Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7992. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altlef t_frozents_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5418 -0.12883 1.71611 C -0.24735 1.00417 0.83911 C 0.66659 -1.55886 0.19282 C -0.17105 -1.3624 1.33532 H -1.0044 0.12039 2.66404 H -0.27683 -2.26254 1.92261 H 0.94193 -2.58204 -0.13095 H -0.56949 1.99778 1.19846 S -1.4569 0.38566 -0.89133 O -0.87561 -0.96565 -1.25967 O -2.82165 0.2261 -0.40908 C 1.52689 -0.42753 -0.18553 C 2.75979 -0.76044 -0.56736 H 3.0526 -1.77012 -0.8208 H 3.57071 -0.05034 -0.65654 C 1.07026 0.94016 0.17061 C 1.79799 2.05059 0.02192 H 2.80303 2.05492 -0.37541 H 1.44885 3.03613 0.29148 The following ModRedundant input section has been read: B 3 10 F B 2 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4627 estimate D2E/DX2 ! ! R2 R(1,4) 1.3432 estimate D2E/DX2 ! ! R3 R(1,5) 1.0838 estimate D2E/DX2 ! ! R4 R(2,8) 1.1046 estimate D2E/DX2 ! ! R5 R(2,9) 2.2 Frozen ! ! R6 R(2,16) 1.4789 estimate D2E/DX2 ! ! R7 R(3,4) 1.4302 estimate D2E/DX2 ! ! R8 R(3,7) 1.1079 estimate D2E/DX2 ! ! R9 R(3,10) 2.2 Frozen ! ! R10 R(3,12) 1.4708 estimate D2E/DX2 ! ! R11 R(4,6) 1.08 estimate D2E/DX2 ! ! R12 R(9,10) 1.5165 estimate D2E/DX2 ! ! R13 R(9,11) 1.4562 estimate D2E/DX2 ! ! R14 R(12,13) 1.3329 estimate D2E/DX2 ! ! R15 R(12,16) 1.4852 estimate D2E/DX2 ! ! R16 R(13,14) 1.0814 estimate D2E/DX2 ! ! R17 R(13,15) 1.0816 estimate D2E/DX2 ! ! R18 R(16,17) 1.336 estimate D2E/DX2 ! ! R19 R(17,18) 1.0807 estimate D2E/DX2 ! ! R20 R(17,19) 1.0797 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.0675 estimate D2E/DX2 ! ! A2 A(2,1,5) 115.6073 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2355 estimate D2E/DX2 ! ! A4 A(1,2,8) 116.2952 estimate D2E/DX2 ! ! A5 A(1,2,9) 98.2305 estimate D2E/DX2 ! ! A6 A(1,2,16) 114.6355 estimate D2E/DX2 ! ! A7 A(8,2,9) 110.3919 estimate D2E/DX2 ! ! A8 A(8,2,16) 116.4758 estimate D2E/DX2 ! ! A9 A(9,2,16) 97.0145 estimate D2E/DX2 ! ! A10 A(4,3,7) 120.3869 estimate D2E/DX2 ! ! A11 A(4,3,10) 94.5777 estimate D2E/DX2 ! ! A12 A(4,3,12) 116.2577 estimate D2E/DX2 ! ! A13 A(7,3,10) 103.3137 estimate D2E/DX2 ! ! A14 A(7,3,12) 119.3292 estimate D2E/DX2 ! ! A15 A(10,3,12) 91.8788 estimate D2E/DX2 ! ! A16 A(1,4,3) 120.949 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.7508 estimate D2E/DX2 ! ! A18 A(3,4,6) 112.1651 estimate D2E/DX2 ! ! A19 A(2,9,10) 103.3458 estimate D2E/DX2 ! ! A20 A(2,9,11) 106.5934 estimate D2E/DX2 ! ! A21 A(10,9,11) 110.0016 estimate D2E/DX2 ! ! A22 A(3,10,9) 110.4031 estimate D2E/DX2 ! ! A23 A(3,12,13) 114.9997 estimate D2E/DX2 ! ! A24 A(3,12,16) 117.8276 estimate D2E/DX2 ! ! A25 A(13,12,16) 125.666 estimate D2E/DX2 ! ! A26 A(12,13,14) 123.4208 estimate D2E/DX2 ! ! A27 A(12,13,15) 123.5832 estimate D2E/DX2 ! ! A28 A(14,13,15) 112.996 estimate D2E/DX2 ! ! A29 A(2,16,12) 114.9719 estimate D2E/DX2 ! ! A30 A(2,16,17) 119.9774 estimate D2E/DX2 ! ! A31 A(12,16,17) 124.8372 estimate D2E/DX2 ! ! A32 A(16,17,18) 123.4234 estimate D2E/DX2 ! ! A33 A(16,17,19) 123.693 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.8822 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.8092 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 