.00210 2.08990 R19 2.76837 -0.00309 0.00000 -0.00344 -0.00344 2.76494 R20 3.17316 0.01302 0.00000 0.03603 0.03603 3.20919 A1 2.09814 0.00003 0.00000 0.00005 0.00006 2.09820 A2 2.09222 -0.00002 0.00000 -0.00006 -0.00007 2.09215 A3 2.09282 -0.00001 0.00000 0.00002 0.00001 2.09282 A4 2.09960 -0.00006 0.00000 -0.00072 -0.00075 2.09885 A5 2.08985 0.00009 0.00000 0.00078 0.00074 2.09059 A6 2.09370 -0.00003 0.00000 0.00006 0.00001 2.09371 A7 2.08227 0.00004 0.00000 0.00080 0.00080 2.08307 A8 2.09659 0.00064 0.00000 0.00416 0.00418 2.10077 A9 2.10390 -0.00069 0.00000 -0.00467 -0.00474 2.09916 A10 2.09508 0.00002 0.00000 0.00045 0.00048 2.09556 A11 2.08059 -0.00006 0.00000 -0.00175 -0.00194 2.07865 A12 2.10685 0.00005 0.00000 0.00176 0.00184 2.10869 A13 2.09845 -0.00002 0.00000 -0.00048 -0.00050 2.09794 A14 2.09334 0.00004 0.00000 0.00044 0.00045 2.09380 A15 2.09139 -0.00002 0.00000 0.00003 0.00004 2.09143 A16 2.09265 0.00000 0.00000 -0.00004 -0.00004 2.09262 A17 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A18 2.09521 0.00000 0.00000 0.00002 0.00002 2.09523 A19 1.91820 -0.00054 0.00000 0.00871 0.00911 1.92731 A20 1.98116 0.00242 0.00000 -0.00064 -0.00132 1.97984 A21 1.96188 -0.00096 0.00000 -0.01113 -0.01115 1.95073 A22 1.89513 -0.00168 0.00000 -0.01265 -0.01258 1.88256 A23 1.82822 0.00098 0.00000 0.01027 0.01023 1.83845 A24 1.87178 -0.00037 0.00000 0.00596 0.00631 1.87809 A25 1.97789 0.00020 0.00000 -0.00066 -0.00060 1.97729 A26 1.90105 0.00194 0.00000 0.02059 0.02060 1.92164 A27 1.96484 -0.00105 0.00000 -0.00778 -0.00784 1.95700 A28 1.79463 -0.00170 0.00000 -0.01077 -0.01057 1.78405 A29 1.90218 0.00038 0.00000 -0.00040 -0.00043 1.90174 A30 1.91528 0.00022 0.00000 -0.00098 -0.00118 1.91411 A31 1.94645 -0.00620 0.00000 -0.03125 -0.03169 1.91477 A32 1.77644 -0.00152 0.00000 0.00821 0.00735 1.78379 A33 1.75535 0.00682 0.00000 0.06701 0.06787 1.82322 A34 2.08411 -0.00198 0.00000 -0.00577 -0.00693 2.07718 D1 -0.00435 0.00023 0.00000 0.00364 0.00359 -0.00076 D2 -3.13724 -0.00015 0.00000 -0.01279 -0.01287 3.13307 D3 3.13576 0.00029 0.00000 0.00950 0.00950 -3.13793 D4 0.00286 -0.00009 0.00000 -0.00693 -0.00696 -0.00410 D5 -0.01091 0.00002 0.00000 -0.00026 -0.00025 -0.01116 D6 3.13661 0.00002 0.00000 0.00328 0.00330 3.13992 D7 3.13217 -0.00004 0.00000 -0.00613 -0.00616 3.12601 D8 -0.00349 -0.00003 0.00000 -0.00259 -0.00260 -0.00610 D9 0.01704 -0.00034 0.00000 -0.00427 -0.00423 0.01281 D10 -3.09349 0.00013 0.00000 -0.01465 -0.01485 -3.10833 D11 -3.13327 0.00004 0.00000 0.01220 0.01226 -3.12101 D12 0.03939 0.00052 0.00000 0.00182 0.00165 0.04103 D13 -0.01462 0.00020 0.00000 0.00157 0.00159 -0.01304 D14 3.08795 0.00062 0.00000 0.01502 0.01495 3.10290 D15 3.09577 -0.00025 0.00000 0.01216 0.01235 3.10812 D16 -0.08484 0.00017 0.00000 0.02561 0.02572 -0.05912 D17 1.69216 0.00117 0.00000 0.03549 0.03550 1.72766 D18 -2.46499 0.00027 0.00000 0.02509 0.02500 -2.43999 D19 -0.33666 0.00088 0.00000 0.02395 0.02383 -0.31283 D20 -1.41798 0.00163 0.00000 0.02487 0.02469 -1.39329 D21 0.70806 0.00074 0.00000 0.01447 0.01418 0.72224 D22 2.83639 0.00134 0.00000 0.01333 0.01302 2.84941 D23 -0.00047 0.00005 0.00000 0.00176 0.00171 0.00124 D24 3.13888 -0.00004 0.00000 -0.00173 -0.00176 3.13712 D25 -3.10245 -0.00038 0.00000 -0.01181 -0.01180 -3.11425 D26 0.03690 -0.00047 0.00000 -0.01531 -0.01528 0.02163 D27 -2.82587 -0.00051 0.00000 -0.02126 -0.02112 -2.84699 D28 -0.83991 -0.00128 0.00000 -0.02202 -0.02159 -0.86149 D29 1.28852 -0.00034 0.00000 -0.01393 -0.01381 1.27471 D30 0.27644 -0.00009 0.00000 -0.00774 -0.00769 0.26875 D31 2.26240 -0.00086 0.00000 -0.00851 -0.00815 2.25425 D32 -1.89236 0.00009 0.00000 -0.00042 -0.00037 -1.89273 D33 0.01330 -0.00016 0.00000 -0.00243 -0.00240 0.01090 D34 -3.13423 -0.00016 0.00000 -0.00597 -0.00595 -3.14018 D35 -3.12606 -0.00007 0.00000 0.00106 0.00107 -3.12498 D36 0.00961 -0.00007 0.00000 -0.00248 -0.00248 0.00712 D37 1.44270 0.00365 0.00000 0.00743 0.00697 1.44967 D38 -0.41582 -0.00124 0.00000 -0.06144 -0.06170 -0.47752 D39 -2.70165 0.00336 0.00000 0.00893 0.00861 -2.69304 D40 1.72301 -0.00153 0.00000 -0.05994 -0.06006 1.66296 D41 -0.73499 0.00351 0.00000 0.01773 0.01750 -0.71749 D42 -2.59352 -0.00138 0.00000 -0.05114 -0.05116 -2.64468 D43 1.10376 -0.00103 0.00000 -0.05397 -0.05401 1.04975 D44 -3.07657 -0.00081 0.00000 -0.05086 -0.05083 -3.12740 D45 -1.05443 -0.00115 0.00000 -0.05721 -0.05714 -1.11157 D46 -0.46577 0.00171 0.00000 0.08539 0.08538 -0.38039 D47 -2.47023 0.00661 0.00000 0.09501 0.09429 -2.37594 Item Value Threshold Converged? Maximum Force 0.013020 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.156438 0.001800 NO RMS Displacement 0.026172 0.001200 NO Predicted change in Energy=-1.479605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089470 2.716368 -2.161448 2 6 0 -0.071543 2.598850 -1.213774 3 6 0 0.131551 1.382585 -0.539999 4 6 0 -0.691062 0.281128 -0.841595 5 6 0 -1.710700 0.406669 -1.793536 6 6 0 -1.914715 1.622970 -2.448009 7 1 0 0.744758 1.366195 1.509911 8 1 0 -1.239161 3.661117 -2.682505 9 1 0 0.571188 3.451373 -1.002202 10 6 0 1.185791 1.267010 0.498406 11 6 0 -0.436648 -1.030995 -0.154257 12 1 0 -2.343740 -0.448088 -2.028736 13 1 0 -2.708636 1.718074 -3.186333 14 1 0 -0.921789 -1.891424 -0.658432 15 16 0 2.099496 -0.321763 0.436477 16 8 0 3.159658 -0.242390 -0.568778 17 8 0 0.949422 -1.371080 -0.241941 18 1 0 -0.749190 -1.013117 0.906437 19 1 0 1.929294 2.084269 0.421622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395734 0.000000 3 C 2.428778 1.405176 0.000000 4 C 2.798416 2.427788 1.407430 0.000000 5 C 2.419916 2.797967 2.432623 1.400576 0.000000 6 C 1.399524 2.423420 2.808112 2.424549 1.396190 7 H 4.320444 3.099072 2.139725 2.961170 4.226432 8 H 1.089247 2.156135 3.414805 3.887633 3.406471 9 H 2.154500 1.088421 2.164900 3.416068 3.886315 10 C 3.788440 2.507239 1.484273 2.508016 3.792472 11 C 4.300898 3.798902 2.509386 1.502939 2.525336 12 H 3.406551 3.887272 3.419762 2.161576 1.089344 13 H 2.160713 3.408961 3.896446 3.410749 2.157670 14 H 4.849631 4.603682 3.441321 2.192434 2.681804 15 S 5.113605 3.995838 2.780489 3.127964 4.474501 16 O 5.417188 4.350784 3.436685 3.895708 5.063763 17 O 4.954677 4.212740 2.887980 2.404281 3.555853 18 H 4.841154 4.242736 2.933815 2.175791 3.198461 19 H 4.023026 2.634893 2.156144 3.422470 4.579391 6 7 8 9 10 6 C 0.000000 7 H 4.775340 0.000000 8 H 2.159955 5.174839 0.000000 9 H 3.407805 3.269374 2.478866 0.000000 10 C 4.291994 1.107922 4.661582 2.720479 0.000000 11 C 3.806509 3.148285 5.389989 4.671870 2.887751 12 H 2.156186 5.035124 4.305006 4.975578 4.667505 13 H 1.088336 5.839902 2.487693 4.304881 5.380272 14 H 4.066873 4.253372 5.918472 5.558114 3.969367 15 S 5.311887 2.415943 6.061189 4.317647 1.833819 16 O 5.723665 3.569347 6.249385 4.531215 2.704315 17 O 4.694077 3.256309 6.005769 4.896643 2.750182 18 H 4.422637 2.873532 5.913463 5.031696 3.018214 19 H 4.819128 1.761570 4.707565 2.395976 1.107522 11 12 13 14 15 11 C 0.000000 12 H 2.736869 0.000000 13 H 4.681109 2.483029 0.000000 14 H 1.109005 2.445996 4.755163 0.000000 15 S 2.698889 5.082872 6.356399 3.576426 0.000000 16 O 3.705016 5.697472 6.718026 4.402904 1.463141 17 O 1.429873 3.858688 5.620827 1.986367 1.698230 18 H 1.105927 3.387786 5.296187 1.802784 2.968812 19 H 3.954009 5.538584 5.887430 5.010123 2.412090 16 17 18 19 16 O 0.000000 17 O 2.503180 0.000000 18 H 4.248455 2.081391 0.000000 19 H 2.812121 3.652383 4.123484 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849320 -1.021365 -0.262727 2 6 0 1.599556 -1.494403 0.140256 3 6 0 0.550593 -0.594856 0.395228 4 6 0 0.768565 0.785157 0.225194 5 6 0 2.025444 1.252451 -0.179163 6 6 0 3.066273 0.352651 -0.416608 7 1 0 -0.853266 -0.980350 1.963347 8 1 0 3.657048 -1.724445 -0.462008 9 1 0 1.436361 -2.564910 0.249993 10 6 0 -0.766854 -1.092065 0.864464 11 6 0 -0.371289 1.738396 0.450795 12 1 0 2.191154 2.320603 -0.314303 13 1 0 4.042313 0.718638 -0.729457 14 1 0 -0.195404 2.743100 0.015447 15 16 0 -2.189040 -0.224986 0.097358 16 8 0 -2.480575 -0.815529 -1.209182 17 8 0 -1.529128 1.297688 -0.263153 18 1 0 -0.615392 1.849373 1.523721 19 1 0 -0.890195 -2.175306 0.669574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0794292 0.7358851 0.6085004 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9722200028 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008422 0.001400 -0.000112 Ang= 0.98 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) = -0.720381684717E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 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 0.000042043 -0.000072431 -0.000013135 2 6 0.000342599 -0.000225774 -0.000365725 3 6 -0.000248952 0.001130634 -0.000669684 4 6 -0.000973721 -0.000444723 0.000783144 5 6 0.000069708 -0.000211462 -0.000067783 6 6 -0.000002805 0.000041684 0.000034939 7 1 0.000016377 -0.000679150 -0.000384001 8 1 -0.000058924 0.000043129 0.000080391 9 1 -0.000053166 0.000054667 0.000091009 10 6 0.000258829 -0.000443808 0.001114527 11 6 0.002701589 0.002348823 -0.002506078 12 1 0.000074609 -0.000023374 -0.000087672 13 1 -0.000005370 0.000003307 0.000008708 14 1 -0.000395263 -0.000211223 -0.000558631 15 16 0.005970122 -0.000952949 -0.004066755 16 8 -0.002471861 0.003372007 0.003009086 17 8 -0.005569174 -0.004439731 0.003810551 18 1 0.000131183 -0.000006852 0.000172448 19 1 0.000172177 0.000717226 -0.000385340 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970122 RMS 0.001733514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004364822 RMS 0.000922420 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-03 DEPred=-1.48D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7639D-01 Trust test= 1.42D+00 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00605 0.01286 0.01417 0.01653 0.01876 Eigenvalues --- 0.02078 0.02095 0.02108 0.02117 0.02118 Eigenvalues --- 0.02134 0.04032 0.05618 0.06473 0.06989 Eigenvalues --- 0.07307 0.10157 0.10569 0.11657 0.11879 Eigenvalues --- 0.13525 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18975 0.22000 0.22273 0.22800 0.23602 Eigenvalues --- 0.23731 0.24625 0.31317 0.32396 0.32729 Eigenvalues --- 0.32930 0.33007 0.33128 0.34871 0.34898 Eigenvalues --- 0.34994 0.35002 0.37235 0.38723 0.40366 Eigenvalues --- 0.41503 0.44313 0.45289 0.45847 0.46185 Eigenvalues --- 0.89359 RFO step: Lambda=-1.21262815D-03 EMin= 6.04859485D-03 Quartic linear search produced a step of 1.02232. Iteration 1 RMS(Cart)= 0.06155511 RMS(Int)= 0.00414517 Iteration 2 RMS(Cart)= 0.00564557 RMS(Int)= 0.00128087 Iteration 3 RMS(Cart)= 0.00004158 RMS(Int)= 0.00128037 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63755 0.00001 0.00029 0.00000 0.00039 2.63795 R2 2.64472 0.00008 0.00005 0.00088 0.00113 2.64584 R3 2.05838 0.00001 -0.00003 0.00006 0.00003 2.05841 R4 2.65540 -0.00015 -0.00050 -0.00074 -0.00133 2.65407 R5 2.05682 0.00003 0.00011 0.00009 0.00020 2.05702 R6 2.65966 0.00025 -0.00218 -0.00105 -0.00318 2.65648 R7 2.80487 0.00071 0.00132 -0.00077 0.00071 2.80558 R8 2.64671 -0.00008 -0.00048 -0.00020 -0.00078 2.64592 R9 2.84014 -0.00044 0.00135 -0.00334 -0.00191 2.83824 R10 2.63842 0.00006 0.00015 0.00054 0.00079 2.63921 R11 2.05856 -0.00001 -0.00030 0.00017 -0.00013 2.05843 R12 2.05666 0.00000 -0.00020 0.00012 -0.00008 2.05658 R13 2.09367 -0.00042 -0.00964 0.00390 -0.00574 2.08793 R14 3.46541 0.00018 -0.01479 0.00926 -0.00593 3.45949 R15 2.09291 0.00067 0.00314 0.00191 0.00505 2.09796 R16 2.09572 0.00059 0.00045 0.00326 0.00371 2.09943 R17 2.70207 -0.00163 -0.00564 -0.00024 -0.00562 2.69644 R18 2.08990 0.00013 -0.00214 0.00220 0.00006 2.08996 R19 2.76494 -0.00368 -0.00351 -0.00576 -0.00928 2.75566 R20 3.20919 0.00360 0.03683 -0.00248 0.03413 3.24332 A1 2.09820 0.00007 0.00006 0.00058 0.00072 2.09892 A2 2.09215 -0.00005 -0.00007 -0.00043 -0.00055 2.09160 A3 2.09282 -0.00002 0.00001 -0.00014 -0.00018 2.09265 A4 2.09885 -0.00012 -0.00076 -0.00251 -0.00352 2.09533 A5 2.09059 0.00006 0.00076 0.00112 0.00194 2.09253 A6 2.09371 0.00006 0.00001 0.00150 0.00158 2.09529 A7 2.08307 0.00009 0.00082 0.00259 0.00357 2.08664 A8 2.10077 0.00042 0.00428 0.00761 0.01282 2.11359 A9 2.09916 -0.00051 -0.00485 -0.01007 -0.01621 2.08295 A10 2.09556 0.00004 0.00049 0.00017 0.00080 2.09636 A11 2.07865 -0.00010 -0.00198 -0.00361 -0.00703 2.07162 A12 2.10869 0.00007 0.00188 0.00369 0.00652 2.11521 A13 2.09794 -0.00013 -0.00051 -0.00187 -0.00262 2.09533 A14 2.09380 0.00007 0.00046 0.00090 0.00147 2.09527 A15 2.09143 0.00006 0.00004 0.00100 0.00116 2.09259 A16 2.09262 0.00006 -0.00004 0.00105 0.00108 2.09370 A17 2.09530 -0.00003 0.00000 -0.00050 -0.00054 2.09475 A18 2.09523 -0.00003 0.00002 -0.00050 -0.00052 2.09471 A19 1.92731 -0.00019 0.00931 0.00339 0.01444 1.94175 A20 1.97984 0.00074 -0.00135 -0.01209 -0.01761 1.96222 A21 1.95073 -0.00050 -0.01140 -0.00234 -0.01326 1.93747 A22 1.88256 -0.00035 -0.01286 0.01146 -0.00098 1.88157 A23 1.83845 0.00036 0.01046 0.00291 0.01301 1.85146 A24 1.87809 -0.00009 0.00645 -0.00187 0.00653 1.88462 A25 1.97729 -0.00036 -0.00062 -0.00468 -0.00484 1.97244 A26 1.92164 0.00127 0.02106 0.01487 0.03436 1.95600 A27 1.95700 -0.00045 -0.00802 -0.00580 -0.01371 1.94329 A28 1.78405 -0.00042 -0.01081 0.00524 -0.00422 1.77983 A29 1.90174 0.00026 -0.00044 -0.00094 -0.00164 1.90010 A30 1.91411 -0.00031 -0.00120 -0.00798 -0.00949 1.90462 A31 1.91477 -0.00359 -0.03239 -0.02095 -0.05323 1.86153 A32 1.78379 -0.00081 0.00751 -0.00190 -0.00121 1.78258 A33 1.82322 0.00309 0.06939 0.00268 0.07529 1.89851 A34 2.07718 -0.00036 -0.00709 0.01136 -0.00264 2.07453 D1 -0.00076 -0.00003 0.00367 -0.00805 -0.00462 -0.00538 D2 3.13307 0.00009 -0.01316 0.00746 -0.00602 3.12705 D3 -3.13793 -0.00008 0.00971 -0.01301 -0.00336 -3.14129 D4 -0.00410 0.00003 -0.00712 0.00250 -0.00476 -0.00886 D5 -0.01116 0.00003 -0.00026 0.00505 0.00483 -0.00633 D6 3.13992 0.00000 0.00338 -0.00112 0.00240 -3.14086 D7 3.12601 0.00008 -0.00630 0.01001 0.00356 3.12957 D8 -0.00610 0.00006 -0.00266 0.00384 0.00114 -0.00496 D9 0.01281 -0.00001 -0.00433 0.00346 -0.00065 0.01216 D10 -3.10833 0.00014 -0.01518 -0.00365 -0.01966 -3.12799 D11 -3.12101 -0.00012 0.01253 -0.01207 0.00075 -3.12026 D12 0.04103 0.00003 0.00168 -0.01918 -0.01826 0.02278 D13 -0.01304 0.00004 0.00162 0.00408 0.00572 -0.00731 D14 3.10290 0.00011 0.01528 0.01552 0.03023 3.13313 D15 3.10812 -0.00010 0.01263 0.01140 0.02474 3.13286 D16 -0.05912 -0.00003 0.02629 0.02284 0.04924 -0.00988 D17 1.72766 0.00031 0.03629 0.03777 0.07425 1.80191 D18 -2.43999 0.00024 0.02555 0.04663 0.07110 -2.36889 D19 -0.31283 0.00030 0.02437 0.03345 0.05719 -0.25563 D20 -1.39329 0.00046 0.02524 0.03044 0.05505 -1.33824 D21 0.72224 0.00039 0.01450 0.03931 0.05190 0.77414 D22 2.84941 0.00044 0.01331 0.02612 0.03799 2.88740 D23 0.00124 -0.00004 0.00175 -0.00711 -0.00558 -0.00434 D24 3.13712 -0.00005 -0.00180 -0.00004 -0.00198 3.13514 D25 -3.11425 -0.00011 -0.01207 -0.01864 -0.03050 3.13843 D26 0.02163 -0.00011 -0.01562 -0.01157 -0.02691 -0.00528 D27 -2.84699 -0.00042 -0.02159 -0.03413 -0.05482 -2.90180 D28 -0.86149 -0.00034 -0.02207 -0.02101 -0.04102 -0.90251 D29 1.27471 -0.00014 -0.01411 -0.02464 -0.03834 1.23637 D30 0.26875 -0.00035 -0.00786 -0.02266 -0.03012 0.23863 D31 2.25425 -0.00027 -0.00833 -0.00954 -0.01633 2.23792 D32 -1.89273 -0.00007 -0.00038 -0.01317 -0.01365 -1.90638 D33 0.01090 0.00001 -0.00245 0.00253 0.00028 0.01118 D34 -3.14018 0.00003 -0.00608 0.00870 0.00270 -3.13748 D35 -3.12498 0.00001 0.00110 -0.00453 -0.00331 -3.12830 D36 0.00712 0.00004 -0.00254 0.00164 -0.00089 0.00623 D37 1.44967 0.00092 0.00713 -0.10397 -0.09803 1.35164 D38 -0.47752 -0.00086 -0.06307 -0.09847 -0.16189 -0.63941 D39 -2.69304 0.00092 0.00880 -0.09938 -0.09197 -2.78501 D40 1.66296 -0.00086 -0.06140 -0.09388 -0.15582 1.50713 D41 -0.71749 0.00112 0.01789 -0.09138 -0.07414 -0.79163 D42 -2.64468 -0.00066 -0.05230 -0.08588 -0.13800 -2.78268 D43 1.04975 -0.00055 -0.05522 -0.06329 -0.11913 0.93062 D44 -3.12740 -0.00060 -0.05196 -0.05887 -0.11074 3.04505 D45 -1.11157 -0.00063 -0.05842 -0.06059 -0.11851 -1.23008 D46 -0.38039 0.00123 0.08729 0.11285 0.19899 -0.18140 D47 -2.37594 0.00436 0.09639 0.13551 0.23093 -2.14501 Item Value Threshold Converged? Maximum Force 0.004365 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.339650 0.001800 NO RMS Displacement 0.064357 0.001200 NO Predicted change in Energy=-1.167103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069062 2.711319 -2.163161 2 6 0 -0.065446 2.599458 -1.199368 3 6 0 0.129905 1.382937 -0.525232 4 6 0 -0.681264 0.278447 -0.838652 5 6 0 -1.682396 0.395425 -1.810508 6 6 0 -1.880834 1.611851 -2.467352 7 1 0 0.741546 1.262927 1.530421 8 1 0 -1.217338 3.656382 -2.684087 9 1 0 0.571085 3.454083 -0.977254 10 6 0 1.178931 1.243038 0.515992 11 6 0 -0.448347 -1.016169 -0.113729 12 1 0 -2.306388 -0.462748 -2.056862 13 1 0 -2.661673 1.703200 -3.219903 14 1 0 -0.960533 -1.879114 -0.590430 15 16 0 2.128450 -0.312909 0.346157 16 8 0 3.070336 -0.110457 -0.748514 17 8 0 0.919438 -1.419629 -0.162886 18 1 0 -0.768658 -0.949198 0.942709 19 1 0 1.896753 2.088908 0.473966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395942 0.000000 3 C 2.425888 1.404473 0.000000 4 C 2.797065 2.428258 1.405747 0.000000 5 C 2.421551 2.801032 2.431367 1.400161 0.000000 6 C 1.400120 2.424620 2.804870 2.422725 1.396609 7 H 4.361042 3.144726 2.148073 2.933615 4.217803 8 H 1.089263 2.156000 3.412370 3.886315 3.407824 9 H 2.155958 1.088527 2.165320 3.416468 3.889458 10 C 3.793044 2.516110 1.484647 2.495160 3.783945 11 C 4.298793 3.794467 2.501882 1.501930 2.528740 12 H 3.408368 3.890272 3.418766 2.162043 1.089273 13 H 2.160883 3.409726 3.893164 3.409149 2.157697 14 H 4.853590 4.607558 3.440099 2.189675 2.680150 15 S 5.066233 3.960266 2.762136 3.106118 4.435706 16 O 5.205599 4.168937 3.305483 3.772781 4.896143 17 O 5.001996 4.265836 2.934115 2.429480 3.574719 18 H 4.809995 4.204279 2.898468 2.165179 3.197363 19 H 4.017199 2.628865 2.149080 3.412756 4.571325 6 7 8 9 10 6 C 0.000000 7 H 4.793830 0.000000 8 H 2.160395 5.227612 0.000000 9 H 3.409709 3.334465 2.480456 0.000000 10 C 4.289350 1.104883 4.669780 2.736418 0.000000 11 C 3.807630 3.051779 5.388025 4.665626 2.854575 12 H 2.157211 5.013627 4.306585 4.978651 4.655828 13 H 1.088296 5.860147 2.487593 4.306482 5.377630 14 H 4.068984 4.155419 5.923771 5.562237 3.943261 15 S 5.262593 2.410237 6.010985 4.285677 1.830682 16 O 5.516777 3.535956 6.026580 4.359418 2.647326 17 O 4.726728 3.177270 6.057075 4.953546 2.760074 18 H 4.407315 2.742193 5.879314 4.986989 2.963290 19 H 4.811350 1.769984 4.704023 2.393144 1.110194 11 12 13 14 15 11 C 0.000000 12 H 2.744878 0.000000 13 H 4.684239 2.483993 0.000000 14 H 1.110969 2.442917 4.758254 0.000000 15 S 2.710342 5.046260 6.302916 3.587758 0.000000 16 O 3.688414 5.544822 6.500234 4.404662 1.458232 17 O 1.426897 3.861181 5.649936 1.981972 1.716294 18 H 1.105959 3.405682 5.286403 1.803351 3.025553 19 H 3.935274 5.530138 5.879854 5.004220 2.416349 16 17 18 19 16 O 0.000000 17 O 2.585199 0.000000 18 H 4.278037 2.072032 0.000000 19 H 2.776501 3.697372 4.068688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825802 -1.014144 -0.230240 2 6 0 1.585416 -1.479452 0.209745 3 6 0 0.536929 -0.574459 0.442568 4 6 0 0.741919 0.797589 0.215440 5 6 0 1.986645 1.257359 -0.231460 6 6 0 3.029483 0.353902 -0.447723 7 1 0 -0.914811 -0.833587 2.004465 8 1 0 3.636469 -1.719128 -0.409992 9 1 0 1.429528 -2.545674 0.363889 10 6 0 -0.786272 -1.041993 0.927055 11 6 0 -0.395896 1.746951 0.460150 12 1 0 2.142550 2.320039 -0.412897 13 1 0 3.997880 0.712338 -0.791407 14 1 0 -0.220207 2.755722 0.029144 15 16 0 -2.175809 -0.252201 0.034411 16 8 0 -2.276560 -0.920794 -1.257593 17 8 0 -1.587047 1.340939 -0.212420 18 1 0 -0.607538 1.851567 1.540617 19 1 0 -0.886227 -2.141727 0.812494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0165175 0.7550885 0.6224983 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 342.5576346458 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.011269 0.005575 -0.005587 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736106770333E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9979 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 -0.000051203 -0.000314036 -0.000075491 2 6 0.000401933 -0.000228183 -0.000256578 3 6 0.000745288 0.000989067 -0.000373875 4 6 -0.001063720 -0.001429504 0.000749911 5 6 -0.000169163 0.000117110 -0.000185263 6 6 0.000193517 0.000103445 0.000217909 7 1 -0.000940960 0.000605612 0.000396550 8 1 -0.000071792 0.000001121 0.000041311 9 1 -0.000173202 -0.000034883 0.000100965 10 6 -0.000831892 0.002113027 0.001530100 11 6 -0.001065264 -0.000918640 -0.003859608 12 1 0.000134623 -0.000022021 -0.000119569 13 1 0.000037636 0.000002998 -0.000051157 14 1 -0.000517372 0.000182217 -0.000184372 15 16 -0.000058516 -0.004556883 -0.004774541 16 8 -0.000182201 -0.000721825 -0.000461180 17 8 0.003357581 0.005117426 0.005563958 18 1 0.000197116 -0.000346038 0.000916366 19 1 0.000057592 -0.000660010 0.000824564 ------------------------------------------------------------------- Cartesian Forces: Max 0.005563958 RMS 0.001606131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004897574 RMS 0.000822574 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.57D-03 DEPred=-1.17D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 8.4853D-01 1.5718D+00 Trust test= 1.35D+00 RLast= 5.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00316 0.01273 0.01414 0.01654 0.01760 Eigenvalues --- 0.02078 0.02094 0.02109 0.02117 0.02118 Eigenvalues --- 0.02135 0.04084 0.05790 0.06479 0.07054 Eigenvalues --- 0.07317 0.09981 0.11176 0.11859 0.12073 Eigenvalues --- 0.14626 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19069 0.22000 0.22429 0.22915 0.23480 Eigenvalues --- 0.24572 0.24940 0.31176 0.32404 0.32745 Eigenvalues --- 0.32931 0.33035 0.33307 0.34871 0.34898 Eigenvalues --- 0.34994 0.35003 0.38338 0.40268 0.41504 Eigenvalues --- 0.42560 0.44300 0.45299 0.45850 0.46185 Eigenvalues --- 0.89586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.80587872D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.40234 -0.40234 Iteration 1 RMS(Cart)= 0.06836348 RMS(Int)= 0.00527712 Iteration 2 RMS(Cart)= 0.00694363 RMS(Int)= 0.00181204 Iteration 3 RMS(Cart)= 0.00005409 RMS(Int)= 0.00181145 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00181145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63795 0.00003 0.00016 0.00006 0.00042 2.63837 R2 2.64584 -0.00022 0.00045 -0.00049 0.00039 2.64624 R3 2.05841 -0.00001 0.00001 -0.00004 -0.00003 2.05838 R4 2.65407 -0.00026 -0.00053 -0.00128 -0.00205 2.65202 R5 2.05702 -0.00011 0.00008 -0.00039 -0.00031 2.05670 R6 2.65648 0.00153 -0.00128 0.00454 0.00354 2.66001 R7 2.80558 0.00089 0.00028 0.00090 0.00127 2.80685 R8 2.64592 0.00003 -0.00032 0.00005 -0.00046 2.64546 R9 2.83824 -0.00102 -0.00077 0.00006 -0.00013 2.83810 R10 2.63921 -0.00018 0.00032 -0.00021 0.00034 2.63955 R11 2.05843 -0.00003 -0.00005 -0.00023 -0.00028 2.05815 R12 2.05658 0.00001 -0.00003 -0.00003 -0.00006 2.05652 R13 2.08793 0.00075 -0.00231 0.00015 -0.00216 2.08576 R14 3.45949 0.00286 -0.00238 0.00778 0.00471 3.46420 R15 2.09796 -0.00050 0.00203 -0.00101 0.00102 2.09898 R16 2.09943 0.00018 0.00149 0.00100 0.00249 2.10192 R17 2.69644 0.00037 -0.00226 0.00158 -0.00048 2.69597 R18 2.08996 0.00080 0.00002 0.00275 0.00277 2.09273 R19 2.75566 0.00013 -0.00373 -0.00113 -0.00486 2.75080 R20 3.24332 -0.00490 0.01373 -0.00551 0.00762 3.25095 A1 2.09892 0.00025 0.00029 0.00095 0.00139 2.10031 A2 2.09160 -0.00009 -0.00022 -0.00021 -0.00051 2.09109 A3 2.09265 -0.00016 -0.00007 -0.00075 -0.00090 2.09175 A4 2.09533 0.00004 -0.00142 -0.00148 -0.00341 2.09192 A5 2.09253 -0.00002 0.00078 0.00084 0.00187 2.09440 A6 2.09529 -0.00002 0.00063 0.00060 0.00149 2.09678 A7 2.08664 -0.00034 0.00144 0.00132 0.00315 2.08979 A8 2.11359 -0.00015 0.00516 0.00554 0.01285 2.12644 A9 2.08295 0.00049 -0.00652 -0.00684 -0.01617 2.06678 A10 2.09636 0.00001 0.00032 -0.00118 -0.00068 2.09568 A11 2.07162 -0.00030 -0.00283 -0.00053 -0.00554 2.06608 A12 2.11521 0.00030 0.00262 0.00171 0.00616 2.12137 A13 2.09533 -0.00011 -0.00105 -0.00070 -0.00220 2.09312 A14 2.09527 0.00006 0.00059 0.00043 0.00124 2.09651 A15 2.09259 0.00006 0.00047 0.00026 0.00095 2.09354 A16 2.09370 0.00015 0.00044 0.00115 0.00177 2.09547 A17 2.09475 -0.00010 -0.00022 -0.00077 -0.00108 2.09368 A18 2.09471 -0.00006 -0.00021 -0.00039 -0.00070 2.09401 A19 1.94175 0.00018 0.00581 0.00215 0.00929 1.95104 A20 1.96222 -0.00150 -0.00709 -0.02387 -0.03620 1.92602 A21 1.93747 0.00062 -0.00533 0.00785 0.00389 1.94136 A22 1.88157 0.00124 -0.00039 0.01386 0.01401 1.89558 A23 1.85146 -0.00039 0.00523 0.00260 0.00721 1.85867 A24 1.88462 -0.00008 0.00263 -0.00101 0.00401 1.88864 A25 1.97244 0.00011 -0.00195 0.00110 0.00010 1.97254 A26 1.95600 -0.00099 0.01382 0.01016 0.02018 1.97618 A27 1.94329 0.00041 -0.00551 -0.00474 -0.00963 1.93366 A28 1.77983 0.00118 -0.00170 0.00617 0.00637 1.78621 A29 1.90010 -0.00011 -0.00066 -0.00101 -0.00199 1.89811 A30 1.90462 -0.00057 -0.00382 -0.01145 -0.01479 1.88982 A31 1.86153 0.00152 -0.02142 0.00210 -0.01751 1.84403 A32 1.78258 -0.00064 -0.00049 -0.00971 -0.02067 1.76191 A33 1.89851 0.00001 0.03029 0.01988 0.05255 1.95106 A34 2.07453 0.00310 -0.00106 0.02298 0.01203 2.08657 D1 -0.00538 -0.00009 -0.00186 -0.00085 -0.00297 -0.00835 D2 3.12705 -0.00005 -0.00242 -0.00522 -0.00792 3.11913 D3 -3.14129 -0.00005 -0.00135 0.00201 0.00058 -3.14071 D4 -0.00886 -0.00001 -0.00191 -0.00236 -0.00437 -0.01324 D5 -0.00633 0.00005 0.00194 0.00416 0.00610 -0.00024 D6 -3.14086 0.00011 0.00097 0.00603 0.00716 -3.13371 D7 3.12957 0.00001 0.00143 0.00130 0.00255 3.13213 D8 -0.00496 0.00007 0.00046 0.00317 0.00361 -0.00135 D9 0.01216 0.00000 -0.00026 -0.00558 -0.00554 0.00661 D10 -3.12799 -0.00028 -0.00791 -0.01908 -0.02769 3.12750 D11 -3.12026 -0.00004 0.00030 -0.00120 -0.00059 -3.12085 D12 0.02278 -0.00032 -0.00734 -0.01471 -0.02273 0.00004 D13 -0.00731 0.00012 0.00230 0.00874 0.01097 0.00366 D14 3.13313 -0.00016 0.01216 0.01187 0.02319 -3.12686 D15 3.13286 0.00039 0.00995 0.02201 0.03239 -3.11794 D16 -0.00988 0.00012 0.01981 0.02514 0.04461 0.03473 D17 1.80191 -0.00013 0.02987 0.05190 0.08217 1.88408 D18 -2.36889 0.00055 0.02861 0.05455 0.08136 -2.28753 D19 -0.25563 -0.00016 0.02301 0.04222 0.06449 -0.19114 D20 -1.33824 -0.00041 0.02215 0.03841 0.06029 -1.27795 D21 0.77414 0.00027 0.02088 0.04107 0.05949 0.83363 D22 2.88740 -0.00044 0.01529 0.02874 0.04262 2.93002 D23 -0.00434 -0.00015 -0.00224 -0.00548 -0.00790 -0.01224 D24 3.13514 -0.00021 -0.00080 -0.00977 -0.01074 3.12440 D25 3.13843 0.00014 -0.01227 -0.00869 -0.02050 3.11793 D26 -0.00528 0.00008 -0.01083 -0.01298 -0.02334 -0.02862 D27 -2.90180 0.00018 -0.02205 -0.01597 -0.03684 -2.93865 D28 -0.90251 0.00109 -0.01650 -0.00086 -0.01524 -0.91776 D29 1.23637 -0.00007 -0.01543 -0.01186 -0.02707 1.20930 D30 0.23863 -0.00010 -0.01212 -0.01280 -0.02444 0.21419 D31 2.23792 0.00081 -0.00657 0.00231 -0.00284 2.23508 D32 -1.90638 -0.00035 -0.00549 -0.00869 -0.01467 -1.92105 D33 0.01118 0.00006 0.00011 -0.00099 -0.00064 0.01054 D34 -3.13748 0.00001 0.00109 -0.00286 -0.00170 -3.13918 D35 -3.12830 0.00012 -0.00133 0.00330 0.00220 -3.12610 D36 0.00623 0.00007 -0.00036 0.00142 0.00113 0.00737 D37 1.35164 -0.00072 -0.03944 -0.09967 -0.13903 1.21261 D38 -0.63941 -0.00101 -0.06513 -0.11834 -0.18200 -0.82141 D39 -2.78501 -0.00059 -0.03700 -0.10278 -0.14124 -2.92625 D40 1.50713 -0.00089 -0.06269 -0.12145 -0.18421 1.32292 D41 -0.79163 -0.00046 -0.02983 -0.09332 -0.12359 -0.91522 D42 -2.78268 -0.00076 -0.05552 -0.11199 -0.16656 -2.94924 D43 0.93062 -0.00089 -0.04793 -0.10299 -0.15202 0.77860 D44 3.04505 -0.00054 -0.04455 -0.09297 -0.13766 2.90739 D45 -1.23008 -0.00032 -0.04768 -0.09567 -0.14273 -1.37281 D46 -0.18140 0.00142 0.08006 0.14703 0.22539 0.04399 D47 -2.14501 0.00001 0.09291 0.14168 0.23561 -1.90940 Item Value Threshold Converged? Maximum Force 0.004898 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.416793 0.001800 NO RMS Displacement 0.072233 0.001200 NO Predicted change in Energy=-6.466584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045677 2.704934 -2.164601 2 6 0 -0.061484 2.603520 -1.179537 3 6 0 0.126681 1.388826 -0.502324 4 6 0 -0.673726 0.277307 -0.826767 5 6 0 -1.650222 0.383248 -1.824264 6 6 0 -1.839798 1.597725 -2.487682 7 1 0 0.735126 1.163534 1.552028 8 1 0 -1.190508 3.647858 -2.690314 9 1 0 0.566632 3.461509 -0.947471 10 6 0 1.171988 1.226890 0.540406 11 6 0 -0.459452 -1.001938 -0.069666 12 1 0 -2.259063 -0.480723 -2.087055 13 1 0 -2.600199 1.681629 -3.261678 14 1 0 -0.983324 -1.870475 -0.526159 15 16 0 2.152104 -0.290928 0.230357 16 8 0 2.930370 -0.017769 -0.969071 17 8 0 0.900478 -1.433097 -0.066971 18 1 0 -0.792733 -0.897297 0.981223 19 1 0 1.867312 2.092999 0.550852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396164 0.000000 3 C 2.422752 1.403390 0.000000 4 C 2.796698 2.431163 1.407619 0.000000 5 C 2.423124 2.805240 2.432304 1.399918 0.000000 6 C 1.400329 2.425957 2.802200 2.421129 1.396788 7 H 4.400057 3.188980 2.154373 2.903261 4.206908 8 H 1.089246 2.155873 3.409621 3.885934 3.408674 9 H 2.157163 1.088361 2.165115 3.419386 3.893443 10 C 3.797330 2.524830 1.485320 2.485463 3.777336 11 C 4.298059 3.793352 2.499300 1.501860 2.532842 12 H 3.409799 3.894291 3.420287 2.162459 1.089124 13 H 2.160387 3.410319 3.890456 3.407669 2.157408 14 H 4.860324 4.614469 3.443214 2.190704 2.684976 15 S 4.993678 3.907122 2.731434 3.070133 4.374205 16 O 4.965013 3.983295 3.171283 3.618954 4.676965 17 O 5.030990 4.296213 2.958301 2.445585 3.590718 18 H 4.789181 4.178436 2.876212 2.159325 3.200912 19 H 4.029101 2.641047 2.152866 3.413421 4.575749 6 7 8 9 10 6 C 0.000000 7 H 4.810198 0.000000 8 H 2.160019 5.279905 0.000000 9 H 3.411282 3.399496 2.481888 0.000000 10 C 4.286920 1.103739 4.677609 2.752046 0.000000 11 C 3.809252 2.957393 5.387286 4.663234 2.828685 12 H 2.157830 4.991160 4.307077 4.982409 4.646677 13 H 1.088265 5.879165 2.485909 4.307244 5.375130 14 H 4.075479 4.059204 5.931146 5.568655 3.921301 15 S 5.185559 2.422829 5.934426 4.240493 1.833175 16 O 5.260276 3.545492 5.777642 4.206316 2.630515 17 O 4.749192 3.064472 6.088535 4.984365 2.741925 18 H 4.399407 2.628155 5.856351 4.956503 2.926879 19 H 4.818781 1.774290 4.719429 2.410303 1.110734 11 12 13 14 15 11 C 0.000000 12 H 2.753203 0.000000 13 H 4.687566 2.484326 0.000000 14 H 1.112288 2.448534 4.766003 0.000000 15 S 2.723192 4.986464 6.218495 3.591406 0.000000 16 O 3.642584 5.328643 6.223440 4.352665 1.455658 17 O 1.426645 3.869167 5.671191 1.987678 1.720326 18 H 1.107426 3.426075 5.283938 1.804328 3.098960 19 H 3.921417 5.532592 5.887552 4.999520 2.422175 16 17 18 19 16 O 0.000000 17 O 2.633895 0.000000 18 H 4.294033 2.062221 0.000000 19 H 2.809911 3.708075 4.025287 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799506 -0.989514 -0.197013 2 6 0 1.575136 -1.453573 0.287590 3 6 0 0.520933 -0.551980 0.500411 4 6 0 0.702763 0.814551 0.215948 5 6 0 1.929387 1.270421 -0.281391 6 6 0 2.978238 0.369921 -0.481463 7 1 0 -0.975503 -0.692447 2.043871 8 1 0 3.616944 -1.690087 -0.362691 9 1 0 1.435577 -2.514370 0.486994 10 6 0 -0.804973 -1.000146 0.997697 11 6 0 -0.439322 1.755328 0.473175 12 1 0 2.065749 2.325001 -0.516885 13 1 0 3.932862 0.723770 -0.865915 14 1 0 -0.279627 2.764020 0.032471 15 16 0 -2.144526 -0.304323 -0.042476 16 8 0 -2.035114 -0.979613 -1.327371 17 8 0 -1.657945 1.342676 -0.143259 18 1 0 -0.620069 1.866232 1.560108 19 1 0 -0.889059 -2.107499 0.976979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9587513 0.7783563 0.6430712 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 343.4664529836 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.008381 0.007156 -0.008883 Ang= 1.62 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) = -0.746609283457E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332780 -0.000423185 -0.000329862 2 6 0.000623655 -0.000681791 -0.000029656 3 6 0.000419677 -0.000283280 -0.000176007 4 6 -0.000526144 -0.000983595 0.000841481 5 6 0.000313817 -0.000018476 0.000304598 6 6 0.000300808 0.000485967 0.000124688 7 1 -0.000730278 0.000558256 0.000391491 8 1 -0.000093234 0.000043808 0.000048523 9 1 -0.000244172 -0.000025596 0.000172275 10 6 0.000033769 0.003457292 0.001077386 11 6 -0.003552688 -0.001977465 -0.004068513 12 1 0.000015202 0.000002126 0.000030853 13 1 -0.000034844 0.000014523 -0.000046839 14 1 0.000105000 0.000816993 -0.000021072 15 16 -0.004214620 -0.006473115 -0.002054836 16 8 0.000352577 -0.001981524 -0.002237964 17 8 0.007961805 0.009322671 0.004004437 18 1 0.000223208 -0.000553878 0.000864531 19 1 -0.000620757 -0.001299731 0.001104485 ------------------------------------------------------------------- Cartesian Forces: Max 0.009322671 RMS 0.002277632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008899921 RMS 0.001262311 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.05D-03 DEPred=-6.47D-04 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 1.4270D+00 1.8022D+00 Trust test= 1.62D+00 RLast= 6.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.01270 0.01441 0.01659 0.01726 Eigenvalues --- 0.02078 0.02094 0.02112 0.02118 0.02118 Eigenvalues --- 0.02136 0.04349 0.05933 0.06534 0.07164 Eigenvalues --- 0.07527 0.09654 0.10724 0.12052 0.12284 Eigenvalues --- 0.14959 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.18997 0.22000 0.22511 0.23032 0.23246 Eigenvalues --- 0.23770 0.24635 0.31026 0.32409 0.32816 Eigenvalues --- 0.32936 0.33064 0.33183 0.34871 0.34898 Eigenvalues --- 0.34994 0.35002 0.37970 0.40110 0.41521 Eigenvalues --- 0.43088 0.44357 0.45442 0.45880 0.46201 Eigenvalues --- 0.89890 RFO step: Lambda=-9.67849552D-04 EMin= 1.55271305D-03 Quartic linear search produced a step of 0.51356. Iteration 1 RMS(Cart)= 0.05928297 RMS(Int)= 0.00375911 Iteration 2 RMS(Cart)= 0.00371166 RMS(Int)= 0.00188385 Iteration 3 RMS(Cart)= 0.00000720 RMS(Int)= 0.00188384 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00188384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63837 0.00024 0.00022 0.00057 0.00102 2.63938 R2 2.64624 -0.00057 0.00020 -0.00176 -0.00105 2.64518 R3 2.05838 0.00003 -0.00002 0.00011 0.00009 2.05847 R4 2.65202 -0.00053 -0.00105 -0.00187 -0.00320 2.64882 R5 2.05670 -0.00012 -0.00016 -0.00044 -0.00060 2.05611 R6 2.66001 0.00070 0.00182 0.00355 0.00586 2.66587 R7 2.80685 0.00061 0.00065 0.00116 0.00187 2.80872 R8 2.64546 -0.00044 -0.00024 -0.00127 -0.00174 2.64372 R9 2.83810 -0.00172 -0.00007 -0.00316 -0.00235 2.83575 R10 2.63955 0.00002 0.00017 0.00025 0.00070 2.64025 R11 2.05815 -0.00002 -0.00014 -0.00013 -0.00028 2.05787 R12 2.05652 0.00006 -0.00003 0.00019 0.00016 2.05668 R13 2.08576 0.00062 -0.00111 0.00025 -0.00086 2.08491 R14 3.46420 0.00290 0.00242 0.00866 0.01031 3.47451 R15 2.09898 -0.00139 0.00052 -0.00474 -0.00422 2.09476 R16 2.10192 -0.00068 0.00128 -0.00251 -0.00123 2.10069 R17 2.69597 0.00132 -0.00024 0.00400 0.00387 2.69984 R18 2.09273 0.00070 0.00142 0.00241 0.00384 2.09657 R19 2.75080 0.00166 -0.00250 0.00114 -0.00136 2.74944 R20 3.25095 -0.00890 0.00391 -0.02311 -0.02009 3.23085 A1 2.10031 0.00006 0.00071 -0.00018 0.00072 2.10103 A2 2.09109 -0.00001 -0.00026 0.00027 -0.00008 2.09101 A3 2.09175 -0.00006 -0.00046 -0.00008 -0.00064 2.09111 A4 2.09192 0.00023 -0.00175 0.00109 -0.00127 2.09065 A5 2.09440 -0.00010 0.00096 -0.00032 0.00093 2.09534 A6 2.09678 -0.00013 0.00076 -0.00070 0.00036 2.09714 A7 2.08979 -0.00044 0.00162 -0.00085 0.00124 2.09103 A8 2.12644 -0.00055 0.00660 -0.00168 0.00750 2.13394 A9 2.06678 0.00098 -0.00831 0.00242 -0.00918 2.05760 A10 2.09568 0.00017 -0.00035 -0.00097 -0.00117 2.09451 A11 2.06608 -0.00036 -0.00284 0.00370 -0.00140 2.06467 A12 2.12137 0.00019 0.00317 -0.00269 0.00257 2.12394 A13 2.09312 0.00001 -0.00113 0.00104 -0.00059 2.09253 A14 2.09651 -0.00003 0.00064 -0.00071 0.00018 2.09669 A15 2.09354 0.00002 0.00049 -0.00033 0.00041 2.09395 A16 2.09547 -0.00004 0.00091 -0.00018 0.00096 2.09642 A17 2.09368 0.00001 -0.00055 -0.00001 -0.00068 2.09300 A18 2.09401 0.00003 -0.00036 0.00020 -0.00028 2.09374 A19 1.95104 0.00038 0.00477 -0.00032 0.00468 1.95572 A20 1.92602 -0.00199 -0.01859 -0.01794 -0.04053 1.88549 A21 1.94136 0.00084 0.00200 0.01019 0.01406 1.95542 A22 1.89558 0.00102 0.00719 0.00744 0.01482 1.91041 A23 1.85867 -0.00062 0.00370 -0.00274 0.00032 1.85899 A24 1.88864 0.00045 0.00206 0.00415 0.00831 1.89694 A25 1.97254 0.00036 0.00005 0.00165 0.00298 1.97552 A26 1.97618 -0.00198 0.01036 0.00095 0.00621 1.98239 A27 1.93366 0.00081 -0.00495 0.00074 -0.00333 1.93032 A28 1.78621 0.00162 0.00327 0.00713 0.01231 1.79851 A29 1.89811 -0.00017 -0.00102 0.00055 -0.00077 1.89733 A30 1.88982 -0.00062 -0.00760 -0.01122 -0.01759 1.87224 A31 1.84403 0.00307 -0.00899 0.01434 0.00776 1.85178 A32 1.76191 -0.00051 -0.01062 -0.01268 -0.03385 1.72806 A33 1.95106 -0.00167 0.02699 -0.00233 0.02606 1.97712 A34 2.08657 0.00409 0.00618 0.02765 0.02331 2.10988 D1 -0.00835 -0.00013 -0.00152 -0.00229 -0.00399 -0.01234 D2 3.11913 -0.00001 -0.00407 0.00285 -0.00129 3.11784 D3 -3.14071 -0.00011 0.00030 -0.00398 -0.00379 3.13869 D4 -0.01324 0.00001 -0.00225 0.00116 -0.00109 -0.01432 D5 -0.00024 0.00005 0.00313 0.00207 0.00513 0.00490 D6 -3.13371 0.00007 0.00368 0.00154 0.00532 -3.12838 D7 3.13213 0.00003 0.00131 0.00376 0.00493 3.13706 D8 -0.00135 0.00006 0.00186 0.00324 0.00513 0.00378 D9 0.00661 0.00005 -0.00285 -0.00112 -0.00365 0.00297 D10 3.12750 -0.00030 -0.01422 -0.00727 -0.02168 3.10582 D11 -3.12085 -0.00007 -0.00030 -0.00627 -0.00635 -3.12720 D12 0.00004 -0.00042 -0.01167 -0.01242 -0.02439 -0.02435 D13 0.00366 0.00010 0.00564 0.00475 0.01018 0.01383 D14 -3.12686 -0.00027 0.01191 0.00026 0.01124 -3.11562 D15 -3.11794 0.00047 0.01663 0.01073 0.02724 -3.09070 D16 0.03473 0.00010 0.02291 0.00624 0.02830 0.06303 D17 1.88408 -0.00008 0.04220 0.02438 0.06689 1.95097 D18 -2.28753 0.00009 0.04179 0.02125 0.06113 -2.22640 D19 -0.19114 -0.00012 0.03312 0.02122 0.05368 -0.13746 D20 -1.27795 -0.00045 0.03096 0.01827 0.04930 -1.22865 D21 0.83363 -0.00027 0.03055 0.01515 0.04354 0.87716 D22 2.93002 -0.00049 0.02189 0.01511 0.03609 2.96610 D23 -0.01224 -0.00019 -0.00406 -0.00498 -0.00905 -0.02129 D24 3.12440 -0.00013 -0.00551 -0.00328 -0.00892 3.11548 D25 3.11793 0.00019 -0.01053 -0.00030 -0.01018 3.10774 D26 -0.02862 0.00024 -0.01199 0.00140 -0.01004 -0.03867 D27 -2.93865 0.00066 -0.01892 0.02035 0.00251 -2.93614 D28 -0.91776 0.00164 -0.00783 0.03127 0.02476 -0.89300 D29 1.20930 0.00002 -0.01390 0.01790 0.00386 1.21316 D30 0.21419 0.00029 -0.01255 0.01578 0.00361 0.21780 D31 2.23508 0.00127 -0.00146 0.02670 0.02587 2.26094 D32 -1.92105 -0.00036 -0.00753 0.01332 0.00496 -1.91608 D33 0.01054 0.00011 -0.00033 0.00158 0.00144 0.01198 D34 -3.13918 0.00009 -0.00087 0.00211 0.00125 -3.13792 D35 -3.12610 0.00006 0.00113 -0.00012 0.00131 -3.12480 D36 0.00737 0.00003 0.00058 0.00041 0.00111 0.00848 D37 1.21261 -0.00109 -0.07140 -0.05909 -0.12947 1.08313 D38 -0.82141 -0.00014 -0.09347 -0.05645 -0.14682 -0.96822 D39 -2.92625 -0.00123 -0.07254 -0.06607 -0.13991 -3.06616 D40 1.32292 -0.00028 -0.09460 -0.06343 -0.15726 1.16566 D41 -0.91522 -0.00119 -0.06347 -0.06323 -0.12709 -1.04232 D42 -2.94924 -0.00023 -0.08554 -0.06058 -0.14444 -3.09367 D43 0.77860 -0.00108 -0.07807 -0.08436 -0.16352 0.61509 D44 2.90739 -0.00065 -0.07070 -0.07728 -0.14846 2.75893 D45 -1.37281 -0.00033 -0.07330 -0.07776 -0.15066 -1.52347 D46 0.04399 0.00123 0.11575 0.09101 0.20550 0.24949 D47 -1.90940 -0.00139 0.12100 0.08199 0.20490 -1.70450 Item Value Threshold Converged? Maximum Force 0.008900 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.346123 0.001800 NO RMS Displacement 0.060216 0.001200 NO Predicted change in Energy=-8.677886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025678 2.698937 -2.165975 2 6 0 -0.056438 2.606049 -1.164617 3 6 0 0.125979 1.395300 -0.482292 4 6 0 -0.667880 0.277182 -0.813544 5 6 0 -1.622415 0.373821 -1.831738 6 6 0 -1.805401 1.586035 -2.501891 7 1 0 0.734425 1.095514 1.566547 8 1 0 -1.169583 3.640446 -2.694570 9 1 0 0.561804 3.468166 -0.923013 10 6 0 1.170349 1.221985 0.560957 11 6 0 -0.467553 -0.992143 -0.038605 12 1 0 -2.219398 -0.494783 -2.105625 13 1 0 -2.550046 1.663401 -3.291841 14 1 0 -0.976407 -1.868687 -0.495192 15 16 0 2.162101 -0.265570 0.131811 16 8 0 2.783581 0.020528 -1.152231 17 8 0 0.896717 -1.410759 0.029867 18 1 0 -0.828625 -0.874196 1.003800 19 1 0 1.848972 2.096526 0.619459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396701 0.000000 3 C 2.420862 1.401698 0.000000 4 C 2.796782 2.433257 1.410719 0.000000 5 C 2.423629 2.807166 2.433373 1.398998 