62.5341 estimate D2E/DX2 ! ! D3 D(4,1,2,16) -39.1245 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -3.0731 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -120.7298 estimate D2E/DX2 ! ! D6 D(5,1,2,16) 137.6116 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 9.036 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 175.8785 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -167.3601 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.5176 estimate D2E/DX2 ! ! D11 D(1,2,9,10) -58.6857 estimate D2E/DX2 ! ! D12 D(1,2,9,11) 57.2593 estimate D2E/DX2 ! ! D13 D(8,2,9,10) 179.2209 estimate D2E/DX2 ! ! D14 D(8,2,9,11) -64.8341 estimate D2E/DX2 ! ! D15 D(16,2,9,10) 57.5558 estimate D2E/DX2 ! ! D16 D(16,2,9,11) 173.5008 estimate D2E/DX2 ! ! D17 D(1,2,16,12) 33.9404 estimate D2E/DX2 ! ! D18 D(1,2,16,17) -141.0042 estimate D2E/DX2 ! ! D19 D(8,2,16,12) 174.5516 estimate D2E/DX2 ! ! D20 D(8,2,16,17) -0.393 estimate D2E/DX2 ! ! D21 D(9,2,16,12) -68.4812 estimate D2E/DX2 ! ! D22 D(9,2,16,17) 116.5742 estimate D2E/DX2 ! ! D23 D(7,3,4,1) -178.1596 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 13.3467 estimate D2E/DX2 ! ! D25 D(10,3,4,1) -69.8134 estimate D2E/DX2 ! ! D26 D(10,3,4,6) 121.6929 estimate D2E/DX2 ! ! D27 D(12,3,4,1) 24.5552 estimate D2E/DX2 ! ! D28 D(12,3,4,6) -143.9385 estimate D2E/DX2 ! ! D29 D(4,3,10,9) 52.4991 estimate D2E/DX2 ! ! D30 D(7,3,10,9) 175.2112 estimate D2E/DX2 ! ! D31 D(12,3,10,9) -64.0324 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 139.483 estimate D2E/DX2 ! ! D33 D(4,3,12,16) -27.3217 estimate D2E/DX2 ! ! D34 D(7,3,12,13) -18.0547 estimate D2E/DX2 ! ! D35 D(7,3,12,16) 175.1405 estimate D2E/DX2 ! ! D36 D(10,3,12,13) -124.4769 estimate D2E/DX2 ! ! D37 D(10,3,12,16) 68.7183 estimate D2E/DX2 ! ! D38 D(2,9,10,3) 4.3045 estimate D2E/DX2 ! ! D39 D(11,9,10,3) -109.1923 estimate D2E/DX2 ! ! D40 D(3,12,13,14) 14.5188 estimate D2E/DX2 ! ! D41 D(3,12,13,15) -165.5126 estimate D2E/DX2 ! ! D42 D(16,12,13,14) -179.8687 estimate D2E/DX2 ! ! D43 D(16,12,13,15) 0.0999 estimate D2E/DX2 ! ! D44 D(3,12,16,2) -1.9773 estimate D2E/DX2 ! ! D45 D(3,12,16,17) 172.6866 estimate D2E/DX2 ! ! D46 D(13,12,16,2) -167.2246 estimate D2E/DX2 ! ! D47 D(13,12,16,17) 7.4393 estimate D2E/DX2 ! ! D48 D(2,16,17,18) 174.2555 estimate D2E/DX2 ! ! D49 D(2,16,17,19) -5.2964 estimate D2E/DX2 ! ! D50 D(12,16,17,18) -0.1594 estimate D2E/DX2 ! ! D51 D(12,16,17,19) -179.7114 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541800 -0.128829 1.716106 2 6 0 -0.247353 1.004173 0.839110 3 6 0 0.666594 -1.558857 0.192817 4 6 0 -0.171047 -1.362396 1.335322 5 1 0 -1.004402 0.120391 2.664044 6 1 0 -0.276834 -2.262535 1.922609 7 1 0 0.941929 -2.582039 -0.130953 8 1 0 -0.569491 1.997784 1.198463 9 16 0 -1.456901 0.385662 -0.891334 10 8 0 -0.875607 -0.965651 -1.259672 11 8 0 -2.821645 0.226099 -0.409079 12 6 0 1.526887 -0.427531 -0.185533 13 6 0 2.759788 -0.760439 -0.567360 14 1 0 3.052599 -1.770119 -0.820797 15 1 0 3.570713 -0.050336 -0.656537 16 6 0 1.070260 0.940155 0.170613 17 6 0 1.797994 2.050591 0.021923 18 1 0 2.803034 2.054919 -0.375411 19 1 0 1.448846 3.036132 0.291479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462708 0.000000 3 C 2.413629 2.796805 0.000000 4 C 1.343183 2.419235 1.430230 0.000000 5 H 1.083835 2.164388 3.423312 2.158388 0.000000 6 H 2.159989 3.441834 2.092223 1.079976 2.599503 7 H 3.410472 3.900812 1.107943 2.208213 4.347797 8 H 2.188882 1.104613 3.897297 3.386488 2.421091 9 S 2.810846 2.200000 3.076649 3.109200 3.593861 10 O 3.109172 2.946149 2.200000 2.718052 4.073282 11 O 3.136890 2.964853 3.964361 3.548510 3.571783 12 C 2.825760 2.499519 1.470766 2.463727 3.850679 13 C 4.063697 3.759642 2.365756 3.545750 5.038547 14 H 4.695680 4.619705 2.600974 3.899613 5.672513 15 H 4.748511 4.233979 3.380968 4.437316 5.655712 16 C 2.475886 1.478882 2.531502 2.863413 3.345659 17 C 3.618669 2.438489 3.786474 4.153387 4.308120 18 H 4.509004 3.447316 4.236347 4.842500 5.241875 19 H 4.001151 2.702933 4.662143 4.802157 4.488768 6 7 8 9 10 6 H 0.000000 7 H 2.409270 0.000000 8 H 4.331322 5.002651 0.000000 9 S 4.040270 3.890991 2.784544 0.000000 10 O 3.488173 2.681446 3.862393 1.516451 0.000000 11 O 4.255130 4.703986 3.285614 1.456213 2.435332 12 C 3.326396 2.233173 3.491762 3.172133 2.686135 13 C 4.204439 2.610228 4.670120 4.381663 3.706414 14 H 4.342105 2.364324 5.603038 4.998796 4.033681 15 H 5.133170 3.687312 4.977661 5.051943 4.579447 16 C 3.891192 3.537409 2.205411 2.796737 3.076395 17 C 5.149813 4.713542 2.644243 3.768338 4.229461 18 H 5.779870 5.002485 3.722132 4.604307 4.841297 19 H 5.806413 5.656789 2.444273 4.106995 4.880924 11 12 13 14 15 11 O 0.000000 12 C 4.403060 0.000000 13 C 5.670159 1.332916 0.000000 14 H 6.217808 2.129296 1.081398 0.000000 15 H 6.403116 2.131043 1.081572 1.803629 0.000000 16 C 3.999105 1.485232 2.508212 3.501164 2.813808 17 C 4.985539 2.501525 3.028893 4.108775 2.831384 18 H 5.914620 2.797707 2.822225 3.858959 2.258420 19 H 5.159861 3.497226 4.107326 5.187411 3.863591 16 17 18 19 16 C 0.000000 17 C 1.335954 0.000000 18 H 2.131513 1.080740 0.000000 19 H 2.133320 1.079748 1.800374 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383951 -0.167672 1.774860 2 6 0 -0.160417 0.988397 0.907075 3 6 0 0.703670 -1.554171 0.125525 4 6 0 -0.042431 -1.389836 1.334609 5 1 0 -0.771428 0.055640 2.762124 6 1 0 -0.100822 -2.305069 1.904947 7 1 0 0.954237 -2.567799 -0.245031 8 1 0 -0.454825 1.971396 1.315984 9 16 0 -1.500610 0.410367 -0.739061 10 8 0 -0.948062 -0.929118 -1.186378 11 8 0 -2.823301 0.233944 -0.156035 12 6 0 1.530273 -0.410656 -0.289510 13 6 0 2.730025 -0.729552 -0.774860 14 1 0 3.003491 -1.731426 -1.076337 15 1 0 3.530560 -0.014692 -0.908712 16 6 0 1.101038 0.945926 0.136349 17 6 0 1.813453 2.062232 -0.039996 18 1 0 2.784380 2.080095 -0.514317 19 1 0 1.485114 3.039374 0.281320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5783570 0.9028709 0.8234876 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 345.0492850451 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) = 0.414866641964E-01 A.U. after 21 cycles NFock= 20 Conv=0.38D-08 -V/T= 1.0012 ********************************************************************** 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 -- -1.15266 -1.11195 -1.02857 -1.01595 -1.00925 Alpha occ. eigenvalues -- -0.90081 -0.86072 -0.78443 -0.74099 -0.72263 Alpha occ. eigenvalues -- -0.64291 -0.61752 -0.61322 -0.56679 -0.54901 Alpha occ. eigenvalues -- -0.53453 -0.52969 -0.52352 -0.50883 -0.49295 Alpha occ. eigenvalues -- -0.47299 -0.45610 -0.44934 -0.42559 -0.41415 Alpha occ. eigenvalues -- -0.39971 -0.38600 -0.35591 -0.30534 Alpha virt. eigenvalues -- -0.05732 -0.01108 0.01297 0.02976 0.05741 Alpha virt. eigenvalues -- 0.06600 0.07409 0.11982 0.12455 0.13789 Alpha virt. eigenvalues -- 0.14791 0.15511 0.17252 0.18269 0.19354 Alpha virt. eigenvalues -- 0.19535 0.19817 0.20203 0.20621 0.21060 Alpha virt. eigenvalues -- 0.21455 0.21684 0.22708 0.24457 0.25612 Alpha virt. eigenvalues -- 0.26002 0.26991 0.30220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946752 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.416094 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.836066 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.343359 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853555 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823560 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850757 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825554 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.746856 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.697957 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.682259 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.033494 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.303153 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839938 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836715 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.885880 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.404749 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838069 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.835233 Mulliken charges: 1 1 C 0.053248 2 C -0.416094 3 C 0.163934 4 C -0.343359 5 H 0.146445 6 H 0.176440 7 H 0.149243 8 H 0.174446 9 S 1.253144 10 O -0.697957 11 O -0.682259 12 C -0.033494 13 C -0.303153 14 H 0.160062 15 H 0.163285 16 C 0.114120 17 C -0.404749 18 H 0.161931 19 H 0.164767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.199693 2 C -0.241649 3 C 0.313177 4 C -0.166919 9 S 1.253144 10 O -0.697957 11 O -0.682259 12 C -0.033494 13 C 0.020195 16 C 0.114120 17 C -0.078052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0787 Y= 0.8950 Z= 1.1421 Tot= 5.2820 N-N= 3.450492850451D+02 E-N=-6.185789888517D+02 KE=-3.429250581865D+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 -0.002938266 0.080431343 -0.012801679 2 6 -0.006344328 -0.030842520 0.022512014 3 6 -0.032012051 0.006587455 0.012826411 4 6 0.048400123 -0.056402433 -0.030227222 5 1 -0.010306664 -0.004712297 0.000405712 6 1 -0.015214800 -0.003599470 0.005121638 7 1 -0.008197182 0.010187034 -0.002600602 8 1 -0.001338184 -0.007154681 -0.007222441 9 16 -0.006780064 -0.031939408 0.002070001 10 8 0.022276787 0.019337113 0.016628569 11 8 0.002740921 0.015109118 0.002421837 12 6 -0.004318314 -0.000659430 0.007440351 13 6 0.015611276 0.003639839 -0.008607164 14 1 0.001560372 -0.000654091 0.000297309 15 1 0.000205213 0.000912365 -0.003007227 16 6 -0.010061750 -0.003818139 0.000441867 17 6 0.007279668 0.003130120 -0.004981661 18 1 -0.000828626 0.000712904 -0.001253005 