0.000000 6 C 1.399771 2.426439 2.800962 2.420241 1.397159 7 H 4.427263 3.219695 2.158199 2.881138 4.198080 8 H 1.089293 2.156345 3.407834 3.886066 3.408867 9 H 2.157955 1.088044 2.163551 3.421474 3.895070 10 C 3.800011 2.529475 1.486309 2.482134 3.774109 11 C 4.296660 3.792612 2.499805 1.500615 2.532763 12 H 3.410052 3.896030 3.421756 2.161622 1.088979 13 H 2.159538 3.410535 3.889286 3.406774 2.157641 14 H 4.863860 4.617114 3.445146 2.191185 2.689335 15 S 4.922404 3.853418 2.698408 3.032666 4.311253 16 O 4.765712 3.840675 3.066214 3.477522 4.472063 17 O 5.040529 4.297679 2.954710 2.451213 3.605041 18 H 4.780543 4.172579 2.875822 2.157371 3.198112 19 H 4.047858 2.659535 2.162008 3.420242 4.585478 6 7 8 9 10 6 C 0.000000 7 H 4.821153 0.000000 8 H 2.159165 5.315924 0.000000 9 H 3.411588 3.443427 2.483102 0.000000 10 C 4.285867 1.103285 4.682167 2.760040 0.000000 11 C 3.808493 2.894750 5.385896 4.662200 2.818609 12 H 2.158291 4.973828 4.306865 4.983836 4.642018 13 H 1.088348 5.891874 2.484173 4.307218 5.374033 14 H 4.080340 3.995523 5.935076 5.570559 3.908486 15 S 5.109392 2.439114 5.860503 4.196950 1.838629 16 O 5.033006 3.570209 5.577644 4.107925 2.642164 17 O 4.763613 2.944338 6.099739 4.982375 2.699680 18 H 4.392800 2.576736 5.846040 4.949951 2.930185 19 H 4.832997 1.772348 4.741112 2.432574 1.108501 11 12 13 14 15 11 C 0.000000 12 H 2.754796 0.000000 13 H 4.687455 2.484792 0.000000 14 H 1.111636 2.454819 4.772130 0.000000 15 S 2.733501 4.925057 6.135686 3.579574 0.000000 16 O 3.582672 5.119014 5.977001 4.258913 1.454941 17 O 1.428691 3.887095 5.688969 1.998493 1.709693 18 H 1.109456 3.427350 5.277804 1.804946 3.174151 19 H 3.916531 5.540090 5.902306 4.994810 2.432149 16 17 18 19 16 O 0.000000 17 O 2.646922 0.000000 18 H 4.300818 2.052620 0.000000 19 H 2.884813 3.681774 4.017765 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778416 -0.959597 -0.168033 2 6 0 1.567209 -1.426548 0.347436 3 6 0 0.504768 -0.534082 0.546134 4 6 0 0.664113 0.829368 0.220957 5 6 0 1.874214 1.284321 -0.313711 6 6 0 2.932254 0.391272 -0.500967 7 1 0 -1.027829 -0.599087 2.064272 8 1 0 3.605179 -1.652360 -0.320032 9 1 0 1.446181 -2.481718 0.583677 10 6 0 -0.821355 -0.978554 1.049082 11 6 0 -0.483587 1.761058 0.478999 12 1 0 1.991197 2.331641 -0.588138 13 1 0 3.875286 0.744679 -0.913636 14 1 0 -0.351370 2.759344 0.008172 15 16 0 -2.106745 -0.358036 -0.109920 16 8 0 -1.826774 -0.981588 -1.394307 17 8 0 -1.722455 1.307411 -0.069243 18 1 0 -0.636724 1.899198 1.569118 19 1 0 -0.896359 -2.083135 1.104306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9257015 0.7984465 0.6637293 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 344.4814108141 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.003483 0.006949 -0.008956 Ang= 1.36 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) = -0.756281028405E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499702 -0.000264566 -0.000445380 2 6 0.000364739 -0.000419210 0.000270346 3 6 -0.000208620 -0.001410876 0.000335578 4 6 0.000404602 0.000458054 0.000953134 5 6 0.000159707 -0.000097449 0.000601865 6 6 0.000203683 0.000682005 -0.000105595 7 1 -0.000143281 -0.000072861 0.000167588 8 1 0.000025876 0.000038110 0.000018411 9 1 -0.000095390 0.000059568 0.000052384 10 6 0.001373608 0.003565031 -0.000886416 11 6 -0.003835672 -0.001527825 -0.002791695 12 1 -0.000130985 -0.000000002 0.000038717 13 1 -0.000041190 -0.000042662 -0.000024385 14 1 0.000787364 0.000847897 -0.000168472 15 16 -0.005586472 -0.005642016 0.001600459 16 8 -0.000076047 -0.001513529 -0.002040892 17 8 0.008068615 0.007015680 0.001403692 18 1 0.000198268 -0.000632025 0.000363928 19 1 -0.000969104 -0.001043325 0.000656732 ------------------------------------------------------------------- Cartesian Forces: Max 0.008068615 RMS 0.002044740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007993835 RMS 0.001036573 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.67D-04 DEPred=-8.68D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 2.4000D+00 1.6505D+00 Trust test= 1.11D+00 RLast= 5.50D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.01286 0.01451 0.01660 0.01725 Eigenvalues --- 0.02077 0.02098 0.02112 0.02117 0.02118 Eigenvalues --- 0.02138 0.04550 0.06058 0.06478 0.07166 Eigenvalues --- 0.07720 0.09303 0.10282 0.11887 0.12133 Eigenvalues --- 0.13708 0.15999 0.15999 0.16000 0.16003 Eigenvalues --- 0.18703 0.20620 0.21999 0.22617 0.22987 Eigenvalues --- 0.23589 0.24616 0.30967 0.31889 0.32416 Eigenvalues --- 0.32834 0.32958 0.33185 0.34682 0.34874 Eigenvalues --- 0.34898 0.34994 0.35009 0.39439 0.40433 Eigenvalues --- 0.41539 0.44353 0.45298 0.45859 0.46194 Eigenvalues --- 0.89632 RFO step: Lambda=-7.67672004D-04 EMin= 2.23048078D-03 Quartic linear search produced a step of 0.38330. Iteration 1 RMS(Cart)= 0.02712512 RMS(Int)= 0.00122655 Iteration 2 RMS(Cart)= 0.00112713 RMS(Int)= 0.00080813 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00080813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63938 0.00035 0.00039 0.00071 0.00121 2.64060 R2 2.64518 -0.00055 -0.00040 -0.00210 -0.00228 2.64290 R3 2.05847 0.00002 0.00003 0.00006 0.00009 2.05856 R4 2.64882 -0.00015 -0.00123 -0.00029 -0.00162 2.64720 R5 2.05611 0.00000 -0.00023 -0.00001 -0.00024 2.05586 R6 2.66587 -0.00043 0.00225 0.00204 0.00458 2.67045 R7 2.80872 -0.00019 0.00072 -0.00059 0.00030 2.80902 R8 2.64372 -0.00020 -0.00067 -0.00012 -0.00089 2.64284 R9 2.83575 -0.00080 -0.00090 -0.00043 -0.00102 2.83474 R10 2.64025 0.00031 0.00027 0.00069 0.00107 2.64132 R11 2.05787 0.00006 -0.00011 0.00021 0.00011 2.05798 R12 2.05668 0.00004 0.00006 0.00014 0.00020 2.05688 R13 2.08491 0.00022 -0.00033 0.00080 0.00047 2.08537 R14 3.47451 0.00140 0.00395 0.00626 0.00988 3.48439 R15 2.09476 -0.00138 -0.00162 -0.00562 -0.00724 2.08753 R16 2.10069 -0.00096 -0.00047 -0.00376 -0.00423 2.09645 R17 2.69984 0.00187 0.00148 0.00623 0.00765 2.70749 R18 2.09657 0.00021 0.00147 0.00108 0.00255 2.09912 R19 2.74944 0.00147 -0.00052 0.00221 0.00169 2.75113 R20 3.23085 -0.00799 -0.00770 -0.02974 -0.03791 3.19294 A1 2.10103 -0.00013 0.00028 -0.00114 -0.00077 2.10026 A2 2.09101 0.00002 -0.00003 0.00021 0.00013 2.09114 A3 2.09111 0.00011 -0.00024 0.00094 0.00065 2.09176 A4 2.09065 0.00024 -0.00049 0.00283 0.00210 2.09275 A5 2.09534 -0.00016 0.00036 -0.00178 -0.00130 2.09404 A6 2.09714 -0.00007 0.00014 -0.00103 -0.00078 2.09636 A7 2.09103 -0.00018 0.00047 -0.00162 -0.00100 2.09002 A8 2.13394 -0.00052 0.00287 -0.00790 -0.00393 2.13000 A9 2.05760 0.00068 -0.00352 0.00955 0.00474 2.06234 A10 2.09451 0.00007 -0.00045 -0.00189 -0.00223 2.09228 A11 2.06467 0.00003 -0.00054 0.00960 0.00795 2.07263 A12 2.12394 -0.00010 0.00098 -0.00764 -0.00567 2.11826 A13 2.09253 0.00015 -0.00023 0.00284 0.00239 2.09492 A14 2.09669 -0.00004 0.00007 -0.00106 -0.00087 2.09582 A15 2.09395 -0.00011 0.00016 -0.00179 -0.00152 2.09243 A16 2.09642 -0.00015 0.00037 -0.00098 -0.00051 2.09591 A17 2.09300 0.00012 -0.00026 0.00090 0.00059 2.09358 A18 2.09374 0.00002 -0.00011 0.00008 -0.00008 2.09366 A19 1.95572 0.00021 0.00180 -0.00446 -0.00321 1.95251 A20 1.88549 -0.00089 -0.01554 -0.00005 -0.01613 1.86936 A21 1.95542 0.00044 0.00539 0.00768 0.01389 1.96932 A22 1.91041 -0.00033 0.00568 -0.00477 0.00060 1.91101 A23 1.85899 -0.00034 0.00012 -0.00528 -0.00528 1.85372 A24 1.89694 0.00095 0.00318 0.00699 0.01074 1.90768 A25 1.97552 0.00033 0.00114 -0.00039 0.00154 1.97706 A26 1.98239 -0.00117 0.00238 0.00090 0.00037 1.98276 A27 1.93032 0.00063 -0.00128 0.00506 0.00422 1.93454 A28 1.79851 0.00089 0.00472 0.00063 0.00607 1.80458 A29 1.89733 -0.00001 -0.00030 0.00149 0.00103 1.89836 A30 1.87224 -0.00070 -0.00674 -0.00844 -0.01408 1.85815 A31 1.85178 0.00169 0.00297 0.01556 0.01964 1.87142 A32 1.72806 0.00066 -0.01297 0.00226 -0.01457 1.71350 A33 1.97712 -0.00204 0.00999 -0.01882 -0.00854 1.96858 A34 2.10988 0.00208 0.00893 0.02242 0.02683 2.13670 D1 -0.01234 -0.00008 -0.00153 0.00141 -0.00012 -0.01246 D2 3.11784 -0.00002 -0.00049 0.00325 0.00289 3.12073 D3 3.13869 -0.00005 -0.00145 0.00032 -0.00119 3.13750 D4 -0.01432 0.00001 -0.00042 0.00217 0.00182 -0.01250 D5 0.00490 -0.00002 0.00197 -0.00104 0.00084 0.00573 D6 -3.12838 0.00004 0.00204 -0.00044 0.00159 -3.12680 D7 3.13706 -0.00004 0.00189 0.00004 0.00190 3.13896 D8 0.00378 0.00001 0.00196 0.00064 0.00265 0.00643 D9 0.00297 0.00010 -0.00140 -0.00014 -0.00137 0.00160 D10 3.10582 -0.00020 -0.00831 0.00094 -0.00707 3.09875 D11 -3.12720 0.00004 -0.00243 -0.00198 -0.00438 -3.13158 D12 -0.02435 -0.00026 -0.00935 -0.00091 -0.01008 -0.03443 D13 0.01383 -0.00004 0.00390 -0.00154 0.00213 0.01597 D14 -3.11562 -0.00040 0.00431 -0.00821 -0.00443 -3.12005 D15 -3.09070 0.00028 0.01044 -0.00219 0.00780 -3.08290 D16 0.06303 -0.00009 0.01085 -0.00886 0.00124 0.06427 D17 1.95097 0.00002 0.02564 -0.00676 0.01879 1.96977 D18 -2.22640 -0.00085 0.02343 -0.01549 0.00708 -2.21932 D19 -0.13746 0.00001 0.02058 -0.00222 0.01814 -0.11932 D20 -1.22865 -0.00029 0.01890 -0.00594 0.01306 -1.21559 D21 0.87716 -0.00117 0.01669 -0.01466 0.00135 0.87851 D22 2.96610 -0.00031 0.01383 -0.00140 0.01241 2.97851 D23 -0.02129 -0.00006 -0.00347 0.00189 -0.00144 -0.02273 D24 3.11548 -0.00004 -0.00342 0.00117 -0.00225 3.11323 D25 3.10774 0.00032 -0.00390 0.00892 0.00539 3.11314 D26 -0.03867 0.00034 -0.00385 0.00819 0.00458 -0.03408 D27 -2.93614 0.00091 0.00096 0.04676 0.04805 -2.88809 D28 -0.89300 0.00148 0.00949 0.04793 0.05731 -0.83569 D29 1.21316 0.00022 0.00148 0.04133 0.04243 1.25559 D30 0.21780 0.00054 0.00139 0.03992 0.04136 0.25916 D31 2.26094 0.00111 0.00991 0.04110 0.05062 2.31156 D32 -1.91608 -0.00016 0.00190 0.03450 0.03574 -1.88034 D33 0.01198 0.00008 0.00055 -0.00061 -0.00003 0.01195 D34 -3.13792 0.00003 0.00048 -0.00121 -0.00078 -3.13870 D35 -3.12480 0.00007 0.00050 0.00011 0.00077 -3.12402 D36 0.00848 0.00002 0.00043 -0.00048 0.00003 0.00851 D37 1.08313 -0.00057 -0.04963 -0.00511 -0.05408 1.02906 D38 -0.96822 0.00083 -0.05627 0.00939 -0.04507 -1.01330 D39 -3.06616 -0.00107 -0.05363 -0.01350 -0.06752 -3.13368 D40 1.16566 0.00033 -0.06028 0.00101 -0.05852 1.10715 D41 -1.04232 -0.00113 -0.04871 -0.01852 -0.06748 -1.10979 D42 -3.09367 0.00027 -0.05536 -0.00402 -0.05847 3.13104 D43 0.61509 -0.00102 -0.06268 -0.05185 -0.11507 0.50001 D44 2.75893 -0.00067 -0.05690 -0.05140 -0.10888 2.65005 D45 -1.52347 -0.00056 -0.05775 -0.05280 -0.11065 -1.63412 D46 0.24949 0.00034 0.07877 0.02573 0.10465 0.35414 D47 -1.70450 -0.00123 0.07854 0.01325 0.09278 -1.61172 Item Value Threshold Converged? Maximum Force 0.007994 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.121617 0.001800 NO RMS Displacement 0.027139 0.001200 NO Predicted change in Energy=-5.770765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020983 2.698424 -2.166107 2 6 0 -0.054775 2.607782 -1.160726 3 6 0 0.128071 1.400244 -0.474601 4 6 0 -0.665628 0.278759 -0.805188 5 6 0 -1.615268 0.374278 -1.827412 6 6 0 -1.797479 1.584784 -2.502027 7 1 0 0.742181 1.095843 1.569825 8 1 0 -1.164530 3.639272 -2.696072 9 1 0 0.559368 3.472193 -0.917445 10 6 0 1.177312 1.235179 0.565321 11 6 0 -0.470439 -0.994989 -0.037268 12 1 0 -2.210236 -0.495320 -2.102754 13 1 0 -2.538788 1.658539 -3.295596 14 1 0 -0.939488 -1.875605 -0.522310 15 16 0 2.162904 -0.255044 0.109619 16 8 0 2.720812 -0.014875 -1.213451 17 8 0 0.903082 -1.380863 0.094224 18 1 0 -0.870855 -0.899757 0.994473 19 1 0 1.849245 2.108910 0.638803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397343 0.000000 3 C 2.422146 1.400839 0.000000 4 C 2.798778 2.433906 1.413144 0.000000 5 C 2.422714 2.805023 2.433503 1.398528 0.000000 6 C 1.398564 2.425414 2.802188 2.421993 1.397724 7 H 4.431050 3.221336 2.156263 2.879278 4.197552 8 H 1.089341 2.157039 3.408665 3.888110 3.408508 9 H 2.157634 1.087916 2.162198 3.422168 3.892834 10 C 3.799248 2.526126 1.486469 2.487863 3.776880 11 C 4.298413 3.796695 2.507312 1.500078 2.527873 12 H 3.408567 3.893927 3.422239 2.160715 1.089036 13 H 2.158897 3.410140 3.890613 3.408027 2.158189 14 H 4.861116 4.614223 3.445743 2.190046 2.687367 15 S 4.902962 3.837662 2.687347 3.020333 4.292169 16 O 4.719171 3.819030 3.044793 3.423576 4.396587 17 O 5.044968 4.289718 2.942577 2.454412 3.621503 18 H 4.791525 4.196868 2.906206 2.160971 3.184391 19 H 4.056261 2.666921 2.168943 3.429162 4.592822 6 7 8 9 10 6 C 0.000000 7 H 4.823787 0.000000 8 H 2.158518 5.320006 0.000000 9 H 3.409977 3.444847 2.482590 0.000000 10 C 4.287217 1.103532 4.679804 2.754030 0.000000 11 C 3.806745 2.902546 5.387707 4.668075 2.837577 12 H 2.157920 4.973570 4.305854 4.981648 4.646367 13 H 1.088453 5.895228 2.484214 4.306218 5.375435 14 H 4.077955 4.004315 5.932095 5.567911 3.916728 15 S 5.088251 2.444493 5.840327 4.185508 1.843859 16 O 4.963294 3.591002 5.535958 4.113283 2.666281 17 O 4.777929 2.887449 6.104304 4.969282 2.672229 18 H 4.388290 2.629702 5.857402 4.981457 2.989500 19 H 4.841293 1.765984 4.748288 2.438079 1.104672 11 12 13 14 15 11 C 0.000000 12 H 2.746415 0.000000 13 H 4.683586 2.483933 0.000000 14 H 1.109395 2.453118 4.768547 0.000000 15 S 2.739268 4.906799 6.112544 3.556738 0.000000 16 O 3.539507 5.033579 5.899070 4.163866 1.455836 17 O 1.432741 3.911987 5.707478 2.004980 1.689633 18 H 1.110807 3.398577 5.266077 1.804888 3.225262 19 H 3.933471 5.547750 5.910766 5.000157 2.442681 16 17 18 19 16 O 0.000000 17 O 2.622991 0.000000 18 H 4.307901 2.046647 0.000000 19 H 2.949734 3.656543 4.071550 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777073 -0.944389 -0.163941 2 6 0 1.569597 -1.417822 0.356089 3 6 0 0.500866 -0.534422 0.555503 4 6 0 0.649929 0.831956 0.227227 5 6 0 1.855634 1.291338 -0.312332 6 6 0 2.920158 0.405413 -0.500902 7 1 0 -1.037943 -0.605571 2.064302 8 1 0 3.608434 -1.631950 -0.314814 9 1 0 1.458263 -2.472638 0.598018 10 6 0 -0.820911 -0.995789 1.055139 11 6 0 -0.499332 1.763381 0.475989 12 1 0 1.965106 2.338378 -0.591120 13 1 0 3.858923 0.764765 -0.918414 14 1 0 -0.390615 2.740746 -0.037524 15 16 0 -2.093247 -0.380638 -0.129162 16 8 0 -1.767197 -0.931448 -1.436739 17 8 0 -1.753254 1.270215 -0.011057 18 1 0 -0.633221 1.944137 1.563782 19 1 0 -0.891469 -2.095788 1.128089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9242737 0.8023302 0.6704175 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 344.8160009463 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004261 0.001948 -0.003589 Ang= -0.68 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) = -0.763076257198E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176756 0.000133546 -0.000101169 2 6 -0.000084558 0.000109132 0.000101023 3 6 -0.000572216 -0.001968688 0.000309079 4 6 0.001537189 0.001465356 0.001244410 5 6 -0.000143621 -0.000079668 0.000356093 6 6 -0.000054328 0.000142862 -0.000152677 7 1 0.000208521 -0.000618856 0.000152994 8 1 0.000113678 0.000016639 0.000016835 9 1 0.000058541 0.000125263 -0.000030832 10 6 0.000972039 0.001275855 -0.002268974 11 6 -0.001745820 0.000189075 -0.001339058 12 1 -0.000212236 -0.000000490 0.000017176 13 1 -0.000041254 -0.000092150 0.000040816 14 1 0.000751422 0.000249446 -0.000527693 15 16 -0.003232998 -0.002192644 0.002162980 16 8 -0.000479035 0.000075856 -0.000630413 17 8 0.003161331 0.001715890 0.001088108 18 1 0.000372787 -0.000334025 -0.000283648 19 1 -0.000432685 -0.000212400 -0.000155050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232998 RMS 0.001025729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003193703 RMS 0.000529844 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -6.80D-04 DEPred=-5.77D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 2.7758D+00 9.3084D-01 Trust test= 1.18D+00 RLast= 3.10D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.01076 0.01453 0.01628 0.01668 Eigenvalues --- 0.02079 0.02093 0.02111 0.02117 0.02118 Eigenvalues --- 0.02137 0.04361 0.06015 0.06282 0.06982 Eigenvalues --- 0.07275 0.09173 0.10416 0.11581 0.12158 Eigenvalues --- 0.14209 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19653 0.21571 0.22000 0.22675 0.23088 Eigenvalues --- 0.23889 0.24663 0.29884 0.30995 0.32427 Eigenvalues --- 0.32833 0.32965 0.33240 0.33676 0.34873 Eigenvalues --- 0.34898 0.34994 0.35006 0.38960 0.40464 Eigenvalues --- 0.41534 0.44413 0.45323 0.45860 0.46195 Eigenvalues --- 0.89595 RFO step: Lambda=-3.15316289D-04 EMin= 2.53414633D-03 Quartic linear search produced a step of 0.55034. Iteration 1 RMS(Cart)= 0.02542610 RMS(Int)= 0.00083088 Iteration 2 RMS(Cart)= 0.00090544 RMS(Int)= 0.00044629 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00044629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64060 0.00007 0.00067 -0.00020 0.00055 2.64114 R2 2.64290 -0.00003 -0.00125 -0.00015 -0.00127 2.64163 R3 2.05856 -0.00001 0.00005 -0.00006 -0.00001 2.05855 R4 2.64720 0.00034 -0.00089 0.00128 0.00033 2.64754 R5 2.05586 0.00013 -0.00013 0.00047 0.00034 2.05621 R6 2.67045 -0.00177 0.00252 -0.00402 -0.00143 2.66903 R7 2.80902 -0.00095 0.00017 -0.00327 -0.00287 2.80615 R8 2.64284 0.00016 -0.00049 0.00080 0.00024 2.64308 R9 2.83474 -0.00037 -0.00056 -0.00097 -0.00156 2.83317 R10 2.64132 0.00012 0.00059 -0.00009 0.00055 2.64187 R11 2.05798 0.00011 0.00006 0.00040 0.00046 2.05844 R12 2.05688 -0.00001 0.00011 -0.00007 0.00004 2.05692 R13 2.08537 0.00014 0.00026 0.00075 0.00100 2.08638 R14 3.48439 -0.00077 0.00544 -0.00583 -0.00042 3.48397 R15 2.08753 -0.00044 -0.00398 -0.00092 -0.00491 2.08262 R16 2.09645 -0.00028 -0.00233 -0.00028 -0.00261 2.09384 R17 2.70749 0.00073 0.00421 0.00115 0.00520 2.71269 R18 2.09912 -0.00043 0.00141 -0.00178 -0.00037 2.09875 R19 2.75113 0.00040 0.00093 0.00022 0.00115 2.75228 R20 3.19294 -0.00319 -0.02086 -0.00866 -0.02970 3.16325 A1 2.10026 -0.00024 -0.00042 -0.00122 -0.00158 2.09868 A2 2.09114 0.00002 0.00007 -0.00020 -0.00016 2.09098 A3 2.09176 0.00022 0.00036 0.00142 0.00175 2.09351 A4 2.09275 0.00005 0.00116 0.00133 0.00236 2.09511 A5 2.09404 -0.00009 -0.00071 -0.00113 -0.00179 2.09225 A6 2.09636 0.00004 -0.00043 -0.00019 -0.00055 2.09581 A7 2.09002 0.00018 -0.00055 -0.00002 -0.00055 2.08947 A8 2.13000 -0.00014 -0.00217 -0.00475 -0.00634 2.12366 A9 2.06234 -0.00005 0.00261 0.00493 0.00693 2.06927 A10 2.09228 0.00009 -0.00123 -0.00084 -0.00191 2.09037 A11 2.07263 0.00042 0.00438 0.00819 0.01169 2.08432 A12 2.11826 -0.00051 -0.00312 -0.00737 -0.00979 2.10848 A13 2.09492 0.00011 0.00131 0.00171 0.00285 2.09778 A14 2.09582 0.00004 -0.00048 -0.00009 -0.00049 2.09533 A15 2.09243 -0.00014 -0.00084 -0.00160 -0.00236 2.09007 A16 2.09591 -0.00018 -0.00028 -0.00086 -0.00110 2.09481 A17 2.09358 0.00020 0.00032 0.00132 0.00162 2.09520 A18 2.09366 -0.00002 -0.00004 -0.00045 -0.00052 2.09314 A19 1.95251 0.00007 -0.00177 0.00015 -0.00213 1.95037 A20 1.86936 0.00048 -0.00888 0.00841 -0.00018 1.86918 A21 1.96932 -0.00020 0.00765 -0.00226 0.00565 1.97497 A22 1.91101 -0.00113 0.00033 -0.01124 -0.01122 1.89979 A23 1.85372 0.00019 -0.00290 0.00184 -0.00099 1.85272 A24 1.90768 0.00055 0.00591 0.00254 0.00851 1.91619 A25 1.97706 -0.00006 0.00085 -0.00297 -0.00155 1.97551 A26 1.98276 0.00042 0.00021 0.00955 0.00776 1.99052 A27 1.93454 0.00010 0.00232 0.00068 0.00332 1.93787 A28 1.80458 -0.00007 0.00334 -0.00510 -0.00132 1.80326 A29 1.89836 0.00030 0.00057 0.00375 0.00417 1.90254 A30 1.85815 -0.00073 -0.00775 -0.00649 -0.01339 1.84476 A31 1.87142 -0.00077 0.01081 -0.00790 0.00338 1.87480 A32 1.71350 0.00099 -0.00802 0.00736 -0.00205 1.71145 A33 1.96858 -0.00084 -0.00470 -0.00466 -0.00937 1.95921 A34 2.13670 -0.00055 0.01476 0.00256 0.01489 2.15159 D1 -0.01246 -0.00003 -0.00007 0.00112 0.00107 -0.01139 D2 3.12073 0.00000 0.00159 0.00200 0.00371 3.12444 D3 3.13750 -0.00001 -0.00065 0.00072 0.00003 3.13753 D4 -0.01250 0.00002 0.00100 0.00161 0.00267 -0.00983 D5 0.00573 -0.00005 0.00046 -0.00233 -0.00193 0.00380 D6 -3.12680 -0.00002 0.00087 -0.00299 -0.00214 -3.12894 D7 3.13896 -0.00007 0.00105 -0.00194 -0.00090 3.13806 D8 0.00643 -0.00004 0.00146 -0.00260 -0.00111 0.00532 D9 0.00160 0.00010 -0.00075 0.00276 0.00211 0.00371 D10 3.09875 0.00000 -0.00389 0.00710 0.00350 3.10225 D11 -3.13158 0.00008 -0.00241 0.00189 -0.00053 -3.13211 D12 -0.03443 -0.00002 -0.00555 0.00622 0.00086 -0.03357 D13 0.01597 -0.00010 0.00117 -0.00548 -0.00447 0.01150 D14 -3.12005 -0.00023 -0.00244 -0.00035 -0.00309 -3.12314 D15 -3.08290 0.00000 0.00429 -0.00941 -0.00549 -3.08838 D16 0.06427 -0.00013 0.00068 -0.00427 -0.00411 0.06016 D17 1.96977 0.00011 0.01034 -0.01446 -0.00427 1.96549 D18 -2.21932 -0.00093 0.00390 -0.02277 -0.01936 -2.23867 D19 -0.11932 -0.00005 0.00998 -0.01536 -0.00543 -0.12475 D20 -1.21559 0.00001 0.00719 -0.01031 -0.00308 -1.21867 D21 0.87851 -0.00103 0.00074 -0.01862 -0.01816 0.86035 D22 2.97851 -0.00015 0.00683 -0.01121 -0.00423 2.97428 D23 -0.02273 0.00003 -0.00079 0.00429 0.00361 -0.01912 D24 3.11323 0.00006 -0.00124 0.00710 0.00588 3.11911 D25 3.11314 0.00016 0.00297 -0.00094 0.00228 3.11542 D26 -0.03408 0.00020 0.00252 0.00188 0.00455 -0.02953 D27 -2.88809 0.00062 0.02644 0.03507 0.06169 -2.82641 D28 -0.83569 0.00078 0.03154 0.03311 0.06439 -0.77130 D29 1.25559 0.00020 0.02335 0.03181 0.05483 1.31043 D30 0.25916 0.00049 0.02276 0.04027 0.06305 0.32221 D31 2.31156 0.00064 0.02786 0.03830 0.06575 2.37732 D32 -1.88034 0.00006 0.01967 0.03700 0.05620 -1.82414 D33 0.01195 0.00004 -0.00002 -0.00041 -0.00042 0.01153 D34 -3.13870 0.00002 -0.00043 0.00027 -0.00021 -3.13891 D35 -3.12402 0.00001 0.00043 -0.00322 -0.00269 -3.12671 D36 0.00851 -0.00002 0.00002 -0.00255 -0.00247 0.00603 D37 1.02906 -0.00004 -0.02976 0.00929 -0.02008 1.00897 D38 -1.01330 0.00071 -0.02481 0.01382 -0.01004 -1.02333 D39 -3.13368 -0.00032 -0.03716 0.00806 -0.02916 3.12034 D40 1.10715 0.00043 -0.03220 0.01259 -0.01911 1.08803 D41 -1.10979 -0.00042 -0.03714 0.00539 -0.03192 -1.14171 D42 3.13104 0.00034 -0.03218 0.00992 -0.02187 3.10916 D43 0.50001 -0.00061 -0.06333 -0.03602 -0.09970 0.40031 D44 2.65005 -0.00050 -0.05992 -0.03768 -0.09808 2.55197 D45 -1.63412 -0.00049 -0.06089 -0.03828 -0.09925 -1.73337 D46 0.35414 -0.00036 0.05759 0.01282 0.07075 0.42488 D47 -1.61172 0.00028 0.05106 0.01952 0.07103 -1.54069 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.115447 0.001800 NO RMS Displacement 0.025531 0.001200 NO Predicted change in Energy=-2.737681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023454 2.700952 -2.164579 2 6 0 -0.053074 2.609135 -1.162926 3 6 0 0.134040 1.402405 -0.476168 4 6 0 -0.658438 0.280152 -0.803840 5 6 0 -1.614114 0.377835 -1.820392 6 6 0 -1.801581 1.587732 -2.495269 7 1 0 0.754125 1.116743 1.566590 8 1 0 -1.168275 3.642196 -2.693484 9 1 0 0.560193 3.474880 -0.921379 10 6 0 1.187029 1.249858 0.559697 11 6 0 -0.469082 -1.001015 -0.048519 12 1 0 -2.213254 -0.490639 -2.091160 13 1 0 -2.548272 1.659589 -3.283980 14 1 0 -0.889765 -1.882341 -0.571957 15 16 0 2.160045 -0.254842 0.125967 16 8 0 2.691335 -0.058688 -1.215852 17 8 0 0.905173 -1.362288 0.155315 18 1 0 -0.916176 -0.935400 0.966005 19 1 0 1.858050 2.121487 0.627236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397633 0.000000 3 C 2.424200 1.401016 0.000000 4 C 2.800914 2.433017 1.412388 0.000000 5 C 2.421614 2.801394 2.431609 1.398655 0.000000 6 C 1.397890 2.423981 2.803167 2.424350 1.398018 7 H 4.426186 3.213885 2.153826 2.883427 4.198355 8 H 1.089336 2.157197 3.410158 3.890248 3.408389 9 H 2.156953 1.088097 2.162169 3.421281 3.889412 10 C 3.796523 2.520500 1.484949 2.491046 3.777783 11 C 4.299953 3.801072 2.514571 1.499251 2.520289 12 H 3.406944 3.890578 3.420761 2.160733 1.089280 13 H 2.159298 3.409769 3.891626 3.409606 2.158156 14 H 4.853956 4.606805 3.441934 2.187157 2.681728 15 S 4.911007 3.842070 2.685839 3.015726 4.293352 16 O 4.723913 3.827774 3.036722 3.391982 4.369543 17 O 5.060774 4.292808 2.938868 2.462208 3.643934 18 H 4.799492 4.223863 2.940774 2.162487 3.158435 19 H 4.053773 2.663620 2.169514 3.430919 4.592072 6 7 8 9 10 6 C 0.000000 7 H 4.822050 0.000000 8 H 2.158979 5.312416 0.000000 9 H 3.408289 3.433426 2.481118 0.000000 10 C 4.287046 1.104064 4.674818 2.745403 0.000000 11 C 3.803124 2.930821 5.389259 4.674926 2.859905 12 H 2.156943 4.976761 4.305241 4.978528 4.649548 13 H 1.088474 5.893092 2.486727 4.305778 5.375333 14 H 4.070865 4.033641 5.924437 5.560962 3.924841 15 S 5.095139 2.435826 5.849267 4.191335 1.843639 16 O 4.953170 3.588370 5.547659 4.136978 2.669794 17 O 4.801535 2.856590 6.120434 4.967543 2.658247 18 H 4.373849 2.713282 5.865987 5.019209 3.060050 19 H 4.840231 1.763674 4.743245 2.431937 1.102075 11 12 13 14 15 11 C 0.000000 12 H 2.734045 0.000000 13 H 4.676543 2.481640 0.000000 14 H 1.108015 2.448762 4.759305 0.000000 15 S 2.738527 4.908870 6.120542 3.526640 0.000000 16 O 3.498411 5.000774 5.889237 4.069961 1.456442 17 O 1.435494 3.940941 5.734700 2.005288 1.673918 18 H 1.110611 3.350595 5.240237 1.806300 3.260668 19 H 3.952494 5.548730 5.909876 5.001919 2.447328 16 17 18 19 16 O 0.000000 17 O 2.601893 0.000000 18 H 4.306188 2.038814 0.000000 19 H 2.973970 3.642441 4.141939 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786720 -0.933334 -0.164118 2 6 0 1.577896 -1.416353 0.344619 3 6 0 0.501701 -0.541895 0.544548 4 6 0 0.643061 0.826749 0.225691 5 6 0 1.851196 1.296140 -0.299969 6 6 0 2.923806 0.419511 -0.488336 7 1 0 -1.035176 -0.646326 2.049896 8 1 0 3.622217 -1.615970 -0.314474 9 1 0 1.472641 -2.473474 0.579931 10 6 0 -0.813871 -1.024063 1.036340 11 6 0 -0.504901 1.761022 0.464590 12 1 0 1.958336 2.346701 -0.567131 13 1 0 3.862881 0.789945 -0.895389 14 1 0 -0.416490 2.712982 -0.095457 15 16 0 -2.093899 -0.389016 -0.128669 16 8 0 -1.756398 -0.880660 -1.457428 17 8 0 -1.776300 1.245606 0.042052 18 1 0 -0.616636 1.986748 1.546264 19 1 0 -0.877449 -2.122580 1.097877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9378362 0.8005981 0.6701841 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 344.9448655360 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006135 0.000136 -0.001790 Ang= -0.73 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) = -0.766614703693E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329581 0.000371109 0.000327022 2 6 -0.000504835 0.000657214 -0.000257428 3 6 -0.000522947 -0.001036681 -0.000178291 4 6 0.001358891 0.001185221 0.001024835 5 6 -0.000772112 0.000105338 -0.000285197 6 6 -0.000206293 -0.000532608 -0.000034303 7 1 -0.000000077 -0.000258991 0.000375840 8 1 0.000081370 -0.000044845 -0.000002461 9 1 0.000111954 0.000039123 -0.000054412 10 6 0.000408278 -0.000585766 -0.001047179 11 6 -0.000121220 0.000272641 -0.000380344 12 1 -0.000091160 -0.000013342 -0.000038824 13 1 0.000002967 -0.000040988 0.000057517 14 1 0.000162005 -0.000207547 -0.000715110 15 16 -0.000017241 0.000381427 0.001085840 16 8 0.000241515 0.000717576 -0.000533927 17 8 -0.000822194 -0.001351089 0.001411383 18 1 0.000106381 -0.000078162 -0.000265866 19 1 0.000255139 0.000420371 -0.000489095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411383 RMS 0.000557555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001221824 RMS 0.000346732 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.54D-04 DEPred=-2.74D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.7758D+00 7.8365D-01 Trust test= 1.29D+00 RLast= 2.61D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00771 0.01468 0.01577 0.01664 Eigenvalues --- 0.02080 0.02091 0.02112 0.02118 0.02118 Eigenvalues --- 0.02136 0.04415 0.05890 0.06552 0.07002 Eigenvalues --- 0.07276 0.09181 0.10359 0.11890 0.12240 Eigenvalues --- 0.14582 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.20036 0.21999 0.22535 0.22771 0.23167 Eigenvalues --- 0.23979 0.24711 0.31034 0.32222 0.32773 Eigenvalues --- 0.32955 0.33192 0.33333 0.34689 0.34888 Eigenvalues --- 0.34935 0.34997 0.35067 0.38770 0.40400 Eigenvalues --- 0.41518 0.44351 0.45539 0.45981 0.46434 Eigenvalues --- 0.89607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.65556265D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60404 -0.60404 Iteration 1 RMS(Cart)= 0.02708226 RMS(Int)= 0.00081994 Iteration 2 RMS(Cart)= 0.00089911 RMS(Int)= 0.00038357 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00038357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64114 -0.00027 0.00033 -0.00094 -0.00053 2.64061 R2 2.64163 0.00046 -0.00077 0.00090 0.00026 2.64189 R3 2.05855 -0.00005 -0.00001 -0.00018 -0.00018 2.05836 R4 2.64754 0.00064 0.00020 0.00166 0.00181 2.64935 R5 2.05621 0.00008 0.00021 0.00014 0.00035 2.05655 R6 2.66903 -0.00101 -0.00086 -0.00029 -0.00123 2.66780 R7 2.80615 -0.00008 -0.00173 0.00160 0.00010 2.80625 R8 2.64308 0.00069 0.00015 0.00211 0.00218 2.64525 R9 2.83317 0.00022 -0.00094 0.00096 -0.00016 2.83301 R10 2.64187 -0.00024 0.00034 -0.00094 -0.00056 2.64131 R11 2.05844 0.00007 0.00028 0.00016 0.00044 2.05888 R12 2.05692 -0.00005 0.00002 -0.00015 -0.00013 2.05679 R13 2.08638 0.00037 0.00061 0.00170 0.00230 2.08868 R14 3.48397 -0.00064 -0.00025 -0.00097 -0.00105 3.48293 R15 2.08262 0.00046 -0.00296 0.00183 -0.00114 2.08148 R16 2.09384 0.00044 -0.00158 0.00205 0.00048 2.09432 R17 2.71269 0.00022 0.00314 0.00079 0.00369 2.71638 R18 2.09875 -0.00029 -0.00022 -0.00020 -0.00042 2.09833 R19 2.75228 0.00068 0.00069 0.00076 0.00145 2.75373 R20 3.16325 0.00122 -0.01794 0.00335 -0.01466 3.14859 A1 2.09868 -0.00003 -0.00096 0.00003 -0.00087 2.09781 A2 2.09098 -0.00002 -0.00010 -0.00013 -0.00025 2.09072 A3 2.09351 0.00006 0.00106 0.00009 0.00112 2.09463 A4 2.09511 -0.00008 0.00142 0.00031 0.00161 2.09672 A5 2.09225 0.00004 -0.00108 -0.00005 -0.00107 2.09118 A6 2.09581 0.00005 -0.00033 -0.00026 -0.00054 2.09527 A7 2.08947 0.00015 -0.00033 -0.00021 -0.00052 2.08895 A8 2.12366 0.00016 -0.00383 -0.00202 -0.00530 2.11836 A9 2.06927 -0.00031 0.00419 0.00232 0.00594 2.07521 A10 2.09037 0.00005 -0.00116 -0.00043 -0.00138 2.08898 A11 2.08432 0.00049 0.00706 0.00589 0.01199 2.09631 A12 2.10848 -0.00054 -0.00591 -0.00547 -0.01063 2.09785 A13 2.09778 -0.00007 0.00172 0.00028 0.00182 2.09960 A14 2.09533 0.00010 -0.00030 0.00023 0.00003 2.09536 A15 2.09007 -0.00003 -0.00142 -0.00052 -0.00185 2.08822 A16 2.09481 -0.00001 -0.00067 0.00003 -0.00061 2.09419 A17 2.09520 0.00006 0.00098 0.00016 0.00112 2.09633 A18 2.09314 -0.00004 -0.00031 -0.00019 -0.00051 2.09263 A19 1.95037 -0.00017 -0.00129 0.00061 -0.00095 1.94942 A20 1.86918 0.00076 -0.00011 0.00366 0.00368 1.87286 A21 1.97497 -0.00032 0.00341 -0.00409 -0.00055 1.97442 A22 1.89979 -0.00057 -0.00678 -0.00081 -0.00777 1.89202 A23 1.85272 0.00029 -0.00060 0.00174 0.00118 1.85390 A24 1.91619 -0.00002 0.00514 -0.00116 0.00404 1.92024 A25 1.97551 -0.00029 -0.00094 -0.00361 -0.00408 1.97143 A26 1.99052 0.00072 0.00469 0.00808 0.01091 2.00143 A27 1.93787 -0.00021 0.00201 -0.00245 -0.00007 1.93780 A28 1.80326 -0.00009 -0.00080 0.00057 0.00035 1.80361 A29 1.90254 0.00029 0.00252 0.00141 0.00380 1.90633 A30 1.84476 -0.00042 -0.00809 -0.00389 -0.01137 1.83339 A31 1.87480 -0.00093 0.00204 -0.00426 -0.00196 1.87285 A32 1.71145 0.00033 -0.00124 -0.00009 -0.00236 1.70909 A33 1.95921 0.00017 -0.00566 0.00779 0.00214 1.96135 A34 2.15159 -0.00100 0.00899 0.00049 0.00721 2.15880 D1 -0.01139 0.00000 0.00065 0.00041 0.00105 -0.01034 D2 3.12444 -0.00004 0.00224 -0.00071 0.00158 3.12602 D3 3.13753 0.00004 0.00002 0.00126 0.00125 3.13878 D4 -0.00983 -0.00001 0.00161 0.00014 0.00178 -0.00805 D5 0.00380 -0.00002 -0.00117 -0.00049 -0.00169 0.00211 D6 -3.12894 -0.00001 -0.00129 -0.00038 -0.00167 -3.13060 D7 3.13806 -0.00005 -0.00054 -0.00134 -0.00190 3.13616 D8 0.00532 -0.00004 -0.00067 -0.00123 -0.00188 0.00345 D9 0.00371 0.00002 0.00127 0.00060 0.00194 0.00564 D10 3.10225 0.00003 0.00211 0.00313 0.00536 3.10760 D11 -3.13211 0.00006 -0.00032 0.00172 0.00141 -3.13070 D12 -0.03357 0.00007 0.00052 0.00425 0.00483 -0.02874 D13 0.01150 -0.00003 -0.00270 -0.00154 -0.00430 0.00720 D14 -3.12314 -0.00002 -0.00187 0.00131 -0.00074 -3.12389 D15 -3.08838 -0.00005 -0.00331 -0.00389 -0.00736 -3.09575 D16 0.06016 -0.00004 -0.00248 -0.00105 -0.00381 0.05636 D17 1.96549 -0.00006 -0.00258 -0.01468 -0.01733 1.94816 D18 -2.23867 -0.00038 -0.01169 -0.01301 -0.02505 -2.26372 D19 -0.12475 -0.00008 -0.00328 -0.01449 -0.01780 -0.14254 D20 -1.21867 -0.00004 -0.00186 -0.01223 -0.01409 -1.23276 D21 0.86035 -0.00036 -0.01097 -0.01057 -0.02181 0.83854 D22 2.97428 -0.00006 -0.00256 -0.01204 -0.01455 2.95972 D23 -0.01912 0.00002 0.00218 0.00147 0.00367 -0.01545 D24 3.11911 0.00003 0.00355 0.00040 0.00393 3.12304 D25 3.11542 0.00001 0.00138 -0.00137 0.00021 3.11562 D26 -0.02953 0.00002 0.00275 -0.00243 0.00046 -0.02908 D27 -2.82641 0.00022 0.03726 0.02440 0.06193 -2.76447 D28 -0.77130 0.00041 0.03889 0.02831 0.06726 -0.70404 D29 1.31043 0.00021 0.03312 0.02707 0.06000 1.37043 D30 0.32221 0.00023 0.03809 0.02725 0.06547 0.38769 D31 2.37732 0.00042 0.03972 0.03116 0.07080 2.44811 D32 -1.82414 0.00022 0.03395 0.02992 0.06354 -1.76060 D33 0.01153 0.00000 -0.00026 -0.00046 -0.00069 0.01084 D34 -3.13891 0.00000 -0.00012 -0.00056 -0.00070 -3.13961 D35 -3.12671 0.00000 -0.00163 0.00060 -0.00094 -3.12766 D36 0.00603 -0.00001 -0.00149 0.00049 -0.00096 0.00508 D37 1.00897 0.00032 -0.01213 0.00592 -0.00597 1.00301 D38 -1.02333 0.00028 -0.00606 -0.00122 -0.00671 -1.03004 D39 3.12034 0.00023 -0.01761 0.00833 -0.00934 3.11100 D40 1.08803 0.00020 -0.01155 0.00119 -0.01008 1.07795 D41 -1.14171 0.00024 -0.01928 0.00931 -0.01009 -1.15181 D42 3.10916 0.00020 -0.01321 0.00217 -0.01083 3.09833 D43 0.40031 -0.00043 -0.06022 -0.04350 -0.10393 0.29638 D44 2.55197 -0.00043 -0.05924 -0.04292 -0.10242 2.44955 D45 -1.73337 -0.00030 -0.05995 -0.04263 -0.10245 -1.83582 D46 0.42488 -0.00027 0.04273 0.02865 0.07144 0.49632 D47 -1.54069 0.00055 0.04291 0.03098 0.07414 -1.46655 Item Value Threshold Converged? Maximum Force 0.001222 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.121721 0.001800 NO RMS Displacement 0.027093 0.001200 NO Predicted change in Energy=-1.419359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028970 2.704372 -2.160896 2 6 0 -0.052617 2.611485 -1.165557 3 6 0 0.140834 1.403999 -0.479931 4 6 0 -0.650618 0.280988 -0.804671 5 6 0 -1.615202 0.381105 -1.814133 6 6 0 -1.809143 1.590956 -2.486648 7 1 0 0.769143 1.145667 1.564283 8 1 0 -1.176298 3.645997 -2.688227 9 1 0 0.561087 3.477989 -0.927029 10 6 0 1.198691 1.262109 0.552563 11 6 0 -0.467364 -1.008338 -0.062008 12 1 0 -2.217359 -0.486636 -2.081477 13 1 0 -2.562239 1.662013 -3.269223 14 1 0 -0.839541 -1.887773 -0.624447 15 16 0 2.158135 -0.258964 0.149119 16 8 0 2.677567 -0.098000 -1.202821 17 8 0 0.900322 -1.349385 0.219727 18 1 0 -0.965327 -0.971120 0.929761 19 1 0 1.873404 2.131288 0.602922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397352 0.000000 3 C 2.425914 1.401974 0.000000 4 C 2.802729 2.432912 1.411738 0.000000 5 C 2.421050 2.799449 2.431063 1.399807 0.000000 6 C 1.398028 2.423251 2.804332 2.426364 1.397722 7 H 4.420377 3.205610 2.154140 2.894017 4.205158 8 H 1.089239 2.156710 3.411446 3.891967 3.408254 9 H 2.156198 1.088282 2.162856 3.421113 3.887657 10 C 3.795452 2.517642 1.485004 2.494920 3.780927 11 C 4.301738 3.806962 2.522684 1.499164 2.513569 12 H 3.406041 3.888878 3.420603 2.161980 1.089514 13 H 2.160050 3.409562 3.892728 3.411091 2.157520 14 H 4.846067 4.599498 3.437700 2.184422 2.676717 15 S 4.926984 3.854254 2.688987 3.015022 4.301409 16 O 4.744430 3.846635 3.035389 3.373273 4.362466 17 O 5.081583 4.302975 2.940657 2.472432 3.668657 18 H 4.802651 4.249524 2.975233 2.162191 3.127268 19 H 4.048566 2.658507 2.168713 3.431561 4.590824 6 7 8 9 10 6 C 0.000000 7 H 4.822436 0.000000 8 H 2.159705 5.302851 0.000000 9 H 3.407535 3.419013 2.479627 0.000000 10 C 4.288590 1.105283 4.671853 2.739681 0.000000 11 C 3.799418 2.968756 5.390960 4.683280 2.882424 12 H 2.155735 4.987502 4.304720 4.977024 4.654640 13 H 1.088405 5.893004 2.488892 4.305671 5.376854 14 H 4.063185 4.071875 5.915675 5.553803 3.932112 15 S 5.109674 2.430016 5.866660 4.203984 1.843085 16 O 4.962998 3.584084 5.574605 4.164522 2.668022 17 O 4.828175 2.837309 6.141856 4.973296 2.649473 18 H 4.352942 2.809233 5.869592 5.056894 3.132501 19 H 4.837205 1.764953 4.735681 2.424155 1.101474 11 12 13 14 15 11 C 0.000000 12 H 2.722666 0.000000 13 H 4.669637 2.479189 0.000000 14 H 1.108269 2.446324 4.750107 0.000000 15 S 2.738500 4.916537 6.136542 3.498212 0.000000 16 O 3.467097 4.988324 5.901121 3.988465 1.457210 17 O 1.437446 3.969862 5.764601 2.007390 1.666162 18 H 1.110386 3.296947 5.207205 1.808767 3.297360 19 H 3.972226 5.549222 5.906661 5.001936 2.449554 16 17 18 19 16 O 0.000000 17 O 2.597732 0.000000 18 H 4.310559 2.031718 0.000000 19 H 2.979448 3.634393 4.217837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.798776 -0.925285 -0.162124 2 6 0 1.588052 -1.417178 0.332631 3 6 0 0.504080 -0.550190 0.529781 4 6 0 0.639572 0.820385 0.219666 5 6 0 1.852156 1.299363 -0.289921 6 6 0 2.931625 0.430880 -0.474613 7 1 0 -1.029357 -0.693317 2.035902 8 1 0 3.638145 -1.603396 -0.310672 9 1 0 1.486919 -2.476599 0.560128 10 6 0 -0.807824 -1.050277 1.013576 11 6 0 -0.506041 1.759989 0.448154 12 1 0 1.957727 2.352700 -0.547561 13 1 0 3.872075 0.810631 -0.869541 14 1 0 -0.434702 2.684282 -0.159177 15 16 0 -2.099164 -0.392386 -0.125100 16 8 0 -1.761187 -0.841515 -1.469539 17 8 0 -1.795446 1.230801 0.096520 18 1 0 -0.589420 2.033095 1.521196 19 1 0 -0.864059 -2.149623 1.052588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9498563 0.7968802 0.6673397 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 344.8555984924 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005226 -0.000423 -0.000988 Ang= -0.61 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) = -0.768689375545E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514335 0.000295124 0.000449814 2 6 -0.000567429 0.000474773 -0.000231771 3 6 -0.000401458 -0.000759747 -0.000223054 4 6 0.001210920 0.001115698 0.000708960 5 6 -0.000644418 0.000212273 -0.000355611 6 6 -0.000137822 -0.000701544 0.000114576 7 1 -0.000040928 0.000092416 0.000006331 8 1 -0.000014511 -0.000054363 -0.000033154 9 1 0.000096108 -0.000055900 -0.000012999 10 6 -0.000249187 -0.001371939 -0.000407737 11 6 0.000872866 -0.000012660 0.000091622 12 1 0.000036132 -0.000000100 0.000026230 13 1 0.000009729 0.000055907 0.000034874 14 1 -0.000023173 -0.000160822 -0.000558806 15 16 0.001514286 0.001890401 0.000338119 16 8 0.000421925 0.000639770 -0.000383971 17 8 -0.002991233 -0.002051427 0.001100370 18 1 -0.000085836 -0.000038498 -0.000159527 19 1 0.000479693 0.000430638 -0.000504265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991233 RMS 0.000741120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002942182 RMS 0.000407329 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.07D-04 DEPred=-1.42D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 2.7758D+00 8.0234D-01 Trust test= 1.46D+00 RLast= 2.67D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00600 0.01470 0.01551 0.01667 Eigenvalues --- 0.02078 0.02092 0.02112 0.02118 0.02118 Eigenvalues --- 0.02138 0.04423 0.05873 0.06610 0.07112 Eigenvalues --- 0.07387 0.09242 0.10478 0.11997 0.12334 Eigenvalues --- 0.14579 0.15999 0.16000 0.16000 0.16042 Eigenvalues --- 0.20348 0.21999 0.22203 0.22663 0.22907 Eigenvalues --- 0.23851 0.24624 0.31083 0.32434 0.32858 Eigenvalues --- 0.32960 0.33262 0.33306 0.34874 0.34898 Eigenvalues --- 0.34994 0.35005 0.38013 0.39955 0.41347 Eigenvalues --- 0.41634 0.44215 0.45488 0.45955 0.46870 Eigenvalues --- 0.89551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.69818038D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.97828 -2.64688 0.66860 Iteration 1 RMS(Cart)= 0.04536405 RMS(Int)= 0.00188364 Iteration 2 RMS(Cart)= 0.00218997 RMS(Int)= 0.00056937 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00056936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.00045 -0.00142 -0.00124 -0.00253 2.63808 R2 2.64189 0.00037 0.00137 -0.00037 0.00119 2.64308 R3 2.05836 -0.00003 -0.00036 0.00009 -0.00027 2.05809 R4 2.64935 0.00029 0.00336 -0.00112 0.00216 2.65151 R5 2.05655 0.00001 0.00046 -0.00025 0.00021 2.05677 R6 2.66780 -0.00100 -0.00148 -0.00383 -0.00560 2.66220 R7 2.80625 -0.00030 0.00213 -0.00416 -0.00170 2.80455 R8 2.64525 0.00043 0.00414 -0.00075 0.00327 2.64852 R9 2.83301 0.00024 0.00072 -0.00066 -0.00034 2.83267 R10 2.64131 -0.00042 -0.00148 -0.00107 -0.00247 2.63884 R11 2.05888 -0.00003 0.00057 -0.00045 0.00011 2.05900 R12 2.05679 -0.00003 -0.00029 0.00009 -0.00019 2.05660 R13 2.08868 0.00001 0.00389 -0.00220 0.00168 2.09036 R14 3.48293 -0.00075 -0.00179 -0.00444 -0.00569 3.47724 R15 2.08148 0.00061 0.00103 0.00050 0.00153 2.08302 R16 2.09432 0.00042 0.00269 -0.00049 0.00220 2.09652 R17 2.71638 -0.00062 0.00382 -0.00382 -0.00047 2.71591 R18 2.09833 -0.00011 -0.00059 0.00040 -0.00019 2.09814 R19 2.75373 0.00058 0.00211 0.00038 0.00249 2.75621 R20 3.14859 0.00294 -0.00914 0.00541 -0.00379 3.14480 A1 2.09781 -0.00003 -0.00066 -0.00074 -0.00133 2.09648 A2 2.09072 0.00007 -0.00039 0.00143 0.00100 2.09173 A3 2.09463 -0.00004 0.00104 -0.00068 0.00033 2.09496 A4 2.09672 -0.00009 0.00161 0.00037 0.00179 2.09851 A5 2.09118 0.00011 -0.00092 0.00082 -0.00001 2.09117 A6 2.09527 -0.00003 -0.00069 -0.00118 -0.00178 2.09349 A7 2.08895 0.00018 -0.00067 0.00061 -0.00002 2.08893 A8 2.11836 0.00006 -0.00625 -0.00279 -0.00822 2.11015 A9 2.07521 -0.00023 0.00712 0.00233 0.00853 2.08374 A10 2.08898 0.00004 -0.00146 -0.00036 -0.00146 2.08752 A11 2.09631 0.00049 0.01589 0.00414 0.01843 2.11474 A12 2.09785 -0.00053 -0.01448 -0.00379 -0.01707 2.08078 A13 2.09960 -0.00008 0.00170 0.00052 0.00192 2.10152 A14 2.09536 0.00001 0.00038 -0.00146 -0.00093 2.09443 A15 2.08822 0.00008 -0.00209 0.00095 -0.00099 2.08723 A16 2.09419 -0.00001 -0.00047 -0.00042 -0.00087 2.09333 A17 2.09633 -0.00005 0.00114 -0.00093 0.00020 2.09653 A18 2.09263 0.00006 -0.00067 0.00136 0.00068 2.09331 A19 1.94942 -0.00032 -0.00045 -0.00275 -0.00318 1.94624 A20 1.87286 0.00067 0.00739 0.00402 0.01112 1.88398 A21 1.97442 -0.00022 -0.00487 -0.00133 -0.00598 1.96843 A22 1.89202 -0.00008 -0.00786 0.00332 -0.00458 1.88744 A23 1.85390 0.00025 0.00300 0.00053 0.00346 1.85736 A24 1.92024 -0.00033 0.00231 -0.00374 -0.00115 1.91909 A25 1.97143 -0.00029 -0.00704 -0.00282 -0.00935 1.96207 A26 2.00143 0.00051 0.01639 0.00168 0.01537 2.01680 A27 1.93780 -0.00022 -0.00235 0.00071 -0.00095 1.93685 A28 1.80361 0.00001 0.00159 0.00077 0.00359 1.80721 A29 1.90633 0.00017 0.00472 -0.00043 0.00411 1.91044 A30 1.83339 -0.00017 -0.01353 0.00022 -0.01276 1.82063 A31 1.87285 -0.00061 -0.00613 0.00100 -0.00492 1.86792 A32 1.70909 -0.00015 -0.00330 -0.00010 -0.00486 1.70423 A33 1.96135 0.00043 0.01050 -0.00024 0.01048 1.97183 A34 2.15880 -0.00084 0.00431 0.00147 0.00247 2.16127 D1 -0.01034 0.00001 0.00136 0.00021 0.00150 -0.00884 D2 3.12602 -0.00004 0.00063 0.00145 0.00199 3.12801 D3 3.13878 0.00003 0.00246 -0.00189 0.00056 3.13934 D4 -0.00805 -0.00002 0.00174 -0.00065 0.00106 -0.00699 D5 0.00211 0.00000 -0.00205 -0.00029 -0.00233 -0.00021 D6 -3.13060 -0.00002 -0.00187 -0.00206 -0.00387 -3.13447 D7 3.13616 -0.00001 -0.00316 0.00182 -0.00138 3.13478 D8 0.00345 -0.00003 -0.00298 0.00005 -0.00293 0.00052 D9 0.00564 -0.00003 0.00242 -0.00069 0.00176 0.00740 D10 3.10760 0.00003 0.00826 0.00386 0.01193 3.11953 D11 -3.13070 0.00002 0.00314 -0.00194 0.00125 -3.12945 D12 -0.02874 0.00008 0.00898 0.00261 0.01143 -0.01731 D13 0.00720 0.00003 -0.00552 0.00127 -0.00417 0.00302 D14 -3.12389 0.00010 0.00060 0.00327 0.00381 -3.12007 D15 -3.09575 -0.00003 -0.01090 -0.00306 -0.01382 -3.10956 D16 0.05636 0.00004 -0.00478 -0.00106 -0.00583 0.05053 D17 1.94816 -0.00016 -0.03144 -0.01599 -0.04737 1.90079 D18 -2.26372 -0.00002 -0.03661 -0.01102 -0.04785 -2.31158 D19 -0.14254 -0.00010 -0.03158 -0.01376 -0.04538 -0.18792 D20 -1.23276 -0.00010 -0.02582 -0.01151 -0.03741 -1.27017 D21 0.83854 0.00004 -0.03100 -0.00653 -0.03790 0.80065 D22 2.95972 -0.00004 -0.02596 -0.00928 -0.03542 2.92430 D23 -0.01545 -0.00001 0.00485 -0.00137 0.00336 -0.01209 D24 3.12304 0.00001 0.00384 0.00126 0.00499 3.12802 D25 3.11562 -0.00008 -0.00112 -0.00332 -0.00426 3.11137 D26 -0.02908 -0.00006 -0.00214 -0.00069 -0.00263 -0.03171 D27 -2.76447 0.00003 0.08128 0.01445 0.09640 -2.66807 D28 -0.70404 0.00021 0.09001 0.01457 0.10525 -0.59879 D29 1.37043 0.00019 0.08204 0.01655 0.09857 1.46900 D30 0.38769 0.00010 0.08736 0.01644 0.10427 0.49195 D31 2.44811 0.00028 0.09609 0.01656 0.11312 2.56123 D32 -1.76060 0.00026 0.08813 0.01854 0.10643 -1.65416 D33 0.01084 0.00000 -0.00108 0.00088 -0.00012 0.01072 D34 -3.13961 0.00002 -0.00125 0.00263 0.00142 -3.13819 D35 -3.12766 -0.00003 -0.00007 -0.00173 -0.00174 -3.12940 D36 0.00508 -0.00001 -0.00024 0.00002 -0.00020 0.00488 D37 1.00301 0.00033 0.00163 0.00539 0.00712 1.01013 D38 -1.03004 0.00011 -0.00656 0.00539 -0.00078 -1.03082 D39 3.11100 0.00029 0.00102 0.00627 0.00710 3.11810 D40 1.07795 0.00007 -0.00716 0.00627 -0.00080 1.07715 D41 -1.15181 0.00036 0.00137 0.00673 0.00802 -1.14378 D42 3.09833 0.00015 -0.00681 0.00673 0.00012 3.09846 D43 0.29638 -0.00029 -0.13895 -0.01747 -0.15637 0.14001 D44 2.44955 -0.00035 -0.13704 -0.01946 -0.15637 2.29318 D45 -1.83582 -0.00021 -0.13632 -0.01954 -0.15529 -1.99111 D46 0.49632 -0.00023 0.09403 0.00689 0.10053 0.59685 D47 -1.46655 0.00039 0.09918 0.00590 0.10521 -1.36133 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.183953 0.001800 NO RMS Displacement 0.045177 0.001200 NO Predicted change in Energy=-1.074446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040338 2.709997 -2.151591 2 6 0 -0.052776 2.614224 -1.169552 3 6 0 0.152724 1.404062 -0.489832 4 6 0 -0.636689 0.281752 -0.809049 5 6 0 -1.616920 0.385475 -1.805393 6 6 0 -1.823466 1.595864 -2.470430 7 1 0 0.791029 1.204154 1.555342 8 1 0 -1.195839 3.653012 -2.673772 9 1 0 0.562292 3.480795 -0.934290 10 6 0 1.216757 1.277780 0.537034 11 6 0 -0.464018 -1.019383 -0.085046 12 1 0 -2.222506 -0.481917 -2.066294 13 1 0 -2.588885 1.668664 -3.240649 14 1 0 -0.758772 -1.890923 -0.705028 15 16 0 2.154271 -0.268127 0.194817 16 8 0 2.676650 -0.159119 -1.162583 17 8 0 0.880014 -1.331493 0.317071 18 1 0 -1.042760 -1.026800 0.862445 19 1 0 1.903736 2.139736 0.548109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396013 0.000000 3 C 2.426995 1.403119 0.000000 4 C 2.803877 2.431326 1.408777 0.000000 5 C 2.419856 2.796098 2.428962 1.401539 0.000000 6 C 1.398656 2.421711 2.804439 2.428068 1.396416 7 H 4.400321 3.182037 2.151775 2.911967 4.214617 8 H 1.089096 2.156003 3.412622 3.892972 3.407079 9 H 2.155081 1.088394 2.162894 3.418643 3.884429 10 C 3.791362 2.512018 1.484105 2.497854 3.783238 11 C 4.302444 3.814233 2.533240 1.498982 2.502480 12 H 3.404866 3.885610 3.418167 2.163023 1.089575 13 H 2.160653 3.408134 3.892741 3.412810 2.156676 14 H 4.831179 4.583729 3.425501 2.178587 2.670058 15 S 4.957860 3.878210 2.696507 3.016550 4.318555 16 O 4.798537 3.891175 3.044064 3.361186 4.375446 17 O 5.110351 4.318430 2.943349 2.484169 3.699664 18 H 4.800841 4.285574 3.027693 2.161272 3.072709 19 H 4.034991 2.646401 2.164390 3.427498 4.583821 6 7 8 9 10 6 C 0.000000 7 H 4.816208 0.000000 8 H 2.160352 5.275410 0.000000 9 H 3.406542 3.381373 2.479210 0.000000 10 C 4.288236 1.106172 4.666007 2.728808 0.000000 11 C 3.791790 3.034819 5.391506 4.693200 2.913579 12 H 2.154004 5.004046 4.303569 4.973894 4.658581 13 H 1.088304 5.885671 2.489892 4.305001 5.376485 14 H 4.050667 4.134085 5.899338 5.536526 3.935239 15 S 5.138131 2.424266 5.901472 4.226546 1.840074 16 O 5.004145 3.577876 5.640231 4.215637 2.661703 17 O 4.862961 2.823250 6.172487 4.982466 2.640092 18 H 4.312299 2.969856 5.867614 5.111053 3.243824 19 H 4.826946 1.768601 4.719945 2.407367 1.102285 11 12 13 14 15 11 C 0.000000 12 H 2.703053 0.000000 13 H 4.658164 2.477568 0.000000 14 H 1.109432 2.445580 4.738074 0.000000 15 S 2.738274 4.930974 6.168559 3.453840 0.000000 16 O 3.430005 4.992256 5.948530 3.874355 1.458526 17 O 1.437196 4.003479 5.804445 2.010788 1.664159 18 H 1.110287 3.204093 5.146981 1.812272 3.352957 19 H 3.998396 5.543829 5.895782 4.990542 2.446505 16 17 18 19 16 O 0.000000 17 O 2.606096 0.000000 18 H 4.322918 2.021715 0.000000 19 H 2.967928 3.626405 4.336773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.818259 -0.917014 -0.156681 2 6 0 1.603665 -1.420207 0.312795 3 6 0 0.508880 -0.562872 0.500324 4 6 0 0.637722 0.808350 0.204012 5 6 0 1.857912 1.300767 -0.278662 6 6 0 2.946693 0.443898 -0.452757 7 1 0 -1.007811 -0.773649 2.012064 8 1 0 3.664553 -1.587807 -0.297938 9 1 0 1.505473 -2.482262 0.529589 10 6 0 -0.797186 -1.086450 0.972156 11 6 0 -0.501694 1.758600 0.417797 12 1 0 1.960897 2.357836 -0.521916 13 1 0 3.891579 0.835037 -0.825052 14 1 0 -0.454896 2.634866 -0.261032 15 16 0 -2.111535 -0.392089 -0.112382 16 8 0 -1.792895 -0.791208 -1.478570 17 8 0 -1.812235 1.218532 0.180438 18 1 0 -0.535434 2.108065 1.471112 19 1 0 -0.844268 -2.187686 0.962444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9693498 0.7898467 0.6610669 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 344.6356447230 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007000 -0.001635 -0.000359 Ang= -0.82 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) = -0.771073562201E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322204 0.000352735 0.000187409 2 6 -0.000298076 0.000684792 -0.000290713 3 6 -0.000138633 -0.000097858 -0.000107217 4 6 0.000090608 0.000338663 0.000246579 5 6 -0.000685703 0.000138366 -0.000494422 6 6 -0.000187044 -0.000494246 -0.000009226 7 1 -0.000011336 0.000324802 -0.000110385 8 1 -0.000070056 -0.000020801 -0.000062194 9 1 0.000067263 -0.000009421 -0.000002509 10 6 0.000167587 -0.001205799 0.000617776 11 6 0.001370702 -0.000879994 0.000292834 12 1 0.000066947 -0.000047572 -0.000004136 13 1 0.000012924 0.000086700 -0.000048759 14 1 -0.000197629 -0.000088958 -0.000175307 15 16 0.002029921 0.002150438 -0.000375594 16 8 0.000059919 -0.000022787 0.000075848 17 8 -0.002838289 -0.001378514 0.000401263 18 1 -0.000273960 -0.000074198 -0.000016529 19 1 0.000512651 0.000243651 -0.000124719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838289 RMS 0.000680599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002699495 RMS 0.000340384 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.38D-04 DEPred=-1.07D-04 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.7758D+00 1.2462D+00 Trust test= 2.22D+00 RLast= 4.15D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00566 0.01452 0.01525 0.01668 Eigenvalues --- 0.02077 0.02092 0.02113 0.02117 0.02119 Eigenvalues --- 0.02138 0.04357 0.05802 0.06688 0.07087 Eigenvalues --- 0.07355 0.09319 0.10584 0.12059 0.12360 Eigenvalues --- 0.14600 0.15999 0.16000 0.16002 0.16017 Eigenvalues --- 0.20380 0.21455 0.21999 0.22635 0.22765 Eigenvalues --- 0.23969 0.24627 0.31203 0.32320 0.32617 Eigenvalues --- 0.32902 0.33002 0.33440 0.34874 0.34900 Eigenvalues --- 0.34930 0.34998 0.35012 0.39378 0.40720 Eigenvalues --- 0.41514 0.43949 0.45699 0.45943 0.46466 Eigenvalues --- 0.89440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.55245356D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40935 0.61465 -1.56021 0.53621 Iteration 1 RMS(Cart)= 0.03920769 RMS(Int)= 0.00156259 Iteration 2 RMS(Cart)= 0.00157912 RMS(Int)= 0.00086672 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00086672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63808 -0.00002 -0.00187 0.00002 -0.00166 2.63642 R2 2.64308 0.00047 0.00144 0.00044 0.00218 2.64526 R3 2.05809 0.00002 -0.00029 0.00021 -0.00009 2.05801 R4 2.65151 0.00070 0.00256 0.00118 0.00363 2.65514 R5 2.05677 0.00003 0.00026 0.00001 0.00027 2.05704 R6 2.66220 0.00043 -0.00278 0.00070 -0.00250 2.65970 R7 2.80455 0.00072 0.00095 0.00091 0.00240 2.80695 R8 2.64852 0.00071 0.00344 0.00102 0.00427 2.65280 R9 2.83267 0.00079 0.00053 0.00243 0.00234 2.83501 R10 2.63884 -0.00005 -0.00188 -0.00005 -0.00182 2.63703 R11 2.05900 0.00000 0.00025 -0.00015 0.00011 2.05910 R12 2.05660 0.00003 -0.00023 0.00025 0.00001 2.05661 R13 2.09036 -0.00012 0.00251 -0.00179 0.00072 2.09108 R14 3.47724 -0.00040 -0.00318 -0.00306 -0.00541 3.47182 R15 2.08302 0.00051 0.00210 0.00069 0.00278 2.08580 R16 2.09652 0.00022 0.00279 -0.00056 0.00223 2.09875 R17 2.71591 -0.00070 0.00079 -0.00329 -0.00322 2.71269 R18 2.09814 0.00013 -0.00031 0.00085 0.00054 2.09867 R19 2.75621 -0.00005 0.00189 -0.00033 0.00156 2.75778 R20 3.14480 0.00270 -0.00064 0.00497 0.00421 3.14902 A1 2.09648 0.00008 -0.00058 -0.00023 -0.00069 2.09579 A2 2.09173 0.00005 0.00024 0.00120 0.00139 2.09312 A3 2.09496 -0.00014 0.00034 -0.00098 -0.00070 2.09426 A4 2.09851 -0.00004 0.00112 0.00044 0.00126 2.09977 A5 2.09117 0.00006 -0.00014 0.00027 0.00028 2.09146 A6 2.09349 -0.00002 -0.00098 -0.00072 -0.00154 2.09195 A7 2.08893 -0.00005 -0.00025 -0.00025 -0.00045 2.08848 A8 2.11015 0.00010 -0.00540 -0.00180 -0.00593 2.10422 A9 2.08374 -0.00005 0.00586 0.00207 0.00654 2.09028 A10 2.08752 -0.00006 -0.00099 -0.00052 -0.00096 2.08656 A11 2.11474 0.00015 0.01355 0.00229 0.01338 2.12812 A12 2.08078 -0.00009 -0.01262 -0.00172 -0.01246 2.06832 A13 2.10152 -0.00004 0.00112 0.00051 0.00116 2.10268 A14 2.09443 -0.00004 -0.00009 -0.00119 -0.00104 2.09339 A15 2.08723 0.00008 -0.00104 0.00068 -0.00012 2.08711 A16 2.09333 0.00011 -0.00039 0.00005 -0.00031 2.09302 A17 2.09653 -0.00015 0.00036 -0.00116 -0.00082 2.09571 A18 2.09331 0.00004 0.00003 0.00112 0.00113 2.09444 A19 1.94624 -0.00020 -0.00113 -0.00204 -0.00317 1.94307 A20 1.88398 0.00018 0.00841 0.00232 0.01022 1.89421 A21 1.96843 0.00009 -0.00604 0.00145 -0.00425 1.96419 A22 1.88744 0.00022 -0.00381 0.00374 -0.00011 1.88733 A23 1.85736 0.00001 0.00316 -0.00166 0.00139 1.85876 A24 1.91909 -0.00030 -0.00089 -0.00382 -0.00429 1.91479 A25 1.96207 -0.00010 -0.00718 -0.00069 -0.00713 1.95494 A26 2.01680 0.00009 0.01330 0.00033 0.00943 2.02624 A27 1.93685 -0.00013 -0.00224 -0.00025 -0.00139 1.93546 A28 1.80721 0.00020 0.00254 0.00248 0.00689 1.81409 A29 1.91044 -0.00006 0.00333 -0.00252 0.00052 1.91097 A30 1.82063 0.00002 -0.00968 0.00071 -0.00808 1.81256 A31 1.86792 0.00014 -0.00583 0.00381 -0.00176 1.86617 A32 1.70423 -0.00013 -0.00331 -0.00028 -0.00582 1.69841 A33 1.97183 -0.00001 0.01150 -0.00453 0.00731 1.97914 A34 2.16127 -0.00011 0.00041 0.00235 -0.00218 2.15909 D1 -0.00884 -0.00001 0.00111 -0.00030 0.00071 -0.00813 D2 3.12801 -0.00005 0.00044 -0.00058 -0.00028 3.12774 D3 3.13934 0.00002 0.00150 -0.00043 0.00106 3.14040 D4 -0.00699 -0.00002 0.00082 -0.00071 0.00007 -0.00692 D5 -0.00021 0.00002 -0.00165 0.00107 -0.00055 -0.00076 D6 -3.13447 0.00003 -0.00214 0.00101 -0.00105 -3.13552 D7 3.13478 -0.00001 -0.00203 0.00120 -0.00088 3.13389 D8 0.00052 0.00000 -0.00253 0.00115 -0.00139 -0.00087 D9 0.00740 -0.00003 0.00157 -0.00147 0.00013 0.00752 D10 3.11953 -0.00005 0.00849 -0.00065 0.00757 3.12710 D11 -3.12945 0.00002 0.00224 -0.00119 0.00111 -3.12834 D12 -0.01731 -0.00001 0.00916 -0.00037 0.00855 -0.00876 D13 0.00302 0.00005 -0.00372 0.00247 -0.00113 0.00189 D14 -3.12007 0.00001 0.00246 -0.00096 0.00140 -3.11867 D15 -3.10956 0.00007 -0.01025 0.00173 -0.00830 -3.11786 D16 0.05053 0.00003 -0.00408 -0.00170 -0.00577 0.04476 D17 1.90079 -0.00017 -0.03485 -0.01108 -0.04583 1.85497 D18 -2.31158 0.00010 -0.03486 -0.00624 -0.04140 -2.35298 D19 -0.18792 -0.00010 -0.03389 -0.00852 -0.04246 -0.23039 D20 -1.27017 -0.00019 -0.02810 -0.01031 -0.03849 -1.30866 D21 0.80065 0.00008 -0.02811 -0.00546 -0.03407 0.76657 D22 2.92430 -0.00012 -0.02714 -0.00774 -0.03513 2.88917 D23 -0.01209 -0.00003 0.00320 -0.00173 0.00130 -0.01079 D24 3.12802 -0.00006 0.00291 -0.00251 0.00026 3.12828 D25 3.11137 0.00001 -0.00276 0.00168 -0.00087 3.11050 D26 -0.03171 -0.00002 -0.00305 0.00090 -0.00191 -0.03362 D27 -2.66807 -0.00003 0.06981 0.01119 0.08203 -2.58604 D28 -0.59879 0.00023 0.07743 0.01419 0.09256 -0.50623 D29 1.46900 0.00021 0.07239 0.01516 0.08749 1.55649 D30 0.49195 -0.00006 0.07592 0.00776 0.08441 0.57637 D31 2.56123 0.00019 0.08354 0.01076 0.09495 2.65618 D32 -1.65416 0.00018 0.07850 0.01173 0.08987 -1.56429 D33 0.01072 -0.00001 -0.00053 -0.00004 -0.00046 0.01026 D34 -3.13819 -0.00001 -0.00003 0.00001 0.00003 -3.13816 D35 -3.12940 0.00002 -0.00024 0.00074 0.00058 -3.12882 D36 0.00488 0.00001 0.00026 0.00079 0.00107 0.00595 D37 1.01013 0.00008 0.00758 0.00037 0.00807 1.01820 D38 -1.03082 0.00010 -0.00180 0.00425 0.00303 -1.02779 D39 3.11810 0.00007 0.00898 0.00140 0.01011 3.12821 D40 1.07715 0.00010 -0.00040 0.00528 0.00507 1.08222 D41 -1.14378 0.00004 0.01006 -0.00053 0.00941 -1.13438 D42 3.09846 0.00007 0.00069 0.00335 0.00436 3.10282 D43 0.14001 -0.00017 -0.11698 -0.01662 -0.13337 0.00664 D44 2.29318 -0.00009 -0.11630 -0.01548 -0.13154 2.16164 D45 -1.99111 -0.00007 -0.11526 -0.01701 -0.13139 -2.12250 D46 0.59685 0.00008 0.07637 0.00819 0.08385 0.68071 D47 -1.36133 -0.00001 0.08090 0.00546 0.08653 -1.27480 Item Value Threshold Converged? Maximum Force 0.002699 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.150254 0.001800 NO RMS Displacement 0.039011 0.001200 NO Predicted change in Energy=-8.978867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051754 2.715813 -2.142968 2 6 0 -0.054833 2.618175 -1.171879 3 6 0 0.161486 1.404802 -0.497287 4 6 0 -0.627434 0.282576 -0.812146 5 6 0 -1.620174 0.389008 -1.798956 6 6 0 -1.836544 1.600157 -2.457433 7 1 0 0.812612 1.257963 1.547451 8 1 0 -1.214818 3.659656 -2.661236 9 1 0 0.561680 3.484736 -0.939712 10 6 0 1.233381 1.289386 0.524503 11 6 0 -0.459714 -1.029226 -0.103832 12 1 0 -2.226251 -0.479101 -2.056551 13 1 0 -2.610419 1.674879 -3.218978 14 1 0 -0.685866 -1.891689 -0.766000 15 16 0 2.150025 -0.276243 0.234833 16 8 0 2.676854 -0.214752 -1.124719 17 8 0 0.855471 -1.312976 0.396582 18 1 0 -1.103907 -1.076750 0.799564 19 1 0 1.934709 2.141337 0.500071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395134 0.000000 3 C 2.428779 1.405042 0.000000 4 C 2.805669 2.431523 1.407453 0.000000 5 C 2.419808 2.795122 2.429093 1.403800 0.000000 6 C 1.399811 2.421467 2.805791 2.430007 1.395454 7 H 4.384105 3.161865 2.150925 2.931349 4.227525 8 H 1.089050 2.156022 3.414858 3.894717 3.406608 9 H 2.154585 1.088539 2.163798 3.418201 3.883597 10 C 3.791033 2.510555 1.485373 2.502585 3.788393 11 C 4.305102 3.822066 2.542673 1.500221 2.496298 12 H 3.405053 3.884691 3.417848 2.164465 1.089631 13 H 2.161199 3.407557 3.894099 3.415198 2.156505 14 H 4.822758 4.571851 3.414244 2.175540 2.672360 15 S 4.985752 3.901011 2.704847 3.020385 4.335119 16 O 4.850522 3.935710 3.056747 3.356093 4.391307 17 O 5.130104 4.329281 2.943965 2.491148 3.721015 18 H 4.800495 4.317362 3.072644 2.161574 3.027752 19 H 4.029223 2.642170 2.163683 3.426585 4.581853 6 7 8 9 10 6 C 0.000000 7 H 4.813960 0.000000 8 H 2.160928 5.252775 0.000000 9 H 3.406845 3.347755 2.479957 0.000000 10 C 4.291032 1.106551 4.664846 2.722989 0.000000 11 C 3.787975 3.094637 5.394081 4.702956 2.938934 12 H 2.153112 5.024033 4.303248 4.973117 4.664594 13 H 1.088309 5.883010 2.489602 4.304980 5.379317 14 H 4.046974 4.185427 5.889749 5.522001 3.932957 15 S 5.163516 2.421864 5.933016 4.248218 1.837210 16 O 5.043886 3.575581 5.702371 4.265490 2.658192 17 O 4.886583 2.817101 6.193820 4.988991 2.632768 18 H 4.279091 3.111794 5.867110 5.158141 3.337240 19 H 4.823075 1.771005 4.713668 2.400605 1.103756 11 12 13 14 15 11 C 0.000000 12 H 2.690057 0.000000 13 H 4.652081 2.477589 0.000000 14 H 1.110610 2.456363 4.737237 0.000000 15 S 2.737227 4.944025 6.196573 3.413738 0.000000 16 O 3.397593 4.997863 5.992653 3.774743 1.459353 17 O 1.435493 4.026192 5.831976 2.015497 1.666387 18 H 1.110571 3.126378 5.098012 1.813801 3.398206 19 H 4.018759 5.542256 5.891273 4.973495 2.441599 16 17 18 19 16 O 0.000000 17 O 2.614936 0.000000 18 H 4.328979 2.014289 0.000000 19 H 2.956667 3.620461 4.436098 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835462 -0.910883 -0.151738 2 6 0 1.617915 -1.423901 0.296359 3 6 0 0.513380 -0.574182 0.475586 4 6 0 0.637573 0.798784 0.191922 5 6 0 1.864137 1.302304 -0.269230 6 6 0 2.959957 0.454339 -0.434833 7 1 0 -0.989587 -0.848453 1.989635 8 1 0 3.687891 -1.574946 -0.287435 9 1 0 1.521969 -2.488346 0.502926 10 6 0 -0.790656 -1.117252 0.934823 11 6 0 -0.499615 1.756510 0.392490 12 1 0 1.963830 2.361961 -0.502648 13 1 0 3.908175 0.853477 -0.789783 14 1 0 -0.476670 2.589501 -0.341713 15 16 0 -2.122897 -0.391398 -0.101330 16 8 0 -1.825173 -0.745490 -1.485415 17 8 0 -1.818926 1.208373 0.252477 18 1 0 -0.491690 2.170529 1.422972 19 1 0 -0.833686 -2.218733 0.878562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9838285 0.7832712 0.6554555 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 344.3573047200 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006274 -0.001492 -0.000054 Ang= -0.74 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) = -0.772381089631E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147530 -0.000096215 0.000111261 2 6 -0.000068148 -0.000060732 -0.000049943 3 6 0.000057561 0.000136608 0.000037307 4 6 -0.000571490 0.000201107 -0.000029698 5 6 0.000018318 0.000228590 -0.000074311 6 6 0.000120944 -0.000129309 0.000152826 7 1 -0.000003697 0.000296744 -0.000196832 8 1 -0.000065740 -0.000023637 -0.000000080 9 1 -0.000031399 -0.000053036 0.000028315 10 6 0.000089138 -0.000423311 0.000178331 11 6 0.001115540 -0.000760032 -0.000127386 12 1 0.000065652 -0.000001704 0.000061423 13 1 0.000025396 0.000056871 -0.000032348 14 1 -0.000135258 0.000142835 0.000073134 15 16 0.001443092 0.001754441 -0.000442309 16 8 -0.000336609 -0.000495227 0.000342813 17 8 -0.001714361 -0.000683590 -0.000100812 18 1 -0.000260802 -0.000089230 0.000009220 19 1 0.000104331 -0.000001172 0.000059088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754441 RMS 0.000461655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511803 RMS 0.000216911 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.31D-04 DEPred=-8.98D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 2.7758D+00 1.0613D+00 Trust test= 1.46D+00 RLast= 3.54D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00591 0.01443 0.01509 0.01667 Eigenvalues --- 0.02079 0.02093 0.02114 0.02118 0.02120 Eigenvalues --- 0.02139 0.04340 0.05745 0.06754 0.07010 Eigenvalues --- 0.07447 0.09399 0.10611 0.12194 0.12367 Eigenvalues --- 0.14894 0.15971 0.16000 0.16002 0.16005 Eigenvalues --- 0.20249 0.21980 0.21999 0.22613 0.22723 Eigenvalues --- 0.24066 0.24760 0.31031 0.31297 0.32510 Eigenvalues --- 0.32943 0.32995 0.33466 0.34830 0.34896 Eigenvalues --- 0.34955 0.34997 0.35151 0.39067 0.40772 Eigenvalues --- 0.41522 0.44144 0.45782 0.46108 0.48871 Eigenvalues --- 0.89695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.34265522D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92649 -0.70071 -0.59397 0.78645 -0.41826 Iteration 1 RMS(Cart)= 0.05085779 RMS(Int)= 0.00272774 Iteration 2 RMS(Cart)= 0.00268525 RMS(Int)= 0.00158232 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00158231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00158231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63642 -0.00022 -0.00169 -0.00112 -0.00245 2.63397 R2 2.64526 -0.00013 0.00166 -0.00068 0.00155 2.64681 R3 2.05801 -0.00001 -0.00008 -0.00017 -0.00025 2.05776 R4 2.65514 -0.00019 0.00333 -0.00099 0.00214 2.65728 R5 2.05704 -0.00005 0.00032 -0.00029 0.00003 2.05707 R6 2.65970 0.00027 -0.00373 0.00113 -0.00316 2.65654 R7 2.80695 -0.00002 0.00060 -0.00014 0.00151 2.80846 R8 2.65280 -0.00015 0.00400 -0.00070 0.00294 2.65574 R9 2.83501 0.00035 0.00150 0.00141 0.00190 2.83691 R10 2.63703 -0.00020 -0.00180 -0.00101 -0.00261 2.63442 R11 2.05910 -0.00005 0.00016 -0.00019 -0.00004 2.05907 R12 2.05661 0.00001 0.00003 -0.00008 -0.00005 2.05656 R13 2.09108 -0.00019 0.00062 -0.00007 0.00054 2.09162 R14 3.47182 -0.00026 -0.00609 -0.00097 -0.00597 3.46585 R15 2.08580 0.00006 0.00129 0.00036 0.00165 2.08745 R16 2.09875 -0.00013 0.00129 -0.00021 0.00108 2.09983 R17 2.71269 -0.00056 -0.00227 -0.00137 -0.00481 2.70788 R18 2.09867 0.00016 0.00046 0.00058 0.00104 2.09971 R19 2.75778 -0.00046 0.00196 -0.00068 0.00128 2.75906 R20 3.14902 0.00151 -0.00398 0.00554 0.00133 3.15035 A1 2.09579 0.00003 -0.00128 0.00011 -0.00093 2.09486 A2 2.09312 0.00004 0.00154 0.00021 0.00163 2.09475 A3 2.09426 -0.00008 -0.00025 -0.00033 -0.00069 2.09357 A4 2.09977 0.00001 0.00196 0.00017 0.00158 2.10135 A5 2.09146 0.00003 -0.00009 0.00013 0.00031 2.09177 A6 2.09195 -0.00004 -0.00187 -0.00030 -0.00189 2.09006 A7 2.08848 -0.00003 -0.00046 -0.00014 -0.00053 2.08795 A8 2.10422 -0.00022 -0.00805 -0.00217 -0.00789 2.09632 A9 2.09028 0.00025 0.00870 0.00228 0.00854 2.09882 A10 2.08656 -0.00009 -0.00151 -0.00050 -0.00102 2.08554 A11 2.12812 0.00007 0.01703 0.00147 0.01406 2.14218 A12 2.06832 0.00002 -0.01558 -0.00086 -0.01298 2.05534 A13 2.10268 0.00002 0.00203 0.00021 0.00140 2.10409 A14 2.09339 -0.00009 -0.00139 -0.00061 -0.00158 2.09181 A15 2.08711 0.00007 -0.00064 0.00039 0.00017 2.08728 A16 2.09302 0.00005 -0.00072 0.00014 -0.00050 2.09252 A17 2.09571 -0.00009 -0.00045 -0.00039 -0.00089 2.09482 A18 2.09444 0.00004 0.00117 0.00026 0.00139 2.09583 A19 1.94307 -0.00008 -0.00420 -0.00089 -0.00561 1.93745 A20 1.89421 -0.00011 0.01056 0.00121 0.01142 1.90562 A21 1.96419 0.00010 -0.00272 -0.00090 -0.00300 1.96119 A22 1.88733 0.00022 -0.00297 0.00294 -0.00033 1.88700 A23 1.85876 -0.00009 0.00122 -0.00151 -0.00033 1.85842 A24 1.91479 -0.00002 -0.00217 -0.00074 -0.00242 1.91238 A25 1.95494 0.00001 -0.00786 -0.00064 -0.00699 1.94795 A26 2.02624 -0.00010 0.01144 0.00137 0.00493 2.03116 A27 1.93546 -0.00009 -0.00009 -0.00208 -0.00016 1.93530 A28 1.81409 0.00022 0.00651 0.00278 0.01202 1.82611 A29 1.91097 -0.00010 0.00176 -0.00221 -0.00095 1.91002 A30 1.81256 0.00007 -0.01178 0.00094 -0.00852 1.80404 A31 1.86617 0.00051 -0.00061 0.00384 0.00379 1.86995 A32 1.69841 0.00004 -0.00648 0.00074 -0.00984 1.68858 A33 1.97914 -0.00050 0.00443 -0.00561 -0.00086 1.97829 A34 2.15909 -0.00002 0.00211 -0.00072 -0.00791 2.15117 D1 -0.00813 -0.00002 0.00106 -0.00052 0.00048 -0.00764 D2 3.12774 -0.00001 0.00117 -0.00020 0.00099 3.12873 D3 3.14040 -0.00002 0.00066 -0.00071 -0.00010 3.14030 D4 -0.00692 -0.00001 0.00076 -0.00039 0.00040 -0.00652 D5 -0.00076 0.00002 -0.00122 0.00110 -0.00017 -0.00093 D6 -3.13552 0.00002 -0.00213 0.00139 -0.00070 -3.13622 D7 3.13389 0.00002 -0.00081 0.00129 0.00043 3.13432 D8 -0.00087 0.00002 -0.00172 0.00158 -0.00010 -0.00097 D9 0.00752 -0.00001 0.00068 -0.00110 -0.00029 0.00724 D10 3.12710 -0.00006 0.00920 -0.00219 0.00707 3.13417 D11 -3.12834 -0.00001 0.00057 -0.00142 -0.00080 -3.12914 D12 -0.00876 -0.00006 0.00908 -0.00251 0.00655 -0.00221 D13 0.00189 0.00003 -0.00227 0.00213 -0.00022 0.00167 D14 -3.11867 -0.00007 0.00114 -0.00395 -0.00338 -3.12205 D15 -3.11786 0.00009 -0.01039 0.00326 -0.00738 -3.12524 D16 0.04476 -0.00001 -0.00698 -0.00281 -0.01054 0.03422 D17 1.85497 -0.00014 -0.04856 -0.00712 -0.05571 1.79926 D18 -2.35298 0.00001 -0.04804 -0.00327 -0.05230 -2.40528 D19 -0.23039 -0.00003 -0.04531 -0.00394 -0.04938 -0.27977 D20 -1.30866 -0.00020 -0.04021 -0.00824 -0.04843 -1.35709 D21 0.76657 -0.00004 -0.03969 -0.00439 -0.04502 0.72156 D22 2.88917 -0.00009 -0.03696 -0.00507 -0.04210 2.84707 D23 -0.01079 -0.00003 0.00212 -0.00156 0.00054 -0.01025 D24 3.12828 -0.00004 0.00238 -0.00215 0.00013 3.12841 D25 3.11050 0.00007 -0.00089 0.00433 0.00386 3.11436 D26 -0.03362 0.00006 -0.00063 0.00374 0.00345 -0.03017 D27 -2.58604 0.00000 0.10076 0.00866 0.11082 -2.47522 D28 -0.50623 0.00023 0.11169 0.01288 0.12500 -0.38123 D29 1.55649 0.00018 0.10415 0.01348 0.11711 1.67359 D30 0.57637 -0.00010 0.10402 0.00265 0.10758 0.68395 D31 2.65618 0.00013 0.11495 0.00686 0.12176 2.77794 D32 -1.56429 0.00009 0.10741 0.00747 0.11387 -1.45042 D33 0.01026 0.00001 -0.00038 -0.00005 -0.00034 0.00991 D34 -3.13816 0.00000 0.00052 -0.00034 0.00018 -3.13798 D35 -3.12882 0.00002 -0.00064 0.00054 0.00007 -3.12875 D36 0.00595 0.00001 0.00026 0.00025 0.00059 0.00654 D37 1.01820 -0.00018 0.00288 -0.00117 0.00231 1.02051 D38 -1.02779 0.00019 0.00090 0.00347 0.00612 -1.02166 D39 3.12821 -0.00022 0.00222 0.00018 0.00201 3.13023 D40 1.08222 0.00015 0.00023 0.00482 0.00583 1.08805 D41 -1.13438 -0.00021 0.00089 -0.00038 0.00014 -1.13424 D42 3.10282 0.00016 -0.00109 0.00426 0.00396 3.10677 D43 0.00664 -0.00019 -0.16231 -0.01422 -0.17607 -0.16943 D44 2.16164 -0.00007 -0.16049 -0.01210 -0.17278 1.98886 D45 -2.12250 -0.00007 -0.16058 -0.01310 -0.17255 -2.29505 D46 0.68071 0.00013 0.10367 0.00684 0.10959 0.79030 D47 -1.27480 -0.00031 0.10634 0.00386 0.11064 -1.16416 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.198830 0.001800 NO RMS Displacement 0.050625 0.001200 NO Predicted change in Energy=-6.419719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065074 2.722415 -2.131631 2 6 0 -0.057466 2.622437 -1.173759 3 6 0 0.171024 1.406401 -0.505650 4 6 0 -0.617928 0.284670 -0.814679 5 6 0 -1.624030 0.393860 -1.789802 6 6 0 -1.851540 1.605428 -2.440786 7 1 0 0.839284 1.326176 1.534011 8 1 0 -1.237462 3.667451 -2.644400 9 1 0 0.559943 3.489122 -0.944371 10 6 0 1.253301 1.304396 0.507751 11 6 0 -0.450684 -1.039645 -0.127729 12 1 0 -2.230790 -0.475116 -2.042736 13 1 0 -2.634951 1.682197 -3.192278 14 1 0 -0.580649 -1.886802 -0.834952 15 16 0 2.140355 -0.285234 0.284245 16 8 0 2.663396 -0.298168 -1.078820 17 8 0 0.818072 -1.278607 0.493956 18 1 0 -1.171583 -1.144492 0.711259 19 1 0 1.971285 2.141261 0.441680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393839 0.000000 3 C 2.429742 1.406173 0.000000 4 C 2.806582 2.430681 1.405782 0.000000 5 C 2.418976 2.792882 2.428271 1.405357 0.000000 6 C 1.400631 2.420407 2.806266 2.431136 1.394073 7 H 4.360389 3.133125 2.147842 2.953734 4.240856 8 H 1.088918 2.155743 3.416201 3.895498 3.405315 9 H 2.153626 1.088556 2.163668 3.416535 3.881383 10 C 3.788400 2.506555 1.486173 2.508019 3.793001 11 C 4.306530 3.828792 2.551958 1.501227 2.488808 12 H 3.404556 3.882434 3.416350 2.164884 1.089612 13 H 2.161374 3.406156 3.894551 3.416787 2.156087 14 H 4.812580 4.552115 3.393912 2.171887 2.683617 15 S 5.015694 3.925652 2.713637 3.023334 4.351256 16 O 4.912619 3.992748 3.073435 3.343136 4.400729 17 O 5.142774 4.331973 2.937201 2.493684 3.738524 18 H 4.800661 4.357099 3.128980 2.162759 2.970950 19 H 4.022330 2.637613 2.162959 3.424819 4.578122 6 7 8 9 10 6 C 0.000000 7 H 4.808069 0.000000 8 H 2.161132 5.220494 0.000000 9 H 3.406290 3.301325 2.480436 0.000000 10 C 4.292381 1.106840 4.660900 2.713380 0.000000 11 C 3.782730 3.165834 5.395314 4.711476 2.966805 12 H 2.151961 5.046100 4.302274 4.970893 4.670176 13 H 1.088286 5.876637 2.488851 4.304115 5.380655 14 H 4.048399 4.236912 5.878370 5.496679 3.917904 15 S 5.189954 2.418955 5.967439 4.272349 1.834051 16 O 5.085595 3.576698 5.778743 4.334300 2.659660 17 O 4.904814 2.804827 6.207897 4.986648 2.619450 18 H 4.237900 3.290092 5.866821 5.216289 3.452323 19 H 4.817646 1.771715 4.706293 2.393690 1.104630 11 12 13 14 15 11 C 0.000000 12 H 2.674832 0.000000 13 H 4.644449 2.477658 0.000000 14 H 1.111184 2.484867 4.744986 0.000000 15 S 2.729897 4.955582 6.225796 3.349848 0.000000 16 O 3.339440 4.991342 6.038297 3.620367 1.460029 17 O 1.432947 4.046723 5.854746 2.022948 1.667092 18 H 1.111120 3.025636 5.036786 1.814110 3.448129 19 H 4.038356 5.538518 5.885048 4.936339 2.437468 16 17 18 19 16 O 0.000000 17 O 2.615359 0.000000 18 H 4.315983 2.005975 0.000000 19 H 2.956645 3.609449 4.554828 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855029 -0.900410 -0.148104 2 6 0 1.635073 -1.427532 0.272179 3 6 0 0.519095 -0.589399 0.443780 4 6 0 0.636210 0.786532 0.180487 5 6 0 1.868125 1.305592 -0.253090 6 6 0 2.972932 0.470225 -0.411210 7 1 0 -0.964763 -0.949940 1.954210 8 1 0 3.715578 -1.554910 -0.277824 9 1 0 1.543501 -2.495083 0.464281 10 6 0 -0.781103 -1.159690 0.883058 11 6 0 -0.502138 1.747939 0.363636 12 1 0 1.962160 2.369104 -0.470701 13 1 0 3.924146 0.880946 -0.744175 14 1 0 -0.517834 2.520477 -0.434906 15 16 0 -2.134564 -0.392881 -0.088483 16 8 0 -1.863270 -0.668601 -1.496340 17 8 0 -1.819725 1.184853 0.348360 18 1 0 -0.446161 2.243571 1.356512 19 1 0 -0.818970 -2.257634 0.767763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056396 0.7764463 0.6504622 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 344.2137205247 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010075 -0.001831 -0.000403 Ang= -1.17 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) = -0.773674784076E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270086 -0.000212491 -0.000229838 2 6 0.000234456 -0.000076777 0.000176156 3 6 0.000470282 0.000237277 0.000234122 4 6 -0.001142426 -0.000062665 -0.000145869 5 6 0.000217440 -0.000061548 0.000150437 6 6 0.000141904 0.000419717 -0.000052671 7 1 0.000047524 0.000158049 -0.000030477 8 1 -0.000035720 0.000024571 0.000001830 9 1 -0.000044022 0.000023935 0.000013587 10 6 0.000315942 0.000207969 -0.000175195 11 6 0.000647220 -0.000631493 -0.000358528 12 1 -0.000010409 -0.000012689 0.000053803 13 1 -0.000002153 0.000016191 -0.000043213 14 1 -0.000041824 0.000175524 0.000090030 15 16 0.001602771 0.001842880 -0.000242309 16 8 -0.000474878 -0.000533936 0.000352413 17 8 -0.001435568 -0.001359504 0.000068280 18 1 -0.000126426 -0.000098108 0.000029654 19 1 -0.000094028 -0.000056901 0.000107789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842880 RMS 0.000495939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001803098 RMS 0.000262007 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.29D-04 DEPred=-6.42D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 2.7758D+00 1.3812D+00 Trust test= 2.02D+00 RLast= 4.60D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00627 0.01457 0.01528 0.01669 Eigenvalues --- 0.02080 0.02095 0.02114 0.02118 0.02122 Eigenvalues --- 0.02139 0.04329 0.05701 0.06620 0.06984 Eigenvalues --- 0.07534 0.09514 0.10824 0.11997 0.12426 Eigenvalues --- 0.14370 0.15987 0.16000 0.16005 0.16013 Eigenvalues --- 0.19923 0.21999 0.22425 0.22662 0.23185 Eigenvalues --- 0.24063 0.24740 0.30907 0.31497 0.32590 Eigenvalues --- 0.32894 0.32983 0.33570 0.34873 0.34903 Eigenvalues --- 0.34981 0.34996 0.35153 0.39352 0.41490 Eigenvalues --- 0.41869 0.44510 0.45795 0.47402 0.51187 Eigenvalues --- 0.89501 Eigenvalue 1 is 7.08D-05 Eigenvector: D43 D44 D45 D28 D31 1 -0.37363 -0.36766 -0.36587 0.28203 0.26832 D29 D27 D32 D30 D47 1 0.26427 0.25299 0.25057 0.23929 0.21842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.30062078D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.73653 0.00000 0.00000 0.00382 0.25965 Iteration 1 RMS(Cart)= 0.13227576 RMS(Int)= 0.41318452 Iteration 2 RMS(Cart)= 0.11128026 RMS(Int)= 0.33949383 Iteration 3 RMS(Cart)= 0.10302982 RMS(Int)= 0.27036429 Iteration 4 RMS(Cart)= 0.08253390 RMS(Int)= 0.20751989 Iteration 5 RMS(Cart)= 0.07322714 RMS(Int)= 0.15322442 Iteration 6 RMS(Cart)= 0.06943253 RMS(Int)= 0.11225229 Iteration 7 RMS(Cart)= 0.05376483 RMS(Int)= 0.09117675 Iteration 8 RMS(Cart)= 0.03178212 RMS(Int)= 0.08438293 Iteration 9 RMS(Cart)= 0.01585652 RMS(Int)= 0.08379170 Iteration 10 RMS(Cart)= 0.00486619 RMS(Int)= 0.08394502 Iteration 11 RMS(Cart)= 0.00202565 RMS(Int)= 0.08405637 Iteration 12 RMS(Cart)= 0.00056667 RMS(Int)= 0.08408710 Iteration 13 RMS(Cart)= 0.00027701 RMS(Int)= 0.08410135 Iteration 14 RMS(Cart)= 0.00017715 RMS(Int)= 0.08410889 Iteration 15 RMS(Cart)= 0.00012061 RMS(Int)= 0.08411342 Iteration 16 RMS(Cart)= 0.00008252 RMS(Int)= 0.08411633 Iteration 17 RMS(Cart)= 0.00005634 RMS(Int)= 0.08411827 Iteration 18 RMS(Cart)= 0.00003840 RMS(Int)= 0.08411957 Iteration 19 RMS(Cart)= 0.00002615 RMS(Int)= 0.08412045 Iteration 20 RMS(Cart)= 0.00001780 RMS(Int)= 0.08412105 Iteration 21 RMS(Cart)= 0.00001212 RMS(Int)= 0.08412146 Iteration 22 RMS(Cart)= 0.00000825 RMS(Int)= 0.08412174 Iteration 23 RMS(Cart)= 0.00000561 RMS(Int)= 0.08412193 Iteration 24 RMS(Cart)= 0.00000382 RMS(Int)= 0.08412206 Iteration 25 RMS(Cart)= 0.00000260 RMS(Int)= 0.08412214 Iteration 26 RMS(Cart)= 0.00000177 RMS(Int)= 0.08412220 Iteration 27 RMS(Cart)= 0.00000120 RMS(Int)= 0.08412224 Iteration 28 RMS(Cart)= 0.00000082 RMS(Int)= 0.08412227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63397 0.00021 0.00189 -0.02357 -0.00130 2.63267 R2 2.64681 -0.00029 -0.00136 0.01727 0.04719 2.69400 R3 2.05776 0.00003 0.00021 -0.00231 -0.00210 2.05566 R4 2.65728 -0.00004 -0.00256 0.02870 0.01518 2.67246 R5 2.05707 0.00000 -0.00023 0.00129 0.00107 2.05814 R6 2.65654 0.00078 0.00328 -0.03267 -0.06062 2.59592 R7 2.80846 -0.00004 -0.00061 0.01922 0.07875 2.88721 R8 2.65574 -0.00014 -0.00333 0.03503 0.01076 2.66650 R9 2.83691 0.00054 -0.00098 0.02602 -0.03191 2.80500 R10 2.63442 0.00026 0.00196 -0.02532 -0.01251 2.62190 R11 2.05907 0.00000 -0.00016 0.00039 0.00023 2.05930 R12 2.05656 0.00003 0.00009 -0.00008 0.00001 2.05657 R13 2.09162 -0.00004 -0.00137 0.01007 0.00870 2.10032 R14 3.46585 -0.00005 0.00477 -0.06595 -0.01283 3.45302 R15 2.08745 -0.00011 -0.00128 0.01966 0.01838 2.10583 R16 2.09983 -0.00019 -0.00158 0.01260 0.01103 2.11086 R17 2.70788 -0.00003 0.00128 -0.05545 -0.10769 2.60019 R18 2.09971 0.00011 -0.00026 0.01051 0.01025 2.10997 R19 2.75906 -0.00049 -0.00178 0.01554 0.01376 2.77282 R20 3.15035 0.00180 0.00334 0.04550 0.03573 3.18608 A1 2.09486 0.00004 0.00100 -0.01042 0.00437 2.09922 A2 2.09475 0.00000 -0.00099 0.01799 0.01010 2.10484 A3 2.09357 -0.00003 -0.00001 -0.00753 -0.01447 2.07910 A4 2.10135 0.00006 -0.00164 0.01947 -0.01099 2.09036 A5 2.09177 -0.00006 0.00012 0.00120 0.01561 2.10738 A6 2.09006 0.00000 0.00151 -0.02064 -0.00466 2.08540 A7 2.08795 -0.00010 0.00040 -0.00910 -0.01035 2.07760 A8 2.09632 -0.00029 0.00718 -0.09570 0.02677 2.12309 A9 2.09882 0.00039 -0.00776 0.10607 -0.02039 2.07843 A10 2.08554 -0.00014 0.00127 -0.00993 0.05168 2.13722 A11 2.14218 0.00003 -0.01520 0.15346 -0.11357 2.02860 A12 2.05534 0.00012 0.01396 -0.14237 0.06084 2.11618 A13 2.10409 0.00010 -0.00166 0.01631 -0.03323 2.07085 A14 2.09181 -0.00009 0.00093 -0.01798 0.00690 2.09871 A15 2.08728 -0.00001 0.00073 0.00167 0.02626 2.11354 A16 2.09252 0.00005 0.00060 -0.00626 -0.00146 2.09106 A17 2.09482 -0.00005 0.00010 -0.00937 -0.01137 2.08345 A18 2.09583 0.00000 -0.00071 0.01566 0.01284 2.10867 A19 1.93745 0.00005 0.00340 -0.06962 -0.05507 1.88238 A20 1.90562 -0.00021 -0.00959 0.16032 0.05906 1.96468 A21 1.96119 0.00006 0.00363 -0.04131 -0.00020 1.96099 A22 1.88700 0.00005 0.00334 -0.01614 0.01249 1.89949 A23 1.85842 -0.00011 -0.00150 -0.00852 -0.02124 1.83719 A24 1.91238 0.00017 0.00102 -0.02961 0.00115 1.91353 A25 1.94795 -0.00003 0.00724 -0.07848 -0.05496 1.89299 A26 2.03116 0.00001 -0.01067 0.03583 -0.35729 1.67387 A27 1.93530 -0.00001 0.00068 0.00390 0.15739 2.09269 A28 1.82611 0.00018 -0.00602 0.14443 0.21112 2.03723 A29 1.91002 -0.00005 -0.00196 -0.00815 -0.02732 1.88270 A30 1.80404 -0.00010 0.01069 -0.09326 0.08300 1.88704 A31 1.86995 0.00039 0.00127 0.04644 -0.02836 1.84160 A32 1.68858 0.00038 0.00602 -0.08290 -0.23949 1.44908 A33 1.97829 -0.00070 -0.00502 -0.04799 -0.03003 1.94826 A34 2.15117 -0.00034 0.00014 -0.12652 -0.55445 1.59672 D1 -0.00764 -0.00002 -0.00098 0.00686 0.01016 0.00252 D2 3.12873 -0.00001 -0.00112 0.01537 0.02532 -3.12914 D3 3.14030 -0.00002 -0.00072 -0.00083 -0.00344 3.13686 D4 -0.00652 -0.00001 -0.00086 0.00768 0.01172 0.00520 D5 -0.00093 0.00002 0.00124 -0.00311 -0.00670 -0.00763 D6 -3.13622 0.00003 0.00191 -0.00876 -0.01094 3.13602 D7 3.13432 0.00001 0.00098 0.00467 0.00679 3.14111 D8 -0.00097 0.00002 0.00165 -0.00099 0.00255 0.00157 D9 0.00724 0.00000 -0.00092 -0.00510 -0.00115 0.00609 D10 3.13417 -0.00008 -0.00839 0.09516 0.11118 -3.03784 D11 -3.12914 -0.00001 -0.00078 -0.01366 -0.01617 3.13787 D12 -0.00221 -0.00008 -0.00824 0.08660 0.09615 0.09394 D13 0.00167 0.00003 0.00257 -0.00042 -0.01159 -0.00992 D14 -3.12205 -0.00013 -0.00029 -0.07742 -0.08116 3.07997 D15 -3.12524 0.00011 0.00968 -0.09910 -0.12140 3.03655 D16 0.03422 -0.00006 0.00682 -0.17610 -0.19097 -0.15675 D17 1.79926 -0.00007 0.04373 -0.70654 -0.65893 1.14032 D18 -2.40528 -0.00011 0.04380 -0.66755 -0.64189 -3.04718 D19 -0.27977 -0.00001 0.04077 -0.62039 -0.59687 -0.87664 D20 -1.35709 -0.00014 0.03642 -0.60664 -0.54647 -1.90357 D21 0.72156 -0.00019 0.03648 -0.56765 -0.52943 0.19212 D22 2.84707 -0.00008 0.03346 -0.52050 -0.48441 2.36266 D23 -0.01025 -0.00003 -0.00232 0.00415 0.01507 0.00482 D24 3.12841 -0.00003 -0.00243 0.00036 0.00430 3.13270 D25 3.11436 0.00012 0.00028 0.08029 0.08631 -3.08252 D26 -0.03017 0.00012 0.00017 0.07650 0.07554 0.04536 D27 -2.47522 0.00011 -0.09229 1.35318 1.29353 -1.18168 D28 -0.38123 0.00033 -0.10251 1.51065 1.30688 0.92565 D29 1.67359 0.00020 -0.09545 1.41594 1.25647 2.93006 D30 0.68395 -0.00005 -0.09506 1.27623 1.22493 1.90888 D31 2.77794 0.00018 -0.10528 1.43370 1.23827 -2.26698 D32 -1.45042 0.00004 -0.09822 1.33899 1.18786 -0.26256 D33 0.00991 0.00001 0.00042 -0.00241 -0.00588 0.00403 D34 -3.13798 0.00000 -0.00025 0.00315 -0.00167 -3.13965 D35 -3.12875 0.00001 0.00053 0.00140 0.00502 -3.12373 D36 0.00654 0.00000 -0.00014 0.00697 0.00924 0.01577 D37 1.02051 -0.00025 -0.00306 0.11718 0.11840 1.13891 D38 -1.02166 0.00025 -0.00047 0.18953 0.23072 -0.79095 D39 3.13023 -0.00028 -0.00264 0.11759 0.09446 -3.05850 D40 1.08805 0.00022 -0.00004 0.18994 0.20678 1.29483 D41 -1.13424 -0.00029 -0.00201 0.08276 0.07669 -1.05755 D42 3.10677 0.00020 0.00059 0.15511 0.18901 -2.98740 D43 -0.16943 -0.00010 0.14971 -1.98866 -1.64703 -1.81646 D44 1.98886 0.00000 0.14797 -1.95556 -1.81373 0.17513 D45 -2.29505 -0.00002 0.14759 -1.94647 -1.68801 2.30012 D46 0.79030 0.00005 -0.09600 1.14487 0.84046 1.63076 D47 -1.16416 -0.00037 -0.09892 1.14941 0.98030 -0.18386 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 2.598867 0.001800 NO RMS Displacement 0.564276 0.001200 NO Predicted change in Energy=-4.760043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222247 2.780593 -2.016268 2 6 0 -0.084203 2.654533 -1.222647 3 6 0 0.240368 1.400737 -0.654645 4 6 0 -0.575228 0.324093 -0.905035 5 6 0 -1.736215 0.422565 -1.700950 6 6 0 -2.060793 1.652618 -2.254700 7 1 0 1.148066 1.815226 1.246688 8 1 0 -1.487031 3.739564 -2.456256 9 1 0 0.555451 3.513821 -1.026054 10 6 0 1.399232 1.241889 0.328264 11 6 0 -0.133161 -0.977895 -0.345866 12 1 0 -2.353148 -0.457065 -1.883060 13 1 0 -2.949026 1.768916 -2.872676 14 1 0 0.794612 -1.295772 -0.880585 15 16 0 1.697555 -0.502106 0.784737 16 8 0 2.133346 -1.162273 -0.451090 17 8 0 0.019641 -0.532203 0.946915 18 1 0 -0.835724 -1.845606 -0.333264 19 1 0 2.343010 1.696117 -0.052200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393150 0.000000 3 C 2.428428 1.414205 0.000000 4 C 2.772701 2.402693 1.373701 0.000000 5 C 2.433904 2.817729 2.440994 1.411052 0.000000 6 C 1.425601 2.444560 2.814065 2.406965 1.387451 7 H 4.146950 2.884534 2.147274 3.134188 4.352832 8 H 1.087807 2.160326 3.420500 3.860455 3.411021 9 H 2.162951 1.089120 2.168490 3.386362 3.906799 10 C 3.838827 2.569333 1.527845 2.502373 3.823614 11 C 4.254713 3.737068 2.427500 1.484340 2.523356 12 H 3.432071 3.907211 3.418589 2.174336 1.089734 13 H 2.176853 3.422590 3.902236 3.405002 2.157895 14 H 4.687670 4.061309 2.762137 2.121561 3.167138 15 S 5.210276 4.143503 2.795715 2.950165 4.338712 16 O 5.408880 4.481164 3.192776 3.122775 4.364328 17 O 4.614906 3.856562 2.519915 2.125283 3.317499 18 H 4.937978 4.648337 3.435114 2.258844 2.797508 19 H 4.212447 2.860048 2.207101 3.335550 4.580436 6 7 8 9 10 6 C 0.000000 7 H 4.752150 0.000000 8 H 2.173746 4.935444 0.000000 9 H 3.437787 2.898581 2.503631 0.000000 10 C 4.337300 1.111441 4.724664 2.776296 0.000000 11 C 3.778758 3.461112 5.342390 4.594818 2.780309 12 H 2.162025 5.217003 4.323240 4.996233 4.675120 13 H 1.088291 5.810117 2.488833 4.328517 5.425045 14 H 4.328340 3.785305 5.748325 4.817733 2.875171 15 S 5.292087 2.425977 6.215897 4.550938 1.827260 16 O 5.363527 3.566332 6.415280 4.968520 2.631788 17 O 4.399089 2.621761 5.665653 4.533212 2.330965 18 H 4.174959 4.453467 6.010443 5.580214 3.868497 19 H 4.924062 1.768951 4.962296 2.729068 1.114358 11 12 13 14 15 11 C 0.000000 12 H 2.750013 0.000000 13 H 4.675343 2.507868 0.000000 14 H 1.117019 3.408339 5.232166 0.000000 15 S 2.203669 4.850500 6.334423 2.053901 0.000000 16 O 2.276427 4.761983 6.347160 1.412267 1.467311 17 O 1.375962 3.693850 5.356995 2.126823 1.686002 18 H 1.116547 2.575362 4.896880 1.805512 3.077729 19 H 3.656228 5.481071 5.997168 3.469173 2.439110 16 17 18 19 16 O 0.000000 17 O 2.611351 0.000000 18 H 3.048968 2.023743 0.000000 19 H 2.893694 3.370710 4.767300 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984122 -0.735070 -0.119071 2 6 0 1.779049 -1.431054 -0.053706 3 6 0 0.559671 -0.718432 0.018842 4 6 0 0.588828 0.654956 0.016070 5 6 0 1.793826 1.386622 -0.044866 6 6 0 2.992227 0.690479 -0.109982 7 1 0 -0.758749 -1.898603 1.235292 8 1 0 3.930145 -1.269566 -0.170835 9 1 0 1.764631 -2.520066 -0.048496 10 6 0 -0.774967 -1.432551 0.226415 11 6 0 -0.728433 1.339116 0.012363 12 1 0 1.774645 2.476154 -0.053328 13 1 0 3.942325 1.219194 -0.156361 14 1 0 -1.225879 1.143415 -0.968443 15 16 0 -2.201866 -0.295671 0.124713 16 8 0 -2.221960 0.185997 -1.261142 17 8 0 -1.235319 0.676257 1.106418 18 1 0 -0.786569 2.435907 0.213228 19 1 0 -0.918405 -2.278131 -0.485073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4157554 0.7647377 0.6551149 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5483899216 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991920 -0.124579 -0.023087 -0.006454 Ang= -14.