19 1 0.000265869 -0.000264825 0.000535294 ------------------------------------------------------------------- Cartesian Forces: Max 0.080431343 RMS 0.018532212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048860408 RMS 0.008771815 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01124 0.01375 0.01539 0.01837 0.02050 Eigenvalues --- 0.02281 0.02413 0.02936 0.02936 0.02976 Eigenvalues --- 0.02976 0.04042 0.04622 0.05445 0.05713 Eigenvalues --- 0.07325 0.10393 0.13131 0.13626 0.15490 Eigenvalues --- 0.15733 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16478 0.19295 0.21908 0.24026 Eigenvalues --- 0.24858 0.30289 0.32328 0.32819 0.33177 Eigenvalues --- 0.34528 0.35104 0.35535 0.35805 0.35826 Eigenvalues --- 0.35905 0.35997 0.36025 0.38167 0.51736 Eigenvalues --- 0.58121 0.58822 0.66402 0.932181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87929455D-02 EMin= 1.12449453D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06835793 RMS(Int)= 0.00342008 Iteration 2 RMS(Cart)= 0.00379022 RMS(Int)= 0.00099545 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00099543 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099543 Iteration 1 RMS(Cart)= 0.00008005 RMS(Int)= 0.00003208 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00003451 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00003550 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00003571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76412 -0.03658 0.00000 -0.08974 -0.09009 2.67403 R2 2.53825 0.04886 0.00000 0.08683 0.08725 2.62550 R3 2.04815 0.00367 0.00000 0.00955 0.00955 2.05771 R4 2.08742 -0.00840 0.00000 -0.02328 -0.02328 2.06413 R5 4.15740 -0.00836 0.00000 0.00000 0.00000 4.15740 R6 2.79468 0.00049 0.00000 0.00251 0.00235 2.79703 R7 2.70274 -0.02456 0.00000 -0.05309 -0.05244 2.65030 R8 2.09371 -0.01068 0.00000 -0.02993 -0.02993 2.06378 R9 4.15740 -0.02026 0.00000 0.00000 0.00000 4.15740 R10 2.77934 0.00711 0.00000 0.01959 0.01972 2.79906 R11 2.04086 0.00728 0.00000 0.01871 0.01871 2.05957 R12 2.86568 -0.01643 0.00000 -0.02673 -0.02701 2.83866 R13 2.75184 -0.00342 0.00000 -0.00356 -0.00356 2.74828 R14 2.51885 0.01834 0.00000 0.02973 0.02973 2.54857 R15 2.80668 -0.00347 0.00000 -0.00671 -0.00676 2.79992 R16 2.04355 0.00096 0.00000 0.00249 0.00249 2.04604 R17 2.04388 0.00100 0.00000 0.00259 0.00259 2.04646 R18 2.52459 0.00727 0.00000 0.01191 0.01191 2.53650 R19 2.04230 -0.00031 0.00000 -0.00079 -0.00079 2.04151 R20 2.04043 -0.00019 0.00000 -0.00050 -0.00050 2.03993 A1 2.07812 -0.00131 0.00000 0.00352 0.00331 2.08143 A2 2.01773 0.00566 0.00000 0.02575 0.02451 2.04224 A3 2.18577 -0.00413 0.00000 -0.02515 -0.02640 2.15937 A4 2.02973 -0.00063 0.00000 0.01247 0.01111 2.04084 A5 1.71445 -0.00061 0.00000 -0.01336 -0.01313 1.70132 A6 2.00077 0.00670 0.00000 0.03803 0.03691 2.03767 A7 1.92670 -0.00341 0.00000 -0.05635 -0.05630 1.87040 A8 2.03289 -0.00140 0.00000 0.00513 0.00346 2.03635 A9 1.69322 -0.00205 0.00000 -0.00758 -0.00715 1.68607 A10 2.10115 -0.00284 0.00000 -0.00034 -0.00233 2.09882 A11 1.65069 -0.00244 0.00000 -0.00829 -0.00736 1.64333 A12 2.02908 0.00867 0.00000 0.03582 0.03564 2.06472 A13 1.80316 -0.00045 0.00000 -0.04922 -0.05001 1.75315 A14 2.08269 -0.00310 0.00000 -0.00123 -0.00342 2.07926 A15 1.60359 -0.00326 0.00000 -0.02503 -0.02473 1.57886 A16 2.11096 -0.00882 0.00000 -0.02311 -0.02404 2.08692 A17 2.19476 -0.00437 0.00000 -0.02756 -0.03117 2.16360 A18 1.95765 0.01440 0.00000 0.07514 0.07216 2.02981 A19 1.80372 -0.00490 0.00000 -0.03061 -0.03150 1.77223 A20 1.86041 -0.00704 0.00000 -0.02181 -0.02119 1.83921 A21 1.91989 0.01564 0.00000 0.11546 0.11565 2.03554 A22 1.92690 0.00975 0.00000 0.02718 0.02788 1.95478 A23 2.00712 0.01475 0.00000 0.06298 0.06192 2.06904 A24 2.05648 -0.00570 0.00000 -0.02266 -0.02294 2.03354 A25 2.19329 -0.00806 0.00000 -0.02317 -0.02461 2.16868 A26 2.15410 0.00140 0.00000 0.00739 0.00727 2.16137 A27 2.15693 -0.00037 0.00000 -0.00195 -0.00208 2.15486 A28 1.97215 -0.00103 0.00000 -0.00546 -0.00558 1.96657 A29 2.00664 0.00328 0.00000 0.00683 0.00708 2.01372 A30 2.09400 0.00480 0.00000 0.02099 0.02062 2.11462 A31 2.17882 -0.00785 0.00000 -0.02506 -0.02546 2.15336 A32 2.15415 0.00076 0.00000 0.00403 0.00401 2.15815 A33 2.15885 -0.00041 0.00000 -0.00215 -0.00218 2.15667 A34 1.97017 -0.00034 0.00000 -0.00180 -0.00182 1.96835 D1 -3.13826 -0.00221 0.00000 -0.02026 -0.02093 3.12399 D2 1.09143 0.00251 0.00000 0.05015 0.04962 1.14105 D3 -0.68285 0.00350 0.00000 0.05614 0.05575 -0.62710 D4 -0.05363 0.00162 0.00000 0.05377 0.05358 -0.00006 D5 -2.10713 0.00633 0.00000 0.12418 0.12413 -1.98300 D6 2.40178 0.00732 0.00000 0.13017 0.13026 2.53204 D7 0.15771 -0.00098 0.00000 -0.03210 -0.03208 0.12563 D8 3.06966 0.00776 0.00000 0.11725 0.11319 -3.10033 D9 -2.92099 -0.00556 0.00000 -0.11575 -0.11377 -3.03476 D10 -0.00903 0.00318 0.00000 0.03360 0.03150 0.02247 D11 -1.02426 -0.00739 0.00000 -0.04530 -0.04439 -1.06864 D12 0.99936 0.00508 0.00000 0.06150 0.06209 1.06146 D13 3.12799 -0.00497 0.00000 -0.02969 -0.02953 3.09846 D14 -1.13157 0.00749 0.00000 0.07711 0.07695 -1.05462 D15 1.00454 -0.00106 0.00000 -0.01053 -0.01061 0.99393 D16 3.02816 0.01141 0.00000 0.09626 0.09587 3.12403 D17 0.59237 -0.00064 0.00000 -0.04095 -0.04068 0.55170 D18 -2.46099 -0.00299 0.00000 -0.07203 -0.07226 -2.53324 D19 3.04650 0.00540 0.00000 0.03861 0.03887 3.08537 D20 -0.00686 0.00305 0.00000 0.00753 0.00729 0.00043 D21 -1.19522 -0.00045 0.00000 -0.03081 -0.03043 -1.22565 D22 2.03460 -0.00281 0.00000 -0.06188 -0.06201 1.97260 D23 -3.10947 0.00627 0.00000 0.09229 0.09324 -3.01623 D24 0.23294 0.00049 0.00000 -0.02750 -0.02954 0.20340 D25 -1.21847 0.00338 0.00000 0.02816 0.02869 -1.18978 D26 2.12394 -0.00240 0.00000 -0.09163 -0.09409 2.02985 D27 0.42857 -0.00047 0.00000 0.00017 0.00077 0.42934 D28 -2.51220 -0.00626 0.00000 -0.11962 -0.12202 -2.63422 D29 0.91628 0.00297 0.00000 -0.01252 -0.01259 0.90369 D30 3.05801 -0.00095 0.00000 -0.02780 -0.02838 3.02964 D31 -1.11758 -0.00522 0.00000 -0.04527 -0.04556 -1.16313 D32 2.43444 0.00395 0.00000 0.08153 0.08212 2.51656 D33 -0.47685 0.00078 0.00000 0.01086 0.01004 -0.46682 D34 -0.31511 -0.00274 0.00000 -0.00965 -0.00942 -0.32454 D35 3.05678 -0.00592 0.00000 -0.08033 -0.08150 2.97527 D36 -2.17253 0.00034 0.00000 0.06280 0.06346 -2.10907 D37 1.19936 -0.00284 0.00000 -0.00787 -0.00862 1.19074 D38 0.07513 0.00253 0.00000 0.02875 0.02845 0.10358 D39 -1.90577 0.00650 