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.225217667335E-01 A.U. after 19 cycles NFock= 18 Conv=0.95D-08 -V/T= 1.0007 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 -0.005418405 -0.012337315 -0.000243321 2 6 -0.000118464 -0.001562301 0.001548233 3 6 0.024439562 0.027400043 0.014696532 4 6 -0.030051547 -0.014208675 -0.042742375 5 6 0.002651284 0.004447458 -0.001627822 6 6 0.007881142 0.013339888 0.002073618 7 1 -0.000004005 -0.002396391 -0.000765483 8 1 0.000621991 -0.000757591 0.000221436 9 1 -0.001046639 -0.000663370 -0.000909189 10 6 0.012232822 0.025900135 -0.014574112 11 6 -0.118832247 -0.017349467 -0.039271329 12 1 0.000888892 0.001402069 0.000974369 13 1 0.000822806 0.000219516 0.000605425 14 1 -0.022642680 -0.030261035 -0.047825605 15 16 0.067082745 0.056676223 0.072868534 16 8 0.061126541 -0.012655963 -0.000299764 17 8 0.006197989 -0.043455563 0.061531588 18 1 0.000345669 0.006861464 -0.004470882 19 1 -0.006177456 -0.000599127 -0.001789851 ------------------------------------------------------------------- Cartesian Forces: Max 0.118832247 RMS 0.029147036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151011807 RMS 0.033004319 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 9.99D-02 DEPred=-4.76D-02 R=-2.10D+00 Trust test=-2.10D+00 RLast= 4.78D+00 DXMaxT set to 8.25D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.47707. Iteration 1 RMS(Cart)= 0.12421619 RMS(Int)= 0.14912192 Iteration 2 RMS(Cart)= 0.09288677 RMS(Int)= 0.08276291 Iteration 3 RMS(Cart)= 0.07701614 RMS(Int)= 0.03099093 Iteration 4 RMS(Cart)= 0.02596946 RMS(Int)= 0.02265835 Iteration 5 RMS(Cart)= 0.00102554 RMS(Int)= 0.02264244 Iteration 6 RMS(Cart)= 0.00002448 RMS(Int)= 0.02264243 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.02264243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 -0.00401 0.00062 0.00000 -0.00493 2.62775 R2 2.69400 -0.01538 -0.02251 0.00000 -0.03129 2.66270 R3 2.05566 -0.00091 0.00100 0.00000 0.00100 2.05666 R4 2.67246 -0.00376 -0.00724 0.00000 -0.00408 2.66839 R5 2.05814 -0.00130 -0.00051 0.00000 -0.00051 2.05763 R6 2.59592 0.05984 0.02892 0.00000 0.03542 2.63134 R7 2.88721 0.02243 -0.03757 0.00000 -0.05637 2.83084 R8 2.66650 -0.00283 -0.00513 0.00000 0.00040 2.66690 R9 2.80500 0.02168 0.01522 0.00000 0.03092 2.83592 R10 2.62190 0.00020 0.00597 0.00000 0.00279 2.62469 R11 2.05930 -0.00180 -0.00011 0.00000 -0.00011 2.05919 R12 2.05657 -0.00099 0.00000 0.00000 0.00000 2.05657 R13 2.10032 -0.00187 -0.00415 0.00000 -0.00415 2.09617 R14 3.45302 0.02299 0.00612 0.00000 -0.00578 3.44725 R15 2.10583 -0.00486 -0.00877 0.00000 -0.00877 2.09706 R16 2.11086 0.01270 -0.00526 0.00000 -0.00526 2.10560 R17 2.60019 0.11560 0.05137 0.00000 0.07096 2.67115 R18 2.10997 -0.00560 -0.00489 0.00000 -0.00489 2.10508 R19 2.77282 0.02410 -0.00656 0.00000 -0.00656 2.76625 R20 3.18608 0.11105 -0.01705 0.00000 -0.01597 3.17011 A1 2.09922 0.00682 -0.00208 0.00000 -0.00597 2.09325 A2 2.10484 -0.00370 -0.00482 0.00000 -0.00286 2.10198 A3 2.07910 -0.00317 0.00690 0.00000 0.00886 2.08795 A4 2.09036 0.00693 0.00524 0.00000 0.01354 2.10390 A5 2.10738 -0.00438 -0.00745 0.00000 -0.01158 2.09580 A6 2.08540 -0.00260 0.00222 0.00000 -0.00192 2.08349 A7 2.07760 -0.01361 0.00494 0.00000 0.00478 2.08238 A8 2.12309 -0.03276 -0.01277 0.00000 -0.04655 2.07655 A9 2.07843 0.04370 0.00973 0.00000 0.04521 2.12364 A10 2.13722 -0.00741 -0.02466 0.00000 -0.04034 2.09689 A11 2.02860 0.00804 0.05418 0.00000 0.12341 2.15201 A12 2.11618 -0.00022 -0.02903 0.00000 -0.08204 2.03414 A13 2.07085 0.00280 0.01586 0.00000 0.02881 2.09966 A14 2.09871 -0.00174 -0.00329 0.00000 -0.00977 2.08894 A15 2.11354 -0.00113 -0.01253 0.00000 -0.01898 2.09456 A16 2.09106 0.00438 0.00070 0.00000 -0.00080 2.09026 A17 2.08345 -0.00251 0.00542 0.00000 0.00617 2.08963 A18 2.10867 -0.00187 -0.00613 0.00000 -0.00537 2.10329 A19 1.88238 -0.04974 0.02627 0.00000 0.02742 1.90980 A20 1.96468 0.05053 -0.02817 0.00000 -0.00813 1.95654 A21 1.96099 0.01708 0.00010 0.00000 -0.01172 1.94927 A22 1.89949 -0.00336 -0.00596 0.00000 -0.00915 1.89034 A23 1.83719 0.00708 0.01013 0.00000 0.01236 1.84954 A24 1.91353 -0.02565 -0.00055 0.00000 -0.00911 1.90441 A25 1.89299 -0.03738 0.02622 0.00000 0.00614 1.89913 A26 1.67387 0.00502 0.17046 0.00000 0.27975 1.95362 A27 2.09269 0.01861 -0.07509 0.00000 -0.10832 1.98437 A28 2.03723 0.00210 -0.10072 0.00000 -0.11901 1.91822 A29 1.88270 -0.01393 0.01303 0.00000 0.02358 1.90628 A30 1.88704 0.02975 -0.03960 0.00000 -0.08703 1.80001 A31 1.84160 -0.00622 0.01353 0.00000 0.03020 1.87179 A32 1.44908 -0.01272 0.11426 0.00000 0.16555 1.61463 A33 1.94826 0.01591 0.01433 0.00000 0.01434 1.96260 A34 1.59672 0.15101 0.26451 0.00000 0.38124 1.97796 D1 0.00252 0.00662 -0.00485 0.00000 -0.00583 -0.00331 D2 -3.12914 0.01303 -0.01208 0.00000 -0.01581 3.13823 D3 3.13686 -0.00070 0.00164 0.00000 0.00254 3.13940 D4 0.00520 0.00571 -0.00559 0.00000 -0.00744 -0.00224 D5 -0.00763 -0.00481 0.00320 0.00000 0.00501 -0.00261 D6 3.13602 -0.00513 0.00522 0.00000 0.00608 -3.14108 D7 3.14111 0.00240 -0.00324 0.00000 -0.00324 3.13787 D8 0.00157 0.00208 -0.00122 0.00000 -0.00217 -0.00060 D9 0.00609 0.00133 0.00055 0.00000 -0.00154 0.00455 D10 -3.03784 0.03092 -0.05304 0.00000 -0.06196 -3.09980 D11 3.13787 -0.00501 0.00772 0.00000 0.00832 -3.13699 D12 0.09394 0.02458 -0.04587 0.00000 -0.05210 0.04184 D13 -0.00992 -0.01146 0.00553 0.00000 0.01000 0.00008 D14 3.07997 -0.00265 0.03872 0.00000 0.04227 3.12225 D15 3.03655 -0.04453 0.05792 0.00000 0.06685 3.10340 D16 -0.15675 -0.03571 0.09111 0.00000 0.09913 -0.05762 D17 1.14032 -0.00321 0.31436 0.00000 0.31462 1.45494 D18 -3.04718 -0.00959 0.30623 0.00000 0.31645 -2.73073 D19 -0.87664 0.00907 0.28475 0.00000 0.28932 -0.58732 D20 -1.90357 0.02952 0.26071 0.00000 0.25507 -1.64850 D21 0.19212 0.02314 0.25258 0.00000 0.25690 0.44902 D22 2.36266 0.04180 0.23110 0.00000 0.22977 2.59243 D23 0.00482 0.01335 -0.00719 0.00000 -0.01082 -0.00600 D24 3.13270 0.00695 -0.00205 0.00000 -0.00291 3.12979 D25 -3.08252 0.00388 -0.04118 0.00000 -0.04692 -3.12944 D26 0.04536 -0.00252 -0.03604 0.00000 -0.03901 0.00635 D27 -1.18168 -0.05454 -0.61711 0.00000 -0.62330 -1.80499 D28 0.92565 -0.06189 -0.62348 0.00000 -0.60718 0.31847 D29 2.93006 -0.01525 -0.59943 0.00000 -0.58048 2.34958 D30 1.90888 -0.04607 -0.58438 0.00000 -0.59105 1.31782 D31 -2.26698 -0.05343 -0.59075 0.00000 -0.57493 -2.84191 D32 -0.26256 -0.00679 -0.56670 0.00000 -0.54823 -0.81079 D33 0.00403 -0.00497 0.00280 0.00000 0.00321 0.00725 D34 -3.13965 -0.00464 0.00079 0.00000 0.00215 -3.13750 D35 -3.12373 0.00149 -0.00240 0.00000 -0.00480 -3.12853 D36 0.01577 0.00182 -0.00441 0.00000 -0.00586 0.00991 D37 1.13891 0.06883 -0.05648 0.00000 -0.06206 1.07685 D38 -0.79095 0.05533 -0.11007 0.00000 -0.12966 -0.92061 D39 -3.05850 0.03601 -0.04506 0.00000 -0.03903 -3.09753 D40 1.29483 0.02252 -0.09865 0.00000 -0.10663 1.18820 D41 -1.05755 0.02877 -0.03659 0.00000 -0.03419 -1.09174 D42 -2.98740 0.01528 -0.09017 0.00000 -0.10179 -3.08919 D43 -1.81646 0.06223 0.78576 0.00000 0.76252 -1.05395 D44 0.17513 0.02222 0.86528 0.00000 0.88336 1.05849 D45 2.30012 0.02895 0.80531 0.00000 0.78927 3.08939 D46 1.63076 -0.05893 -0.40096 0.00000 -0.34976 1.28099 D47 -0.18386 -0.04699 -0.46768 0.00000 -0.45202 -0.63588 Item Value Threshold Converged? Maximum Force 0.151012 0.000450 NO RMS Force 0.033004 0.000300 NO Maximum Displacement 1.283014 0.001800 NO RMS Displacement 0.300738 0.001200 NO Predicted change in Energy=-1.480102D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151471 2.756968 -2.064780 2 6 0 -0.073137 2.640057 -1.194643 3 6 0 0.216344 1.406008 -0.572386 4 6 0 -0.587014 0.301260 -0.842670 5 6 0 -1.678065 0.418544 -1.730089 6 6 0 -1.962441 1.636577 -2.333948 7 1 0 1.007319 1.671400 1.398290 8 1 0 -1.374173 3.709492 -2.541833 9 1 0 0.556983 3.503530 -0.987374 10 6 0 1.353281 1.332746 0.400267 11 6 0 -0.346884 -1.056695 -0.250723 12 1 0 -2.295219 -0.453465 -1.944829 13 1 0 -2.805232 1.731763 -3.015867 14 1 0 0.115670 -1.709885 -1.025904 15 16 0 2.007297 -0.362181 0.565208 16 8 0 2.512055 -0.762416 -0.749269 17 8 0 0.488083 -0.996087 0.888214 18 1 0 -1.269574 -1.545326 0.137589 19 1 0 2.180683 2.015461 0.116055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390543 0.000000 3 C 2.433773 1.412049 0.000000 4 C 2.800475 2.420315 1.392445 0.000000 5 C 2.420236 2.792421 2.429845 1.411262 0.000000 6 C 1.409042 2.423728 2.811292 2.428740 1.388927 7 H 4.222757 2.971360 2.140008 3.072634 4.309024 8 H 1.088337 2.156689 3.422646 3.888806 3.403177 9 H 2.153363 1.088851 2.165144 3.403556 3.881263 10 C 3.791918 2.507482 1.498014 2.524598 3.816181 11 C 4.299091 3.825166 2.546683 1.500702 2.477276 12 H 3.410195 3.882049 3.413090 2.168486 1.089675 13 H 2.165765 3.406787 3.899569 3.419008 2.155986 14 H 4.757907 4.357306 3.150334 2.138234 2.871163 15 S 5.159820 4.054469 2.761906 3.025347 4.411328 16 O 5.247671 4.296324 3.162853 3.277859 4.462486 17 O 5.049131 4.227860 2.824403 2.415554 3.680882 18 H 4.834678 4.552333 3.379702 2.199245 2.740780 19 H 4.050817 2.680999 2.168874 3.393786 4.565997 6 7 8 9 10 6 C 0.000000 7 H 4.769726 0.000000 8 H 2.164775 5.034867 0.000000 9 H 3.412663 3.041528 2.487594 0.000000 10 C 4.308393 1.109246 4.663033 2.696654 0.000000 11 C 3.768761 3.463468 5.387118 4.706939 3.003960 12 H 2.151843 5.157349 4.305223 4.970874 4.690583 13 H 1.088288 5.833007 2.486775 4.307950 5.396519 14 H 4.150702 4.254978 5.821282 5.232202 3.580956 15 S 5.306501 2.414422 6.137309 4.411082 1.824204 16 O 5.318598 3.577667 6.189832 4.698649 2.655917 17 O 4.828904 2.765008 6.113566 4.875359 2.531821 18 H 4.088162 4.137744 5.899436 5.485690 3.902776 19 H 4.828203 1.771804 4.750906 2.463393 1.109717 11 12 13 14 15 11 C 0.000000 12 H 2.651394 0.000000 13 H 4.633033 2.486455 0.000000 14 H 1.114235 2.869738 4.933210 0.000000 15 S 2.586554 4.981994 6.353671 2.815350 0.000000 16 O 2.916964 4.963335 6.295390 2.591695 1.463837 17 O 1.413514 4.008409 5.790418 2.076547 1.677551 18 H 1.113958 2.565263 4.800192 1.816507 3.510067 19 H 3.995155 5.511492 5.894809 4.409825 2.425899 16 17 18 19 16 O 0.000000 17 O 2.613888 0.000000 18 H 3.962345 1.988582 0.000000 19 H 2.928344 3.539851 4.958220 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.946370 -0.835999 -0.126499 2 6 0 1.718546 -1.441594 0.117046 3 6 0 0.545960 -0.663983 0.236391 4 6 0 0.628875 0.719499 0.102205 5 6 0 1.874126 1.333622 -0.150512 6 6 0 3.025448 0.564474 -0.259992 7 1 0 -0.827127 -1.500965 1.648386 8 1 0 3.849337 -1.436909 -0.216141 9 1 0 1.654217 -2.523891 0.217496 10 6 0 -0.749022 -1.347417 0.552599 11 6 0 -0.562085 1.628510 0.188336 12 1 0 1.928751 2.415868 -0.265197 13 1 0 3.988054 1.034857 -0.451042 14 1 0 -0.843844 1.950035 -0.840622 15 16 0 -2.190876 -0.372536 0.006353 16 8 0 -2.096596 -0.235950 -1.448045 17 8 0 -1.662331 0.999401 0.814195 18 1 0 -0.392556 2.529789 0.820679 19 1 0 -0.800718 -2.358492 0.098148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1645854 0.7514398 0.6346306 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 344.9106630259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998246 -0.058057 -0.011487 -0.001623 Ang= -6.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998025 0.061075 0.013722 0.005175 Ang= 7.20 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) = -0.749826466647E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002229528 -0.003837269 -0.000649754 2 6 0.000774736 -0.000276004 0.000518723 3 6 0.006833550 0.006849306 0.004897867 4 6 -0.012264257 -0.003762087 -0.004812022 5 6 0.001652329 0.000829698 0.000232536 6 6 0.002229845 0.004788239 -0.000136823 7 1 0.000120087 -0.000843866 -0.000082301 8 1 0.000212737 -0.000011867 0.000128144 9 1 -0.000346722 -0.000008943 -0.000256677 10 6 0.001985460 0.006495354 -0.004872764 11 6 -0.009117773 -0.003744112 -0.006283110 12 1 -0.000023351 0.000399582 0.000255027 13 1 0.000161075 -0.000061882 0.000160129 14 1 -0.000174914 -0.002675456 0.001033245 15 16 0.011167516 0.011234455 0.006182277 16 8 -0.001287247 -0.003238432 -0.000523806 17 8 0.001154495 -0.013635867 0.005559137 18 1 0.001075877 0.002180306 -0.000999762 19 1 -0.001923915 -0.000681154 -0.000350065 ------------------------------------------------------------------- Cartesian Forces: Max 0.013635867 RMS 0.004402423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013022609 RMS 0.002759317 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 13 11 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56548. Iteration 1 RMS(Cart)= 0.09909057 RMS(Int)= 0.06841741 Iteration 2 RMS(Cart)= 0.06788329 RMS(Int)= 0.01165110 Iteration 3 RMS(Cart)= 0.01184506 RMS(Int)= 0.00492087 Iteration 4 RMS(Cart)= 0.00017724 RMS(Int)= 0.00491844 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00491844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62775 -0.00044 0.00352 0.00000 0.00232 2.63006 R2 2.66270 -0.00418 -0.00899 0.00000 -0.01085 2.65186 R3 2.05666 -0.00011 0.00062 0.00000 0.00062 2.05728 R4 2.66839 -0.00104 -0.00628 0.00000 -0.00564 2.66275 R5 2.05763 -0.00026 -0.00032 0.00000 -0.00032 2.05732 R6 2.63134 0.01180 0.01425 0.00000 0.01603 2.64737 R7 2.83084 -0.00134 -0.01265 0.00000 -0.01663 2.81420 R8 2.66690 -0.00092 -0.00631 0.00000 -0.00512 2.66178 R9 2.83592 0.00765 0.00056 0.00000 0.00434 2.84026 R10 2.62469 0.00150 0.00550 0.00000 0.00485 2.62954 R11 2.05919 -0.00036 -0.00007 0.00000 -0.00007 2.05912 R12 2.05657 -0.00023 0.00000 0.00000 0.00000 2.05656 R13 2.09617 -0.00037 -0.00257 0.00000 -0.00257 2.09360 R14 3.44725 0.00304 0.01052 0.00000 0.00695 3.45419 R15 2.09706 -0.00176 -0.00544 0.00000 -0.00544 2.09162 R16 2.10560 0.00078 -0.00326 0.00000 -0.00326 2.10234 R17 2.67115 0.01302 0.02077 0.00000 0.02483 2.69599 R18 2.10508 -0.00220 -0.00303 0.00000 -0.00303 2.10204 R19 2.76625 0.00091 -0.00407 0.00000 -0.00407 2.76218 R20 3.17011 0.01206 -0.01118 0.00000 -0.01052 3.15959 A1 2.09325 0.00140 0.00091 0.00000 0.00008 2.09333 A2 2.10198 -0.00093 -0.00409 0.00000 -0.00367 2.09831 A3 2.08795 -0.00047 0.00317 0.00000 0.00359 2.09154 A4 2.10390 0.00057 -0.00144 0.00000 0.00027 2.10418 A5 2.09580 -0.00064 -0.00228 0.00000 -0.00314 2.09266 A6 2.08349 0.00007 0.00372 0.00000 0.00286 2.08635 A7 2.08238 -0.00121 0.00315 0.00000 0.00320 2.08558 A8 2.07655 -0.00306 0.01118 0.00000 0.00397 2.08052 A9 2.12364 0.00428 -0.01403 0.00000 -0.00658 2.11705 A10 2.09689 -0.00256 -0.00642 0.00000 -0.00992 2.08697 A11 2.15201 -0.00165 -0.00556 0.00000 0.00972 2.16172 A12 2.03414 0.00420 0.01199 0.00000 0.00035 2.03449 A13 2.09966 0.00067 0.00250 0.00000 0.00533 2.10500 A14 2.08894 -0.00026 0.00162 0.00000 0.00021 2.08915 A15 2.09456 -0.00042 -0.00412 0.00000 -0.00553 2.08903 A16 2.09026 0.00113 0.00128 0.00000 0.00101 2.09127 A17 2.08963 -0.00052 0.00294 0.00000 0.00307 2.09270 A18 2.10329 -0.00061 -0.00422 0.00000 -0.00409 2.09920 A19 1.90980 -0.00090 0.01564 0.00000 0.01570 1.92550 A20 1.95654 0.00147 -0.02880 0.00000 -0.02542 1.93113 A21 1.94927 -0.00044 0.00674 0.00000 0.00502 1.95428 A22 1.89034 -0.00136 -0.00189 0.00000 -0.00169 1.88865 A23 1.84954 0.00050 0.00502 0.00000 0.00546 1.85501 A24 1.90441 0.00063 0.00450 0.00000 0.00227 1.90668 A25 1.89913 0.00180 0.02761 0.00000 0.02278 1.92191 A26 1.95362 -0.00239 0.04385 0.00000 0.06928 2.02291 A27 1.98437 0.00027 -0.02775 0.00000 -0.03490 1.94947 A28 1.91822 -0.00031 -0.05209 0.00000 -0.06029 1.85793 A29 1.90628 -0.00068 0.00212 0.00000 0.00376 1.91004 A30 1.80001 0.00123 0.00228 0.00000 -0.00538 1.79463 A31 1.87179 0.00092 -0.00104 0.00000 -0.00032 1.87147 A32 1.61463 0.00195 0.04181 0.00000 0.05513 1.66976 A33 1.96260 -0.00453 0.00887 0.00000 0.00695 1.96955 A34 1.97796 0.00218 0.09795 0.00000 0.12334 2.10131 D1 -0.00331 0.00001 -0.00245 0.00000 -0.00228 -0.00559 D2 3.13823 -0.00003 -0.00538 0.00000 -0.00537 3.13286 D3 3.13940 0.00002 0.00050 0.00000 0.00064 3.14004 D4 -0.00224 -0.00002 -0.00242 0.00000 -0.00245 -0.00469 D5 -0.00261 -0.00004 0.00095 0.00000 0.00106 -0.00156 D6 -3.14108 0.00001 0.00275 0.00000 0.00264 -3.13844 D7 3.13787 -0.00005 -0.00201 0.00000 -0.00185 3.13602 D8 -0.00060 0.00000 -0.00021 0.00000 -0.00027 -0.00087 D9 0.00455 0.00002 0.00152 0.00000 0.00118 0.00573 D10 -3.09980 -0.00016 -0.02783 0.00000 -0.02784 -3.12764 D11 -3.13699 0.00006 0.00444 0.00000 0.00426 -3.13273 D12 0.04184 -0.00012 -0.02491 0.00000 -0.02476 0.01708 D13 0.00008 -0.00003 0.00090 0.00000 0.00112 0.00120 D14 3.12225 -0.00077 0.02199 0.00000 0.02348 -3.13746 D15 3.10340 -0.00001 0.03085 0.00000 0.03100 3.13440 D16 -0.05762 -0.00074 0.05194 0.00000 0.05336 -0.00426 D17 1.45494 0.00028 0.19471 0.00000 0.19462 1.64956 D18 -2.73073 -0.00108 0.18403 0.00000 0.18653 -2.54420 D19 -0.58732 0.00049 0.17392 0.00000 0.17468 -0.41264 D20 -1.64850 0.00022 0.16479 0.00000 0.16484 -1.48366 D21 0.44902 -0.00114 0.15412 0.00000 0.15675 0.60577 D22 2.59243 0.00043 0.14400 0.00000 0.14490 2.73732 D23 -0.00600 0.00001 -0.00241 0.00000 -0.00236 -0.00835 D24 3.12979 -0.00004 -0.00079 0.00000 -0.00056 3.12923 D25 -3.12944 0.00076 -0.02228 0.00000 -0.02323 3.13052 D26 0.00635 0.00071 -0.02065 0.00000 -0.02144 -0.01508 D27 -1.80499 0.00092 -0.37900 0.00000 -0.38299 -2.18798 D28 0.31847 0.00020 -0.39567 0.00000 -0.39675 -0.07828 D29 2.34958 0.00030 -0.38226 0.00000 -0.38041 1.96917 D30 1.31782 0.00014 -0.35845 0.00000 -0.36136 0.95647 D31 -2.84191 -0.00058 -0.37511 0.00000 -0.37512 3.06616 D32 -0.81079 -0.00047 -0.36170 0.00000 -0.35878 -1.16958 D33 0.00725 0.00004 0.00151 0.00000 0.00130 0.00854 D34 -3.13750 -0.00001 -0.00027 0.00000 -0.00027 -3.13777 D35 -3.12853 0.00009 -0.00013 0.00000 -0.00051 -3.12904 D36 0.00991 0.00004 -0.00191 0.00000 -0.00209 0.00783 D37 1.07685 -0.00036 -0.03186 0.00000 -0.03239 1.04446 D38 -0.92061 0.00358 -0.05715 0.00000 -0.06054 -0.98115 D39 -3.09753 -0.00147 -0.03134 0.00000 -0.02976 -3.12729 D40 1.18820 0.00246 -0.05663 0.00000 -0.05791 1.13029 D41 -1.09174 -0.00127 -0.02403 0.00000 -0.02301 -1.11475 D42 -3.08919 0.00267 -0.04932 0.00000 -0.05116 -3.14036 D43 -1.05395 0.00324 0.50018 0.00000 0.49586 -0.55809 D44 1.05849 0.00371 0.52611 0.00000 0.52714 1.58563 D45 3.08939 0.00343 0.50823 0.00000 0.50389 -2.68991 D46 1.28099 -0.00344 -0.27748 0.00000 -0.27027 1.01073 D47 -0.63588 -0.00445 -0.29873 0.00000 -0.29760 -0.93348 Item Value Threshold Converged? Maximum Force 0.013023 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.778271 0.001800 NO RMS Displacement 0.167320 0.001200 NO Predicted change in Energy=-2.776665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106891 2.737350 -2.099096 2 6 0 -0.064587 2.630090 -1.183060 3 6 0 0.195034 1.407105 -0.533163 4 6 0 -0.601354 0.290856 -0.820131 5 6 0 -1.648883 0.405982 -1.754719 6 6 0 -1.904696 1.619198 -2.386322 7 1 0 0.921755 1.495778 1.480595 8 1 0 -1.303522 3.685314 -2.596985 9 1 0 0.559089 3.495818 -0.966781 10 6 0 1.306661 1.330942 0.454883 11 6 0 -0.415051 -1.057075 -0.181862 12 1 0 -2.262222 -0.463890 -1.988064 13 1 0 -2.717712 1.702969 -3.104901 14 1 0 -0.296173 -1.838172 -0.965081 15 16 0 2.104890 -0.312570 0.401510 16 8 0 2.621341 -0.499214 -0.953098 17 8 0 0.707505 -1.184342 0.689355 18 1 0 -1.270777 -1.321523 0.477781 19 1 0 2.070099 2.113138 0.280446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391770 0.000000 3 C 2.432428 1.409064 0.000000 4 C 2.806538 2.427314 1.400927 0.000000 5 C 2.418186 2.789882 2.427853 1.408554 0.000000 6 C 1.403302 2.419864 2.808566 2.432313 1.391494 7 H 4.297801 3.058528 2.142710 3.010820 4.273533 8 H 1.088666 2.155839 3.419834 3.895202 3.403337 9 H 2.152417 1.088684 2.164090 3.411732 3.878539 10 C 3.784974 2.500193 1.489212 2.519516 3.804356 11 C 4.307214 3.836718 2.562771 1.503001 2.477248 12 H 3.405152 3.879477 3.414010 2.166147 1.089639 13 H 2.162482 3.404717 3.896852 3.419533 2.155821 14 H 4.783164 4.479566 3.310537 2.155668 2.736710 15 S 5.086313 3.984563 2.734675 3.029899 4.388217 16 O 5.068370 4.130331 3.114059 3.320791 4.438106 17 O 5.142680 4.318791 2.910802 2.483519 3.749025 18 H 4.810572 4.452925 3.258224 2.175424 2.848034 19 H 4.018099 2.639313 2.162478 3.415939 4.570240 6 7 8 9 10 6 C 0.000000 7 H 4.791357 0.000000 8 H 2.162088 5.135424 0.000000 9 H 3.406910 3.181404 2.482497 0.000000 10 C 4.297482 1.107885 4.655107 2.695678 0.000000 11 C 3.773741 3.326840 5.395596 4.721639 3.012035 12 H 2.150742 5.099961 4.301835 4.968109 4.682557 13 H 1.088287 5.857936 2.487489 4.303869 5.385726 14 H 4.069481 4.310441 5.846945 5.402122 3.824743 15 S 5.251715 2.415441 6.049076 4.331921 1.827881 16 O 5.198732 3.576513 5.968014 4.495927 2.657115 17 O 4.913575 2.802678 6.209493 4.966760 2.596269 18 H 4.153647 3.708101 5.875686 5.351817 3.698552 19 H 4.811925 1.772057 4.704536 2.398026 1.106840 11 12 13 14 15 11 C 0.000000 12 H 2.650713 0.000000 13 H 4.632952 2.479934 0.000000 14 H 1.112510 2.607776 4.793992 0.000000 15 S 2.691600 4.980425 6.294029 3.155968 0.000000 16 O 3.182088 4.992153 6.163226 3.210115 1.461684 17 O 1.426656 4.062869 5.870694 2.042553 1.671982 18 H 1.112353 2.792649 4.906810 1.816214 3.524050 19 H 4.054620 5.527767 5.878090 4.771103 2.428976 16 17 18 19 16 O 0.000000 17 O 2.613392 0.000000 18 H 4.227551 1.994288 0.000000 19 H 2.941068 3.591272 4.795549 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899630 -0.875374 -0.139511 2 6 0 1.673623 -1.436023 0.206327 3 6 0 0.531740 -0.624371 0.357278 4 6 0 0.635193 0.757219 0.149663 5 6 0 1.877953 1.315305 -0.208263 6 6 0 3.003190 0.508596 -0.347254 7 1 0 -0.899226 -1.202690 1.843579 8 1 0 3.778688 -1.507438 -0.253281 9 1 0 1.592211 -2.510817 0.359370 10 6 0 -0.760913 -1.253695 0.745546 11 6 0 -0.516036 1.713421 0.288805 12 1 0 1.958178 2.388082 -0.381549 13 1 0 3.961508 0.945989 -0.620535 14 1 0 -0.635066 2.307349 -0.644340 15 16 0 -2.162549 -0.389091 -0.047565 16 8 0 -1.969122 -0.486339 -1.493127 17 8 0 -1.787068 1.123739 0.557318 18 1 0 -0.376439 2.402422 1.150849 19 1 0 -0.795830 -2.327112 0.477868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0660619 0.7621053 0.6396306 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 344.0808670264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.024150 -0.004905 -0.000507 Ang= -2.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 0.033369 0.006831 0.001143 Ang= 3.91 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) = -0.775969356798E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001025332 -0.001104527 -0.000554490 2 6 0.000560673 -0.000184528 0.000343459 3 6 0.001761487 0.002058270 0.001230069 4 6 -0.004109156 -0.000961171 -0.000031211 5 6 0.000772910 -0.000141389 0.000389762 6 6 0.000647268 0.001777098 -0.000234256 7 1 0.000098633 -0.000228826 0.000046130 8 1 0.000071477 0.000062068 0.000046965 9 1 -0.000123915 0.000084818 -0.000080566 10 6 0.000697350 0.001685570 -0.001164198 11 6 -0.000476446 -0.001431359 -0.002284732 12 1 -0.000096629 0.000077045 0.000093538 13 1 0.000009704 -0.000069377 0.000007919 14 1 -0.000141790 -0.000662915 0.000537697 15 16 0.003436907 0.003310563 0.001053623 16 8 -0.000548823 -0.001227505 -0.000010397 17 8 -0.001604730 -0.003298857 0.000811263 18 1 0.000665566 0.000527360 -0.000232221 19 1 -0.000595155 -0.000272339 0.000031644 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109156 RMS 0.001243791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003706775 RMS 0.000712115 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 14 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00656 0.01433 0.01539 0.01682 Eigenvalues --- 0.02079 0.02099 0.02114 0.02118 0.02123 Eigenvalues --- 0.02140 0.04355 0.05726 0.06623 0.06934 Eigenvalues --- 0.07701 0.09749 0.10997 0.11448 0.12265 Eigenvalues --- 0.14236 0.15941 0.16000 0.16005 0.16014 Eigenvalues --- 0.18451 0.21379 0.22002 0.22705 0.23328 Eigenvalues --- 0.24037 0.24908 0.29738 0.31752 0.32605 Eigenvalues --- 0.32910 0.33085 0.33696 0.34688 0.34891 Eigenvalues --- 0.34914 0.34997 0.35063 0.38513 0.41510 Eigenvalues --- 0.42856 0.45138 0.45830 0.47886 0.56177 Eigenvalues --- 0.89391 RFO step: Lambda=-3.21302358D-04 EMin= 2.08794802D-04 Quartic linear search produced a step of -0.06142. Iteration 1 RMS(Cart)= 0.04535558 RMS(Int)= 0.00115869 Iteration 2 RMS(Cart)= 0.00145543 RMS(Int)= 0.00011430 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00011430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63006 0.00034 0.00024 -0.00329 -0.00303 2.62704 R2 2.65186 -0.00125 -0.00031 0.00011 -0.00015 2.65171 R3 2.05728 0.00002 0.00003 -0.00032 -0.00029 2.05699 R4 2.66275 -0.00017 -0.00034 0.00152 0.00115 2.66390 R5 2.05732 -0.00002 -0.00001 -0.00025 -0.00026 2.05705 R6 2.64737 0.00321 0.00056 -0.00130 -0.00092 2.64644 R7 2.81420 -0.00032 -0.00035 -0.00001 -0.00048 2.81372 R8 2.66178 -0.00041 -0.00037 0.00178 0.00139 2.66317 R9 2.84026 0.00176 -0.00021 0.00463 0.00439 2.84465 R10 2.62954 0.00085 0.00030 -0.00281 -0.00248 2.62706 R11 2.05912 -0.00003 0.00000 -0.00039 -0.00039 2.05873 R12 2.05656 -0.00002 0.00000 -0.00014 -0.00014 2.05642 R13 2.09360 -0.00003 -0.00012 -0.00015 -0.00027 2.09333 R14 3.45419 0.00074 0.00072 -0.00467 -0.00398 3.45021 R15 2.09162 -0.00061 -0.00026 0.00249 0.00223 2.09386 R16 2.10234 0.00007 -0.00015 0.00155 0.00140 2.10374 R17 2.69599 0.00192 0.00073 -0.00430 -0.00346 2.69253 R18 2.10204 -0.00078 -0.00014 -0.00075 -0.00090 2.10115 R19 2.76218 -0.00003 -0.00019 0.00102 0.00083 2.76301 R20 3.15959 0.00371 -0.00057 0.01847 0.01808 3.17767 A1 2.09333 0.00029 0.00009 -0.00015 -0.00006 2.09327 A2 2.09831 -0.00025 -0.00022 0.00141 0.00119 2.09950 A3 2.09154 -0.00004 0.00012 -0.00126 -0.00113 2.09041 A4 2.10418 0.00014 -0.00017 0.00111 0.00085 2.10502 A5 2.09266 -0.00024 -0.00005 0.00032 0.00031 2.09297 A6 2.08635 0.00010 0.00023 -0.00143 -0.00116 2.08519 A7 2.08558 -0.00027 0.00015 -0.00093 -0.00068 2.08491 A8 2.08052 -0.00056 0.00097 -0.00875 -0.00744 2.07308 A9 2.11705 0.00084 -0.00112 0.00964 0.00807 2.12513 A10 2.08697 -0.00071 -0.00009 -0.00066 -0.00072 2.08625 A11 2.16172 -0.00024 -0.00120 0.00656 0.00494 2.16667 A12 2.03449 0.00095 0.00128 -0.00585 -0.00433 2.03016 A13 2.10500 0.00028 -0.00006 0.00067 0.00055 2.10555 A14 2.08915 -0.00010 0.00016 -0.00183 -0.00163 2.08752 A15 2.08903 -0.00017 -0.00011 0.00115 0.00108 2.09011 A16 2.09127 0.00028 0.00008 -0.00004 0.00005 2.09132 A17 2.09270 -0.00007 0.00013 -0.00152 -0.00140 2.09130 A18 2.09920 -0.00021 -0.00021 0.00156 0.00134 2.10055 A19 1.92550 -0.00003 0.00073 -0.00811 -0.00728 1.91823 A20 1.93113 0.00022 -0.00157 0.02179 0.01978 1.95090 A21 1.95428 -0.00013 0.00042 -0.00619 -0.00568 1.94861 A22 1.88865 -0.00049 -0.00010 0.00036 0.00027 1.88892 A23 1.85501 0.00006 0.00021 -0.00214 -0.00202 1.85299 A24 1.90668 0.00035 0.00035 -0.00659 -0.00598 1.90070 A25 1.92191 0.00104 0.00160 -0.00110 0.00051 1.92242 A26 2.02291 -0.00041 0.00051 -0.00412 -0.00381 2.01910 A27 1.94947 -0.00032 -0.00087 -0.00315 -0.00398 1.94548 A28 1.85793 0.00015 -0.00195 0.01529 0.01339 1.87132 A29 1.91004 -0.00018 0.00000 -0.00234 -0.00235 1.90769 A30 1.79463 -0.00036 0.00058 -0.00403 -0.00342 1.79121 A31 1.87147 0.00099 -0.00009 0.00927 0.00922 1.88070 A32 1.66976 0.00053 0.00116 0.00753 0.00846 1.67822 A33 1.96955 -0.00154 0.00054 -0.01804 -0.01743 1.95212 A34 2.10131 -0.00018 0.00306 -0.01211 -0.00890 2.09241 D1 -0.00559 -0.00003 -0.00013 -0.00026 -0.00040 -0.00598 D2 3.13286 -0.00006 -0.00025 -0.00033 -0.00058 3.13228 D3 3.14004 0.00001 0.00002 -0.00045 -0.00044 3.13960 D4 -0.00469 -0.00003 -0.00011 -0.00052 -0.00063 -0.00532 D5 -0.00156 0.00002 0.00004 0.00026 0.00029 -0.00126 D6 -3.13844 0.00004 0.00014 0.00049 0.00063 -3.13782 D7 3.13602 -0.00001 -0.00010 0.00046 0.00034 3.13636 D8 -0.00087 0.00000 -0.00001 0.00068 0.00068 -0.00019 D9 0.00573 -0.00001 0.00009 -0.00045 -0.00033 0.00541 D10 -3.12764 -0.00022 -0.00131 0.00536 0.00404 -3.12360 D11 -3.13273 0.00002 0.00022 -0.00039 -0.00014 -3.13287 D12 0.01708 -0.00019 -0.00118 0.00543 0.00422 0.02130 D13 0.00120 0.00005 0.00003 0.00115 0.00114 0.00234 D14 -3.13746 -0.00037 0.00095 -0.01958 -0.01877 3.12696 D15 3.13440 0.00026 0.00145 -0.00488 -0.00344 3.13096 D16 -0.00426 -0.00016 0.00236 -0.02561 -0.02335 -0.02761 D17 1.64956 0.00012 0.00919 -0.07191 -0.06270 1.58686 D18 -2.54420 -0.00036 0.00853 -0.06272 -0.05437 -2.59856 D19 -0.41264 0.00015 0.00816 -0.05997 -0.05193 -0.46457 D20 -1.48366 -0.00009 0.00777 -0.06594 -0.05818 -1.54185 D21 0.60577 -0.00057 0.00711 -0.05675 -0.04985 0.55592 D22 2.73732 -0.00006 0.00674 -0.05400 -0.04742 2.68991 D23 -0.00835 -0.00006 -0.00012 -0.00115 -0.00125 -0.00960 D24 3.12923 -0.00005 -0.00005 -0.00259 -0.00263 3.12660 D25 3.13052 0.00033 -0.00099 0.01812 0.01715 -3.13552 D26 -0.01508 0.00034 -0.00093 0.01668 0.01576 0.00068 D27 -2.18798 0.00035 -0.01764 0.09964 0.08206 -2.10591 D28 -0.07828 0.00106 -0.01861 0.11605 0.09746 0.01917 D29 1.96917 0.00007 -0.01815 0.10552 0.08739 2.05655 D30 0.95647 -0.00006 -0.01674 0.07948 0.06274 1.01920 D31 3.06616 0.00066 -0.01770 0.09588 0.07813 -3.13890 D32 -1.16958 -0.00034 -0.01725 0.08535 0.06806 -1.10152 D33 0.00854 0.00003 0.00008 0.00044 0.00053 0.00908 D34 -3.13777 0.00001 -0.00001 0.00021 0.00019 -3.13758 D35 -3.12904 0.00002 0.00002 0.00189 0.00192 -3.12712 D36 0.00783 0.00000 -0.00008 0.00165 0.00158 0.00941 D37 1.04446 -0.00034 -0.00147 0.04266 0.04118 1.08563 D38 -0.98115 0.00085 -0.00249 0.05673 0.05419 -0.92696 D39 -3.12729 -0.00055 -0.00158 0.04621 0.04457 -3.08272 D40 1.13029 0.00064 -0.00259 0.06028 0.05759 1.18788 D41 -1.11475 -0.00056 -0.00120 0.04037 0.03919 -1.07556 D42 -3.14036 0.00063 -0.00221 0.05444 0.05220 -3.08815 D43 -0.55809 -0.00036 0.02387 -0.10661 -0.08269 -0.64078 D44 1.58563 0.00083 0.02477 -0.09903 -0.07424 1.51140 D45 -2.68991 0.00053 0.02425 -0.09742 -0.07314 -2.76305 D46 1.01073 -0.00016 -0.01354 0.02525 0.01153 1.02226 D47 -0.93348 -0.00111 -0.01417 0.01608 0.00194 -0.93154 Item Value Threshold Converged? Maximum Force 0.003707 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.177397 0.001800 NO RMS Displacement 0.045261 0.001200 NO Predicted change in Energy=-1.711013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120745 2.743548 -2.088007 2 6 0 -0.069370 2.632125 -1.185365 3 6 0 0.196926 1.406761 -0.541352 4 6 0 -0.604175 0.292895 -0.822006 5 6 0 -1.661946 0.412932 -1.745484 6 6 0 -1.923047 1.627316 -2.369745 7 1 0 0.946658 1.567699 1.453455 8 1 0 -1.322907 3.692742 -2.580975 9 1 0 0.558225 3.495954 -0.973574 10 6 0 1.318721 1.339247 0.435382 11 6 0 -0.403454 -1.067792 -0.210249 12 1 0 -2.277075 -0.456371 -1.975247 13 1 0 -2.743379 1.715692 -3.079286 14 1 0 -0.220988 -1.823367 -1.007203 15 16 0 2.090495 -0.315080 0.467280 16 8 0 2.649174 -0.572127 -0.859223 17 8 0 0.667260 -1.173079 0.723890 18 1 0 -1.284399 -1.376287 0.393938 19 1 0 2.098531 2.094942 0.215078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390168 0.000000 3 C 2.432159 1.409674 0.000000 4 C 2.806297 2.426941 1.400438 0.000000 5 C 2.417021 2.788341 2.427557 1.409291 0.000000 6 C 1.403224 2.418370 2.808193 2.432200 1.390181 7 H 4.265997 3.021372 2.137114 3.034458 4.286201 8 H 1.088511 2.154992 3.419892 3.894805 3.401491 9 H 2.151050 1.088546 2.163811 3.410826 3.876858 10 C 3.780285 2.495026 1.488957 2.524561 3.807705 11 C 4.308921 3.840813 2.567781 1.505326 2.476549 12 H 3.404305 3.877716 3.412916 2.165632 1.089432 13 H 2.161495 3.402515 3.896400 3.419920 2.155390 14 H 4.778537 4.461630 3.290198 2.158633 2.760879 15 S 5.118277 4.010270 2.750941 3.048465 4.416689 16 O 5.168743 4.214745 3.167106 3.366590 4.510161 17 O 5.142343 4.320585 2.911637 2.481012 3.746791 18 H 4.812471 4.476366 3.288533 2.174257 2.814423 19 H 4.011063 2.636209 2.159139 3.409917 4.562252 6 7 8 9 10 6 C 0.000000 7 H 4.780756 0.000000 8 H 2.161196 5.093462 0.000000 9 H 3.405556 3.124023 2.482160 0.000000 10 C 4.296602 1.107743 4.649253 2.686057 0.000000 11 C 3.773088 3.396547 5.397075 4.726021 3.029284 12 H 2.150050 5.123019 4.300288 4.966201 4.686697 13 H 1.088211 5.846710 2.484911 4.301621 5.384725 14 H 4.081757 4.349433 5.841100 5.376196 3.801827 15 S 5.284896 2.413661 6.083239 4.352917 1.825773 16 O 5.293810 3.581326 6.077085 4.575415 2.664480 17 O 4.911464 2.849946 6.209598 4.969219 2.611402 18 H 4.131277 3.842818 5.877639 5.385544 3.761924 19 H 4.803444 1.771546 4.698629 2.397555 1.108022 11 12 13 14 15 11 C 0.000000 12 H 2.645659 0.000000 13 H 4.631890 2.480766 0.000000 14 H 1.113249 2.652034 4.814657 0.000000 15 S 2.691728 5.006153 6.329968 3.129215 0.000000 16 O 3.159966 5.052409 6.264377 3.134538 1.462124 17 O 1.424826 4.058093 5.868697 2.051473 1.681550 18 H 1.111879 2.728496 4.873627 1.814916 3.538566 19 H 4.055085 5.518392 5.868624 4.714582 2.423195 16 17 18 19 16 O 0.000000 17 O 2.606794 0.000000 18 H 4.205958 1.989757 0.000000 19 H 2.927557 3.603802 4.850323 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916633 -0.874553 -0.141561 2 6 0 1.688028 -1.440765 0.178596 3 6 0 0.542050 -0.633157 0.325860 4 6 0 0.646547 0.751016 0.140462 5 6 0 1.894259 1.314988 -0.193081 6 6 0 3.021239 0.512292 -0.327990 7 1 0 -0.861334 -1.298468 1.793897 8 1 0 3.798607 -1.502832 -0.252208 9 1 0 1.605424 -2.517617 0.314607 10 6 0 -0.748263 -1.279651 0.692101 11 6 0 -0.509746 1.708208 0.253502 12 1 0 1.973987 2.389907 -0.351370 13 1 0 3.983161 0.953169 -0.582027 14 1 0 -0.650686 2.254299 -0.706313 15 16 0 -2.176871 -0.388177 -0.013448 16 8 0 -2.059526 -0.439651 -1.469945 17 8 0 -1.763832 1.124206 0.594586 18 1 0 -0.352014 2.441801 1.074012 19 1 0 -0.784820 -2.336132 0.360101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0862654 0.7531153 0.6308669 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 343.6381848955 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005780 -0.003708 0.001222 Ang= -0.80 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) = -0.778074878252E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001574509 -0.000591722 -0.001150392 2 6 0.001117075 -0.000085756 0.000949289 3 6 0.001541021 0.001031690 0.000939111 4 6 -0.002998691 -0.002135624 -0.000854095 5 6 0.001007694 -0.000790176 0.000943096 6 6 0.000089635 0.002084343 -0.000691491 7 1 0.000176015 -0.000457426 0.000561556 8 1 0.000109600 0.000222167 -0.000014906 9 1 -0.000072629 0.000247424 -0.000059025 10 6 0.001200168 0.001415710 -0.001239087 11 6 -0.000724229 0.000168097 -0.002306966 12 1 -0.000272275 0.000005319 0.000058411 13 1 -0.000115399 -0.000155227 -0.000049785 14 1 0.000316525 -0.000041623 0.000896413 15 16 0.000701462 0.001011443 0.001019643 16 8 -0.000822351 -0.000314523 0.000135504 17 8 0.000535455 -0.001471755 0.000675762 18 1 0.000363322 0.000166098 0.000084167 19 1 -0.000577889 -0.000308458 0.000102795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998691 RMS 0.000952388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617242 RMS 0.000502883 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -2.11D-04 DEPred=-1.71D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 1.3879D+00 9.0817D-01 Trust test= 1.23D+00 RLast= 3.03D-01 DXMaxT set to 9.08D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00649 0.01434 0.01590 0.01684 Eigenvalues --- 0.02077 0.02092 0.02115 0.02118 0.02123 Eigenvalues --- 0.02140 0.04335 0.05554 0.06341 0.06802 Eigenvalues --- 0.07212 0.09972 0.11003 0.11527 0.12158 Eigenvalues --- 0.14131 0.15942 0.16000 0.16002 0.16006 Eigenvalues --- 0.18198 0.21267 0.22000 0.22711 0.23411 Eigenvalues --- 0.23726 0.24493 0.31278 0.31936 0.32699 Eigenvalues --- 0.32959 0.33268 0.33767 0.34842 0.34906 Eigenvalues --- 0.34956 0.35035 0.35104 0.38479 0.41319 Eigenvalues --- 0.41566 0.44221 0.45789 0.47257 0.52699 Eigenvalues --- 0.89506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-4.93703176D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50848 -0.50848 Iteration 1 RMS(Cart)= 0.09097129 RMS(Int)= 0.00930919 Iteration 2 RMS(Cart)= 0.01069898 RMS(Int)= 0.00184580 Iteration 3 RMS(Cart)= 0.00011332 RMS(Int)= 0.00184308 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00184308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62704 0.00152 -0.00154 0.00100 -0.00004 2.62699 R2 2.65171 -0.00065 -0.00007 0.00203 0.00276 2.65447 R3 2.05699 0.00018 -0.00015 0.00026 0.00011 2.05710 R4 2.66390 0.00036 0.00059 0.00343 0.00372 2.66761 R5 2.05705 0.00014 -0.00013 0.00040 0.00027 2.05732 R6 2.64644 0.00262 -0.00047 0.00026 -0.00129 2.64515 R7 2.81372 0.00023 -0.00024 0.00545 0.00648 2.82020 R8 2.66317 -0.00030 0.00071 0.00182 0.00203 2.66521 R9 2.84465 0.00033 0.00223 0.00081 0.00152 2.84617 R10 2.62706 0.00169 -0.00126 0.00061 -0.00035 2.62672 R11 2.05873 0.00014 -0.00020 0.00024 0.00004 2.05877 R12 2.05642 0.00011 -0.00007 0.00028 0.00021 2.05663 R13 2.09333 0.00036 -0.00014 0.00192 0.00178 2.09511 R14 3.45021 0.00001 -0.00203 -0.00678 -0.00751 3.44270 R15 2.09386 -0.00064 0.00114 0.00105 0.00218 2.09604 R16 2.10374 -0.00056 0.00071 -0.00048 0.00023 2.10397 R17 2.69253 0.00153 -0.00176 -0.00497 -0.00806 2.68447 R18 2.10115 -0.00029 -0.00046 -0.00009 -0.00055 2.10060 R19 2.76301 -0.00038 0.00042 0.00139 0.00181 2.76482 R20 3.17767 0.00066 0.00919 0.00984 0.01921 3.19688 A1 2.09327 0.00008 -0.00003 -0.00019 0.00009 2.09336 A2 2.09950 -0.00021 0.00061 0.00066 0.00111 2.10061 A3 2.09041 0.00013 -0.00058 -0.00046 -0.00120 2.08921 A4 2.10502 0.00014 0.00043 0.00138 0.00099 2.10602 A5 2.09297 -0.00029 0.00016 -0.00066 -0.00010 2.09287 A6 2.08519 0.00015 -0.00059 -0.00071 -0.00089 2.08430 A7 2.08491 -0.00029 -0.00034 -0.00231 -0.00249 2.08242 A8 2.07308 -0.00033 -0.00378 -0.00784 -0.00825 2.06482 A9 2.12513 0.00063 0.00411 0.01004 0.01052 2.13565 A10 2.08625 -0.00031 -0.00037 0.00146 0.00250 2.08875 A11 2.16667 -0.00074 0.00251 -0.00123 -0.00527 2.16139 A12 2.03016 0.00105 -0.00220 -0.00034 0.00237 2.03252 A13 2.10555 0.00033 0.00028 0.00039 -0.00053 2.10502 A14 2.08752 -0.00005 -0.00083 -0.00094 -0.00117 2.08635 A15 2.09011 -0.00028 0.00055 0.00056 0.00171 2.09182 A16 2.09132 0.00005 0.00003 -0.00068 -0.00054 2.09079 A17 2.09130 0.00015 -0.00071 -0.00024 -0.00101 2.09029 A18 2.10055 -0.00020 0.00068 0.00093 0.00155 2.10210 A19 1.91823 0.00048 -0.00370 -0.00488 -0.00805 1.91017 A20 1.95090 -0.00017 0.01006 0.01629 0.02388 1.97478 A21 1.94861 -0.00011 -0.00289 -0.00389 -0.00604 1.94257 A22 1.88892 -0.00071 0.00014 -0.00499 -0.00463 1.88430 A23 1.85299 0.00003 -0.00103 -0.00112 -0.00249 1.85050 A24 1.90070 0.00047 -0.00304 -0.00239 -0.00418 1.89652 A25 1.92242 0.00064 0.00026 -0.00354 -0.00165 1.92077 A26 2.01910 0.00026 -0.00194 -0.01608 -0.02739 1.99171 A27 1.94548 -0.00003 -0.00203 0.00844 0.00910 1.95458 A28 1.87132 -0.00050 0.00681 0.01621 0.02586 1.89718 A29 1.90769 -0.00001 -0.00120 -0.00049 -0.00227 1.90542 A30 1.79121 -0.00045 -0.00174 -0.00371 -0.00244 1.78877 A31 1.88070 -0.00010 0.00469 -0.00054 0.00339 1.88408 A32 1.67822 0.00069 0.00430 -0.00785 -0.00816 1.67007 A33 1.95212 -0.00096 -0.00886 -0.01716 -0.02498 1.92714 A34 2.09241 -0.00029 -0.00452 -0.03747 -0.04968 2.04273 D1 -0.00598 0.00002 -0.00020 0.00395 0.00369 -0.00229 D2 3.13228 0.00000 -0.00030 0.00404 0.00380 3.13608 D3 3.13960 0.00001 -0.00023 0.00100 0.00070 3.14030 D4 -0.00532 0.00000 -0.00032 0.00109 0.00080 -0.00452 D5 -0.00126 -0.00001 0.00015 -0.00195 -0.00188 -0.00314 D6 -3.13782 -0.00002 0.00032 -0.00399 -0.00365 -3.14147 D7 3.13636 -0.00001 0.00017 0.00099 0.00110 3.13746 D8 -0.00019 -0.00002 0.00034 -0.00105 -0.00067 -0.00086 D9 0.00541 -0.00001 -0.00017 -0.00137 -0.00133 0.00407 D10 -3.12360 -0.00013 0.00205 0.00934 0.01150 -3.11210 D11 -3.13287 0.00001 -0.00007 -0.00146 -0.00144 -3.13431 D12 0.02130 -0.00012 0.00215 0.00925 0.01140 0.03270 D13 0.00234 -0.00001 0.00058 -0.00317 -0.00280 -0.00046 D14 3.12696 -0.00013 -0.00954 -0.01162 -0.02161 3.10535 D15 3.13096 0.00012 -0.00175 -0.01434 -0.01632 3.11464 D16 -0.02761 -0.00001 -0.01187 -0.02279 -0.03513 -0.06274 D17 1.58686 0.00026 -0.03188 -0.09009 -0.12192 1.46494 D18 -2.59856 -0.00042 -0.02765 -0.08905 -0.11766 -2.71622 D19 -0.46457 -0.00002 -0.02641 -0.08320 -0.11016 -0.57473 D20 -1.54185 0.00014 -0.02958 -0.07903 -0.10857 -1.65041 D21 0.55592 -0.00054 -0.02535 -0.07798 -0.10430 0.45162 D22 2.68991 -0.00014 -0.02411 -0.07214 -0.09681 2.59310 D23 -0.00960 0.00001 -0.00063 0.00519 0.00463 -0.00498 D24 3.12660 0.00007 -0.00134 0.00712 0.00574 3.13234 D25 -3.13552 0.00014 0.00872 0.01300 0.02215 -3.11337 D26 0.00068 0.00020 0.00802 0.01493 0.02326 0.02395 D27 -2.10591 0.00040 0.04173 0.16384 0.20690 -1.89901 D28 0.01917 0.00043 0.04955 0.17083 0.21990 0.23908 D29 2.05655 0.00000 0.04443 0.16123 0.20479 2.26134 D30 1.01920 0.00027 0.03190 0.15565 0.18865 1.20785 D31 -3.13890 0.00030 0.03973 0.16264 0.20165 -2.93725 D32 -1.10152 -0.00013 0.03461 0.15304 0.18654 -0.91498 D33 0.00908 0.00000 0.00027 -0.00263 -0.00229 0.00679 D34 -3.13758 0.00001 0.00010 -0.00059 -0.00052 -3.13810 D35 -3.12712 -0.00006 0.00098 -0.00456 -0.00340 -3.13052 D36 0.00941 -0.00005 0.00080 -0.00252 -0.00163 0.00778 D37 1.08563 -0.00039 0.02094 0.02272 0.04356 1.12920 D38 -0.92696 0.00040 0.02756 0.04466 0.07299 -0.85397 D39 -3.08272 -0.00037 0.02266 0.02352 0.04542 -3.03730 D40 1.18788 0.00042 0.02928 0.04546 0.07485 1.26272 D41 -1.07556 -0.00046 0.01993 0.01830 0.03790 -1.03766 D42 -3.08815 0.00032 0.02654 0.04023 0.06732 -3.02083 D43 -0.64078 -0.00005 -0.04205 -0.19925 -0.23914 -0.87992 D44 1.51140 0.00057 -0.03775 -0.20229 -0.24038 1.27101 D45 -2.76305 0.00016 -0.03719 -0.19814 -0.23374 -2.99679 D46 1.02226 -0.00006 0.00587 0.09582 0.09830 1.12056 D47 -0.93154 -0.00002 0.00099 0.10492 0.10493 -0.82660 Item Value Threshold Converged? Maximum Force 0.002617 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.411406 0.001800 NO RMS Displacement 0.096098 0.001200 NO Predicted change in Energy=-1.079858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148181 2.756259 -2.068052 2 6 0 -0.076506 2.637031 -1.190668 3 6 0 0.206474 1.404666 -0.563030 4 6 0 -0.601981 0.295048 -0.835909 5 6 0 -1.684722 0.423074 -1.730568 6 6 0 -1.959717 1.642200 -2.339014 7 1 0 1.004956 1.686497 1.396821 8 1 0 -1.362544 3.709333 -2.548345 9 1 0 0.555270 3.499461 -0.984961 10 6 0 1.346214 1.345527 0.398589 11 6 0 -0.366368 -1.076349 -0.259561 12 1 0 -2.307238 -0.444164 -1.948008 13 1 0 -2.797893 1.738733 -3.026460 14 1 0 -0.003282 -1.766999 -1.053768 15 16 0 2.040761 -0.328465 0.583829 16 8 0 2.620281 -0.720911 -0.700985 17 8 0 0.554733 -1.101174 0.821617 18 1 0 -1.286636 -1.498880 0.198918 19 1 0 2.160885 2.036864 0.100863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390146 0.000000 3 C 2.434540 1.411641 0.000000 4 C 2.806077 2.426285 1.399755 0.000000 5 C 2.417752 2.789167 2.429669 1.410366 0.000000 6 C 1.404685 2.419684 2.811214 2.432609 1.389999 7 H 4.217313 2.961110 2.134952 3.082768 4.314066 8 H 1.088569 2.155693 3.422686 3.894641 3.401772 9 H 2.151088 1.088689 2.165145 3.410236 3.877841 10 C 3.781070 2.493562 1.492387 2.534356 3.817173 11 C 4.309380 3.839292 2.564308 1.506128 2.479958 12 H 3.405956 3.878594 3.413954 2.165895 1.089454 13 H 2.162281 3.403384 3.899527 3.421224 2.156257 14 H 4.774875 4.406765 3.216252 2.158227 2.842837 15 S 5.168882 4.052878 2.771937 3.064067 4.449772 16 O 5.306683 4.334538 3.219250 3.381324 4.571848 17 O 5.111740 4.292077 2.884053 2.456586 3.721846 18 H 4.823332 4.527816 3.352688 2.181237 2.752325 19 H 4.021397 2.652201 2.158738 3.397778 4.554904 6 7 8 9 10 6 C 0.000000 7 H 4.769455 0.000000 8 H 2.161822 5.026057 0.000000 9 H 3.407057 3.026870 2.483189 0.000000 10 C 4.302519 1.108686 4.648588 2.679409 0.000000 11 C 3.775367 3.501063 5.397559 4.723733 3.038352 12 H 2.150947 5.167032 4.301673 4.967252 4.696513 13 H 1.088320 5.833507 2.484368 4.302510 5.390659 14 H 4.135472 4.352995 5.837085 5.296444 3.690298 15 S 5.332012 2.407056 6.139772 4.395543 1.821801 16 O 5.407755 3.578502 6.237202 4.707064 2.665047 17 O 4.882432 2.881782 6.178476 4.942627 2.606097 18 H 4.093961 4.102802 5.888861 5.456885 3.881034 19 H 4.805009 1.771563 4.714870 2.428209 1.109178 11 12 13 14 15 11 C 0.000000 12 H 2.649055 0.000000 13 H 4.636026 2.483716 0.000000 14 H 1.113371 2.803172 4.898115 0.000000 15 S 2.657989 5.032761 6.381228 2.988179 0.000000 16 O 3.039944 5.090393 6.388607 2.846373 1.463081 17 O 1.420559 4.036504 5.840623 2.066827 1.691716 18 H 1.111589 2.600643 4.813429 1.813315 3.548183 19 H 4.026041 5.506133 5.870137 4.526164 2.417120 16 17 18 19 16 O 0.000000 17 O 2.594110 0.000000 18 H 4.084001 1.984078 0.000000 19 H 2.908492 3.598124 4.939282 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947801 -0.859077 -0.134054 2 6 0 1.714637 -1.444895 0.127920 3 6 0 0.553599 -0.652198 0.255801 4 6 0 0.652599 0.736539 0.111162 5 6 0 1.906584 1.322844 -0.158845 6 6 0 3.045605 0.534917 -0.276731 7 1 0 -0.812389 -1.482555 1.670934 8 1 0 3.840111 -1.475082 -0.230497 9 1 0 1.638492 -2.525792 0.233305 10 6 0 -0.735901 -1.332213 0.575156 11 6 0 -0.524660 1.673237 0.182433 12 1 0 1.979593 2.403120 -0.279602 13 1 0 4.012440 0.990516 -0.481913 14 1 0 -0.750231 2.080507 -0.828924 15 16 0 -2.196777 -0.387587 0.034342 16 8 0 -2.170014 -0.312994 -1.426590 17 8 0 -1.704622 1.083418 0.709492 18 1 0 -0.343659 2.516612 0.883566 19 1 0 -0.780424 -2.344238 0.123382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1396550 0.7425198 0.6220213 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 343.5550331921 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.015759 -0.004813 0.000270 Ang= -1.89 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) = -0.777913032646E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001845797 -0.001478519 -0.000889484 2 6 0.001106996 -0.000903012 0.001147792 3 6 0.001874736 0.001885006 0.001314647 4 6 -0.003669623 -0.002144829 -0.002381842 5 6 0.001681836 -0.000370523 0.001283566 6 6 0.000689046 0.002636666 -0.000316748 7 1 0.000055037 -0.000422860 0.000525648 8 1 0.000225018 0.000124811 0.000036252 9 1 -0.000184434 0.000136132 -0.000089933 10 6 0.000982683 0.002342235 -0.002190345 11 6 -0.003004622 0.000541324 -0.002807305 12 1 -0.000185499 0.000116125 -0.000004836 13 1 -0.000006755 -0.000231461 0.000042539 14 1 0.000318465 -0.000090233 0.000912607 15 16 -0.000319337 0.001144838 0.002131896 16 8 -0.000348181 -0.000488093 -0.000365705 17 8 0.003326827 -0.002800565 0.001756321 18 1 0.000143275 0.000258342 0.000002333 19 1 -0.000839671 -0.000255384 -0.000107402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669623 RMS 0.001413081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003946662 RMS 0.000696640 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 DE= 1.62D-05 DEPred=-1.08D-04 R=-1.50D-01 Trust test=-1.50D-01 RLast= 7.33D-01 DXMaxT set to 4.54D-01 ITU= -1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00460 0.01439 0.01452 0.01683 Eigenvalues --- 0.02075 0.02091 0.02114 0.02117 0.02122 Eigenvalues --- 0.02140 0.04380 0.05076 0.06204 0.06677 Eigenvalues --- 0.07192 0.10154 0.10904 0.11635 0.11981 Eigenvalues --- 0.14040 0.15837 0.15999 0.16000 0.16005 Eigenvalues --- 0.17397 0.20758 0.22001 0.22711 0.23454 Eigenvalues --- 0.23838 0.24413 0.29529 0.31736 0.32605 Eigenvalues --- 0.32900 0.32952 0.33269 0.34776 0.34899 Eigenvalues --- 0.34924 0.34999 0.35115 0.38464 0.41275 Eigenvalues --- 0.41568 0.44333 0.45789 0.47399 0.52976 Eigenvalues --- 0.89439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.07639494D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28486 1.23021 -0.51507 Iteration 1 RMS(Cart)= 0.03956649 RMS(Int)= 0.00133750 Iteration 2 RMS(Cart)= 0.00164085 RMS(Int)= 0.00007171 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00007169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62699 0.00082 -0.00153 0.00274 0.00121 2.62820 R2 2.65447 -0.00177 -0.00205 -0.00148 -0.00353 2.65094 R3 2.05710 0.00005 -0.00023 0.00047 0.00024 2.05734 R4 2.66761 -0.00090 -0.00206 0.00036 -0.00172 2.66589 R5 2.05732 -0.00002 -0.00033 0.00028 -0.00005 2.05728 R6 2.64515 0.00290 0.00045 0.00481 0.00518 2.65033 R7 2.82020 -0.00071 -0.00488 0.00059 -0.00440 2.81580 R8 2.66521 -0.00127 -0.00074 -0.00119 -0.00192 2.66329 R9 2.84617 0.00083 0.00118 -0.00020 0.00100 2.84717 R10 2.62672 0.00118 -0.00103 0.00285 0.00183 2.62855 R11 2.05877 0.00001 -0.00023 0.00029 0.00006 2.05883 R12 2.05663 -0.00004 -0.00022 0.00025 0.00002 2.05665 R13 2.09511 0.00033 -0.00141 0.00123 -0.00019 2.09493 R14 3.44270 0.00075 0.00332 -0.00168 0.00161 3.44432 R15 2.09604 -0.00075 -0.00041 -0.00135 -0.00177 2.09428 R16 2.10397 -0.00049 0.00055 -0.00215 -0.00160 2.10237 R17 2.68447 0.00395 0.00399 0.00355 0.00764 2.69211 R18 2.10060 -0.00022 -0.00007 -0.00036 -0.00043 2.10016 R19 2.76482 0.00031 -0.00087 -0.00006 -0.00093 2.76389 R20 3.19688 0.00038 -0.00443 0.00030 -0.00406 3.19282 A1 2.09336 0.00018 -0.00010 -0.00001 -0.00012 2.09325 A2 2.10061 -0.00034 -0.00018 -0.00104 -0.00122 2.09939 A3 2.08921 0.00016 0.00027 0.00105 0.00133 2.09055 A4 2.10602 0.00020 -0.00027 0.00081 0.00051 2.10653 A5 2.09287 -0.00034 0.00023 -0.00159 -0.00135 2.09152 A6 2.08430 0.00014 0.00004 0.00078 0.00084 2.08513 A7 2.08242 -0.00029 0.00143 -0.00103 0.00047 2.08289 A8 2.06482 -0.00087 0.00207 -0.00280 -0.00061 2.06422 A9 2.13565 0.00117 -0.00337 0.00383 0.00028 2.13593 A10 2.08875 -0.00055 -0.00216 -0.00067 -0.00287 2.08588 A11 2.16139 -0.00084 0.00632 -0.00327 0.00294 2.16433 A12 2.03252 0.00139 -0.00392 0.00407 0.00014 2.03266 A13 2.10502 0.00037 0.00067 0.00129 0.00196 2.10697 A14 2.08635 -0.00001 -0.00001 0.00001 0.00001 2.08635 A15 2.09182 -0.00036 -0.00067 -0.00129 -0.00196 2.08986 A16 2.09079 0.00010 0.00041 -0.00037 0.00005 2.09083 A17 2.09029 0.00019 0.00000 0.00127 0.00127 2.09157 A18 2.10210 -0.00029 -0.00042 -0.00090 -0.00132 2.10078 A19 1.91017 0.00037 0.00201 0.00205 0.00405 1.91422 A20 1.97478 -0.00016 -0.00689 0.00146 -0.00559 1.96919 A21 1.94257 -0.00032 0.00139 -0.00058 0.00085 1.94342 A22 1.88430 -0.00070 0.00345 -0.00539 -0.00195 1.88235 A23 1.85050 0.00013 0.00074 0.00105 0.00174 1.85224 A24 1.89652 0.00068 -0.00009 0.00121 0.00125 1.89777 A25 1.92077 0.00040 0.00144 0.00401 0.00535 1.92612 A26 1.99171 0.00007 0.01762 0.00046 0.01824 2.00995 A27 1.95458 0.00015 -0.00856 0.00074 -0.00779 1.94679 A28 1.89718 -0.00067 -0.01160 -0.00516 -0.01680 1.88038 A29 1.90542 0.00002 0.00041 0.00091 0.00134 1.90676 A30 1.78877 -0.00003 -0.00002 -0.00149 -0.00163 1.78714 A31 1.88408 -0.00036 0.00233 -0.00211 0.00045 1.88453 A32 1.67007 0.00101 0.01019 0.00416 0.01427 1.68433 A33 1.92714 -0.00093 0.00889 -0.00921 -0.00028 1.92686 A34 2.04273 -0.00035 0.03094 -0.00235 0.02886 2.07159 D1 -0.00229 0.00000 -0.00285 0.00287 0.00002 -0.00227 D2 3.13608 0.00000 -0.00302 0.00235 -0.00067 3.13541 D3 3.14030 0.00003 -0.00073 0.00151 0.00078 3.14107 D4 -0.00452 0.00003 -0.00090 0.00100 0.00009 -0.00443 D5 -0.00314 -0.00001 0.00150 -0.00137 0.00012 -0.00302 D6 -3.14147 0.00001 0.00293 -0.00258 0.00035 -3.14112 D7 3.13746 -0.00005 -0.00061 -0.00003 -0.00064 3.13682 D8 -0.00086 -0.00002 0.00083 -0.00123 -0.00041 -0.00127 D9 0.00407 0.00002 0.00079 -0.00080 -0.00001 0.00406 D10 -3.11210 -0.00013 -0.00615 -0.00109 -0.00725 -3.11935 D11 -3.13431 0.00002 0.00095 -0.00029 0.00067 -3.13364 D12 0.03270 -0.00013 -0.00598 -0.00057 -0.00656 0.02614 D13 -0.00046 -0.00002 0.00259 -0.00271 -0.00012 -0.00058 D14 3.10535 -0.00009 0.00578 0.00205 0.00773 3.11308 D15 3.11464 0.00010 0.00990 -0.00252 0.00741 3.12205 D16 -0.06274 0.00003 0.01310 0.00224 0.01527 -0.04747 D17 1.46494 0.00022 0.05490 -0.00917 0.04576 1.51070 D18 -2.71622 -0.00051 0.05614 -0.01362 0.04243 -2.67379 D19 -0.57473 0.00002 0.05203 -0.01138 0.04060 -0.53413 D20 -1.65041 0.00010 0.04767 -0.00938 0.03829 -1.61213 D21 0.45162 -0.00064 0.04891 -0.01383 0.03495 0.48657 D22 2.59310 -0.00010 0.04481 -0.01159 0.03313 2.62623 D23 -0.00498 0.00001 -0.00395 0.00422 0.00026 -0.00471 D24 3.13234 0.00004 -0.00546 0.00680 0.00134 3.13368 D25 -3.11337 0.00012 -0.00701 -0.00006 -0.00708 -3.12045 D26 0.02395 0.00015 -0.00852 0.00253 -0.00600 0.01795 D27 -1.89901 0.00048 -0.10569 0.01357 -0.09209 -1.99110 D28 0.23908 -0.00005 -0.10706 0.01020 -0.09683 0.14225 D29 2.26134 0.00007 -0.10144 0.00911 -0.09223 2.16911 D30 1.20785 0.00037 -0.10260 0.01811 -0.08451 1.12335 D31 -2.93725 -0.00015 -0.10397 0.01473 -0.08925 -3.02649 D32 -0.91498 -0.00004 -0.09835 0.01364 -0.08465 -0.99963 D33 0.00679 0.00001 0.00191 -0.00216 -0.00025 0.00653 D34 -3.13810 -0.00001 0.00047 -0.00094 -0.00048 -3.13858 D35 -3.13052 -0.00002 0.00342 -0.00476 -0.00134 -3.13186 D36 0.00778 -0.00004 0.00198 -0.00354 -0.00157 0.00622 D37 1.12920 -0.00026 -0.00994 0.00295 -0.00699 1.12220 D38 -0.85397 0.00043 -0.02428 0.01178 -0.01253 -0.86650 D39 -3.03730 -0.00037 -0.00952 0.00272 -0.00680 -3.04410 D40 1.26272 0.00032 -0.02386 0.01155 -0.01233 1.25039 D41 -1.03766 -0.00024 -0.00692 0.00178 -0.00513 -1.04279 D42 -3.02083 0.00045 -0.02126 0.01061 -0.01067 -3.03149 D43 -0.87992 0.00073 0.12843 -0.00845 0.12014 -0.75978 D44 1.27101 0.00079 0.13367 -0.00683 0.12694 1.39795 D45 -2.99679 0.00053 0.12949 -0.00862 0.12097 -2.87581 D46 1.12056 -0.00083 -0.06436 -0.00157 -0.06582 1.05474 D47 -0.82660 -0.00065 -0.07404 0.00126 -0.07256 -0.89917 Item Value Threshold Converged? Maximum Force 0.003947 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.185329 0.001800 NO RMS Displacement 0.039687 0.001200 NO Predicted change in Energy=-2.060959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138096 2.752033 -2.075940 2 6 0 -0.075024 2.634559 -1.186919 3 6 0 0.201586 1.404689 -0.553621 4 6 0 -0.605119 0.291682 -0.831884 5 6 0 -1.677310 0.420378 -1.737488 6 6 0 -1.945919 1.638916 -2.352150 7 1 0 0.984664 1.647359 1.418575 8 1 0 -1.345853 3.704512 -2.560588 9 1 0 0.554380 3.497957 -0.978151 10 6 0 1.335869 1.346937 0.410921 11 6 0 -0.383726 -1.077659 -0.243742 12 1 0 -2.299698 -0.445800 -1.959624 13 1 0 -2.777124 1.732490 -3.048434 14 1 0 -0.101353 -1.800321 -1.041074 15 16 0 2.064517 -0.318211 0.546656 16 8 0 2.648551 -0.662360 -0.749352 17 8 0 0.609396 -1.145829 0.775354 18 1 0 -1.290482 -1.447610 0.281662 19 1 0 2.135246 2.064031 0.137104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390785 0.000000 3 C 2.434654 1.410730 0.000000 4 C 2.808036 2.428193 1.402493 0.000000 5 C 2.417006 2.788019 2.429127 1.409352 0.000000 6 C 1.402819 2.418536 2.810933 2.433925 1.390969 7 H 4.235334 2.980957 2.135804 3.070804 4.307241 8 H 1.088697 2.155637 3.422232 3.896731 3.401896 9 H 2.150818 1.088664 2.164824 3.412629 3.876665 10 C 3.778793 2.490318 1.490059 2.534869 3.814895 11 C 4.311910 3.842583 2.569176 1.506659 2.479667 12 H 3.404260 3.877481 3.414319 2.165012 1.089484 13 H 2.161395 3.402986 3.899264 3.421494 2.156341 14 H 4.782229 4.437356 3.255990 2.161948 2.810718 15 S 5.153751 4.037545 2.765774 3.065828 4.445683 16 O 5.268455 4.298721 3.209149 3.391663 4.567473 17 O 5.135849 4.313964 2.904759 2.474814 3.741177 18 H 4.818559 4.505349 3.325593 2.175969 2.777765 19 H 4.010695 2.638907 2.156588 3.404374 4.555357 6 7 8 9 10 6 C 0.000000 7 H 4.775642 0.000000 8 H 2.161068 5.049448 0.000000 9 H 3.405203 3.058456 2.481463 0.000000 10 C 4.299994 1.108587 4.645391 2.677151 0.000000 11 C 3.776984 3.472969 5.400243 4.728177 3.043724 12 H 2.150645 5.155636 4.300706 4.966113 4.695822 13 H 1.088333 5.840588 2.485036 4.301380 5.388182 14 H 4.117000 4.372163 5.844732 5.339073 3.752217 15 S 5.321374 2.406199 6.121102 4.378207 1.822655 16 O 5.382749 3.578160 6.189136 4.663276 2.665828 17 O 4.905683 2.890755 6.203009 4.964127 2.621919 18 H 4.110134 4.005957 5.884370 5.426719 3.837176 19 H 4.799272 1.771898 4.699656 2.408126 1.108244 11 12 13 14 15 11 C 0.000000 12 H 2.648480 0.000000 13 H 4.635902 2.481610 0.000000 14 H 1.112525 2.740653 4.865182 0.000000 15 S 2.682421 5.034292 6.369579 3.067333 0.000000 16 O 3.102066 5.098708 6.360741 2.990322 1.462590 17 O 1.424604 4.053761 5.862985 2.057410 1.689566 18 H 1.111359 2.654337 4.838665 1.813301 3.549899 19 H 4.044809 5.510377 5.864209 4.617759 2.418226 16 17 18 19 16 O 0.000000 17 O 2.591645 0.000000 18 H 4.146756 1.986036 0.000000 19 H 2.912472 3.610926 4.907966 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.937863 -0.868161 -0.138925 2 6 0 1.704540 -1.443877 0.146991 3 6 0 0.550593 -0.643866 0.283177 4 6 0 0.654690 0.745492 0.122440 5 6 0 1.908397 1.318405 -0.171267 6 6 0 3.041670 0.521804 -0.297422 7 1 0 -0.828580 -1.418585 1.718222 8 1 0 3.824223 -1.491841 -0.242132 9 1 0 1.624760 -2.523295 0.263956 10 6 0 -0.737317 -1.314108 0.618349 11 6 0 -0.512912 1.693704 0.209736 12 1 0 1.988397 2.396865 -0.303552 13 1 0 4.007477 0.970623 -0.521579 14 1 0 -0.701015 2.168083 -0.778846 15 16 0 -2.191166 -0.390456 0.022315 16 8 0 -2.142935 -0.367011 -1.439292 17 8 0 -1.735404 1.110191 0.650783 18 1 0 -0.339143 2.486185 0.969274 19 1 0 -0.775902 -2.342546 0.207214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1166824 0.7444816 0.6227192 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 343.3323835179 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006776 0.001456 0.000263 Ang= 0.79 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) = -0.779480868873E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001340684 -0.000664917 -0.000764617 2 6 0.000902409 -0.000855906 0.000958798 3 6 0.000415292 0.000572319 0.000088871 4 6 -0.001469341 -0.001075820 -0.000869358 5 6 0.001304916 -0.000622239 0.001223899 6 6 0.000257417 0.001637331 -0.000310234 7 1 0.000034840 -0.000226989 0.000454467 8 1 0.000180793 0.000122262 0.000036334 9 1 -0.000122403 0.000154748 -0.000046527 10 6 0.000618319 0.000917786 -0.001013256 11 6 -0.000741907 0.000981863 -0.001574455 12 1 -0.000173352 0.000017976 -0.000067617 13 1 -0.000036151 -0.000226748 0.000010648 14 1 0.000277192 0.000181476 0.000423774 15 16 -0.001239998 -0.000672659 0.000755528 16 8 -0.000138760 0.000070693 -0.000232010 17 8 0.001580692 -0.000204170 0.000742459 18 1 0.000087632 0.000005335 0.000184604 19 1 -0.000396908 -0.000112340 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637331 RMS 0.000715926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083910 RMS 0.000313999 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.57D-04 DEPred=-2.06D-04 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 7.6368D-01 1.0210D+00 Trust test= 7.61D-01 RLast= 3.40D-01 DXMaxT set to 7.64D-01 ITU= 1 -1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00731 0.01374 0.01468 0.01691 Eigenvalues --- 0.02053 0.02091 0.02106 0.02116 0.02118 Eigenvalues --- 0.02140 0.04346 0.05501 0.06394 0.06575 Eigenvalues --- 0.06884 0.09258 0.10351 0.11117 0.11882 Eigenvalues --- 0.14151 0.15643 0.15987 0.16000 0.16007 Eigenvalues --- 0.17057 0.20264 0.21428 0.22015 0.22919 Eigenvalues --- 0.23798 0.24463 0.27973 0.32087 0.32379 Eigenvalues --- 0.32853 0.33009 0.33540 0.34444 0.34890 Eigenvalues --- 0.34926 0.34999 0.35111 0.38773 0.39688 Eigenvalues --- 0.41618 0.43301 0.45634 0.45900 0.53669 Eigenvalues --- 0.89405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.44490073D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70968 -0.03398 -0.98762 0.31192 Iteration 1 RMS(Cart)= 0.03248282 RMS(Int)= 0.00069928 Iteration 2 RMS(Cart)= 0.00084134 RMS(Int)= 0.00018862 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62820 0.00088 0.00177 0.00105 0.00288 2.63108 R2 2.65094 -0.00089 -0.00059 -0.00283 -0.00334 2.64761 R3 2.05734 0.00006 0.00034 -0.00007 0.00027 2.05761 R4 2.66589 -0.00064 0.00093 -0.00279 -0.00189 2.66400 R5 2.05728 0.00004 0.00023 -0.00010 0.00013 2.05741 R6 2.65033 0.00056 0.00309 -0.00020 0.00278 2.65311 R7 2.81580 -0.00017 0.00141 -0.00099 0.00053 2.81634 R8 2.66329 -0.00108 -0.00042 -0.00369 -0.00417 2.65912 R9 2.84717 -0.00064 0.00037 -0.00260 -0.00236 2.84481 R10 2.62855 0.00087 0.00184 0.00095 0.00283 2.63138 R11 2.05883 0.00010 0.00019 0.00017 0.00036 2.05918 R12 2.05665 0.00000 0.00020 -0.00022 -0.00002 2.05663 R13 2.09493 0.00034 0.00116 0.00115 0.00230 2.09723 R14 3.44432 0.00018 -0.00268 0.00181 -0.00077 3.44355 R15 2.09428 -0.00036 -0.00047 -0.00066 -0.00113 2.09314 R16 2.10237 -0.00035 -0.00141 -0.00057 -0.00198 2.10038 R17 2.69211 0.00101 0.00105 0.00282 0.00375 2.69586 R18 2.10016 0.00001 -0.00040 0.00016 -0.00024 2.09992 R19 2.76389 0.00013 0.00031 0.00083 0.00113 2.76503 R20 3.19282 -0.00104 0.00446 -0.00232 0.00217 3.19499 A1 2.09325 -0.00010 0.00000 -0.00043 -0.00040 2.09285 A2 2.09939 -0.00017 -0.00048 -0.00137 -0.00187 2.09752 A3 2.09055 0.00026 0.00049 0.00180 0.00227 2.09282 A4 2.10653 0.00010 0.00077 0.00072 0.00140 2.10793 A5 2.09152 -0.00024 -0.00112 -0.00163 -0.00270 2.08882 A6 2.08513 0.00014 0.00035 0.00091 0.00130 2.08644 A7 2.08289 -0.00010 -0.00114 -0.00056 -0.00168 2.08121 A8 2.06422 -0.00017 -0.00369 -0.00186 -0.00519 2.05903 A9 2.13593 0.00026 0.00479 0.00242 0.00683 2.14276 A10 2.08588 0.00000 -0.00012 0.00012 0.00015 2.08603 A11 2.16433 -0.00034 -0.00302 -0.00061 -0.00424 2.16009 A12 2.03266 0.00034 0.00305 0.00044 0.00401 2.03667 A13 2.10697 0.00021 0.00086 0.00084 0.00156 2.10854 A14 2.08635 0.00005 -0.00028 0.00065 0.00044 2.08679 A15 2.08986 -0.00026 -0.00057 -0.00149 -0.00200 2.08785 A16 2.09083 -0.00012 -0.00035 -0.00069 -0.00102 2.08981 A17 2.09157 0.00029 0.00066 0.00209 0.00274 2.09431 A18 2.10078 -0.00018 -0.00031 -0.00141 -0.00172 2.09906 A19 1.91422 0.00035 -0.00030 -0.00007 -0.00020 1.91402 A20 1.96919 -0.00025 0.00600 0.00159 0.00721 1.97640 A21 1.94342 -0.00014 -0.00170 -0.00183 -0.00346 1.93997 A22 1.88235 -0.00039 -0.00459 -0.00263 -0.00714 1.87521 A23 1.85224 0.00003 0.00018 0.00072 0.00087 1.85311 A24 1.89777 0.00041 -0.00007 0.00214 0.00221 1.89998 A25 1.92612 0.00008 0.00252 -0.00100 0.00174 1.92786 A26 2.00995 0.00043 -0.00437 0.00028 -0.00504 2.00491 A27 1.94679 0.00004 0.00186 0.00167 0.00375 1.95054 A28 1.88038 -0.00040 0.00138 -0.00098 0.00070 1.88108 A29 1.90676 0.00012 0.00015 0.00168 0.00175 1.90851 A30 1.78714 -0.00031 -0.00174 -0.00161 -0.00304 1.78411 A31 1.88453 -0.00042 -0.00027 -0.00067 -0.00112 1.88341 A32 1.68433 0.00045 0.00197 0.00322 0.00475 1.68908 A33 1.92686 -0.00016 -0.01164 -0.00120 -0.01270 1.91416 A34 2.07159 -0.00045 -0.01031 -0.00471 -0.01571 2.05587 D1 -0.00227 0.00000 0.00263 -0.00024 0.00238 0.00011 D2 3.13541 0.00001 0.00227 0.00055 0.00283 3.13824 D3 3.14107 0.00002 0.00116 0.00218 0.00333 -3.13878 D4 -0.00443 0.00004 0.00081 0.00297 0.00378 -0.00065 D5 -0.00302 0.00001 -0.00128 0.00123 -0.00006 -0.00308 D6 -3.14112 0.00002 -0.00241 0.00204 -0.00037 -3.14149 D7 3.13682 -0.00002 0.00018 -0.00118 -0.00101 3.13581 D8 -0.00127 -0.00001 -0.00095 -0.00037 -0.00132 -0.00259 D9 0.00406 0.00000 -0.00081 -0.00112 -0.00191 0.00215 D10 -3.11935 -0.00006 0.00137 -0.00121 0.00016 -3.11919 D11 -3.13364 -0.00002 -0.00045 -0.00190 -0.00234 -3.13598 D12 0.02614 -0.00007 0.00173 -0.00199 -0.00027 0.02586 D13 -0.00058 0.00001 -0.00233 0.00149 -0.00085 -0.00143 D14 3.11308 -0.00002 -0.00326 -0.00064 -0.00388 3.10920 D15 3.12205 0.00006 -0.00470 0.00154 -0.00316 3.11889 D16 -0.04747 0.00003 -0.00562 -0.00060 -0.00619 -0.05367 D17 1.51070 0.00014 -0.03035 -0.01143 -0.04177 1.46892 D18 -2.67379 -0.00027 -0.03243 -0.01376 -0.04623 -2.72003 D19 -0.53413 -0.00003 -0.02942 -0.01116 -0.04064 -0.57478 D20 -1.61213 0.00009 -0.02804 -0.01148 -0.03953 -1.65165 D21 0.48657 -0.00033 -0.03012 -0.01382 -0.04399 0.44258 D22 2.62623 -0.00008 -0.02711 -0.01122 -0.03839 2.58783 D23 -0.00471 0.00000 0.00370 -0.00053 0.00317 -0.00154 D24 3.13368 0.00001 0.00565 -0.00134 0.00430 3.13798 D25 -3.12045 0.00003 0.00460 0.00147 0.00612 -3.11433 D26 0.01795 0.00005 0.00655 0.00065 0.00725 0.02520 D27 -1.99110 0.00022 0.04885 0.01789 0.06686 -1.92424 D28 0.14225 0.00008 0.04947 0.01600 0.06546 0.20771 D29 2.16911 -0.00001 0.04567 0.01530 0.06084 2.22995 D30 1.12335 0.00019 0.04793 0.01581 0.06386 1.18720 D31 -3.02649 0.00004 0.04855 0.01392 0.06246 -2.96404 D32 -0.99963 -0.00004 0.04474 0.01322 0.05784 -0.94179 D33 0.00653 0.00000 -0.00189 -0.00084 -0.00272 0.00381 D34 -3.13858 -0.00001 -0.00075 -0.00165 -0.00240 -3.14098 D35 -3.13186 -0.00002 -0.00385 -0.00003 -0.00385 -3.13571 D36 0.00622 -0.00003 -0.00270 -0.00084 -0.00353 0.00269 D37 1.12220 -0.00010 0.01163 0.01077 0.02237 1.14458 D38 -0.86650 0.00000 0.02352 0.01095 0.03454 -0.83196 D39 -3.04410 -0.00009 0.01196 0.00989 0.02173 -3.02236 D40 1.25039 0.00001 0.02386 0.01006 0.03390 1.28428 D41 -1.04279 -0.00005 0.00974 0.01045 0.02016 -1.02264 D42 -3.03149 0.00005 0.02164 0.01063 0.03232 -2.99917 D43 -0.75978 0.00004 -0.05053 -0.01466 -0.06511 -0.82489 D44 1.39795 0.00013 -0.04918 -0.01653 -0.06580 1.33216 D45 -2.87581 -0.00003 -0.04927 -0.01577 -0.06494 -2.94076 D46 1.05474 -0.00017 0.01611 0.00136 0.01698 1.07172 D47 -0.89917 0.00013 0.01880 0.00099 0.01958 -0.87959 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.135032 0.001800 NO RMS Displacement 0.032459 0.001200 NO Predicted change in Energy=-3.831001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148807 2.756222 -2.068420 2 6 0 -0.079085 2.634548 -1.185576 3 6 0 0.203887 1.403012 -0.560607 4 6 0 -0.605868 0.290445 -0.839192 5 6 0 -1.683932 0.424085 -1.733610 6 6 0 -1.957604 1.645707 -2.343286 7 1 0 1.009929 1.688667 1.397630 8 1 0 -1.356990 3.711458 -2.547747 9 1 0 0.548883 3.499153 -0.977114 10 6 0 1.345934 1.350388 0.395466 11 6 0 -0.372368 -1.079960 -0.261504 12 1 0 -2.310816 -0.439799 -1.952945 13 1 0 -2.794068 1.739250 -3.033232 14 1 0 -0.029898 -1.781777 -1.052417 15 16 0 2.044971 -0.321251 0.589246 16 8 0 2.639112 -0.711590 -0.689643 17 8 0 0.575039 -1.128538 0.803960 18 1 0 -1.288259 -1.485778 0.219426 19 1 0 2.154442 2.043507 0.090872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392308 0.000000 3 C 2.436075 1.409730 0.000000 4 C 2.808174 2.427406 1.403966 0.000000 5 C 2.416055 2.786040 2.428600 1.407148 0.000000 6 C 1.401053 2.418043 2.812275 2.434384 1.392466 7 H 4.220583 2.958648 2.136819 3.093412 4.319806 8 H 1.088839 2.155989 3.422570 3.897009 3.402430 9 H 2.150592 1.088735 2.164788 3.412958 3.874764 10 C 3.777676 2.485848 1.490341 2.541140 3.817210 11 C 4.310927 3.838944 2.566453 1.505408 2.479808 12 H 3.402668 3.875704 3.414424 2.163458 1.089673 13 H 2.161476 3.403898 3.900599 3.420683 2.156636 14 H 4.783060 4.418606 3.231009 2.161321 2.840015 15 S 5.170517 4.049488 2.772154 3.072711 4.455997 16 O 5.317432 4.339491 3.227772 3.399461 4.590026 17 O 5.129676 4.306617 2.899749 2.471437 3.735352 18 H 4.821644 4.518098 3.343660 2.177452 2.760160 19 H 4.010232 2.639563 2.153909 3.399641 4.548008 6 7 8 9 10 6 C 0.000000 7 H 4.775202 0.000000 8 H 2.160988 5.025932 0.000000 9 H 3.403552 3.021561 2.478773 0.000000 10 C 4.301318 1.109804 4.641439 2.671414 0.000000 11 C 3.778366 3.511235 5.399451 4.725365 3.048075 12 H 2.150920 5.175333 4.300756 4.964420 4.700173 13 H 1.088324 5.839991 2.488070 4.301186 5.389509 14 H 4.138846 4.373552 5.845753 5.313086 3.714800 15 S 5.337535 2.400951 6.138144 4.391725 1.822246 16 O 5.424130 3.573819 6.243776 4.709783 2.664868 17 O 4.900600 2.911738 6.196147 4.958673 2.627969 18 H 4.101428 4.092302 5.888398 5.445763 3.874765 19 H 4.795028 1.772974 4.698354 2.416054 1.107644 11 12 13 14 15 11 C 0.000000 12 H 2.651105 0.000000 13 H 4.636276 2.479679 0.000000 14 H 1.111475 2.795433 4.895090 0.000000 15 S 2.672629 5.044767 6.386260 3.022131 0.000000 16 O 3.063986 5.115818 6.404567 2.898364 1.463190 17 O 1.426588 4.050068 5.856547 2.058836 1.690714 18 H 1.111232 2.618948 4.821623 1.813469 3.550114 19 H 4.032987 5.502956 5.860064 4.550961 2.419182 16 17 18 19 16 O 0.000000 17 O 2.581683 0.000000 18 H 4.104877 1.985241 0.000000 19 H 2.904250 3.614537 4.931994 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949264 -0.861684 -0.135019 2 6 0 1.712665 -1.443105 0.131996 3 6 0 0.554705 -0.649196 0.259184 4 6 0 0.657958 0.743090 0.110866 5 6 0 1.912372 1.320417 -0.159699 6 6 0 3.051114 0.528114 -0.280050 7 1 0 -0.814236 -1.486234 1.670340 8 1 0 3.836973 -1.484388 -0.233929 9 1 0 1.637292 -2.523757 0.240870 10 6 0 -0.731087 -1.333748 0.574210 11 6 0 -0.516466 1.681882 0.186041 12 1 0 1.992746 2.400629 -0.278305 13 1 0 4.017024 0.984027 -0.488879 14 1 0 -0.735286 2.111309 -0.815501 15 16 0 -2.196806 -0.391377 0.041120 16 8 0 -2.182543 -0.325882 -1.420534 17 8 0 -1.720074 1.098625 0.682320 18 1 0 -0.338979 2.506522 0.909439 19 1 0 -0.768858 -2.342634 0.118581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1364179 0.7408018 0.6193801 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 343.2939203672 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005110 -0.001609 -0.000036 Ang= -0.61 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) = -0.779939522229E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502328 -0.000231442 -0.000385547 2 6 0.000360823 -0.000412416 0.000416105 3 6 0.000065199 0.000692926 -0.000074904 4 6 -0.000156348 -0.000100955 -0.000104430 5 6 0.000297567 -0.000448728 0.000393397 6 6 0.000076497 0.000712794 -0.000143714 7 1 0.000009444 0.000008608 -0.000056929 8 1 0.000086008 0.000037014 0.000087960 9 1 -0.000064446 0.000091812 -0.000035812 10 6 -0.000020932 0.000098549 -0.000127014 11 6 -0.000384053 0.000080927 -0.000009051 12 1 -0.000102324 -0.000001857 -0.000130300 13 1 -0.000015000 -0.000123992 0.000033724 14 1 0.000112749 -0.000147051 -0.000163316 15 16 -0.000942801 -0.000639452 0.000511182 16 8 0.000284549 0.000094550 -0.000337933 17 8 0.000852365 0.000340357 0.000129928 18 1 0.000024591 0.000010458 0.000034381 19 1 0.000018440 -0.000062103 -0.000037727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942801 RMS 0.000307568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722626 RMS 0.000134835 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -4.59D-05 DEPred=-3.83D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.2844D+00 6.9476D-01 Trust test= 1.20D+00 RLast= 2.32D-01 DXMaxT set to 7.64D-01 ITU= 1 1 -1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00695 0.01410 0.01458 0.01689 Eigenvalues --- 0.02060 0.02100 0.02111 0.02117 0.02120 Eigenvalues --- 0.02144 0.04390 0.05506 0.06458 0.06798 Eigenvalues --- 0.07041 0.09745 0.10635 0.11035 0.11862 Eigenvalues --- 0.14325 0.14964 0.16000 0.16001 0.16009 Eigenvalues --- 0.17363 0.20988 0.21474 0.22014 0.22990 Eigenvalues --- 0.23990 0.24498 0.26985 0.32151 0.32739 Eigenvalues --- 0.32903 0.33033 0.33584 0.34489 0.34902 Eigenvalues --- 0.34933 0.34996 0.35119 0.38813 0.39298 Eigenvalues --- 0.41595 0.43385 0.45550 0.45919 0.52642 Eigenvalues --- 0.89380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.90068310D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22955 -0.28976 -0.05536 0.13040 -0.01483 Iteration 1 RMS(Cart)= 0.00272322 RMS(Int)= 0.00006954 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00006936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63108 0.00036 0.00055 0.00093 0.00146 2.63254 R2 2.64761 -0.00028 -0.00088 -0.00047 -0.00138 2.64622 R3 2.05761 -0.00002 0.00003 -0.00005 -0.00002 2.05759 R4 2.66400 -0.00032 -0.00074 -0.00044 -0.00117 2.66283 R5 2.05741 0.00003 0.00000 0.00013 0.00013 2.05754 R6 2.65311 0.00026 0.00046 0.00102 0.00154 2.65465 R7 2.81634 -0.00004 -0.00037 0.00022 -0.00018 2.81615 R8 2.65912 -0.00015 -0.00106 0.00001 -0.00102 2.65810 R9 2.84481 0.00006 -0.00071 0.00043 -0.00023 2.84458 R10 2.63138 0.00040 0.00054 0.00108 0.00161 2.63299 R11 2.05918 0.00009 0.00007 0.00030 0.00037 2.05955 R12 2.05663 -0.00002 -0.00003 -0.00003 -0.00006 2.05657 R13 2.09723 -0.00005 0.00033 -0.00018 0.00015 2.09738 R14 3.44355 0.00018 0.00053 0.00073 0.00122 3.44477 R15 2.09314 -0.00002 -0.00037 -0.00004 -0.00041 2.09273 R16 2.10038 0.00024 -0.00037 0.00089 0.00052 2.10091 R17 2.69586 0.00025 0.00128 0.00032 0.00164 2.69750 R18 2.09992 -0.00001 0.00002 -0.00010 -0.00008 2.09984 R19 2.76503 0.00039 0.00012 0.00050 0.00062 2.76565 R20 3.19499 -0.00072 -0.00121 -0.00195 -0.00319 3.19180 A1 2.09285 0.00000 -0.00010 0.00003 -0.00008 2.09276 A2 2.09752 -0.00013 -0.00047 -0.00083 -0.00129 2.09622 A3 2.09282 0.00013 0.00056 0.00081 0.00138 2.09420 A4 2.10793 0.00002 0.00019 0.00017 0.00040 2.10832 A5 2.08882 -0.00012 -0.00052 -0.00085 -0.00139 2.08743 A6 2.08644 0.00010 0.00034 0.00068 0.00100 2.08744 A7 2.08121 0.00002 -0.00014 -0.00010 -0.00025 2.08096 A8 2.05903 0.00018 -0.00031 0.00038 -0.00008 2.05895 A9 2.14276 -0.00020 0.00045 -0.00028 0.00034 2.14310 A10 2.08603 0.00000 -0.00009 -0.00002 -0.00017 2.08586 A11 2.16009 0.00004 -0.00047 0.00033 0.00012 2.16021 A12 2.03667 -0.00004 0.00057 -0.00032 0.00006 2.03673 A13 2.10854 -0.00002 0.00031 -0.00004 0.00032 2.10885 A14 2.08679 0.00015 0.00021 0.00096 0.00115 2.08794 A15 2.08785 -0.00013 -0.00052 -0.00092 -0.00147 2.08639 A16 2.08981 -0.00002 -0.00017 -0.00003 -0.00021 2.08960 A17 2.09431 0.00014 0.00065 0.00084 0.00150 2.09581 A18 2.09906 -0.00012 -0.00048 -0.00081 -0.00129 2.09777 A19 1.91402 -0.00006 0.00053 -0.00037 0.00011 1.91413 A20 1.97640 0.00008 -0.00047 0.00127 0.00093 1.97733 A21 1.93997 0.00001 -0.00023 -0.00004 -0.00030 1.93966 A22 1.87521 -0.00004 -0.00098 0.00006 -0.00094 1.87427 A23 1.85311 0.00003 0.00035 -0.00002 0.00036 1.85347 A24 1.89998 -0.00003 0.00083 -0.00097 -0.00021 1.89977 A25 1.92786 0.00000 0.00028 0.00045 0.00066 1.92853 A26 2.00491 0.00000 0.00085 -0.00079 0.00040 2.00532 A27 1.95054 0.00003 0.00022 0.00027 0.00040 1.95095 A28 1.88108 -0.00005 -0.00162 0.00030 -0.00143 1.87965 A29 1.90851 0.00002 0.00055 0.00027 0.00083 1.90934 A30 1.78411 0.00000 -0.00037 -0.00052 -0.00100 1.78310 A31 1.88341 -0.00024 -0.00054 -0.00099 -0.00149 1.88192 A32 1.68908 0.00011 0.00130 0.00101 0.00247 1.69155 A33 1.91416 0.00018 -0.00027 0.00118 0.00086 1.91502 A34 2.05587 0.00005 0.00026 0.00040 0.00090 2.05678 D1 0.00011 0.00000 0.00011 0.00008 0.00020 0.00031 D2 3.13824 0.00003 0.00024 0.00102 0.00126 3.13949 D3 -3.13878 -0.00002 0.00063 -0.00114 -0.00051 -3.13929 D4 -0.00065 0.00001 0.00076 -0.00021 0.00055 -0.00010 D5 -0.00308 -0.00001 0.00020 -0.00015 0.00006 -0.00302 D6 -3.14149 0.00000 0.00032 -0.00037 -0.00005 -3.14154 D7 3.13581 0.00001 -0.00032 0.00107 0.00076 3.13657 D8 -0.00259 0.00002 -0.00019 0.00084 0.00065 -0.00194 D9 0.00215 0.00001 -0.00029 -0.00031 -0.00061 0.00154 D10 -3.11919 0.00002 -0.00080 -0.00021 -0.00101 -3.12020 D11 -3.13598 -0.00002 -0.00041 -0.00124 -0.00166 -3.13764 D12 0.02586 -0.00001 -0.00092 -0.00114 -0.00206 0.02380 D13 -0.00143 0.00000 0.00015 0.00059 0.00076 -0.00068 D14 3.10920 -0.00002 0.00086 0.00009 0.00097 3.11017 D15 3.11889 -0.00001 0.00066 0.00050 0.00117 3.12006 D16 -0.05367 -0.00003 0.00137 0.00000 0.00138 -0.05228 D17 1.46892 -0.00005 0.00082 -0.00539 -0.00457 1.46435 D18 -2.72003 -0.00008 -0.00038 -0.00474 -0.00507 -2.72510 D19 -0.57478 -0.00005 0.00019 -0.00511 -0.00489 -0.57967 D20 -1.65165 -0.00004 0.00031 -0.00529 -0.00498 -1.65663 D21 0.44258 -0.00007 -0.00089 -0.00464 -0.00548 0.43710 D22 2.58783 -0.00004 -0.00032 -0.00501 -0.00530 2.58253 D23 -0.00154 0.00000 0.00016 -0.00067 -0.00051 -0.00205 D24 3.13798 -0.00002 0.00020 -0.00072 -0.00051 3.13747 D25 -3.11433 0.00001 -0.00047 -0.00021 -0.00071 -3.11503 D26 0.02520 0.00000 -0.00043 -0.00026 -0.00071 0.02449 D27 -1.92424 0.00002 -0.00180 0.00373 0.00188 -1.92236 D28 0.20771 -0.00004 -0.00311 0.00389 0.00080 0.20850 D29 2.22995 -0.00002 -0.00285 0.00288 0.00006 2.23002 D30 1.18720 0.00000 -0.00113 0.00324 0.00208 1.18928 D31 -2.96404 -0.00006 -0.00244 0.00341 0.00100 -2.96304 D32 -0.94179 -0.00004 -0.00218 0.00239 0.00026 -0.94153 D33 0.00381 0.00001 -0.00034 0.00044 0.00010 0.00391 D34 -3.14098 0.00000 -0.00046 0.00067 0.00022 -3.14076 D35 -3.13571 0.00002 -0.00038 0.00049 0.00010 -3.13561 D36 0.00269 0.00002 -0.00050 0.00072 0.00022 0.00290 D37 1.14458 0.00015 0.00113 0.00586 0.00700 1.15158 D38 -0.83196 -0.00003 0.00105 0.00443 0.00547 -0.82649 D39 -3.02236 0.00010 0.00081 0.00623 0.00707 -3.01529 D40 1.28428 -0.00007 0.00073 0.00480 0.00554 1.28983 D41 -1.02264 0.00010 0.00114 0.00575 0.00690 -1.01574 D42 -2.99917 -0.00008 0.00106 0.00432 0.00537 -2.99381 D43 -0.82489 0.00003 0.00423 -0.00329 0.00088 -0.82400 D44 1.33216 0.00000 0.00393 -0.00302 0.00093 1.33308 D45 -2.94076 0.00000 0.00374 -0.00285 0.00085 -2.93991 D46 1.07172 -0.00008 -0.00333 -0.00071 -0.00389 1.06782 D47 -0.87959 0.00009 -0.00323 -0.00039 -0.00357 -0.88316 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.012863 0.001800 NO RMS Displacement 0.002724 0.001200 NO Predicted change in Energy=-4.975979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150286 2.756689 -2.067969 2 6 0 -0.079833 2.634551 -1.184855 3 6 0 0.203998 1.403325 -0.561067 4 6 0 -0.606149 0.290120 -0.840075 5 6 0 -1.683816 0.424101 -1.734072 6 6 0 -1.958328 1.646684 -2.343387 7 1 0 1.013278 1.692871 1.395325 8 1 0 -1.358085 3.712975 -2.545347 9 1 0 0.546410 3.500352 -0.975816 10 6 0 1.347038 1.350639 0.393664 11 6 0 -0.372804 -1.080317 -0.262719 12 1 0 -2.311256 -0.439243 -1.954906 13 1 0 -2.795285 1.738888 -3.032866 14 1 0 -0.028288 -1.782208 -1.053068 15 16 0 2.042789 -0.322363 0.593496 16 8 0 2.642677 -0.713510 -0.682836 17 8 0 0.574207 -1.129625 0.804226 18 1 0 -1.288532 -1.486589 0.218035 19 1 0 2.156770 2.040412 0.085544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393082 0.000000 3 C 2.436479 1.409109 0.000000 4 C 2.808517 2.427393 1.404781 0.000000 5 C 