0.00000 0.02085 0.02138 -1.88439 D40 0.25340 -0.00276 0.00000 -0.05067 -0.05126 0.20214 D41 -2.88874 -0.00462 0.00000 -0.08242 -0.08300 -2.97174 D42 -3.13930 0.00143 0.00000 0.02785 0.02843 -3.11087 D43 0.00174 -0.00043 0.00000 -0.00390 -0.00331 -0.00157 D44 -0.03451 0.00085 0.00000 0.01446 0.01367 -0.02084 D45 3.01395 0.00410 0.00000 0.05004 0.04874 3.06269 D46 -2.91862 -0.00606 0.00000 -0.07702 -0.07557 -2.99419 D47 0.12984 -0.00281 0.00000 -0.04145 -0.04050 0.08934 D48 3.04133 0.00296 0.00000 0.04081 0.04072 3.08205 D49 -0.09244 0.00217 0.00000 0.02727 0.02717 -0.06527 D50 -0.00278 -0.00033 0.00000 0.00444 0.00454 0.00176 D51 -3.13655 -0.00111 0.00000 -0.00910 -0.00901 3.13763 Item Value Threshold Converged? Maximum Force 0.049228 0.000450 NO RMS Force 0.008576 0.000300 NO Maximum Displacement 0.268575 0.001800 NO RMS Displacement 0.067326 0.001200 NO Predicted change in Energy=-1.791182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564824 -0.121758 1.721382 2 6 0 -0.229814 0.969284 0.884889 3 6 0 0.691875 -1.575827 0.262988 4 6 0 -0.163119 -1.402032 1.361047 5 1 0 -1.146526 0.100340 2.614679 6 1 0 -0.410264 -2.299772 1.927456 7 1 0 0.921203 -2.579108 -0.102426 8 1 0 -0.579138 1.956450 1.195661 9 16 0 -1.432939 0.373770 -0.858054 10 8 0 -0.814279 -0.948325 -1.212730 11 8 0 -2.808050 0.344137 -0.385549 12 6 0 1.566230 -0.447261 -0.131718 13 6 0 2.802152 -0.721502 -0.596619 14 1 0 3.136720 -1.714111 -0.870601 15 1 0 3.558913 0.034988 -0.763343 16 6 0 1.086567 0.912162 0.210615 17 6 0 1.806583 2.024738 -0.002480 18 1 0 2.793526 2.024140 -0.441838 19 1 0 1.458746 3.016859 0.242452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415035 0.000000 3 C 2.412576 2.777384 0.000000 4 C 1.389356 2.419569 1.402481 0.000000 5 H 1.088891 2.141868 3.423405 2.189932 0.000000 6 H 2.193194 3.436020 2.123501 1.089879 2.602863 7 H 3.401929 3.858849 1.092104 2.168644 4.340231 8 H 2.143720 1.092292 3.868117 3.388189 2.404306 9 S 2.766345 2.200000 3.093945 3.112929 3.495236 10 O 3.058506 2.901523 2.200000 2.693360 3.982355 11 O 3.112600 2.941449 4.044297 3.618752 3.438236 12 C 2.842767 2.503170 1.481200 2.476001 3.898923 13 C 4.131507 3.774446 2.433530 3.617791 5.155572 14 H 4.791179 4.649291 2.698410 3.995821 5.812539 15 H 4.817015 4.236039 3.444995 4.520131 5.792793 16 C 2.465461 1.480124 2.519645 2.870662 3.380130 17 C 3.633554 2.459333 3.778507 4.181111 4.390180 18 H 4.534635 3.466051 4.227704 4.871427 5.344840 19 H 4.016589 2.730663 4.656316 4.838212 4.573946 6 7 8 9 10 6 H 0.000000 7 H 2.443615 0.000000 8 H 4.321975 4.950489 0.000000 9 S 3.994090 3.851291 2.729761 0.000000 10 O 3.442441 2.627570 3.780656 1.502156 0.000000 11 O 4.253189 4.746878 3.172984 1.454328 2.515912 12 C 3.402722 2.227485 3.484589 3.193222 2.662043 13 C 4.379669 2.689404 4.670848 4.382233 3.675543 14 H 4.555570 2.499366 5.616944 5.024061 4.039044 15 H 5.333466 3.771978 4.965196 5.004230 4.504848 16 C 3.937583 3.509174 2.198960 2.789234 3.016710 17 C 5.228809 4.689273 2.670555 3.735264 4.143999 18 H 5.879969 4.981032 3.749779 4.556310 4.737729 19 H 5.882091 5.632294 2.487176 4.069260 4.796549 11 12 13 14 15 11 O 0.000000 12 C 4.452535 0.000000 13 C 5.714412 1.348646 0.000000 14 H 