2.416011 2.785765 2.428716 1.406608 0.000000 6 C 1.400321 2.418020 2.812746 2.434871 1.393316 7 H 4.219849 2.956177 2.136877 3.096332 4.321715 8 H 1.088831 2.155891 3.422273 3.897344 3.403080 9 H 2.150490 1.088802 2.164898 3.413562 3.874555 10 C 3.777994 2.485179 1.490245 2.541998 3.817304 11 C 4.311150 3.838803 2.567136 1.505287 2.479295 12 H 3.402148 3.875620 3.415310 2.163841 1.089867 13 H 2.161705 3.404562 3.901037 3.420464 2.156593 14 H 4.784401 4.419025 3.231663 2.161905 2.841186 15 S 5.172976 4.051098 2.773476 3.073620 4.456721 16 O 5.324231 4.344375 3.231559 3.403950 4.595411 17 O 5.130966 4.307346 2.901192 2.472376 3.735731 18 H 4.821860 4.518057 3.344585 2.177599 2.760019 19 H 4.010896 2.639944 2.153440 3.399120 4.546819 6 7 8 9 10 6 C 0.000000 7 H 4.776039 0.000000 8 H 2.161166 5.023254 0.000000 9 H 3.402947 3.017824 2.477042 0.000000 10 C 4.301690 1.109884 4.640701 2.671656 0.000000 11 C 3.778836 3.515808 5.399705 4.726097 3.049302 12 H 2.150945 5.179043 4.300937 4.964401 4.701337 13 H 1.088292 5.840903 2.490028 4.301295 5.389869 14 H 4.140928 4.376718 5.847418 5.314291 3.714739 15 S 5.339604 2.400831 6.140214 4.394888 1.822893 16 O 5.431132 3.572725 6.250505 4.715591 2.664253 17 O 4.901948 2.916962 6.197109 4.960444 2.630121 18 H 4.102061 4.097964 5.888682 5.446271 3.876459 19 H 4.794660 1.773100 4.698219 2.418919 1.107425 11 12 13 14 15 11 C 0.000000 12 H 2.651805 0.000000 13 H 4.635736 2.478010 0.000000 14 H 1.111752 2.798001 4.896324 0.000000 15 S 2.672581 5.046357 6.387975 3.021867 0.000000 16 O 3.066623 5.121996 6.411578 2.900560 1.463518 17 O 1.427457 4.051584 5.857057 2.058738 1.689027 18 H 1.111188 2.620033 4.821034 1.814196 3.548815 19 H 4.032243 5.502307 5.859885 4.547895 2.419445 16 17 18 19 16 O 0.000000 17 O 2.581293 0.000000 18 H 4.106534 1.985155 0.000000 19 H 2.900103 3.615265 4.932281 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950977 -0.861171 -0.134425 2 6 0 1.713499 -1.442936 0.131804 3 6 0 0.555558 -0.649898 0.257700 4 6 0 0.658807 0.743241 0.109678 5 6 0 1.912918 1.320316 -0.160022 6 6 0 3.052708 0.527893 -0.279506 7 1 0 -0.812904 -1.492639 1.666012 8 1 0 3.838126 -1.484930 -0.231601 9 1 0 1.639777 -2.523663 0.241721 10 6 0 -0.730285 -1.335185 0.570464 11 6 0 -0.515508 1.681986 0.184722 12 1 0 1.994591 2.400580 -0.279059 13 1 0 4.018011 0.985365 -0.487568 14 1 0 -0.735840 2.110664 -0.817117 15 16 0 -2.197433 -0.390199 0.043761 16 8 0 -2.188431 -0.326903 -1.418360 17 8 0 -1.720020 1.099068 0.681704 18 1 0 -0.338592 2.506618 0.908200 19 1 0 -0.768681 -2.341608 0.109997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1377082 0.7401228 0.6187161 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 343.2459195983 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000195 0.000026 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780014757167E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159971 -0.000102256 -0.000086999 2 6 0.000045884 -0.000187594 0.000176310 3 6 -0.000099855 0.000290192 -0.000139519 4 6 0.000098644 0.000111085 -0.000002781 5 6 0.000084515 -0.000155796 0.000141989 6 6 0.000083923 0.000172503 0.000008774 7 1 0.000021518 0.000035600 -0.000112773 8 1 0.000035025 -0.000003012 0.000029830 9 1 -0.000006594 0.000012796 -0.000032346 10 6 -0.000171311 -0.000184300 0.000089076 11 6 -0.000006530 -0.000069640 0.000247434 12 1 0.000002364 0.000032098 -0.000045345 13 1 0.000005996 -0.000041803 0.000016690 14 1 -0.000005398 -0.000030999 -0.000093872 15 16 -0.000429525 -0.000345393 0.000200376 16 8 0.000170774 0.000119992 -0.000142162 17 8 0.000218925 0.000358724 -0.000158811 18 1 0.000000401 0.000009418 -0.000037808 19 1 0.000111216 -0.000021615 -0.000058063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429525 RMS 0.000141023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364487 RMS 0.000074027 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -7.52D-06 DEPred=-4.98D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.2844D+00 6.7428D-02 Trust test= 1.51D+00 RLast= 2.25D-02 DXMaxT set to 7.64D-01 ITU= 1 1 1 -1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00553 0.01408 0.01458 0.01681 Eigenvalues --- 0.02079 0.02095 0.02114 0.02117 0.02121 Eigenvalues --- 0.02150 0.04424 0.05476 0.06197 0.06764 Eigenvalues --- 0.07169 0.09742 0.10594 0.10983 0.11906 Eigenvalues --- 0.12665 0.15084 0.15995 0.16000 0.16008 Eigenvalues --- 0.17531 0.20918 0.21996 0.22317 0.23433 Eigenvalues --- 0.23978 0.24704 0.24867 0.32148 0.32453 Eigenvalues --- 0.32788 0.33135 0.33321 0.34672 0.34896 Eigenvalues --- 0.34943 0.34993 0.35112 0.38739 0.39742 Eigenvalues --- 0.41513 0.43446 0.45432 0.45813 0.54252 Eigenvalues --- 0.88881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.32980370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71840 -0.77975 0.04209 0.04352 -0.02426 Iteration 1 RMS(Cart)= 0.00669816 RMS(Int)= 0.00003653 Iteration 2 RMS(Cart)= 0.00003282 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00005 0.00085 -0.00007 0.00078 2.63332 R2 2.64622 -0.00014 -0.00065 -0.00058 -0.00122 2.64501 R3 2.05759 -0.00002 -0.00003 -0.00007 -0.00010 2.05749 R4 2.66283 -0.00020 -0.00060 -0.00057 -0.00118 2.66165 R5 2.05754 0.00000 0.00009 -0.00004 0.00005 2.05759 R6 2.65465 -0.00010 0.00080 -0.00045 0.00034 2.65499 R7 2.81615 -0.00004 0.00008 -0.00023 -0.00014 2.81601 R8 2.65810 -0.00014 -0.00039 -0.00069 -0.00109 2.65702 R9 2.84458 -0.00003 0.00000 -0.00029 -0.00031 2.84427 R10 2.63299 0.00002 0.00094 -0.00019 0.00075 2.63374 R11 2.05955 -0.00002 0.00024 -0.00019 0.00005 2.05960 R12 2.05657 -0.00002 -0.00004 -0.00008 -0.00011 2.05646 R13 2.09738 -0.00010 0.00001 -0.00018 -0.00016 2.09721 R14 3.44477 -0.00002 0.00071 -0.00031 0.00041 3.44518 R15 2.09273 0.00008 -0.00014 0.00038 0.00024 2.09297 R16 2.10091 0.00008 0.00053 -0.00001 0.00053 2.10144 R17 2.69750 -0.00015 0.00061 -0.00037 0.00023 2.69773 R18 2.09984 -0.00002 -0.00005 -0.00016 -0.00021 2.09963 R19 2.76565 0.00016 0.00044 0.00023 0.00067 2.76632 R20 3.19180 -0.00036 -0.00188 0.00012 -0.00174 3.19006 A1 2.09276 -0.00001 -0.00003 -0.00006 -0.00009 2.09268 A2 2.09622 -0.00004 -0.00076 -0.00016 -0.00093 2.09529 A3 2.09420 0.00005 0.00080 0.00022 0.00102 2.09521 A4 2.10832 -0.00002 0.00021 0.00003 0.00022 2.10855 A5 2.08743 -0.00002 -0.00081 -0.00015 -0.00096 2.08647 A6 2.08744 0.00004 0.00060 0.00013 0.00073 2.08817 A7 2.08096 0.00003 -0.00015 -0.00006 -0.00020 2.08076 A8 2.05895 0.00014 0.00007 -0.00021 -0.00007 2.05887 A9 2.14310 -0.00017 0.00007 0.00026 0.00027 2.14337 A10 2.08586 0.00003 -0.00002 0.00013 0.00013 2.08599 A11 2.16021 0.00008 0.00016 0.00033 0.00040 2.16061 A12 2.03673 -0.00011 -0.00015 -0.00049 -0.00056 2.03617 A13 2.10885 -0.00003 0.00008 -0.00001 0.00005 2.10891 A14 2.08794 0.00006 0.00077 0.00013 0.00091 2.08885 A15 2.08639 -0.00003 -0.00085 -0.00012 -0.00096 2.08542 A16 2.08960 0.00000 -0.00010 -0.00002 -0.00012 2.08948 A17 2.09581 0.00004 0.00086 0.00021 0.00107 2.09687 A18 2.09777 -0.00004 -0.00076 -0.00019 -0.00094 2.09682 A19 1.91413 -0.00009 -0.00018 -0.00029 -0.00045 1.91368 A20 1.97733 0.00011 0.00091 0.00184 0.00268 1.98001 A21 1.93966 0.00003 -0.00017 -0.00075 -0.00091 1.93876 A22 1.87427 0.00003 -0.00031 0.00036 0.00005 1.87432 A23 1.85347 0.00002 0.00011 0.00005 0.00015 1.85361 A24 1.89977 -0.00010 -0.00041 -0.00127 -0.00165 1.89812 A25 1.92853 -0.00003 0.00023 -0.00053 -0.00028 1.92824 A26 2.00532 -0.00004 -0.00042 -0.00050 -0.00103 2.00428 A27 1.95095 -0.00001 0.00043 -0.00008 0.00037 1.95132 A28 1.87965 0.00003 -0.00012 0.00078 0.00070 1.88035 A29 1.90934 0.00000 0.00041 -0.00006 0.00034 1.90969 A30 1.78310 0.00006 -0.00056 0.00051 -0.00002 1.78309 A31 1.88192 -0.00016 -0.00093 -0.00097 -0.00191 1.88001 A32 1.69155 -0.00005 0.00101 0.00127 0.00222 1.69377 A33 1.91502 0.00016 0.00080 0.00004 0.00086 1.91588 A34 2.05678 0.00012 -0.00015 0.00003 -0.00019 2.05659 D1 0.00031 0.00000 0.00009 -0.00014 -0.00005 0.00025 D2 3.13949 0.00000 0.00083 -0.00120 -0.00037 3.13913 D3 -3.13929 0.00000 -0.00057 0.00090 0.00033 -3.13895 D4 -0.00010 0.00000 0.00018 -0.00016 0.00002 -0.00008 D5 -0.00302 0.00000 0.00000 0.00044 0.00044 -0.00259 D6 -3.14154 0.00000 -0.00011 0.00060 0.00049 -3.14104 D7 3.13657 0.00000 0.00065 -0.00060 0.00005 3.13662 D8 -0.00194 0.00000 0.00054 -0.00043 0.00011 -0.00183 D9 0.00154 0.00000 -0.00035 -0.00034 -0.00069 0.00085 D10 -3.12020 0.00002 -0.00032 0.00004 -0.00028 -3.12048 D11 -3.13764 0.00000 -0.00110 0.00072 -0.00037 -3.13802 D12 0.02380 0.00002 -0.00106 0.00110 0.00004 0.02384 D13 -0.00068 0.00000 0.00053 0.00051 0.00104 0.00037 D14 3.11017 0.00000 0.00026 -0.00043 -0.00018 3.10999 D15 3.12006 -0.00002 0.00050 0.00011 0.00061 3.12067 D16 -0.05228 -0.00002 0.00023 -0.00083 -0.00061 -0.05289 D17 1.46435 -0.00005 -0.00456 -0.00760 -0.01216 1.45219 D18 -2.72510 -0.00001 -0.00448 -0.00614 -0.01064 -2.73574 D19 -0.57967 -0.00004 -0.00448 -0.00703 -0.01152 -0.59119 D20 -1.65663 -0.00003 -0.00452 -0.00721 -0.01173 -1.66836 D21 0.43710 0.00001 -0.00444 -0.00574 -0.01021 0.42690 D22 2.58253 -0.00002 -0.00444 -0.00663 -0.01109 2.57144 D23 -0.00205 0.00000 -0.00046 -0.00022 -0.00067 -0.00272 D24 3.13747 -0.00001 -0.00052 -0.00070 -0.00122 3.13625 D25 -3.11503 0.00000 -0.00021 0.00065 0.00045 -3.11459 D26 0.02449 -0.00001 -0.00028 0.00017 -0.00010 0.02438 D27 -1.92236 -0.00003 0.00404 0.00595 0.01001 -1.91236 D28 0.20850 -0.00004 0.00376 0.00620 0.00996 0.21846 D29 2.23002 0.00000 0.00306 0.00646 0.00951 2.23952 D30 1.18928 -0.00003 0.00378 0.00504 0.00883 1.19811 D31 -2.96304 -0.00004 0.00350 0.00529 0.00878 -2.95426 D32 -0.94153 0.00000 0.00280 0.00555 0.00833 -0.93320 D33 0.00391 0.00000 0.00019 -0.00026 -0.00007 0.00384 D34 -3.14076 0.00000 0.00030 -0.00043 -0.00013 -3.14089 D35 -3.13561 0.00001 0.00025 0.00022 0.00047 -3.13514 D36 0.00290 0.00001 0.00036 0.00005 0.00042 0.00332 D37 1.15158 0.00012 0.00485 0.00681 0.01165 1.16323 D38 -0.82649 0.00000 0.00382 0.00652 0.01035 -0.81614 D39 -3.01529 0.00009 0.00498 0.00784 0.01280 -3.00249 D40 1.28983 -0.00002 0.00396 0.00755 0.01150 1.30133 D41 -1.01574 0.00008 0.00474 0.00745 0.01218 -1.00356 D42 -2.99381 -0.00004 0.00371 0.00716 0.01088 -2.98293 D43 -0.82400 0.00000 -0.00349 -0.00401 -0.00748 -0.83148 D44 1.33308 -0.00004 -0.00358 -0.00444 -0.00802 1.32506 D45 -2.93991 -0.00001 -0.00341 -0.00398 -0.00737 -2.94728 D46 1.06782 -0.00003 -0.00019 -0.00205 -0.00229 1.06553 D47 -0.88316 0.00012 0.00018 -0.00155 -0.00139 -0.88455 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.030185 0.001800 NO RMS Displacement 0.006698 0.001200 NO Predicted change in Energy=-2.726959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153258 2.757526 -2.065840 2 6 0 -0.081193 2.634731 -1.184120 3 6 0 0.204226 1.403517 -0.562448 4 6 0 -0.606361 0.290326 -0.841130 5 6 0 -1.684685 0.424562 -1.733391 6 6 0 -1.960670 1.647912 -2.341407 7 1 0 1.019329 1.703451 1.389452 8 1 0 -1.361202 3.714615 -2.541422 9 1 0 0.544533 3.501088 -0.975704 10 6 0 1.348877 1.350501 0.390214 11 6 0 -0.371961 -1.080831 -0.266337 12 1 0 -2.312184 -0.438483 -1.955354 13 1 0 -2.798586 1.739268 -3.029738 14 1 0 -0.019168 -1.778964 -1.056756 15 16 0 2.038022 -0.323788 0.603687 16 8 0 2.647711 -0.719898 -0.666863 17 8 0 0.568007 -1.128396 0.807055 18 1 0 -1.289084 -1.492081 0.207213 19 1 0 2.162151 2.032697 0.074195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393496 0.000000 3 C 2.436450 1.408485 0.000000 4 C 2.808218 2.426866 1.404959 0.000000 5 C 2.415711 2.785271 2.428465 1.406034 0.000000 6 C 1.399677 2.417759 2.812685 2.434753 1.393713 7 H 4.215477 2.949866 2.136415 3.100853 4.324280 8 H 1.088779 2.155653 3.421707 3.896991 3.403235 9 H 2.150296 1.088828 2.164808 3.413453 3.874083 10 C 3.777910 2.484528 1.490169 2.542270 3.817009 11 C 4.310640 3.838264 2.567422 1.505124 2.478244 12 H 3.401439 3.875147 3.415475 2.163906 1.089894 13 H 2.161725 3.404759 3.900913 3.419837 2.156326 14 H 4.783739 4.415969 3.228379 2.161770 2.843819 15 S 5.177368 4.054647 2.776015 3.075287 4.458756 16 O 5.338257 4.355229 3.238891 3.411731 4.606184 17 O 5.129978 4.306666 2.901458 2.471523 3.733653 18 H 4.821243 4.519446 3.347662 2.177639 2.756078 19 H 4.012114 2.641665 2.152824 3.396812 4.544404 6 7 8 9 10 6 C 0.000000 7 H 4.775227 0.000000 8 H 2.161164 5.016322 0.000000 9 H 3.402271 3.008471 2.475661 0.000000 10 C 4.301547 1.109798 4.639834 2.671653 0.000000 11 C 3.778352 3.525556 5.399158 4.726219 3.050199 12 H 2.150730 5.184070 4.300705 4.963947 4.701651 13 H 1.088232 5.840120 2.491289 4.301106 5.389681 14 H 4.142854 4.380596 5.846769 5.310677 3.709289 15 S 5.343287 2.401012 6.144521 4.399393 1.823111 16 O 5.444979 3.571089 6.265004 4.726041 2.662881 17 O 4.900501 2.926130 6.195878 4.960938 2.632194 18 H 4.099518 4.115566 5.888114 5.449146 3.882345 19 H 4.793833 1.773230 4.699395 2.423870 1.107553 11 12 13 14 15 11 C 0.000000 12 H 2.651387 0.000000 13 H 4.634420 2.476587 0.000000 14 H 1.112032 2.803978 4.898549 0.000000 15 S 2.671717 5.048380 6.391459 3.017721 0.000000 16 O 3.067427 5.132248 6.425950 2.895839 1.463872 17 O 1.427576 4.049986 5.854778 2.059564 1.688105 18 H 1.111078 2.614097 4.816437 1.814554 3.548484 19 H 4.028863 5.499588 5.859130 4.534971 2.418427 16 17 18 19 16 O 0.000000 17 O 2.581564 0.000000 18 H 4.105927 1.985161 0.000000 19 H 2.891663 3.615369 4.934853 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953577 -0.860619 -0.132875 2 6 0 1.715240 -1.443097 0.129934 3 6 0 0.557056 -0.651115 0.253235 4 6 0 0.660346 0.742390 0.107005 5 6 0 1.914282 1.319935 -0.159488 6 6 0 3.055048 0.527919 -0.276963 7 1 0 -0.808484 -1.506800 1.655865 8 1 0 3.840524 -1.484860 -0.228207 9 1 0 1.642562 -2.524043 0.238656 10 6 0 -0.729155 -1.337381 0.561948 11 6 0 -0.513999 1.681056 0.179248 12 1 0 1.996633 2.400190 -0.278387 13 1 0 4.020063 0.986879 -0.482754 14 1 0 -0.737385 2.102770 -0.825178 15 16 0 -2.198971 -0.388272 0.049534 16 8 0 -2.201239 -0.325703 -1.412998 17 8 0 -1.716170 1.099697 0.684004 18 1 0 -0.335816 2.510446 0.896783 19 1 0 -0.769658 -2.338705 0.090371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1416258 0.7390249 0.6176253 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 343.2055741740 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 -0.000487 0.000156 Ang= -0.07 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) = -0.780053542130E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106989 0.000115921 0.000025120 2 6 -0.000057221 0.000150513 -0.000038264 3 6 -0.000033941 -0.000023063 0.000046688 4 6 0.000173766 -0.000010886 -0.000014358 5 6 -0.000176194 -0.000003251 -0.000132010 6 6 -0.000078027 -0.000142884 -0.000008422 7 1 0.000028287 0.000031583 -0.000068466 8 1 -0.000027235 0.000006715 -0.000008241 9 1 0.000022824 -0.000009714 0.000005862 10 6 -0.000074836 -0.000177050 0.000180077 11 6 0.000163362 -0.000156075 0.000264174 12 1 0.000016478 0.000007310 0.000014325 13 1 -0.000013704 0.000030014 -0.000014691 14 1 -0.000046150 0.000013616 0.000027972 15 16 -0.000146794 -0.000179609 -0.000034323 16 8 0.000031641 0.000101418 0.000049190 17 8 0.000016030 0.000248840 -0.000210969 18 1 -0.000015398 -0.000024220 -0.000028977 19 1 0.000110125 0.000020823 -0.000054687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264174 RMS 0.000098948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200581 RMS 0.000053176 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -3.88D-06 DEPred=-2.73D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.2844D+00 1.4405D-01 Trust test= 1.42D+00 RLast= 4.80D-02 DXMaxT set to 7.64D-01 ITU= 1 1 1 1 -1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00488 0.01398 0.01458 0.01681 Eigenvalues --- 0.02066 0.02101 0.02109 0.02117 0.02121 Eigenvalues --- 0.02162 0.04385 0.05274 0.06001 0.06689 Eigenvalues --- 0.06996 0.09644 0.10501 0.10800 0.11855 Eigenvalues --- 0.12017 0.15573 0.15990 0.16001 0.16008 Eigenvalues --- 0.17410 0.20629 0.21773 0.22036 0.22907 Eigenvalues --- 0.24160 0.24347 0.25117 0.32071 0.32298 Eigenvalues --- 0.32905 0.33251 0.33474 0.34710 0.34929 Eigenvalues --- 0.34979 0.35062 0.35156 0.38751 0.41403 Eigenvalues --- 0.42308 0.42970 0.45621 0.45829 0.56773 Eigenvalues --- 0.89603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.02273089D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17451 0.10347 -0.33501 0.01948 0.03755 Iteration 1 RMS(Cart)= 0.00387310 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63332 0.00002 0.00033 0.00009 0.00043 2.63375 R2 2.64501 0.00017 -0.00027 0.00012 -0.00016 2.64485 R3 2.05749 0.00001 -0.00005 0.00005 0.00001 2.05750 R4 2.66165 0.00014 -0.00036 0.00019 -0.00017 2.66148 R5 2.05759 0.00001 0.00004 0.00001 0.00005 2.05763 R6 2.65499 0.00004 0.00013 0.00022 0.00035 2.65534 R7 2.81601 0.00007 0.00006 0.00016 0.00021 2.81622 R8 2.65702 0.00019 -0.00016 0.00016 0.00000 2.65702 R9 2.84427 0.00010 -0.00002 0.00020 0.00018 2.84446 R10 2.63374 0.00002 0.00035 0.00008 0.00043 2.63416 R11 2.05960 -0.00002 0.00009 -0.00010 -0.00001 2.05959 R12 2.05646 0.00002 -0.00004 0.00006 0.00002 2.05648 R13 2.09721 -0.00006 -0.00011 -0.00008 -0.00019 2.09702 R14 3.44518 -0.00007 0.00039 -0.00032 0.00007 3.44525 R15 2.09297 0.00011 0.00006 0.00032 0.00038 2.09335 R16 2.10144 -0.00004 0.00041 -0.00032 0.00009 2.10153 R17 2.69773 -0.00020 -0.00001 -0.00033 -0.00033 2.69740 R18 2.09963 0.00001 -0.00003 -0.00001 -0.00004 2.09959 R19 2.76632 -0.00006 0.00026 -0.00001 0.00025 2.76657 R20 3.19006 -0.00017 -0.00116 -0.00024 -0.00140 3.18865 A1 2.09268 0.00001 -0.00001 0.00002 0.00000 2.09268 A2 2.09529 0.00002 -0.00037 0.00008 -0.00029 2.09500 A3 2.09521 -0.00003 0.00038 -0.00009 0.00029 2.09550 A4 2.10855 -0.00002 0.00005 0.00001 0.00006 2.10861 A5 2.08647 0.00003 -0.00035 0.00008 -0.00027 2.08620 A6 2.08817 -0.00001 0.00030 -0.00009 0.00020 2.08837 A7 2.08076 0.00002 -0.00003 -0.00005 -0.00007 2.08069 A8 2.05887 0.00005 0.00028 -0.00034 -0.00006 2.05881 A9 2.14337 -0.00007 -0.00026 0.00039 0.00013 2.14350 A10 2.08599 0.00000 0.00007 0.00000 0.00007 2.08606 A11 2.16061 -0.00003 0.00023 -0.00022 0.00002 2.16063 A12 2.03617 0.00004 -0.00032 0.00026 -0.00006 2.03611 A13 2.10891 -0.00002 -0.00006 0.00000 -0.00006 2.10885 A14 2.08885 0.00000 0.00045 -0.00009 0.00036 2.08922 A15 2.08542 0.00003 -0.00039 0.00008 -0.00031 2.08512 A16 2.08948 0.00001 -0.00002 0.00002 -0.00001 2.08948 A17 2.09687 -0.00004 0.00040 -0.00013 0.00027 2.09714 A18 2.09682 0.00002 -0.00037 0.00012 -0.00026 2.09656 A19 1.91368 -0.00004 -0.00019 0.00006 -0.00013 1.91354 A20 1.98001 0.00005 0.00053 0.00094 0.00146 1.98147 A21 1.93876 0.00002 -0.00008 -0.00051 -0.00058 1.93817 A22 1.87432 0.00003 0.00023 0.00010 0.00033 1.87465 A23 1.85361 0.00000 0.00001 0.00002 0.00003 1.85364 A24 1.89812 -0.00006 -0.00052 -0.00065 -0.00117 1.89695 A25 1.92824 0.00001 -0.00017 0.00011 -0.00006 1.92818 A26 2.00428 -0.00002 -0.00047 -0.00045 -0.00090 2.00339 A27 1.95132 0.00000 0.00026 0.00012 0.00036 1.95168 A28 1.88035 0.00000 0.00032 0.00022 0.00053 1.88088 A29 1.90969 -0.00003 0.00014 -0.00028 -0.00014 1.90955 A30 1.78309 0.00004 -0.00005 0.00029 0.00024 1.78333 A31 1.88001 -0.00006 -0.00070 -0.00052 -0.00122 1.87879 A32 1.69377 -0.00004 0.00027 0.00050 0.00078 1.69455 A33 1.91588 0.00008 0.00112 -0.00009 0.00103 1.91691 A34 2.05659 0.00013 0.00003 0.00021 0.00027 2.05685 D1 0.00025 0.00000 -0.00009 0.00009 0.00000 0.00026 D2 3.13913 0.00000 0.00015 -0.00016 -0.00001 3.13912 D3 -3.13895 -0.00001 -0.00030 -0.00006 -0.00036 -3.13931 D4 -0.00008 -0.00001 -0.00006 -0.00030 -0.00037 -0.00045 D5 -0.00259 -0.00001 0.00009 -0.00014 -0.00005 -0.00264 D6 -3.14104 -0.00001 0.00008 -0.00033 -0.00025 -3.14130 D7 3.13662 0.00001 0.00030 0.00001 0.00031 3.13693 D8 -0.00183 0.00000 0.00029 -0.00019 0.00011 -0.00173 D9 0.00085 0.00000 -0.00018 0.00020 0.00002 0.00087 D10 -3.12048 0.00002 -0.00007 0.00013 0.00006 -3.12041 D11 -3.13802 0.00000 -0.00042 0.00045 0.00003 -3.13799 D12 0.02384 0.00002 -0.00031 0.00038 0.00007 0.02391 D13 0.00037 -0.00001 0.00045 -0.00045 0.00000 0.00037 D14 3.10999 0.00002 0.00017 0.00093 0.00110 3.11109 D15 3.12067 -0.00002 0.00033 -0.00038 -0.00005 3.12062 D16 -0.05289 0.00000 0.00006 0.00099 0.00105 -0.05184 D17 1.45219 -0.00003 -0.00273 -0.00487 -0.00759 1.44460 D18 -2.73574 0.00000 -0.00222 -0.00408 -0.00630 -2.74203 D19 -0.59119 -0.00003 -0.00258 -0.00462 -0.00720 -0.59839 D20 -1.66836 -0.00002 -0.00261 -0.00493 -0.00755 -1.67591 D21 0.42690 0.00002 -0.00211 -0.00414 -0.00625 0.42064 D22 2.57144 -0.00001 -0.00246 -0.00469 -0.00715 2.56429 D23 -0.00272 0.00001 -0.00045 0.00040 -0.00005 -0.00277 D24 3.13625 0.00001 -0.00065 0.00089 0.00024 3.13648 D25 -3.11459 -0.00002 -0.00020 -0.00087 -0.00107 -3.11566 D26 0.02438 -0.00001 -0.00040 -0.00038 -0.00079 0.02360 D27 -1.91236 -0.00004 0.00191 0.00250 0.00441 -1.90795 D28 0.21846 -0.00005 0.00186 0.00255 0.00441 0.22286 D29 2.23952 -0.00001 0.00167 0.00270 0.00438 2.24390 D30 1.19811 -0.00001 0.00165 0.00383 0.00548 1.20359 D31 -2.95426 -0.00002 0.00160 0.00388 0.00548 -2.94878 D32 -0.93320 0.00002 0.00141 0.00404 0.00545 -0.92775 D33 0.00384 0.00000 0.00018 -0.00011 0.00007 0.00391 D34 -3.14089 0.00000 0.00019 0.00008 0.00028 -3.14061 D35 -3.13514 0.00000 0.00038 -0.00059 -0.00021 -3.13535 D36 0.00332 0.00000 0.00039 -0.00040 -0.00001 0.00331 D37 1.16323 0.00006 0.00297 0.00369 0.00665 1.16988 D38 -0.81614 0.00001 0.00183 0.00373 0.00555 -0.81059 D39 -3.00249 0.00006 0.00322 0.00442 0.00764 -2.99485 D40 1.30133 0.00001 0.00208 0.00446 0.00654 1.30787 D41 -1.00356 0.00005 0.00309 0.00417 0.00726 -0.99630 D42 -2.98293 -0.00001 0.00195 0.00421 0.00616 -2.97677 D43 -0.83148 -0.00001 -0.00186 -0.00257 -0.00443 -0.83591 D44 1.32506 -0.00001 -0.00216 -0.00257 -0.00473 1.32034 D45 -2.94728 -0.00003 -0.00189 -0.00267 -0.00456 -2.95184 D46 1.06553 0.00003 0.00002 -0.00038 -0.00035 1.06519 D47 -0.88455 0.00009 0.00037 0.00000 0.00037 -0.88419 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.017384 0.001800 NO RMS Displacement 0.003873 0.001200 NO Predicted change in Energy=-1.170631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154973 2.758234 -2.064629 2 6 0 -0.081966 2.635026 -1.183757 3 6 0 0.204495 1.403468 -0.563450 4 6 0 -0.605980 0.290068 -0.842559 5 6 0 -1.685090 0.424615 -1.733823 6 6 0 -1.962132 1.648627 -2.340543 7 1 0 1.022966 1.709552 1.386000 8 1 0 -1.363635 3.715894 -2.538751 9 1 0 0.543448 3.501615 -0.975237 10 6 0 1.350013 1.350219 0.388332 11 6 0 -0.371391 -1.081317 -0.268134 12 1 0 -2.312735 -0.438231 -1.956116 13 1 0 -2.800861 1.740072 -3.027889 14 1 0 -0.014063 -1.777991 -1.057874 15 16 0 2.035312 -0.324690 0.609498 16 8 0 2.650711 -0.723308 -0.657663 17 8 0 0.564316 -1.126956 0.808827 18 1 0 -1.289457 -1.495044 0.201366 19 1 0 2.165529 2.027899 0.067709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393721 0.000000 3 C 2.436612 1.408395 0.000000 4 C 2.808325 2.426898 1.405145 0.000000 5 C 2.415830 2.785408 2.428674 1.406034 0.000000 6 C 1.399593 2.417884 2.812905 2.434910 1.393939 7 H 4.213074 2.946359 2.136338 3.104009 4.326422 8 H 1.088781 2.155680 3.421718 3.897100 3.403492 9 H 2.150354 1.088853 2.164874 3.413623 3.874244 10 C 3.778157 2.484504 1.490281 2.542621 3.817346 11 C 4.310863 3.838403 2.567687 1.505222 2.478282 12 H 3.401408 3.875278 3.415819 2.164126 1.089888 13 H 2.161821 3.405019 3.901144 3.419895 2.156381 14 H 4.784618 4.415335 3.227059 2.161850 2.846175 15 S 5.180086 4.056914 2.777451 3.076170 4.460270 16 O 5.346392 4.361503 3.242842 3.415721 4.612485 17 O 5.129074 4.305878 2.900976 2.470754 3.732596 18 H 4.821119 4.520407 3.349359 2.177968 2.754373 19 H 4.013226 2.643105 2.152657 3.395572 4.543491 6 7 8 9 10 6 C 0.000000 7 H 4.775107 0.000000 8 H 2.161267 5.012479 0.000000 9 H 3.402287 3.002810 2.475370 0.000000 10 C 4.301873 1.109695 4.639840 2.671773 0.000000 11 C 3.778615 3.531195 5.399396 4.726541 3.050663 12 H 2.150740 5.187447 4.300815 4.964101 4.702203 13 H 1.088243 5.839949 2.491736 4.301258 5.390019 14 H 4.145109 4.383024 5.847830 5.309604 3.706469 15 S 5.345679 2.401237 6.147408 4.402006 1.823148 16 O 5.453116 3.570003 6.273752 4.731953 2.661847 17 O 4.899524 2.930744 6.194874 4.960543 2.632590 18 H 4.098348 4.125541 5.887921 5.450737 3.885521 19 H 4.793862 1.773327 4.700846 2.427081 1.107753 11 12 13 14 15 11 C 0.000000 12 H 2.651727 0.000000 13 H 4.634524 2.476282 0.000000 14 H 1.112082 2.808146 4.901426 0.000000 15 S 2.671131 5.049830 6.393935 3.015320 0.000000 16 O 3.068061 5.138389 6.434737 2.893708 1.464005 17 O 1.427402 4.049280 5.853602 2.059840 1.687363 18 H 1.111056 2.611260 4.814396 1.814490 3.548294 19 H 4.026907 5.498410 5.859232 4.527954 2.417679 16 17 18 19 16 O 0.000000 17 O 2.581970 0.000000 18 H 4.105901 1.985188 0.000000 19 H 2.886296 3.614727 4.936185 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955142 -0.860567 -0.131721 2 6 0 1.716264 -1.443390 0.128963 3 6 0 0.557771 -0.651746 0.250483 4 6 0 0.661094 0.741984 0.104629 5 6 0 1.915337 1.319858 -0.159699 6 6 0 3.056623 0.527930 -0.275380 7 1 0 -0.806188 -1.515054 1.649860 8 1 0 3.842230 -1.484876 -0.225304 9 1 0 1.643869 -2.524417 0.237317 10 6 0 -0.728834 -1.338484 0.557037 11 6 0 -0.513390 1.680666 0.176434 12 1 0 1.998066 2.400130 -0.278119 13 1 0 4.021831 0.987370 -0.479251 14 1 0 -0.739028 2.099093 -0.828918 15 16 0 -2.199950 -0.386978 0.052734 16 8 0 -2.208511 -0.325073 -1.409936 17 8 0 -1.713570 1.099600 0.685752 18 1 0 -0.334222 2.512506 0.890848 19 1 0 -0.770756 -2.336823 0.078832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1437752 0.7383423 0.6169698 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 343.1751164876 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000274 0.000106 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) = -0.780067763592E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195620 0.000084348 0.000133496 2 6 -0.000145309 0.000161607 -0.000130482 3 6 -0.000045908 -0.000204259 0.000057520 4 6 0.000062707 0.000038473 -0.000007168 5 6 -0.000129246 0.000155435 -0.000143789 6 6 -0.000030672 -0.000253151 0.000051432 7 1 0.000018998 0.000021946 -0.000037549 8 1 -0.000033394 -0.000011324 -0.000022043 9 1 0.000018699 -0.000031648 0.000014822 10 6 -0.000030776 -0.000075318 0.000099921 11 6 0.000145896 -0.000066655 0.000096510 12 1 0.000042594 -0.000000262 0.000030262 13 1 0.000004920 0.000043626 -0.000013835 14 1 -0.000052106 0.000019633 0.000047674 15 16 0.000043864 -0.000019012 -0.000108589 16 8 -0.000031846 0.000052381 0.000108898 17 8 -0.000076105 0.000060483 -0.000110861 18 1 -0.000011587 -0.000004691 -0.000023340 19 1 0.000053650 0.000028386 -0.000042877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253151 RMS 0.000087294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136546 RMS 0.000038540 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -1.42D-06 DEPred=-1.17D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.2844D+00 8.4363D-02 Trust test= 1.21D+00 RLast= 2.81D-02 DXMaxT set to 7.64D-01 ITU= 1 1 1 1 1 -1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00042 0.00417 0.01445 0.01459 0.01682 Eigenvalues --- 0.02051 0.02104 0.02109 0.02118 0.02122 Eigenvalues --- 0.02176 0.04280 0.05436 0.06112 0.06554 Eigenvalues --- 0.06921 0.09857 0.10598 0.10852 0.11945 Eigenvalues --- 0.12434 0.15773 0.16001 0.16006 0.16072 Eigenvalues --- 0.16771 0.20711 0.21577 0.22019 0.23017 Eigenvalues --- 0.24287 0.24488 0.26967 0.31696 0.32362 Eigenvalues --- 0.32919 0.33233 0.33744 0.34397 0.34922 Eigenvalues --- 0.34982 0.35043 0.35207 0.38748 0.39570 Eigenvalues --- 0.41775 0.43828 0.45695 0.47408 0.58250 Eigenvalues --- 0.90375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.87761367D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49927 -0.32496 -0.43492 0.27579 -0.01519 Iteration 1 RMS(Cart)= 0.00465346 RMS(Int)= 0.00001454 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 -0.00014 0.00001 -0.00021 -0.00020 2.63355 R2 2.64485 0.00011 0.00002 0.00012 0.00015 2.64499 R3 2.05750 0.00001 -0.00001 0.00001 0.00000 2.05750 R4 2.66148 0.00011 -0.00001 0.00018 0.00016 2.66164 R5 2.05763 -0.00001 0.00000 -0.00002 -0.00002 2.05761 R6 2.65534 -0.00007 -0.00012 -0.00004 -0.00017 2.65517 R7 2.81622 0.00002 0.00014 0.00003 0.00017 2.81639 R8 2.65702 0.00008 0.00001 0.00012 0.00013 2.65715 R9 2.84446 0.00003 0.00006 0.00013 0.00019 2.84464 R10 2.63416 -0.00013 -0.00003 -0.00015 -0.00018 2.63398 R11 2.05959 -0.00003 -0.00009 -0.00001 -0.00009 2.05949 R12 2.05648 0.00001 0.00001 0.00001 0.00002 2.05650 R13 2.09702 -0.00003 -0.00013 -0.00004 -0.00017 2.09685 R14 3.44525 -0.00006 -0.00022 -0.00003 -0.00025 3.44500 R15 2.09335 0.00007 0.00032 0.00020 0.00052 2.09387 R16 2.10153 -0.00006 -0.00003 -0.00002 -0.00005 2.10148 R17 2.69740 -0.00010 -0.00050 -0.00005 -0.00055 2.69685 R18 2.09959 0.00000 -0.00004 0.00000 -0.00004 2.09955 R19 2.76657 -0.00012 0.00010 -0.00005 0.00005 2.76662 R20 3.18865 0.00001 -0.00014 0.00007 -0.00006 3.18859 A1 2.09268 0.00001 0.00000 0.00001 0.00002 2.09269 A2 2.09500 0.00004 0.00000 0.00013 0.00013 2.09513 A3 2.09550 -0.00005 0.00000 -0.00014 -0.00015 2.09536 A4 2.10861 -0.00002 -0.00001 0.00002 0.00001 2.10862 A5 2.08620 0.00005 0.00002 0.00010 0.00012 2.08632 A6 2.08837 -0.00003 -0.00001 -0.00012 -0.00013 2.08824 A7 2.08069 0.00001 -0.00003 -0.00004 -0.00007 2.08062 A8 2.05881 -0.00005 -0.00010 -0.00047 -0.00055 2.05826 A9 2.14350 0.00004 0.00013 0.00051 0.00062 2.14411 A10 2.08606 0.00000 0.00010 -0.00002 0.00009 2.08615 A11 2.16063 -0.00004 -0.00001 -0.00018 -0.00022 2.16041 A12 2.03611 0.00005 -0.00008 0.00020 0.00013 2.03624 A13 2.10885 0.00000 -0.00008 0.00002 -0.00007 2.10878 A14 2.08922 -0.00004 0.00005 -0.00016 -0.00011 2.08911 A15 2.08512 0.00005 0.00003 0.00014 0.00018 2.08529 A16 2.08948 0.00001 0.00001 0.00000 0.00002 2.08949 A17 2.09714 -0.00005 -0.00003 -0.00016 -0.00019 2.09695 A18 2.09656 0.00004 0.00002 0.00016 0.00017 2.09674 A19 1.91354 -0.00002 -0.00018 -0.00006 -0.00023 1.91331 A20 1.98147 0.00000 0.00107 0.00052 0.00156 1.98304 A21 1.93817 0.00001 -0.00042 -0.00044 -0.00085 1.93732 A22 1.87465 0.00003 0.00031 0.00016 0.00047 1.87512 A23 1.85364 0.00000 -0.00004 -0.00004 -0.00008 1.85356 A24 1.89695 -0.00001 -0.00078 -0.00016 -0.00093 1.89602 A25 1.92818 0.00002 -0.00023 0.00023 0.00001 1.92819 A26 2.00339 -0.00001 -0.00081 -0.00015 -0.00099 2.00240 A27 1.95168 -0.00002 0.00020 -0.00012 0.00009 1.95178 A28 1.88088 0.00000 0.00077 0.00028 0.00105 1.88193 A29 1.90955 -0.00002 -0.00020 -0.00016 -0.00036 1.90919 A30 1.78333 0.00003 0.00033 -0.00010 0.00024 1.78357 A31 1.87879 0.00000 -0.00057 -0.00007 -0.00064 1.87815 A32 1.69455 -0.00004 0.00020 0.00065 0.00083 1.69538 A33 1.91691 0.00001 0.00025 -0.00009 0.00016 1.91707 A34 2.05685 0.00005 -0.00037 -0.00008 -0.00048 2.05638 D1 0.00026 0.00000 -0.00002 -0.00010 -0.00012 0.00013 D2 3.13912 0.00000 -0.00035 0.00004 -0.00031 3.13881 D3 -3.13931 0.00000 0.00006 -0.00015 -0.00009 -3.13940 D4 -0.00045 0.00000 -0.00027 -0.00001 -0.00027 -0.00072 D5 -0.00264 0.00000 0.00003 0.00021 0.00024 -0.00240 D6 -3.14130 0.00000 -0.00003 0.00015 0.00011 -3.14118 D7 3.13693 0.00000 -0.00005 0.00025 0.00020 3.13713 D8 -0.00173 0.00000 -0.00012 0.00019 0.00007 -0.00165 D9 0.00087 0.00000 0.00002 -0.00014 -0.00012 0.00076 D10 -3.12041 0.00000 0.00025 -0.00044 -0.00019 -3.12061 D11 -3.13799 0.00000 0.00035 -0.00028 0.00007 -3.13792 D12 0.02391 0.00001 0.00058 -0.00058 0.00000 0.02391 D13 0.00037 0.00000 -0.00003 0.00027 0.00024 0.00061 D14 3.11109 0.00001 0.00021 0.00010 0.00030 3.11139 D15 3.12062 0.00000 -0.00027 0.00058 0.00031 3.12093 D16 -0.05184 0.00001 -0.00004 0.00040 0.00036 -0.05148 D17 1.44460 -0.00002 -0.00536 -0.00325 -0.00861 1.43599 D18 -2.74203 0.00000 -0.00438 -0.00275 -0.00713 -2.74917 D19 -0.59839 -0.00001 -0.00494 -0.00291 -0.00786 -0.60625 D20 -1.67591 -0.00001 -0.00512 -0.00356 -0.00868 -1.68459 D21 0.42064 0.00001 -0.00414 -0.00305 -0.00720 0.41345 D22 2.56429 0.00000 -0.00471 -0.00322 -0.00793 2.55636 D23 -0.00277 0.00000 0.00004 -0.00017 -0.00013 -0.00290 D24 3.13648 0.00000 0.00010 -0.00028 -0.00018 3.13631 D25 -3.11566 -0.00001 -0.00018 0.00000 -0.00018 -3.11584 D26 0.02360 -0.00001 -0.00012 -0.00011 -0.00022 0.02337 D27 -1.90795 -0.00003 0.00447 0.00176 0.00623 -1.90171 D28 0.22286 -0.00001 0.00472 0.00219 0.00691 0.22978 D29 2.24390 0.00000 0.00475 0.00188 0.00663 2.25053 D30 1.20359 -0.00002 0.00470 0.00158 0.00629 1.20988 D31 -2.94878 -0.00001 0.00495 0.00202 0.00697 -2.94182 D32 -0.92775 0.00001 0.00498 0.00171 0.00668 -0.92106 D33 0.00391 0.00000 -0.00004 -0.00007 -0.00011 0.00380 D34 -3.14061 0.00000 0.00002 -0.00001 0.00001 -3.14060 D35 -3.13535 0.00000 -0.00011 0.00004 -0.00007 -3.13542 D36 0.00331 0.00000 -0.00004 0.00010 0.00006 0.00337 D37 1.16988 0.00002 0.00387 0.00309 0.00696 1.17684 D38 -0.81059 0.00002 0.00367 0.00295 0.00662 -0.80397 D39 -2.99485 0.00002 0.00453 0.00346 0.00799 -2.98686 D40 1.30787 0.00002 0.00434 0.00331 0.00765 1.31552 D41 -0.99630 0.00002 0.00425 0.00342 0.00767 -0.98863 D42 -2.97677 0.00002 0.00406 0.00327 0.00734 -2.96943 D43 -0.83591 -0.00001 -0.00474 -0.00171 -0.00644 -0.84235 D44 1.32034 0.00001 -0.00500 -0.00130 -0.00630 1.31404 D45 -2.95184 0.00000 -0.00477 -0.00142 -0.00619 -2.95803 D46 1.06519 0.00002 0.00070 -0.00067 0.00001 1.06520 D47 -0.88419 0.00003 0.00117 -0.00086 0.00031 -0.88388 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.020331 0.001800 NO RMS Displacement 0.004653 0.001200 NO Predicted change in Energy=-5.438749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156752 2.759001 -2.062921 2 6 0 -0.082959 2.635296 -1.183243 3 6 0 0.204515 1.403156 -0.564368 4 6 0 -0.605935 0.289915 -0.843727 5 6 0 -1.685895 0.424899 -1.734002 6 6 0 -1.963771 1.649313 -2.339307 7 1 0 1.027349 1.717019 1.381831 8 1 0 -1.366333 3.717019 -2.535916 9 1 0 0.542541 3.501759 -0.974517 10 6 0 1.351315 1.350099 0.386020 11 6 0 -0.370370 -1.081872 -0.270405 12 1 0 -2.313315 -0.437998 -1.956486 13 1 0 -2.803071 1.741344 -3.025896 14 1 0 -0.007336 -1.776244 -1.059531 15 16 0 2.032320 -0.325207 0.616168 16 8 0 2.653259 -0.728285 -0.646905 17 8 0 0.559573 -1.125232 0.811249 18 1 0 -1.289600 -1.499121 0.193619 19 1 0 2.168968 2.022889 0.059646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393616 0.000000 3 C 2.436601 1.408481 0.000000 4 C 2.808242 2.426847 1.405054 0.000000 5 C 2.415825 2.785425 2.428720 1.406103 0.000000 6 C 1.399671 2.417871 2.812911 2.434840 1.393843 7 H 4.209791 2.942044 2.136178 3.107628 4.328936 8 H 1.088782 2.155666 3.421772 3.897018 3.403415 9 H 2.150327 1.088841 2.164860 3.413509 3.874249 10 C 3.777924 2.484242 1.490370 2.543048 3.817739 11 C 4.310895 3.838387 2.567542 1.505320 2.478525 12 H 3.401436 3.875245 3.415744 2.164079 1.089838 13 H 2.161785 3.404927 3.901162 3.419929 2.156409 14 H 4.785018 4.413922 3.224694 2.161921 2.849124 15 S 5.182667 4.059171 2.778808 3.077346 4.462184 16 O 5.355600 4.369008 3.247491 3.420207 4.619511 17 O 5.127756 4.304929 2.900195 2.469816 3.731398 18 H 4.820915 4.521630 3.351139 2.178103 2.752204 19 H 4.013422 2.644048 2.152333 3.394019 4.542105 6 7 8 9 10 6 C 0.000000 7 H 4.774752 0.000000 8 H 2.161248 5.007839 0.000000 9 H 3.402324 2.995449 2.475500 0.000000 10 C 4.301945 1.109606 4.639572 2.671108 0.000000 11 C 3.778711 3.537979 5.399429 4.726400 3.051160 12 H 2.150720 5.191194 4.300776 4.964056 4.702567 13 H 1.088254 5.839586 2.491503 4.301201 5.390098 14 H 4.147277 4.385625 5.848292 5.307250 3.702644 15 S 5.348113 2.401436 6.150290 4.404020 1.823016 16 O 5.462067 3.569155 6.283805 4.738748 2.661141 17 O 4.898098 2.936455 6.193546 4.959666 2.633427 18 H 4.096688 4.138075 5.887645 5.452530 3.889667 19 H 4.793127 1.773421 4.701634 2.429365 1.108026 11 12 13 14 15 11 C 0.000000 12 H 2.651883 0.000000 13 H 4.634794 2.476495 0.000000 14 H 1.112054 2.813001 4.904707 0.000000 15 S 2.670482 5.051319 6.396583 3.012254 0.000000 16 O 3.067427 5.144525 6.444393 2.889160 1.464032 17 O 1.427112 4.047979 5.852205 2.060344 1.687329 18 H 1.111035 2.607091 4.812118 1.814217 3.548490 19 H 4.024514 5.496509 5.858413 4.519100 2.417012 16 17 18 19 16 O 0.000000 17 O 2.582111 0.000000 18 H 4.104487 1.985120 0.000000 19 H 2.881443 3.614654 4.938036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956622 -0.860548 -0.130523 2 6 0 1.717445 -1.443629 0.127595 3 6 0 0.558534 -0.652172 0.247342 4 6 0 0.662015 0.741554 0.102438 5 6 0 1.916672 1.319791 -0.159484 6 6 0 3.058162 0.528090 -0.273536 7 1 0 -0.803301 -1.525285 1.642452 8 1 0 3.844066 -1.484561 -0.222693 9 1 0 1.644851 -2.524707 0.235178 10 6 0 -0.728257 -1.340041 0.550996 11 6 0 -0.512914 1.679937 0.172920 12 1 0 1.999291 2.400087 -0.277295 13 1 0 4.023764 0.987557 -0.475526 14 1 0 -0.741091 2.093925 -0.833665 15 16 0 -2.200902 -0.386114 0.056295 16 8 0 -2.216951 -0.322930 -1.406285 17 8 0 -1.710449 1.099503 0.688336 18 1 0 -0.332522 2.515172 0.883020 19 1 0 -0.771091 -2.334835 0.064918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1463107 0.7376322 0.6162735 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 343.1487000753 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000303 -0.000323 0.000112 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780076327949E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153177 0.000073993 0.000097108 2 6 -0.000110520 0.000144587 -0.000108756 3 6 -0.000013646 -0.000233640 0.000075506 4 6 0.000040447 -0.000008592 -0.000012208 5 6 -0.000079877 0.000141044 -0.000110285 6 6 -0.000042879 -0.000195294 0.000032871 7 1 0.000016671 -0.000000059 0.000001783 8 1 -0.000026880 -0.000006879 -0.000020266 9 1 0.000012035 -0.000017155 0.000017902 10 6 0.000030925 0.000034017 0.000005667 11 6 0.000017532 0.000020969 -0.000037880 12 1 0.000021152 -0.000013533 0.000023908 13 1 0.000005550 0.000031327 -0.000010642 14 1 -0.000020248 0.000013348 0.000050936 15 16 0.000042394 0.000001914 -0.000053985 16 8 -0.000053433 0.000020656 0.000085471 17 8 0.000026467 -0.000007770 -0.000021497 18 1 -0.000016553 -0.000006046 -0.000002552 19 1 -0.000002312 0.000007114 -0.000013081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233640 RMS 0.000066790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122195 RMS 0.000030256 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -8.56D-07 DEPred=-5.44D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 3.31D-02 DXMaxT set to 7.64D-01 ITU= 0 1 1 1 1 1 -1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00037 0.00373 0.01402 0.01462 0.01681 Eigenvalues --- 0.02066 0.02105 0.02110 0.02121 0.02121 Eigenvalues --- 0.02182 0.04340 0.05495 0.06269 0.06481 Eigenvalues --- 0.06827 0.09669 0.10533 0.11005 0.11885 Eigenvalues --- 0.12681 0.14146 0.16000 0.16005 0.16015 Eigenvalues --- 0.16872 0.20961 0.21748 0.22016 0.23219 Eigenvalues --- 0.24314 0.24407 0.26031 0.31433 0.32376 Eigenvalues --- 0.32970 0.33021 0.33391 0.34315 0.34908 Eigenvalues --- 0.34958 0.35001 0.35224 0.37383 0.39879 Eigenvalues --- 0.41842 0.44409 0.45681 0.47759 0.59002 Eigenvalues --- 0.89476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.78863633D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98599 -1.09940 -0.12130 0.36960 -0.13488 Iteration 1 RMS(Cart)= 0.00340394 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 -0.00009 -0.00023 -0.00009 -0.00032 2.63323 R2 2.64499 0.00010 0.00026 0.00009 0.00035 2.64535 R3 2.05750 0.00001 0.00002 0.00001 0.00003 2.05753 R4 2.66164 0.00012 0.00030 0.00019 0.00048 2.66213 R5 2.05761 0.00000 -0.00002 0.00001 -0.00001 2.05760 R6 2.65517 -0.00005 -0.00008 -0.00020 -0.00028 2.65488 R7 2.81639 0.00001 0.00015 0.00001 0.00017 2.81656 R8 2.65715 0.00006 0.00024 0.00001 0.00026 2.65741 R9 2.84464 -0.00001 0.00020 -0.00026 -0.00006 2.84458 R10 2.63398 -0.00010 -0.00019 -0.00017 -0.00035 2.63363 R11 2.05949 -0.00001 -0.00005 0.00001 -0.00004 2.05945 R12 2.05650 0.00001 0.00004 -0.00001 0.00003 2.05653 R13 2.09685 0.00000 -0.00009 -0.00001 -0.00009 2.09676 R14 3.44500 -0.00002 -0.00019 -0.00001 -0.00020 3.44480 R15 2.09387 0.00001 0.00035 -0.00005 0.00031 2.09417 R16 2.10148 -0.00005 -0.00011 -0.00007 -0.00019 2.10129 R17 2.69685 0.00003 -0.00033 0.00016 -0.00017 2.69668 R18 2.09955 0.00001 0.00000 0.00006 0.00006 2.09961 R19 2.76662 -0.00010 -0.00005 -0.00003 -0.00008 2.76654 R20 3.18859 0.00001 0.00008 -0.00026 -0.00018 3.18841 A1 2.09269 0.00000 0.00002 -0.00002 0.00001 2.09270 A2 2.09513 0.00003 0.00021 0.00012 0.00032 2.09546 A3 2.09536 -0.00004 -0.00023 -0.00010 -0.00033 2.09503 A4 2.10862 -0.00001 0.00000 0.00002 0.00002 2.10864 A5 2.08632 0.00003 0.00019 0.00006 0.00025 2.08658 A6 2.08824 -0.00003 -0.00019 -0.00009 -0.00028 2.08796 A7 2.08062 -0.00001 -0.00004 -0.00007 -0.00011 2.08051 A8 2.05826 -0.00006 -0.00053 -0.00020 -0.00073 2.05754 A9 2.14411 0.00007 0.00058 0.00027 0.00084 2.14496 A10 2.08615 0.00000 0.00003 0.00005 0.00008 2.08624 A11 2.16041 -0.00004 -0.00030 0.00000 -0.00030 2.16011 A12 2.03624 0.00005 0.00028 -0.00004 0.00024 2.03648 A13 2.10878 0.00001 -0.00003 0.00004 0.00001 2.10880 A14 2.08911 -0.00004 -0.00021 -0.00013 -0.00033 2.08877 A15 2.08529 0.00003 0.00024 0.00008 0.00032 2.08561 A16 2.08949 0.00000 0.00002 -0.00003 -0.00001 2.08948 A17 2.09695 -0.00004 -0.00027 -0.00006 -0.00033 2.09662 A18 2.09674 0.00003 0.00025 0.00009 0.00034 2.09708 A19 1.91331 0.00002 -0.00009 0.00015 0.00006 1.91337 A20 1.98304 -0.00003 0.00087 0.00014 0.00101 1.98405 A21 1.93732 0.00000 -0.00060 -0.00006 -0.00067 1.93666 A22 1.87512 0.00000 0.00029 -0.00019 0.00010 1.87522 A23 1.85356 0.00000 -0.00007 -0.00001 -0.00007 1.85349 A24 1.89602 0.00002 -0.00043 -0.00005 -0.00048 1.89555 A25 1.92819 0.00002 0.00017 0.00006 0.00023 1.92843 A26 2.00240 0.00000 -0.00058 -0.00005 -0.00062 2.00178 A27 1.95178 -0.00001 0.00002 0.00000 0.00002 1.95179 A28 1.88193 -0.00002 0.00062 -0.00016 0.00046 1.88240 A29 1.90919 -0.00001 -0.00031 0.00002 -0.00029 1.90890 A30 1.78357 0.00001 0.00008 0.00012 0.00020 1.78377 A31 1.87815 0.00001 -0.00025 -0.00020 -0.00044 1.87770 A32 1.69538 -0.00001 0.00054 0.00016 0.00071 1.69609 A33 1.91707 -0.00002 -0.00004 -0.00015 -0.00019 1.91688 A34 2.05638 0.00002 -0.00033 0.00034 0.00001 2.05639 D1 0.00013 0.00000 -0.00008 0.00018 0.00010 0.00023 D2 3.13881 0.00000 -0.00005 -0.00008 -0.00013 3.13868 D3 -3.13940 0.00000 -0.00019 0.00030 0.00011 -3.13929 D4 -0.00072 0.00000 -0.00016 0.00004 -0.00012 -0.00084 D5 -0.00240 0.00000 0.00015 0.00010 0.00024 -0.00215 D6 -3.14118 0.00000 0.00002 0.00009 0.00011 -3.14108 D7 3.13713 0.00000 0.00025 -0.00002 0.00023 3.13737 D8 -0.00165 0.00000 0.00012 -0.00003 0.00010 -0.00156 D9 0.00076 0.00000 -0.00004 -0.00039 -0.00043 0.00033 D10 -3.12061 0.00000 -0.00027 -0.00028 -0.00054 -3.12115 D11 -3.13792 0.00000 -0.00007 -0.00013 -0.00021 -3.13812 D12 0.02391 0.00000 -0.00030 -0.00002 -0.00032 0.02359 D13 0.00061 0.00000 0.00010 0.00032 0.00042 0.00103 D14 3.11139 0.00001 0.00034 0.00092 0.00126 3.11265 D15 3.12093 0.00000 0.00032 0.00020 0.00052 3.12145 D16 -0.05148 0.00001 0.00057 0.00080 0.00136 -0.05011 D17 1.43599 0.00000 -0.00539 -0.00127 -0.00666 1.42933 D18 -2.74917 -0.00001 -0.00450 -0.00131 -0.00582 -2.75498 D19 -0.60625 0.00000 -0.00489 -0.00132 -0.00621 -0.61246 D20 -1.68459 0.00000 -0.00562 -0.00115 -0.00677 -1.69135 D21 0.41345 -0.00001 -0.00473 -0.00119 -0.00593 0.40752 D22 2.55636 0.00000 -0.00512 -0.00120 -0.00632 2.55004 D23 -0.00290 0.00000 -0.00003 -0.00005 -0.00009 -0.00299 D24 3.13631 0.00000 0.00002 0.00002 0.00004 3.13635 D25 -3.11584 -0.00001 -0.00025 -0.00061 -0.00086 -3.11670 D26 0.02337 -0.00001 -0.00020 -0.00054 -0.00074 0.02264 D27 -1.90171 -0.00001 0.00355 -0.00014 0.00341 -1.89830 D28 0.22978 -0.00001 0.00408 -0.00033 0.00375 0.23353 D29 2.25053 0.00000 0.00382 -0.00021 0.00361 2.25414 D30 1.20988 0.00000 0.00379 0.00045 0.00423 1.21411 D31 -2.94182 0.00000 0.00432 0.00025 0.00457 -2.93724 D32 -0.92106 0.00000 0.00405 0.00037 0.00443 -0.91664 D33 0.00380 0.00000 -0.00009 -0.00016 -0.00025 0.00355 D34 -3.14060 0.00000 0.00004 -0.00015 -0.00011 -3.14071 D35 -3.13542 0.00000 -0.00014 -0.00023 -0.00037 -3.13579 D36 0.00337 0.00000 -0.00001 -0.00022 -0.00023 0.00314 D37 1.17684 0.00000 0.00432 0.00092 0.00524 1.18207 D38 -0.80397 0.00002 0.00421 0.00108 0.00528 -0.79868 D39 -2.98686 0.00000 0.00496 0.00107 0.00602 -2.98084 D40 1.31552 0.00002 0.00485 0.00122 0.00607 1.32159 D41 -0.98863 0.00000 0.00481 0.00094 0.00575 -0.98288 D42 -2.96943 0.00002 0.00471 0.00109 0.00580 -2.96363 D43 -0.84235 0.00000 -0.00397 0.00021 -0.00376 -0.84611 D44 1.31404 0.00001 -0.00367 0.00014 -0.00353 1.31051 D45 -2.95803 0.00000 -0.00374 0.00015 -0.00358 -2.96161 D46 1.06520 0.00000 0.00006 -0.00056 -0.00049 1.06470 D47 -0.88388 0.00001 0.00011 -0.00037 -0.00026 -0.88414 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.015039 0.001800 NO RMS Displacement 0.003404 0.001200 NO Predicted change in Energy=-3.007498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158137 2.759663 -2.061431 2 6 0 -0.084005 2.635566 -1.182494 3 6 0 0.204526 1.402663 -0.565048 4 6 0 -0.605721 0.289606 -0.844973 5 6 0 -1.686267 0.425032 -1.734687 6 6 0 -1.964835 1.649721 -2.338687 7 1 0 1.031176 1.722567 1.378638 8 1 0 -1.368696 3.717953 -2.533476 9 1 0 0.541377 3.501933 -0.973045 10 6 0 1.352492 1.350071 0.384094 11 6 0 -0.369831 -1.082210 -0.271935 12 1 0 -2.313354 -0.438039 -1.957324 13 1 0 -2.804372 1.742398 -3.024920 14 1 0 -0.003162 -1.775537 -1.060159 15 16 0 2.030294 -0.325474 0.621035 16 8 0 2.655100 -0.732086 -0.638947 17 8 0 0.556396 -1.123967 0.812844 18 1 0 -1.289960 -1.501380 0.188640 19 1 0 2.171485 2.019271 0.053182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393446 0.000000 3 C 2.436691 1.408737 0.000000 4 C 2.808223 2.426857 1.404903 0.000000 5 C 2.415820 2.785430 2.428768 1.406240 0.000000 6 C 1.399858 2.417890 2.812998 2.434807 1.393657 7 H 4.207462 2.938808 2.136259 3.110828 4.331383 8 H 1.088798 2.155724 3.422032 3.897016 3.403270 9 H 2.150325 1.088836 2.164917 3.413397 3.874250 10 C 3.777671 2.483992 1.490457 2.543578 3.818243 11 C 4.310883 3.838316 2.567176 1.505289 2.478795 12 H 3.401567 3.875229 3.415602 2.163979 1.089815 13 H 2.161765 3.404802 3.901263 3.420064 2.156459 14 H 4.785870 4.413539 3.223232 2.161990 2.851374 15 S 5.184572 4.060878 2.779691 3.078324 4.463800 16 O 5.362514 4.374839 3.250835 3.423340 4.624612 17 O 5.126760 4.304134 2.899355 2.469223 3.730798 18 H 4.820445 4.522019 3.351865 2.178112 2.750875 19 H 4.013248 2.644608 2.152056 3.392830 4.540961 6 7 8 9 10 6 C 0.000000 7 H 4.774923 0.000000 8 H 2.161229 5.004556 0.000000 9 H 3.402465 2.989390 2.475881 0.000000 10 C 4.302091 1.109556 4.639390 2.670251 0.000000 11 C 3.778749 3.543161 5.399432 4.726121 3.051682 12 H 2.150731 5.194491 4.300768 4.964038 4.702978 13 H 1.088268 5.839790 2.491085 4.301185 5.390252 14 H 4.149119 4.387974 5.849255 5.306204 3.700417 15 S 5.349991 2.401390 6.152509 4.405338 1.822912 16 O 5.468631 3.568347 6.291504 4.744087 2.660597 17 O 4.897152 2.940798 6.192578 4.958686 2.634095 18 H 4.095397 4.146999 5.887067 5.453114 3.892497 19 H 4.792364 1.773463 4.702042 2.430778 1.108188 11 12 13 14 15 11 C 0.000000 12 H 2.651937 0.000000 13 H 4.635119 2.476927 0.000000 14 H 1.111956 2.816166 4.907436 0.000000 15 S 2.670327 5.052513 6.398678 3.010655 0.000000 16 O 3.067164 5.148798 6.451494 2.886619 1.463991 17 O 1.427020 4.047196 5.851431 2.060532 1.687234 18 H 1.111068 2.604456 4.810666 1.813977 3.548776 19 H 4.022832 5.494933 5.857519 4.513224 2.416655 16 17 18 19 16 O 0.000000 17 O 2.581826 0.000000 18 H 4.103683 1.985221 0.000000 19 H 2.878001 3.614629 4.939123 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957683 -0.860657 -0.129466 2 6 0 1.718349 -1.443774 0.126885 3 6 0 0.558958 -0.652309 0.244929 4 6 0 0.662705 0.741302 0.100577 5 6 0 1.917805 1.319694 -0.159610 6 6 0 3.059325 0.528176 -0.272348 7 1 0 -0.801531 -1.533426 1.636442 8 1 0 3.845517 -1.484315 -0.220468 9 1 0 1.645405 -2.524842 0.234282 10 6 0 -0.727869 -1.341386 0.546116 11 6 0 -0.512363 1.679470 0.170949 12 1 0 2.000202 2.400042 -0.276896 13 1 0 4.025322 0.987397 -0.473082 14 1 0 -0.742575 2.091202 -0.835989 15 16 0 -2.201642 -0.385577 0.058847 16 8 0 -2.223233 -0.320870 -1.403554 17 8 0 -1.708217 1.099231 0.690222 18 1 0 -0.330938 2.516510 0.878706 19 1 0 -0.771094 -2.333327 0.053911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1482058 0.7370893 0.6157454 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 343.1279118627 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 -0.000237 0.000094 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) = -0.780081256588E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080166 0.000030017 0.000053407 2 6 -0.000049934 0.000048150 -0.000063301 3 6 -0.000003067 -0.000111430 0.000044873 4 6 0.000025736 0.000021909 0.000026518 5 6 -0.000031273 0.000072811 -0.000056428 6 6 -0.000022762 -0.000082356 0.000013040 7 1 0.000002071 -0.000003894 0.000012414 8 1 -0.000009027 -0.000005540 -0.000005294 9 1 -0.000000722 -0.000006020 0.000012398 10 6 0.000033954 0.000073097 -0.000048224 11 6 -0.000030564 0.000029505 -0.000075534 12 1 0.000003171 -0.000013800 0.000005107 13 1 0.000006473 0.000009924 -0.000002881 14 1 0.000007123 -0.000007016 0.000017917 15 16 0.000008385 0.000008779 -0.000014903 16 8 -0.000020306 -0.000008083 0.000021571 17 8 0.000024269 -0.000049980 0.000041852 18 1 0.000004182 0.000001170 0.000013608 19 1 -0.000027875 -0.000007242 0.000003859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111430 RMS 0.000036766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061310 RMS 0.000016480 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -4.93D-07 DEPred=-3.01D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.41D-02 DXMaxT set to 7.64D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00033 0.00346 0.01367 0.01484 0.01679 Eigenvalues --- 0.02073 0.02109 0.02112 0.02120 0.02125 Eigenvalues --- 0.02182 0.04406 0.05518 0.06132 0.06738 Eigenvalues --- 0.06882 0.09734 0.10542 0.10969 0.11456 Eigenvalues --- 0.12142 0.13034 0.15997 0.16002 0.16009 Eigenvalues --- 0.17097 0.20940 0.21983 0.22099 0.22743 Eigenvalues --- 0.24056 0.24468 0.24951 0.31323 0.32402 Eigenvalues --- 0.32637 0.33032 0.33373 0.34284 0.34859 Eigenvalues --- 0.34938 0.34995 0.35204 0.36239 0.40226 Eigenvalues --- 0.41673 0.43814 0.45171 0.45764 0.59906 Eigenvalues --- 0.88413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.43396149D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50839 -0.55711 -0.14611 0.22377 -0.02894 Iteration 1 RMS(Cart)= 0.00142123 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00006 -0.00021 -0.00005 -0.00027 2.63296 R2 2.64535 0.00004 0.00017 0.00006 0.00023 2.64558 R3 2.05753 0.00000 0.00001 -0.00001 0.00001 2.05754 R4 2.66213 0.00004 0.00024 0.00003 0.00027 2.66239 R5 2.05760 0.00000 -0.00001 0.00000 -0.00001 2.05759 R6 2.65488 -0.00003 -0.00020 -0.00001 -0.00021 2.65468 R7 2.81656 -0.00002 0.00003 -0.00006 -0.00003 2.81652 R8 2.65741 0.00004 0.00009 0.00012 0.00021 2.65762 R9 2.84458 0.00000 -0.00008 0.00009 0.00000 2.84459 R10 2.63363 -0.00005 -0.00023 0.00000 -0.00023 2.63340 R11 2.05945 0.00001 -0.00001 0.00004 0.00002 2.05948 R12 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R13 2.09676 0.00001 -0.00001 0.00001 0.00001 2.09677 R14 3.44480 0.00002 -0.00009 0.00009 0.00000 3.44481 R15 2.09417 -0.00003 0.00006 -0.00005 0.00001 2.09418 R16 2.10129 -0.00001 -0.00010 0.00003 -0.00007 2.10122 R17 2.69668 0.00005 0.00001 0.00005 0.00006 2.69674 R18 2.09961 0.00000 0.00003 -0.00001 0.00002 2.09964 R19 2.76654 -0.00002 -0.00007 0.00003 -0.00005 2.76650 R20 3.18841 0.00001 0.00013 -0.00005 0.00008 3.18849 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09546 0.00001 0.00019 0.00000 0.00019 2.09565 A3 2.09503 -0.00001 -0.00019 -0.00001 -0.00020 2.09483 A4 2.10864 0.00000 0.00000 0.00002 0.00003 2.10867 A5 2.08658 0.00001 0.00015 0.00000 0.00015 2.08673 A6 2.08796 -0.00001 -0.00015 -0.00003 -0.00018 2.08778 A7 2.08051 0.00000 -0.00005 0.00000 -0.00005 2.08046 A8 2.05754 -0.00004 -0.00033 -0.00011 -0.00045 2.05709 A9 2.14496 0.00004 0.00038 0.00012 0.00050 2.14546 A10 2.08624 0.00000 0.00003 -0.00002 0.00001 2.08625 A11 2.16011 -0.00001 -0.00014 0.00000 -0.00013 2.15997 A12 2.03648 0.00001 0.00011 0.00001 0.00012 2.03660 A13 2.10880 0.00000 0.00002 0.00000 0.00002 2.10882 A14 2.08877 -0.00001 -0.00021 0.00000 -0.00021 2.08856 A15 2.08561 0.00001 0.00019 0.00000 0.00019 2.08580 A16 2.08948 0.00000 -0.00001 -0.00002 -0.00003 2.08946 A17 2.09662 -0.00001 -0.00018 0.00000 -0.00018 2.09644 A18 2.09708 0.00001 0.00019 0.00002 0.00020 2.09728 A19 1.91337 0.00002 0.00005 0.00000 0.00005 1.91342 A20 1.98405 -0.00003 0.00023 0.00006 0.00029 1.98433 A21 1.93666 0.00000 -0.00021 -0.00006 -0.00027 1.93639 A22 1.87522 -0.00001 -0.00003 -0.00004 -0.00008 1.87515 A23 1.85349 0.00000 -0.00003 0.00003 -0.00001 1.85348 A24 1.89555 0.00003 -0.00002 0.00002 0.00000 1.89555 A25 1.92843 0.00002 0.00012 0.00014 0.00026 1.92868 A26 2.00178 0.00000 -0.00012 -0.00007 -0.00019 2.00159 A27 1.95179 0.00000 -0.00006 0.00010 0.00005 1.95184 A28 1.88240 -0.00001 0.00010 -0.00007 0.00003 1.88242 A29 1.90890 0.00000 -0.00009 0.00006 -0.00003 1.90886 A30 1.78377 -0.00001 0.00004 -0.00018 -0.00014 1.78363 A31 1.87770 0.00001 -0.00001 -0.00002 -0.00003 1.87767 A32 1.69609 0.00002 0.00023 0.00023 0.00046 1.69655 A33 1.91688 -0.00002 -0.00028 -0.00006 -0.00034 1.91654 A34 2.05639 -0.00003 -0.00003 -0.00023 -0.00026 2.05613 D1 0.00023 0.00000 0.00005 -0.00007 -0.00002 0.00021 D2 3.13868 0.00000 -0.00006 0.00010 0.00004 3.13872 D3 -3.13929 0.00000 0.00014 -0.00010 0.00003 -3.13926 D4 -0.00084 0.00000 0.00003 0.00007 0.00009 -0.00075 D5 -0.00215 0.00000 0.00014 0.00007 0.00021 -0.00195 D6 -3.14108 0.00000 0.00011 0.00009 0.00020 -3.14088 D7 3.13737 0.00000 0.00005 0.00010 0.00015 3.13752 D8 -0.00156 0.00000 0.00003 0.00012 0.00015 -0.00141 D9 0.00033 0.00000 -0.00024 -0.00004 -0.00028 0.00005 D10 -3.12115 -0.00001 -0.00029 -0.00027 -0.00056 -3.12171 D11 -3.13812 0.00000 -0.00012 -0.00022 -0.00034 -3.13846 D12 0.02359 -0.00001 -0.00018 -0.00045 -0.00062 0.02297 D13 0.00103 0.00000 0.00023 0.00016 0.00039 0.00142 D14 3.11265 0.00000 0.00041 0.00006 0.00047 3.11312 D15 3.12145 0.00001 0.00028 0.00040 0.00067 3.12212 D16 -0.05011 0.00001 0.00045 0.00030 0.00075 -0.04936 D17 1.42933 0.00001 -0.00184 -0.00073 -0.00256 1.42676 D18 -2.75498 -0.00001 -0.00169 -0.00074 -0.00243 -2.75742 D19 -0.61246 0.00000 -0.00171 -0.00072 -0.00242 -0.61488 D20 -1.69135 0.00000 -0.00189 -0.00096 -0.00285 -1.69420 D21 0.40752 -0.00002 -0.00174 -0.00098 -0.00272 0.40480 D22 2.55004 0.00000 -0.00175 -0.00096 -0.00271 2.54733 D23 -0.00299 0.00000 -0.00005 -0.00016 -0.00021 -0.00319 D24 3.13635 0.00000 -0.00005 -0.00011 -0.00016 3.13619 D25 -3.11670 0.00000 -0.00021 -0.00007 -0.00028 -3.11697 D26 0.02264 0.00000 -0.00021 -0.00001 -0.00023 0.02241 D27 -1.89830 0.00001 0.00086 0.00063 0.00149 -1.89681 D28 0.23353 0.00001 0.00100 0.00059 0.00159 0.23512 D29 2.25414 -0.00001 0.00093 0.00039 0.00132 2.25546 D30 1.21411 0.00001 0.00103 0.00053 0.00157 1.21568 D31 -2.93724 0.00000 0.00117 0.00049 0.00166 -2.93558 D32 -0.91664 -0.00001 0.00110 0.00029 0.00139 -0.91524 D33 0.00355 0.00000 -0.00014 0.00005 -0.00009 0.00346 D34 -3.14071 0.00000 -0.00011 0.00003 -0.00009 -3.14080 D35 -3.13579 0.00000 -0.00013 -0.00001 -0.00014 -3.13593 D36 0.00314 0.00000 -0.00011 -0.00003 -0.00014 0.00300 D37 1.18207 -0.00001 0.00137 0.00071 0.00208 1.18415 D38 -0.79868 0.00000 0.00158 0.00069 0.00227 -0.79641 D39 -2.98084 -0.00001 0.00156 0.00071 0.00227 -2.97857 D40 1.32159 0.00000 0.00177 0.00069 0.00246 1.32405 D41 -0.98288 0.00000 0.00149 0.00073 0.00222 -0.98066 D42 -2.96363 0.00001 0.00171 0.00071 0.00241 -2.96122 D43 -0.84611 0.00000 -0.00095 -0.00061 -0.00156 -0.84767 D44 1.31051 0.00001 -0.00080 -0.00054 -0.00134 1.30917 D45 -2.96161 0.00000 -0.00084 -0.00058 -0.00143 -2.96304 D46 1.06470 0.00000 -0.00025 0.00003 -0.00022 1.06448 D47 -0.88414 -0.00001 -0.00026 -0.00003 -0.00030 -0.88444 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005740 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-8.865313D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158680 2.759970 -2.060727 2 6 0 -0.084549 2.635713 -1.182036 3 6 0 0.204424 1.402458 -0.565177 4 6 0 -0.605706 0.289515 -0.845348 5 6 0 -1.686362 0.425104 -1.735078 6 6 0 -1.965168 1.649861 -2.338544 7 1 0 1.033023 1.724932 1.377282 8 1 0 -1.369676 3.718362 -2.532377 9 1 0 0.540674 3.502056 -0.972044 10 6 0 1.353049 1.350192 0.383159 11 6 0 -0.369632 -1.082344 -0.272484 12 1 0 -2.313189 -0.438126 -1.957892 13 1 0 -2.804630 1.742824 -3.024831 14 1 0 -0.001387 -1.775314 -1.060237 15 16 0 2.029431 -0.325535 0.622857 16 8 0 2.655423 -0.733995 -0.635909 17 8 0 0.555091 -1.123553 0.813640 18 1 0 -1.290035 -1.502310 0.186847 19 1 0 2.172406 2.017942 0.050206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.436711 1.408878 0.000000 4 C 2.808216 2.426851 1.404794 0.000000 5 C 2.415801 2.785400 2.428777 1.406351 0.000000 6 C 1.399981 2.417880 2.813035 2.434813 1.393533 7 H 4.206516 2.937447 2.136285 3.112224 4.332596 8 H 1.088801 2.155714 3.422145 3.897013 3.403164 9 H 2.150286 1.088830 2.164929 3.413306 3.874215 10 C 3.777411 2.483764 1.490440 2.543813 3.818473 11 C 4.310892 3.838295 2.566992 1.505291 2.478983 12 H 3.401659 3.875213 3.415520 2.163958 1.089828 13 H 2.161766 3.404701 3.901301 3.420164 2.156472 14 H 4.786346 4.413491 3.222681 2.162151 2.852435 15 S 5.185173 4.061470 2.779934 3.078613 4.464351 16 O 5.365192 4.377286 3.252204 3.424383 4.626314 17 O 5.126475 4.303944 2.899108 2.469099 3.730738 18 H 4.820360 4.522197 3.352107 2.178157 2.750599 19 H 4.012827 2.644600 2.151854 3.392254 4.540316 6 7 8 9 10 6 C 0.000000 7 H 4.775159 0.000000 8 H 2.161221 5.003215 0.000000 9 H 3.402527 2.986622 2.476058 0.000000 10 C 4.302096 1.109561 4.639160 2.669653 0.000000 11 C 3.778794 3.545415 5.399443 4.725967 3.052005 12 H 2.150746 5.196089 4.300773 4.964017 4.703181 13 H 1.088268 5.840077 2.490854 4.301150 5.390255 14 H 4.149979 4.388988 5.849776 5.305869 3.699551 15 S 5.350599 2.401333 6.153254 4.405742 1.822913 16 O 5.470978 3.568114 6.294561 4.746502 2.660548 17 O 4.896917 2.942783 6.192309 4.958339 2.634666 18 H 4.095069 4.150762 5.886929 5.453274 3.893739 19 H 4.791778 1.773465 4.701862 2.431078 1.108194 11 12 13 14 15 11 C 0.000000 12 H 2.651986 0.000000 13 H 4.635321 2.477179 0.000000 14 H 1.111919 2.817496 4.908675 0.000000 15 S 2.670187 5.052850 6.399365 3.009798 0.000000 16 O 3.066657 5.149979 6.453972 2.884968 1.463967 17 O 1.427051 4.047002 5.851298 2.060552 1.687278 18 H 1.111080 2.603697 4.810381 1.813935 3.548768 19 H 4.022172 5.494115 5.856828 4.510793 2.416662 16 17 18 19 16 O 0.000000 17 O 2.581539 0.000000 18 H 4.102911 1.985149 0.000000 19 H 2.877015 3.614904 4.939570 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958102 -0.860566 -0.129039 2 6 0 1.718814 -1.443734 0.126656 3 6 0 0.559144 -0.652331 0.244061 4 6 0 0.662903 0.741204 0.100036 5 6 0 1.918165 1.319730 -0.159672 6 6 0 3.059700 0.528388 -0.271976 7 1 0 -0.800838 -1.537227 1.633708 8 1 0 3.846158 -1.483978 -0.219601 9 1 0 1.645770 -2.524779 0.234151 10 6 0 -0.727551 -1.342213 0.543881 11 6 0 -0.512312 1.679193 0.170369 12 1 0 2.000318 2.400123 -0.276826 13 1 0 4.025815 0.987493 -0.472403 14 1 0 -0.743539 2.090070 -0.836646 15 16 0 -2.201816 -0.385568 0.059751 16 8 0 -2.225604 -0.319556 -1.402533 17 8 0 -1.707534 1.098974 0.691201 18 1 0 -0.330672 2.516866 0.877340 19 1 0 -0.770637 -2.332840 0.049010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489093 0.7368917 0.6155539 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 343.1200203577 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\gcf14\gaussain\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000181 -0.000089 0.000010 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082520547E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014031 0.000007019 0.000006040 2 6 -0.000014767 0.000011914 -0.000014768 3 6 -0.000009110 -0.000036283 0.000001776 4 6 0.000023857 0.000002394 0.000019371 5 6 -0.000003882 0.000012494 -0.000006614 6 6 -0.000005737 -0.000018071 0.000002701 7 1 0.000001003 -0.000004145 0.000009477 8 1 -0.000001386 -0.000001272 0.000000104 9 1 -0.000000326 0.000002429 0.000003504 10 6 0.000016281 0.000032791 -0.000023082 11 6 -0.000042297 0.000021804 -0.000046269 12 1 -0.000000108 -0.000004028 -0.000000719 13 1 0.000003207 -0.000000518 0.000001073 14 1 0.000006010 -0.000002490 -0.000003250 15 16 -0.000004635 -0.000002113 0.000022753 16 8 -0.000001316 -0.000007637 -0.000013896 17 8 0.000030199 -0.000009379 0.000031224 18 1 0.000000610 0.000004830 0.000003330 19 1 -0.000011632 -0.000009738 0.000007245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046269 RMS 0.000015318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040093 RMS 0.000007097 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 DE= -1.26D-07 DEPred=-8.87D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 9.86D-03 DXMaxT set to 7.64D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 0 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00033 0.00338 0.01308 0.01491 0.01666 Eigenvalues --- 0.02053 0.02099 0.02111 0.02120 0.02124 Eigenvalues --- 0.02185 0.04305 0.05418 0.06044 0.06592 Eigenvalues --- 0.06936 0.09852 0.10176 0.10654 0.11236 Eigenvalues --- 0.12113 0.12920 0.15993 0.16003 0.16009 Eigenvalues --- 0.16948 0.20207 0.21678 0.22024 0.22516 Eigenvalues --- 0.24264 0.24470 0.25023 0.31254 0.32093 Eigenvalues --- 0.32789 0.33027 0.33306 0.34250 0.34601 Eigenvalues --- 0.34930 0.34999 0.35144 0.35352 0.39690 Eigenvalues --- 0.41739 0.42801 0.45327 0.45755 0.60438 Eigenvalues --- 0.89218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-9.48735577D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14529 -0.04322 -0.24212 0.13706 0.00298 Iteration 1 RMS(Cart)= 0.00015991 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00001 -0.00005 -0.00002 -0.00006 2.63290 R2 2.64558 0.00001 0.00005 0.00001 0.00006 2.64564 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R4 2.66239 0.00002 0.00007 0.00003 0.00009 2.66249 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65468 -0.00002 -0.00004 -0.00004 -0.00008 2.65460 R7 2.81652 0.00001 -0.00001 0.00002 0.00001 2.81654 R8 2.65762 0.00000 0.00004 0.00000 0.00004 2.65766 R9 2.84459 -0.00002 -0.00003 -0.00005 -0.00008 2.84451 R10 2.63340 -0.00001 -0.00005 -0.00003 -0.00007 2.63332 R11 2.05948 0.00000 0.00001 0.00000 0.00001 2.05949 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09677 0.00001 0.00002 0.00001 0.00003 2.09679 R14 3.44481 0.00001 0.00001 0.00004 0.00006 3.44486 R15 2.09418 -0.00002 -0.00004 -0.00002 -0.00006 2.09412 R16 2.10122 0.00001 -0.00002 0.00002 0.00000 2.10123 R17 2.69674 0.00004 0.00007 0.00006 0.00012 2.69686 R18 2.09964 0.00000 0.00002 -0.00002 0.00000 2.09964 R19 2.76650 0.00001 -0.00002 0.00003 0.00001 2.76650 R20 3.18849 0.00000 0.00001 -0.00001 0.00000 3.18849 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09565 0.00000 0.00004 0.00000 0.00005 2.09569 A3 2.09483 0.00000 -0.00004 0.00000 -0.00004 2.09478 A4 2.10867 0.00000 0.00001 0.00000 0.00001 2.10868 A5 2.08673 0.00000 0.00003 0.00000 0.00003 2.08676 A6 2.08778 0.00000 -0.00004 0.00000 -0.00004 2.08775 A7 2.08046 0.00000 -0.00001 -0.00001 -0.00002 2.08044 A8 2.05709 0.00000 -0.00006 0.00001 -0.00005 2.05704 A9 2.14546 0.00001 0.00007 0.00000 0.00007 2.14553 A10 2.08625 0.00000 0.00000 0.00002 0.00001 2.08626 A11 2.15997 0.00001 -0.00002 0.00005 0.00003 2.16000 A12 2.03660 -0.00001 0.00002 -0.00006 -0.00004 2.03656 A13 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A14 2.08856 0.00000 -0.00005 0.00000 -0.00005 2.08851 A15 2.08580 0.00000 0.00004 0.00000 0.00004 2.08584 A16 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A17 2.09644 0.00000 -0.00003 0.00000 -0.00003 2.09641 A18 2.09728 0.00000 0.00004 0.00000 0.00004 2.09732 A19 1.91342 0.00001 0.00005 0.00001 0.00005 1.91347 A20 1.98433 -0.00001 -0.00008 0.00004 -0.00004 1.98430 A21 1.93639 0.00000 0.00001 0.00002 0.00003 1.93642 A22 1.87515 -0.00001 -0.00007 -0.00003 -0.00010 1.87505 A23 1.85348 0.00000 0.00000 0.00001 0.00001 1.85349 A24 1.89555 0.00001 0.00009 -0.00004 0.00005 1.89560 A25 1.92868 0.00000 0.00006 -0.00001 0.00005 1.92874 A26 2.00159 0.00000 0.00005 -0.00007 -0.00001 2.00157 A27 1.95184 0.00000 -0.00001 -0.00001 -0.00001 1.95183 A28 1.88242 0.00000 -0.00010 0.00005 -0.00004 1.88238 A29 1.90886 0.00000 0.00002 0.00003 0.00005 1.90892 A30 1.78363 0.00000 -0.00003 0.00000 -0.00004 1.78359 A31 1.87767 0.00000 0.00004 -0.00004 0.00001 1.87768 A32 1.69655 0.00000 0.00002 0.00003 0.00005 1.69660 A33 1.91654 -0.00001 -0.00009 -0.00005 -0.00014 1.91640 A34 2.05613 -0.00001 0.00003 -0.00008 -0.00005 2.05607 D1 0.00021 0.00000 0.00002 0.00002 0.00004 0.00025 D2 3.13872 0.00000 0.00004 0.00002 0.00005 3.13877 D3 -3.13926 0.00000 0.00003 0.00000 0.00003 -3.13923 D4 -0.00075 0.00000 0.00004 0.00000 0.00004 -0.00070 D5 -0.00195 0.00000 0.00002 0.00004 0.00007 -0.00188 D6 -3.14088 0.00000 0.00003 0.00003 0.00006 -3.14082 D7 3.13752 0.00000 0.00002 0.00006 0.00007 3.13759 D8 -0.00141 0.00000 0.00002 0.00004 0.00006 -0.00135 D9 0.00005 0.00000 -0.00007 -0.00008 -0.00015 -0.00010 D10 -3.12171 0.00000 -0.00011 -0.00007 -0.00018 -3.12189 D11 -3.13846 0.00000 -0.00008 -0.00008 -0.00016 -3.13862 D12 0.02297 0.00000 -0.00012 -0.00007 -0.00019 0.02277 D13 0.00142 0.00000 0.00007 0.00009 0.00015 0.00157 D14 3.11312 0.00000 0.00015 0.00006 0.00021 3.11333 D15 3.12212 0.00000 0.00011 0.00008 0.00019 3.12231 D16 -0.04936 0.00000 0.00019 0.00005 0.00024 -0.04912 D17 1.42676 0.00000 0.00018 -0.00032 -0.00015 1.42662 D18 -2.75742 -0.00001 0.00007 -0.00033 -0.00026 -2.75768 D19 -0.61488 0.00000 0.00014 -0.00034 -0.00021 -0.61509 D20 -1.69420 0.00000 0.00013 -0.00031 -0.00018 -1.69438 D21 0.40480 -0.00001 0.00003 -0.00032 -0.00029 0.40451 D22 2.54733 0.00000 0.00009 -0.00033 -0.00024 2.54710 D23 -0.00319 0.00000 -0.00002 -0.00003 -0.00005 -0.00325 D24 3.13619 0.00000 0.00000 -0.00008 -0.00007 3.13611 D25 -3.11697 0.00000 -0.00010 -0.00001 -0.00011 -3.11708 D26 0.02241 0.00000 -0.00008 -0.00005 -0.00013 0.02228 D27 -1.89681 0.00000 -0.00032 0.00029 -0.00003 -1.89684 D28 0.23512 0.00000 -0.00037 0.00030 -0.00006 0.23506 D29 2.25546 0.00000 -0.00038 0.00025 -0.00013 2.25533 D30 1.21568 0.00000 -0.00024 0.00026 0.00002 1.21570 D31 -2.93558 0.00000 -0.00028 0.00028 -0.00001 -2.93559 D32 -0.91524 0.00000 -0.00030 0.00023 -0.00007 -0.91532 D33 0.00346 0.00000 -0.00002 -0.00004 -0.00006 0.00340 D34 -3.14080 0.00000 -0.00003 -0.00002 -0.00005 -3.14085 D35 -3.13593 0.00000 -0.00005 0.00001 -0.00004 -3.13596 D36 0.00300 0.00000 -0.00005 0.00002 -0.00003 0.00297 D37 1.18415 -0.00001 -0.00016 0.00018 0.00002 1.18418 D38 -0.79641 0.00000 -0.00008 0.00023 0.00015 -0.79626 D39 -2.97857 0.00000 -0.00020 0.00019 -0.00001 -2.97858 D40 1.32405 0.00000 -0.00011 0.00024 0.00012 1.32418 D41 -0.98066 -0.00001 -0.00019 0.00016 -0.00002 -0.98068 D42 -2.96122 0.00000 -0.00010 0.00021 0.00011 -2.96111 D43 -0.84767 0.00000 0.00030 -0.00033 -0.00003 -0.84770 D44 1.30917 0.00000 0.00034 -0.00035 0.00000 1.30916 D45 -2.96304 0.00000 0.00031 -0.00029 0.00002 -2.96302 D46 1.06448 0.00000 -0.00008 0.00007 -0.00001 1.06447 D47 -0.88444 0.00000 -0.00011 0.00011 0.00000 -0.88444 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.317197D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9034 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0717 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0248 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8179 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6212 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2016 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8625 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9256 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5332 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7574 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6886 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8265 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6658 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5075 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7171 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1174 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1653 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6309 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6939 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9468 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4381 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1966 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.607 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5055 -DE/DX = 0.0 ! ! A26 A(4,11,17) 114.6825 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8322 -DE/DX = 0.0 ! ! A28 A(14,11,17) 107.855 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3699 -DE/DX = 0.0 ! ! A30 A(17,11,18) 102.1945 -DE/DX = 0.0 ! ! A31 A(10,15,16) 107.5825 -DE/DX = 0.0 ! ! A32 A(10,15,17) 97.2052 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8098 -DE/DX = 0.0 ! ! A34 A(11,17,15) 117.8074 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0119 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8353 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0427 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1115 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9589 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7666 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0808 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0028 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8608 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8205 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.3158 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0813 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3686 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8844 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8283 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7475 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -157.9884 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2303 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0708 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1934 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9515 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.183 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6902 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5894 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2838 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6791 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 13.4715 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2281 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6531 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -168.1963 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4397 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1981 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9546 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6753 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.172 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 67.8469 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -45.6311 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -170.6594 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 75.8626 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -56.1874 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -169.6654 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) -48.568 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 75.0098 -DE/DX = 0.0 ! ! D45 D(18,11,17,15) -169.7696 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 60.9903 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) -50.6744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158680 2.759970 -2.060727 2 6 0 -0.084549 2.635713 -1.182036 3 6 0 0.204424 1.402458 -0.565177 4 6 0 -0.605706 0.289515 -0.845348 5 6 0 -1.686362 0.425104 -1.735078 6 6 0 -1.965168 1.649861 -2.338544 7 1 0 1.033023 1.724932 1.377282 8 1 0 -1.369676 3.718362 -2.532377 9 1 0 0.540674 3.502056 -0.972044 10 6 0 1.353049 1.350192 0.383159 11 6 0 -0.369632 -1.082344 -0.272484 12 1 0 -2.313189 -0.438126 -1.957892 13 1 0 -2.804630 1.742824 -3.024831 14 1 0 -0.001387 -1.775314 -1.060237 15 16 0 2.029431 -0.325535 0.622857 16 8 0 2.655423 -0.733995 -0.635909 17 8 0 0.555091 -1.123553 0.813640 18 1 0 -1.290035 -1.502310 0.186847 19 1 0 2.172406 2.017942 0.050206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.436711 1.408878 0.000000 4 C 2.808216 2.426851 1.404794 0.000000 5 C 2.415801 2.785400 2.428777 1.406351 0.000000 6 C 1.399981 2.417880 2.813035 2.434813 1.393533 7 H 4.206516 2.937447 2.136285 3.112224 4.332596 8 H 1.088801 2.155714 3.422145 3.897013 3.403164 9 H 2.150286 1.088830 2.164929 3.413306 3.874215 10 C 3.777411 2.483764 1.490440 2.543813 3.818473 11 C 4.310892 3.838295 2.566992 1.505291 2.478983 12 H 3.401659 3.875213 3.415520 2.163958 1.089828 13 H 2.161766 3.404701 3.901301 3.420164 2.156472 14 H 4.786346 4.413491 3.222681 2.162151 2.852435 15 S 5.185173 4.061470 2.779934 3.078613 4.464351 16 O 5.365192 4.377286 3.252204 3.424383 4.626314 17 O 5.126475 4.303944 2.899108 2.469099 3.730738 18 H 4.820360 4.522197 3.352107 2.178157 2.750599 19 H 4.012827 2.644600 2.151854 3.392254 4.540316 6 7 8 9 10 6 C 0.000000 7 H 4.775159 0.000000 8 H 2.161221 5.003215 0.000000 9 H 3.402527 2.986622 2.476058 0.000000 10 C 4.302096 1.109561 4.639160 2.669653 0.000000 11 C 3.778794 3.545415 5.399443 4.725967 3.052005 12 H 2.150746 5.196089 4.300773 4.964017 4.703181 13 H 1.088268 5.840077 2.490854 4.301150 5.390255 14 H 4.149979 4.388988 5.849776 5.305869 3.699551 15 S 5.350599 2.401333 6.153254 4.405742 1.822913 16 O 5.470978 3.568114 6.294561 4.746502 2.660548 17 O 4.896917 2.942783 6.192309 4.958339 2.634666 18 H 4.095069 4.150762 5.886929 5.453274 3.893739 19 H 4.791778 1.773465 4.701862 2.431078 1.108194 11 12 13 14 15 11 C 0.000000 12 H 2.651986 0.000000 13 H 4.635321 2.477179 0.000000 14 H 1.111919 2.817496 4.908675 0.000000 15 S 2.670187 5.052850 6.399365 3.009798 0.000000 16 O 3.066657 5.149979 6.453972 2.884968 1.463967 17 O 1.427051 4.047002 5.851298 2.060552 1.687278 18 H 1.111080 2.603697 4.810381 1.813935 3.548768 19 H 4.022172 5.494115 5.856828 4.510793 2.416662 16 17 18 19 16 O 0.000000 17 O 2.581539 0.000000 18 H 4.102911 1.985149 0.000000 19 H 2.877015 3.614904 4.939570 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958102 -0.860566 -0.129039 2 6 0 1.718814 -1.443734 0.126656 3 6 0 0.559144 -0.652331 0.244061 4 6 0 0.662903 0.741204 0.100036 5 6 0 1.918165 1.319730 -0.159672 6 6 0 3.059700 0.528388 -0.271976 7 1 0 -0.800838 -1.537227 1.633708 8 1 0 3.846158 -1.483978 -0.219601 9 1 0 1.645770 -2.524779 0.234151 10 6 0 -0.727551 -1.342213 0.543881 11 6 0 -0.512312 1.679193 0.170369 12 1 0 2.000318 2.400123 -0.276826 13 1 0 4.025815 0.987493 -0.472403 14 1 0 -0.743539 2.090070 -0.836646 15 16 0 -2.201816 -0.385568 0.059751 16 8 0 -2.225604 -0.319556 -1.402533 17 8 0 -1.707534 1.098974 0.691201 18 1 0 -0.330672 2.516866 0.877340 19 1 0 -0.770637 -2.332840 0.049010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489093 0.7368917 0.6155539 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06587 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48779 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11164 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201246 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158022 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 0.805153 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847927 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.607010 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019430 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852918 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784047 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691582 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572238 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844781 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 0.807108 Mulliken charges: 1 1 C -0.119035 2 C -0.201246 3 C 0.103068 4 C -0.092843 5 C -0.142145 6 C -0.158022 7 H 0.194847 8 H 0.145599 9 H 0.152073 10 C -0.607010 11 C -0.019430 12 H 0.147639 13 H 0.149182 14 H 0.147082 15 S 1.215953 16 O -0.691582 17 O -0.572238 18 H 0.155219 19 H 0.192892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049174 3 C 0.103068 4 C -0.092843 5 C 0.005494 6 C -0.008840 10 C -0.219272 11 C 0.282871 15 S 1.215953 16 O -0.691582 17 O -0.572238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4438 Y= -0.9222 Z= 2.6669 Tot= 3.1697 N-N= 3.431200203577D+02 E-N=-6.145704675894D+02 KE=-3.440785996843D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|GCF14|09-Mar-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.1586802523,2.7599698205,-2.0607272822|C,-0.0845 487571,2.6357127063,-1.182035618|C,0.2044235584,1.4024576341,-0.565176 738|C,-0.6057058512,0.2895147679,-0.8453478552|C,-1.6863621491,0.42510 38716,-1.7350778547|C,-1.9651681909,1.6498614683,-2.3385439553|H,1.033 0229117,1.7249315994,1.3772819683|H,-1.3696757756,3.7183619957,-2.5323 771241|H,0.5406737338,3.502056121,-0.9720437423|C,1.3530486065,1.35019 23868,0.3831594143|C,-0.3696320967,-1.0823444278,-0.2724842926|H,-2.31 31892401,-0.4381262275,-1.9578923946|H,-2.8046297608,1.7428237428,-3.0 248311505|H,-0.001387353,-1.7753137567,-1.060236819|S,2.0294306411,-0. 3255351173,0.6228570712|O,2.6554231294,-0.7339948175,-0.6359090335|O,0 .5550905684,-1.1235525124,0.8136398046|H,-1.2900350758,-1.5023099501,0 .1868468317|H,2.1724063432,2.0179422948,0.05020633||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0780083|RMSD=7.220e-009|RMSF=1.532e-005|Dipole= -0.646038,0.8427789,0.6538743|PG=C01 [X(C8H8O2S1)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 13:43:13 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\gcf14\gaussain\exercise 3\endo product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1586802523,2.7599698205,-2.0607272822 C,0,-0.0845487571,2.6357127063,-1.182035618 C,0,0.2044235584,1.4024576341,-0.565176738 C,0,-0.6057058512,0.2895147679,-0.8453478552 C,0,-1.6863621491,0.4251038716,-1.7350778547 C,0,-1.9651681909,1.6498614683,-2.3385439553 H,0,1.0330229117,1.7249315994,1.3772819683 H,0,-1.3696757756,3.7183619957,-2.5323771241 H,0,0.5406737338,3.502056121,-0.9720437423 C,0,1.3530486065,1.3501923868,0.3831594143 C,0,-0.3696320967,-1.0823444278,-0.2724842926 H,0,-2.3131892401,-0.4381262275,-1.9578923946 H,0,-2.8046297608,1.7428237428,-3.0248311505 H,0,-0.001387353,-1.7753137567,-1.060236819 S,0,2.0294306411,-0.3255351173,0.6228570712 O,0,2.6554231294,-0.7339948175,-0.6359090335 O,0,0.5550905684,-1.1235525124,0.8136398046 H,0,-1.2900350758,-1.5023099501,0.1868468317 H,0,2.1724063432,2.0179422948,0.05020633 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6873 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9034 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0717 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0248 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8179 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6212 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2016 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8625 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9256 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5332 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7574 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6886 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8265 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6658 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5075 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7171 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1174 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1653 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6309 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6939 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9468 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4381 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1966 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.607 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5055 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 114.6825 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8322 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 107.855 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3699 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 102.1945 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 107.5825 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 97.2052 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.8098 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 117.8074 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0119 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8353 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8662 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0427 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1115 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9589 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7666 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0808 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0028 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8608 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8205 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.3158 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0813 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3686 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.8844 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8283 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7475 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -157.9884 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.2303 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.0708 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1934 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.9515 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.183 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6902 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.5894 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2838 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6791 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) 13.4715 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.2281 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6531 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -168.1963 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4397 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1981 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9546 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6753 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.172 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 67.8469 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -45.6311 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) -170.6594 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 75.8626 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -56.1874 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -169.6654 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,15) -48.568 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,15) 75.0098 calculate D2E/DX2 analytically ! ! D45 D(18,11,17,15) -169.7696 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) 60.9903 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,11) -50.6744 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158680 2.759970 -2.060727 2 6 0 -0.084549 2.635713 -1.182036 3 6 0 0.204424 1.402458 -0.565177 4 6 0 -0.605706 0.289515 -0.845348 5 6 0 -1.686362 0.425104 -1.735078 6 6 0 -1.965168 1.649861 -2.338544 7 1 0 1.033023 1.724932 1.377282 8 1 0 -1.369676 3.718362 -2.532377 9 1 0 0.540674 3.502056 -0.972044 10 6 0 1.353049 1.350192 0.383159 11 6 0 -0.369632 -1.082344 -0.272484 12 1 0 -2.313189 -0.438126 -1.957892 13 1 0 -2.804630 1.742824 -3.024831 14 1 0 -0.001387 -1.775314 -1.060237 15 16 0 2.029431 -0.325535 0.622857 16 8 0 2.655423 -0.733995 -0.635909 17 8 0 0.555091 -1.123553 0.813640 18 1 0 -1.290035 -1.502310 0.186847 19 1 0 2.172406 2.017942 0.050206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.436711 1.408878 0.000000 4 C 2.808216 2.426851 1.404794 0.000000 5 C 2.415801 2.785400 2.428777 1.406351 0.000000 6 C 1.399981 2.417880 2.813035 2.434813 1.393533 7 H 4.206516 2.937447 2.136285 3.112224 4.332596 8 H 1.088801 2.155714 3.422145 3.897013 3.403164 9 H 2.150286 1.088830 2.164929 3.413306 3.874215 10 C 3.777411 2.483764 1.490440 2.543813 3.818473 11 C 4.310892 3.838295 2.566992 1.505291 2.478983 12 H 3.401659 3.875213 3.415520 2.163958 1.089828 13 H 2.161766 3.404701 3.901301 3.420164 2.156472 14 H 4.786346 4.413491 3.222681 2.162151 2.852435 15 S 5.185173 4.061470 2.779934 3.078613 4.464351 16 O 5.365192 4.377286 3.252204 3.424383 4.626314 17 O 5.126475 4.303944 2.899108 2.469099 3.730738 18 H 4.820360 4.522197 3.352107 2.178157 2.750599 19 H 4.012827 2.644600 2.151854 3.392254 4.540316 6 7 8 9 10 6 C 0.000000 7 H 4.775159 0.000000 8 H 2.161221 5.003215 0.000000 9 H 3.402527 2.986622 2.476058 0.000000 10 C 4.302096 1.109561 4.639160 2.669653 0.000000 11 C 3.778794 3.545415 5.399443 4.725967 3.052005 12 H 2.150746 5.196089 4.300773 4.964017 4.703181 13 H 1.088268 5.840077 2.490854 4.301150 5.390255 14 H 4.149979 4.388988 5.849776 5.305869 3.699551 15 S 5.350599 2.401333 6.153254 4.405742 1.822913 16 O 5.470978 3.568114 6.294561 4.746502 2.660548 17 O 4.896917 2.942783 6.192309 4.958339 2.634666 18 H 4.095069 4.150762 5.886929 5.453274 3.893739 19 H 4.791778 1.773465 4.701862 2.431078 1.108194 11 12 13 14 15 11 C 0.000000 12 H 2.651986 0.000000 13 H 4.635321 2.477179 0.000000 14 H 1.111919 2.817496 4.908675 0.000000 15 S 2.670187 5.052850 6.399365 3.009798 0.000000 16 O 3.066657 5.149979 6.453972 2.884968 1.463967 17 O 1.427051 4.047002 5.851298 2.060552 1.687278 18 H 1.111080 2.603697 4.810381 1.813935 3.548768 19 H 4.022172 5.494115 5.856828 4.510793 2.416662 16 17 18 19 16 O 0.000000 17 O 2.581539 0.000000 18 H 4.102911 1.985149 0.000000 19 H 2.877015 3.614904 4.939570 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958102 -0.860566 -0.129039 2 6 0 1.718814 -1.443734 0.126656 3 6 0 0.559144 -0.652331 0.244061 4 6 0 0.662903 0.741204 0.100036 5 6 0 1.918165 1.319730 -0.159672 6 6 0 3.059700 0.528388 -0.271976 7 1 0 -0.800838 -1.537227 1.633708 8 1 0 3.846158 -1.483978 -0.219601 9 1 0 1.645770 -2.524779 0.234151 10 6 0 -0.727551 -1.342213 0.543881 11 6 0 -0.512312 1.679193 0.170369 12 1 0 2.000318 2.400123 -0.276826 13 1 0 4.025815 0.987493 -0.472403 14 1 0 -0.743539 2.090070 -0.836646 15 16 0 -2.201816 -0.385568 0.059751 16 8 0 -2.225604 -0.319556 -1.402533 17 8 0 -1.707534 1.098974 0.691201 18 1 0 -0.330672 2.516866 0.877340 19 1 0 -0.770637 -2.332840 0.049010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489093 0.7368917 0.6155539 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 343.1200203577 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\gcf14\gaussain\exercise 3\endo product.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) = -0.780082520568E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06587 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48779 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11164 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201246 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158022 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 0.805153 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847927 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.607010 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019430 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852918 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784047 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691582 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572238 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844781 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 0.807108 Mulliken charges: 1 1 C -0.119035 2 C -0.201246 3 C 0.103068 4 C -0.092843 5 C -0.142145 6 C -0.158022 7 H 0.194847 8 H 0.145599 9 H 0.152073 10 C -0.607010 11 C -0.019430 12 H 0.147639 13 H 0.149182 14 H 0.147082 15 S 1.215953 16 O -0.691582 17 O -0.572238 18 H 0.155219 19 H 0.192892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049174 3 C 0.103068 4 C -0.092843 5 C 0.005494 6 C -0.008840 10 C -0.219272 11 C 0.282871 15 S 1.215953 16 O -0.691582 17 O -0.572238 APT charges: 1 1 C -0.133465 2 C -0.242718 3 C 0.192398 4 C -0.109847 5 C -0.124399 6 C -0.241857 7 H 0.200791 8 H 0.180704 9 H 0.178505 10 C -0.813883 11 C 0.083914 12 H 0.170479 13 H 0.188376 14 H 0.113348 15 S 1.564520 16 O -0.775249 17 O -0.781181 18 H 0.131709 19 H 0.217866 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047239 2 C -0.064213 3 C 0.192398 4 C -0.109847 5 C 0.046080 6 C -0.053481 10 C -0.395226 11 C 0.328971 15 S 1.564520 16 O -0.775249 17 O -0.781181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4438 Y= -0.9222 Z= 2.6669 Tot= 3.1697 N-N= 3.431200203577D+02 E-N=-6.145704676195D+02 KE=-3.440785996892D+01 Exact polarizability: 119.851 -0.591 102.533 -1.165 -0.669 50.084 Approx polarizability: 87.929 0.844 93.856 -2.983 -0.599 44.285 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5752 -1.0255 -0.1199 0.1441 0.5169 1.2185 Low frequencies --- 27.7586 97.1926 141.2730 Diagonal vibrational polarizability: 186.0142883 49.2296608 59.4517925 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 -- 27.7583 97.1926 141.2730 Red. masses -- 4.1152 5.3683 2.9700 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6997 9.0970 11.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 2 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.12 3 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 4 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 5 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.10 6 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 7 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 8 1 0.09 0.04 0.22 0.05 0.05 0.28 0.05 0.01 0.15 9 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.21 10 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 12 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 0.01 -0.02 -0.18 13 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 -0.02 -0.19 14 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 15 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 16 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 17 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 18 1 0.01 0.11 -0.37 0.00 -0.03 -0.05 0.10 -0.19 0.50 19 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 0.03 0.06 -0.25 4 5 6 A A A Frequencies -- 225.5119 254.8836 294.3552 Red. masses -- 3.1029 3.3807 7.3359 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3584 3.3124 19.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 3 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 4 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 5 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 6 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 7 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 8 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 9 1 0.07 0.03 0.28 0.02 0.01 0.00 -0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 0.02 0.12 0.16 -0.04 0.08 -0.09 11 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 12 1 0.04 0.03 0.28 0.07 0.01 -0.02 0.24 0.06 0.05 13 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 14 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 15 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 16 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 17 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 18 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 -0.08 0.23 -0.21 19 1 0.07 0.05 -0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 7 8 9 A A A Frequencies -- 338.9509 393.0101 410.0785 Red. masses -- 5.8827 9.0050 2.4853 Frc consts -- 0.3982 0.8195 0.2462 IR Inten -- 20.3304 26.2935 12.1154 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.19 0.04 -0.02 0.02 0.00 0.06 2 6 0.15 -0.05 -0.01 -0.13 -0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 -0.22 0.02 -0.09 -0.05 0.13 0.03 0.03 0.18 4 6 -0.01 -0.21 0.03 -0.12 -0.04 0.00 0.05 0.03 0.20 5 6 -0.11 -0.02 0.02 -0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 -0.02 0.14 -0.01 -0.20 0.05 0.11 0.03 0.00 0.03 7 1 -0.18 0.19 0.08 -0.12 -0.14 0.10 -0.11 -0.19 -0.05 8 1 0.16 0.24 -0.04 -0.17 0.08 -0.13 0.02 0.00 0.12 9 1 0.32 -0.06 -0.03 -0.10 -0.06 -0.08 -0.09 -0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 -0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 -0.01 0.09 0.17 -0.05 -0.01 -0.03 0.00 12 1 -0.28 -0.01 0.05 -0.25 0.03 -0.11 -0.06 -0.05 -0.54 13 1 -0.08 0.26 -0.02 -0.18 0.07 0.24 0.03 -0.01 0.05 14 1 0.04 -0.26 -0.07 0.09 0.24 -0.01 0.05 -0.26 -0.12 15 16 -0.07 0.19 -0.06 0.31 -0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.02 -0.16 -0.08 -0.22 0.02 -0.04 -0.01 0.00 -0.01 17 8 0.09 0.02 0.16 0.25 0.01 -0.01 -0.02 0.00 0.00 18 1 0.20 -0.02 -0.18 0.16 0.14 -0.03 -0.12 0.14 -0.17 19 1 -0.26 -0.04 0.18 0.07 -0.24 0.19 0.06 0.08 -0.18 10 11 12 A A A Frequencies -- 437.0314 454.8259 568.7164 Red. masses -- 6.2557 2.6998 6.2534 Frc consts -- 0.7040 0.3291 1.1917 IR Inten -- 21.7481 1.4263 1.5831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 3 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.13 -0.18 0.00 0.05 4 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 5 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 6 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 7 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 8 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 9 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 10 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 11 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 12 1 -0.05 0.07 -0.12 0.00 0.06 0.23 0.06 -0.26 0.17 13 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 14 1 0.28 0.24 0.08 0.14 -0.09 -0.07 -0.14 0.18 0.01 15 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 16 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 17 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 18 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 19 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 13 14 15 A A A Frequencies -- 613.8857 639.2145 663.1552 Red. masses -- 6.2106 3.4232 5.8178 Frc consts -- 1.3790 0.8241 1.5074 IR Inten -- 36.0471 26.2922 68.1446 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.01 -0.02 0.01 0.08 0.02 0.00 -0.06 2 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 -0.02 0.10 0.06 3 6 0.14 0.03 0.09 0.03 0.03 0.19 -0.08 0.00 -0.19 4 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 0.04 0.19 5 6 -0.18 -0.07 0.07 0.05 0.05 0.07 -0.02 -0.07 -0.05 6 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 0.05 -0.02 0.05 7 1 0.05 0.06 -0.02 -0.11 -0.34 0.00 0.12 0.21 0.04 8 1 0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 -0.09 -0.12 9 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 0.01 0.12 0.34 10 6 0.08 0.08 -0.01 0.03 0.00 0.10 -0.01 -0.03 -0.02 11 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 -0.08 -0.08 0.03 12 1 -0.07 -0.08 0.04 0.10 0.07 0.39 -0.05 -0.09 -0.32 13 1 -0.30 0.09 -0.10 0.02 -0.06 -0.20 0.04 0.04 0.13 14 1 -0.03 0.48 0.05 -0.19 0.14 0.10 -0.03 -0.23 -0.06 15 16 -0.13 0.02 0.02 0.05 0.10 0.01 0.09 0.18 0.05 16 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 0.05 17 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 -0.03 -0.32 -0.17 18 1 -0.13 0.07 0.18 0.00 -0.32 0.19 -0.46 -0.01 0.02 19 1 0.12 0.12 -0.07 0.05 0.15 -0.23 -0.17 -0.10 0.20 16 17 18 A A A Frequencies -- 746.9743 792.7622 828.0742 Red. masses -- 4.9288 1.2673 4.6010 Frc consts -- 1.6203 0.4693 1.8588 IR Inten -- 22.7509 47.8402 13.0624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 2 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 3 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 4 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 5 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.11 0.02 6 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 7 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 8 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 9 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 10 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 11 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 12 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 13 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 14 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 15 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 16 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 17 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 18 1 0.11 -0.15 0.08 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 1 -0.22 0.32 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 19 20 21 A A A Frequencies -- 854.8538 873.4838 897.4980 Red. masses -- 1.9683 2.7161 1.4066 Frc consts -- 0.8475 1.2210 0.6676 IR Inten -- 41.2848 16.6385 10.1668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.10 0.03 0.01 -0.02 -0.01 -0.06 2 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 -0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 0.09 0.05 0.01 0.01 0.05 4 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 0.02 0.01 0.09 6 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 0.03 7 1 0.38 -0.47 0.03 0.22 0.38 -0.02 -0.12 0.18 -0.02 8 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 0.07 -0.25 0.06 0.06 0.51 10 6 0.10 0.10 0.15 0.22 -0.03 -0.11 0.02 -0.02 -0.05 11 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 -0.06 12 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.32 -0.09 -0.05 -0.53 13 1 -0.03 0.03 -0.31 0.03 0.08 0.26 -0.03 -0.02 -0.18 14 1 0.04 0.00 0.00 0.12 -0.08 -0.01 -0.04 0.19 0.05 15 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 16 8 -0.02 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 17 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.02 18 1 0.05 -0.04 0.01 0.16 -0.12 0.01 0.11 -0.19 0.12 19 1 0.02 0.33 -0.40 0.43 -0.16 0.22 0.12 -0.10 0.11 22 23 24 A A A Frequencies -- 943.8456 971.1542 984.4297 Red. masses -- 1.6090 1.7348 1.7161 Frc consts -- 0.8445 0.9640 0.9799 IR Inten -- 2.2902 8.7353 0.4698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.02 0.00 -0.10 -0.02 -0.01 -0.13 2 6 -0.02 -0.01 -0.10 0.01 0.01 0.09 0.01 0.01 0.07 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.08 -0.02 -0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 -0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 0.01 0.09 0.00 0.00 0.00 0.02 0.01 0.15 7 1 -0.17 0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 0.01 8 1 -0.04 -0.01 -0.19 0.08 0.05 0.47 0.09 0.04 0.52 9 1 0.08 0.04 0.47 -0.06 -0.04 -0.41 -0.04 -0.02 -0.25 10 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.03 0.11 0.05 0.04 0.13 -0.02 -0.01 -0.05 12 1 0.03 0.01 0.29 -0.08 -0.05 -0.43 0.08 0.05 0.43 13 1 -0.09 -0.03 -0.50 -0.02 0.02 -0.01 -0.09 -0.06 -0.58 14 1 0.05 -0.35 -0.08 0.01 -0.38 -0.08 0.01 0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 18 1 -0.12 0.29 -0.22 -0.10 0.33 -0.25 0.03 -0.12 0.09 19 1 0.15 -0.04 0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0308 1070.2601 1092.8989 Red. masses -- 2.3419 5.3118 1.7057 Frc consts -- 1.5446 3.5849 1.2004 IR Inten -- 94.7002 124.8858 40.1430 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 0.02 -0.01 -0.05 0.01 2 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 -0.07 0.09 -0.11 0.17 0.03 -0.02 0.04 0.07 4 6 0.05 0.05 -0.03 -0.12 -0.16 0.02 -0.03 -0.05 0.00 5 6 -0.07 0.01 0.01 0.17 0.00 -0.03 0.05 0.02 -0.01 6 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 0.05 0.00 7 1 0.66 0.12 0.05 0.15 0.10 0.02 0.71 0.06 0.04 8 1 -0.12 -0.14 0.03 0.27 0.29 -0.06 0.05 0.03 0.00 9 1 0.13 0.04 0.10 -0.38 0.00 0.10 -0.16 0.03 0.10 10 6 0.00 -0.01 -0.06 -0.06 0.00 -0.04 -0.01 -0.01 -0.03 11 6 0.02 0.00 0.00 0.06 0.08 -0.02 -0.01 0.01 0.01 12 1 0.15 -0.01 0.01 -0.40 0.05 0.06 -0.13 0.04 0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.00 14 1 -0.03 -0.01 0.01 0.06 -0.06 -0.06 -0.02 -0.01 0.00 15 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 0.13 17 8 -0.01 0.00 0.00 -0.05 -0.05 0.02 0.00 0.00 0.00 18 1 -0.06 0.01 0.01 0.08 0.04 -0.03 0.07 0.04 -0.05 19 1 -0.58 -0.05 0.08 0.16 -0.09 0.13 -0.59 0.01 0.02 28 29 30 A A A Frequencies -- 1114.7158 1151.5007 1155.3883 Red. masses -- 5.7535 1.2217 1.3541 Frc consts -- 4.2122 0.9544 1.0650 IR Inten -- 37.0807 4.8655 4.0755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 0.01 2 6 -0.02 0.11 -0.01 0.00 0.04 0.00 0.05 0.05 -0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 -0.02 0.00 0.01 4 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 0.02 0.01 0.00 0.00 -0.08 -0.05 0.02 7 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 0.09 0.00 0.00 8 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 0.17 0.40 -0.06 9 1 0.24 0.07 -0.05 0.03 0.03 -0.02 0.48 0.02 -0.08 10 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 11 6 0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 0.03 -0.28 0.07 0.01 0.39 -0.09 -0.06 13 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 0.16 -0.52 0.02 14 1 -0.26 0.10 0.00 0.59 0.07 -0.14 0.19 0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 0.01 0.01 0.01 18 1 0.61 0.10 -0.18 -0.58 0.00 0.17 -0.16 -0.01 0.04 19 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.5159 1204.4577 1235.0033 Red. masses -- 1.3678 1.1579 1.1519 Frc consts -- 1.0891 0.9897 1.0351 IR Inten -- 22.2839 39.4435 43.9823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 4 6 0.02 0.05 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 8 1 0.26 0.38 -0.08 0.06 0.12 -0.02 -0.14 -0.21 0.04 9 1 -0.28 -0.03 0.05 -0.27 0.04 0.02 0.35 -0.05 -0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 11 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 12 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.28 -0.01 -0.04 13 1 -0.24 0.48 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 -0.01 0.05 -0.07 19 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 0.27 0.16 -0.39 34 35 36 A A A Frequencies -- 1242.6900 1245.3125 1275.8096 Red. masses -- 1.1653 1.2206 1.4368 Frc consts -- 1.0602 1.1153 1.3779 IR Inten -- 19.1828 4.0633 45.7850 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 -0.05 -0.04 0.01 2 6 -0.05 0.01 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 3 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.05 0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 0.01 0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 0.01 7 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 -0.24 -0.11 -0.05 8 1 0.24 0.32 -0.07 -0.22 -0.28 0.06 0.02 0.06 -0.01 9 1 -0.14 0.01 0.02 0.02 0.00 0.00 0.31 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.10 0.02 -0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 0.01 0.00 12 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 -0.20 -0.01 0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 -0.22 0.35 0.00 14 1 -0.14 0.48 0.25 0.18 0.47 0.18 -0.48 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 -0.01 -0.02 0.01 0.03 0.04 -0.01 18 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 -0.41 -0.01 0.14 19 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 -0.35 -0.03 0.12 37 38 39 A A A Frequencies -- 1282.0949 1304.2976 1347.7524 Red. masses -- 2.0751 1.3124 4.2151 Frc consts -- 2.0097 1.3154 4.5111 IR Inten -- 32.9165 16.5063 1.8480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 2 6 0.01 -0.06 0.00 -0.05 0.00 0.01 0.14 0.11 -0.03 3 6 0.06 0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 4 6 -0.05 0.16 -0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 5 6 -0.03 -0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 7 1 0.00 0.10 0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 8 1 -0.06 -0.10 0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 9 1 0.60 -0.10 -0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 10 6 -0.09 -0.07 0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 11 6 0.14 -0.07 -0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 12 1 -0.65 0.02 0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 14 1 -0.06 0.01 0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.09 -0.04 0.02 0.52 0.05 -0.20 0.14 0.07 -0.09 19 1 -0.09 0.01 -0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8760 1535.3466 1645.0531 Red. masses -- 4.6879 4.9080 10.3995 Frc consts -- 6.0326 6.8166 16.5814 IR Inten -- 18.4786 35.5535 0.9598 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.04 0.00 0.23 -0.02 -0.08 0.20 -0.01 2 6 0.00 -0.18 0.02 0.20 -0.08 -0.03 0.26 -0.13 -0.03 3 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 -0.17 0.44 -0.01 4 6 0.26 0.05 -0.05 -0.17 0.19 0.01 0.11 -0.32 0.01 5 6 -0.06 -0.17 0.03 0.20 0.04 -0.04 -0.34 0.19 0.04 6 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 0.26 -0.40 -0.01 7 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 8 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 9 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.02 -0.04 0.01 10 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.18 0.07 -0.03 13 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.03 0.14 -0.01 14 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 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 0.07 0.02 -0.05 0.11 -0.05 0.02 -0.12 0.04 -0.03 19 1 -0.12 0.00 0.00 0.09 0.02 -0.03 -0.20 0.00 0.04 43 44 45 A A A Frequencies -- 1647.6164 2647.9776 2663.4973 Red. masses -- 10.6762 1.0840 1.0861 Frc consts -- 17.0758 4.4783 4.5396 IR Inten -- 16.7082 51.2158 102.2524 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 8 1 -0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.01 0.02 0.17 -0.34 0.73 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.02 0.01 0.09 0.45 0.33 0.00 0.00 0.00 19 1 -0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 0.27 46 47 48 A A A Frequencies -- 2711.6425 2732.0707 2747.7638 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6093 4.7578 IR Inten -- 65.5980 102.8976 25.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 7 1 0.00 0.00 0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.04 10 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 11 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 14 1 0.12 -0.20 0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.62 -0.51 0.01 0.03 0.02 0.00 0.02 0.02 19 1 0.00 -0.03 -0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 49 50 51 A A A Frequencies -- 2752.4986 2757.7635 2767.2893 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.4149 206.1981 130.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 8 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 9 1 -0.03 -0.43 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 13 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.25 -0.11 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 19 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 839.840552449.126882931.89817 X 0.99998 -0.00115 -0.00654 Y 0.00098 0.99966 -0.02609 Z 0.00656 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14891 0.73689 0.61555 Zero-point vibrational energy 355781.6 (Joules/Mol) 85.03385 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.94 139.84 203.26 324.46 366.72 (Kelvin) 423.51 487.67 565.45 590.01 628.79 654.39 818.25 883.24 919.69 954.13 1074.73 1140.61 1191.41 1229.94 1256.75 1291.30 1357.98 1397.27 1416.37 1522.27 1539.86 1572.44 1603.83 1656.75 1662.34 1672.60 1732.94 1776.89 1787.95 1791.72 1835.60 1844.65 1876.59 1939.11 2126.33 2209.02 2366.86 2370.55 3809.84 3832.17 3901.44 3930.84 3953.41 3960.23 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099701 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.351 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.907 Vibration 1 0.593 1.984 5.984 Vibration 2 0.603 1.951 3.510 Vibration 3 0.615 1.912 2.787 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.138351D-45 -45.859019 -105.594293 Total V=0 0.295904D+17 16.471151 37.926226 Vib (Bot) 0.183841D-59 -59.735558 -137.546205 Vib (Bot) 1 0.745974D+01 0.872724 2.009521 Vib (Bot) 2 0.211269D+01 0.324835 0.747961 Vib (Bot) 3 0.143881D+01 0.158005 0.363820 Vib (Bot) 4 0.875084D+00 -0.057950 -0.133435 Vib (Bot) 5 0.763943D+00 -0.116939 -0.269262 Vib (Bot) 6 0.648117D+00 -0.188347 -0.433684 Vib (Bot) 7 0.548186D+00 -0.261072 -0.601141 Vib (Bot) 8 0.455824D+00 -0.341203 -0.785648 Vib (Bot) 9 0.431410D+00 -0.365110 -0.840697 Vib (Bot) 10 0.396491D+00 -0.401767 -0.925103 Vib (Bot) 11 0.375559D+00 -0.425322 -0.979340 Vib (Bot) 12 0.270962D+00 -0.567092 -1.305777 Vib (Bot) 13 0.239757D+00 -0.620228 -1.428129 Vib (V=0) 0.393198D+03 2.594612 5.974314 Vib (V=0) 1 0.797648D+01 0.901811 2.076498 Vib (V=0) 2 0.267105D+01 0.426682 0.982471 Vib (V=0) 3 0.202322D+01 0.306042 0.704689 Vib (V=0) 4 0.150786D+01 0.178360 0.410688 Vib (V=0) 5 0.141302D+01 0.150149 0.345730 Vib (V=0) 6 0.131857D+01 0.120103 0.276547 Vib (V=0) 7 0.124196D+01 0.094108 0.216692 Vib (V=0) 8 0.117659D+01 0.070626 0.162621 Vib (V=0) 9 0.116039D+01 0.064604 0.148756 Vib (V=0) 10 0.113813D+01 0.056190 0.129383 Vib (V=0) 11 0.112534D+01 0.051282 0.118081 Vib (V=0) 12 0.106870D+01 0.028856 0.066444 Vib (V=0) 13 0.105451D+01 0.023052 0.053078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879073D+06 5.944025 13.686623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014032 0.000007020 0.000006041 2 6 -0.000014769 0.000011915 -0.000014769 3 6 -0.000009109 -0.000036285 0.000001776 4 6 0.000023859 0.000002394 0.000019371 5 6 -0.000003883 0.000012495 -0.000006615 6 6 -0.000005737 -0.000018072 0.000002701 7 1 0.000001002 -0.000004145 0.000009476 8 1 -0.000001386 -0.000001272 0.000000105 9 1 -0.000000327 0.000002429 0.000003504 10 6 0.000016281 0.000032791 -0.000023081 11 6 -0.000042297 0.000021804 -0.000046270 12 1 -0.000000108 -0.000004027 -0.000000719 13 1 0.000003207 -0.000000518 0.000001073 14 1 0.000006010 -0.000002491 -0.000003250 15 16 -0.000004633 -0.000002114 0.000022750 16 8 -0.000001317 -0.000007637 -0.000013894 17 8 0.000030199 -0.000009379 0.000031224 18 1 0.000000610 0.000004830 0.000003330 19 1 -0.000011632 -0.000009738 0.000007246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046270 RMS 0.000015318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040093 RMS 0.000007097 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04578 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10663 0.10921 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16694 0.19258 0.20707 0.24242 0.24998 Eigenvalues --- 0.25241 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37867 0.40885 Eigenvalues --- 0.48206 0.49700 0.52475 0.53134 0.53989 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 65.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023098 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00001 0.00000 -0.00007 -0.00007 2.63290 R2 2.64558 0.00001 0.00000 0.00007 0.00007 2.64565 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66239 0.00002 0.00000 0.00009 0.00009 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65468 -0.00002 0.00000 -0.00010 -0.00010 2.65458 R7 2.81652 0.00001 0.00000 0.00000 0.00000 2.81652 R8 2.65762 0.00000 0.00000 0.00007 0.00007 2.65769 R9 2.84459 -0.00002 0.00000 -0.00008 -0.00008 2.84451 R10 2.63340 -0.00001 0.00000 -0.00008 -0.00008 2.63332 R11 2.05948 0.00000 0.00000 0.00002 0.00002 2.05949 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09677 0.00001 0.00000 0.00003 0.00003 2.09679 R14 3.44481 0.00001 0.00000 0.00009 0.00009 3.44490 R15 2.09418 -0.00002 0.00000 -0.00009 -0.00009 2.09409 R16 2.10122 0.00001 0.00000 0.00001 0.00001 2.10124 R17 2.69674 0.00004 0.00000 0.00017 0.00017 2.69690 R18 2.09964 0.00000 0.00000 -0.00001 -0.00001 2.09963 R19 2.76650 0.00001 0.00000 0.00004 0.00004 2.76654 R20 3.18849 0.00000 0.00000 -0.00001 -0.00001 3.18848 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09565 0.00000 0.00000 0.00004 0.00004 2.09569 A3 2.09483 0.00000 0.00000 -0.00004 -0.00004 2.09479 A4 2.10867 0.00000 0.00000 0.00001 0.00001 2.10868 A5 2.08673 0.00000 0.00000 0.00004 0.00004 2.08676 A6 2.08778 0.00000 0.00000 -0.00004 -0.00004 2.08774 A7 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A8 2.05709 0.00000 0.00000 -0.00001 -0.00001 2.05707 A9 2.14546 0.00001 0.00000 0.00003 0.00003 2.14548 A10 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A11 2.15997 0.00001 0.00000 0.00009 0.00009 2.16006 A12 2.03660 -0.00001 0.00000 -0.00009 -0.00009 2.03651 A13 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A14 2.08856 0.00000 0.00000 -0.00004 -0.00004 2.08852 A15 2.08580 0.00000 0.00000 0.00004 0.00004 2.08584 A16 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A17 2.09644 0.00000 0.00000 -0.00003 -0.00003 2.09642 A18 2.09728 0.00000 0.00000 0.00003 0.00003 2.09731 A19 1.91342 0.00001 0.00000 0.00006 0.00006 1.91348 A20 1.98433 -0.00001 0.00000 -0.00008 -0.00008 1.98425 A21 1.93639 0.00000 0.00000 0.00006 0.00006 1.93645 A22 1.87515 -0.00001 0.00000 -0.00011 -0.00011 1.87503 A23 1.85348 0.00000 0.00000 0.00004 0.00004 1.85352 A24 1.89555 0.00001 0.00000 0.00004 0.00004 1.89559 A25 1.92868 0.00000 0.00000 0.00006 0.00006 1.92875 A26 2.00159 0.00000 0.00000 -0.00001 -0.00001 2.00157 A27 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A28 1.88242 0.00000 0.00000 -0.00009 -0.00009 1.88234 A29 1.90886 0.00000 0.00000 0.00010 0.00010 1.90897 A30 1.78363 0.00000 0.00000 -0.00007 -0.00007 1.78357 A31 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A32 1.69655 0.00000 0.00000 0.00004 0.00004 1.69659 A33 1.91654 -0.00001 0.00000 -0.00015 -0.00015 1.91639 A34 2.05613 -0.00001 0.00000 -0.00010 -0.00010 2.05603 D1 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D2 3.13872 0.00000 0.00000 0.00005 0.00005 3.13877 D3 -3.13926 0.00000 0.00000 0.00002 0.00002 -3.13924 D4 -0.00075 0.00000 0.00000 0.00005 0.00005 -0.00070 D5 -0.00195 0.00000 0.00000 0.00009 0.00009 -0.00185 D6 -3.14088 0.00000 0.00000 0.00009 0.00009 -3.14078 D7 3.13752 0.00000 0.00000 0.00010 0.00010 3.13762 D8 -0.00141 0.00000 0.00000 0.00010 0.00010 -0.00131 D9 0.00005 0.00000 0.00000 -0.00019 -0.00019 -0.00014 D10 -3.12171 0.00000 0.00000 -0.00024 -0.00024 -3.12195 D11 -3.13846 0.00000 0.00000 -0.00021 -0.00021 -3.13867 D12 0.02297 0.00000 0.00000 -0.00027 -0.00027 0.02270 D13 0.00142 0.00000 0.00000 0.00022 0.00022 0.00164 D14 3.11312 0.00000 0.00000 0.00028 0.00028 3.11340 D15 3.12212 0.00000 0.00000 0.00028 0.00028 3.12240 D16 -0.04936 0.00000 0.00000 0.00034 0.00034 -0.04902 D17 1.42676 0.00000 0.00000 0.00003 0.00003 1.42680 D18 -2.75742 -0.00001 0.00000 -0.00012 -0.00012 -2.75754 D19 -0.61488 0.00000 0.00000 -0.00009 -0.00009 -0.61497 D20 -1.69420 0.00000 0.00000 -0.00002 -0.00002 -1.69423 D21 0.40480 -0.00001 0.00000 -0.00018 -0.00018 0.40462 D22 2.54733 0.00000 0.00000 -0.00014 -0.00014 2.54719 D23 -0.00319 0.00000 0.00000 -0.00010 -0.00010 -0.00330 D24 3.13619 0.00000 0.00000 -0.00013 -0.00013 3.13606 D25 -3.11697 0.00000 0.00000 -0.00016 -0.00016 -3.11714 D26 0.02241 0.00000 0.00000 -0.00019 -0.00019 0.02222 D27 -1.89681 0.00000 0.00000 -0.00021 -0.00021 -1.89702 D28 0.23512 0.00000 0.00000 -0.00028 -0.00028 0.23484 D29 2.25546 0.00000 0.00000 -0.00038 -0.00038 2.25507 D30 1.21568 0.00000 0.00000 -0.00015 -0.00015 1.21553 D31 -2.93558 0.00000 0.00000 -0.00022 -0.00022 -2.93580 D32 -0.91524 0.00000 0.00000 -0.00032 -0.00032 -0.91557 D33 0.00346 0.00000 0.00000 -0.00005 -0.00005 0.00340 D34 -3.14080 0.00000 0.00000 -0.00006 -0.00006 -3.14086 D35 -3.13593 0.00000 0.00000 -0.00003 -0.00003 -3.13596 D36 0.00300 0.00000 0.00000 -0.00003 -0.00003 0.00297 D37 1.18415 -0.00001 0.00000 -0.00020 -0.00020 1.18395 D38 -0.79641 0.00000 0.00000 -0.00005 -0.00005 -0.79646 D39 -2.97857 0.00000 0.00000 -0.00026 -0.00026 -2.97882 D40 1.32405 0.00000 0.00000 -0.00010 -0.00010 1.32395 D41 -0.98066 -0.00001 0.00000 -0.00025 -0.00025 -0.98091 D42 -2.96122 0.00000 0.00000 -0.00010 -0.00010 -2.96132 D43 -0.84767 0.00000 0.00000 0.00010 0.00010 -0.84757 D44 1.30917 0.00000 0.00000 0.00011 0.00011 1.30928 D45 -2.96304 0.00000 0.00000 0.00016 0.00016 -2.96287 D46 1.06448 0.00000 0.00000 0.00006 0.00006 1.06454 D47 -0.88444 0.00000 0.00000 0.00008 0.00008 -0.88435 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.885137D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9034 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0717 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0248 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8179 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6212 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2016 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8625 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9256 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5332 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7574 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6886 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8265 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6658 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5075 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7171 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1174 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1653 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6309 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6939 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9468 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4381 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1966 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.607 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5055 -DE/DX = 0.0 ! ! A26 A(4,11,17) 114.6825 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8322 -DE/DX = 0.0 ! ! A28 A(14,11,17) 107.855 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3699 -DE/DX = 0.0 ! ! A30 A(17,11,18) 102.1945 -DE/DX = 0.0 ! ! A31 A(10,15,16) 107.5825 -DE/DX = 0.0 ! ! A32 A(10,15,17) 97.2052 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8098 -DE/DX = 0.0 ! ! A34 A(11,17,15) 117.8074 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0119 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8353 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0427 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1115 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9589 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7666 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0808 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0028 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8608 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8205 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.3158 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0813 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3686 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8844 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8283 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7475 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -157.9884 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2303 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0708 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1934 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9515 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.183 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6902 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5894 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2838 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6791 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 13.4715 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2281 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6531 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -168.1963 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4397 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1981 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9546 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6753 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.172 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 67.8469 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -45.6311 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -170.6594 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 75.8626 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -56.1874 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -169.6654 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) -48.568 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 75.0098 -DE/DX = 0.0 ! ! D45 D(18,11,17,15) -169.7696 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 60.9903 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 13:43:20 2017.