6.309672 2.148790 1.082716 0.000000 15 H 6.385649 2.145297 1.082941 1.802526 0.000000 16 C 3.980717 1.481654 2.502742 3.502780 2.798307 17 C 4.926053 2.487016 2.980939 4.062252 2.758383 18 H 5.848353 2.776734 2.750015 3.778378 2.155436 19 H 5.073794 3.485926 4.060065 5.141649 3.783368 16 17 18 19 16 C 0.000000 17 C 1.342259 0.000000 18 H 2.139136 1.080321 0.000000 19 H 2.137588 1.079484 1.798717 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468502 -0.283899 1.735161 2 6 0 -0.202078 0.885600 0.984416 3 6 0 0.741841 -1.568763 0.090559 4 6 0 -0.058005 -1.515967 1.241389 5 1 0 -1.007312 -0.157539 2.672924 6 1 0 -0.255155 -2.466691 1.736456 7 1 0 0.973841 -2.529188 -0.374684 8 1 0 -0.556389 1.831617 1.399890 9 16 0 -1.481506 0.415052 -0.742329 10 8 0 -0.853184 -0.853357 -1.245140 11 8 0 -2.828941 0.306865 -0.205871 12 6 0 1.569081 -0.386660 -0.244490 13 6 0 2.784680 -0.585438 -0.793720 14 1 0 3.126310 -1.540531 -1.172347 15 1 0 3.514716 0.202825 -0.929555 16 6 0 1.078056 0.923728 0.242413 17 6 0 1.761090 2.069675 0.094329 18 1 0 2.723395 2.134441 -0.392361 19 1 0 1.404700 3.026505 0.444686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5848044 0.9018704 0.8240450 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 345.1820124135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999365 -0.032464 0.012847 -0.007156 Ang= -4.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200680924333E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0006 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 -0.000174862 0.028834444 -0.006622225 2 6 0.004183247 -0.012703839 0.016302950 3 6 -0.014714192 0.007693309 0.011160742 4 6 0.026909055 -0.022910594 -0.012325875 5 1 -0.006458779 -0.006067322 -0.001086674 6 1 -0.009426200 0.002984869 -0.000206588 7 1 -0.002426189 0.003382362 -0.003635691 8 1 -0.001658814 0.001365374 -0.004358575 9 16 -0.008400124 -0.029983212 -0.003887691 10 8 0.006076239 0.021999948 0.012448345 11 8 0.009136177 0.008091939 -0.001629622 12 6 0.008997896 -0.009065152 0.000612831 13 6 -0.006714357 0.003529412 -0.002491856 14 1 -0.000610265 0.000577056 0.001995689 15 1 -0.001312829 -0.000112084 -0.000871920 16 6 -0.002058321 0.003247777 -0.003722743 17 6 -0.000981751 -0.000550516 -0.002181732 18 1 -0.000540406 -0.000037337 -0.000176118 19 1 0.000174475 -0.000276434 0.000676754 ------------------------------------------------------------------- Cartesian Forces: Max 0.029983212 RMS 0.009764771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021277234 RMS 0.004482173 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.14D-02 DEPred=-1.79D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D-01 1.4844D+00 Trust test= 1.20D+00 RLast= 4.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01124 0.01363 0.01526 0.01747 0.02020 Eigenvalues --- 0.02235 0.02402 0.02929 0.02941 0.02955 Eigenvalues --- 0.03000 0.03605 0.04230 0.05283 0.05644 Eigenvalues --- 0.07547 0.10621 0.12364 0.13444 0.14701 Eigenvalues --- 0.15717 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16083 0.16563 0.18980 0.22055 0.24499 Eigenvalues --- 0.25143 0.30290 0.32535 0.32622 0.33378 Eigenvalues --- 0.33614 0.35278 0.35522 0.35811 0.35851 Eigenvalues --- 0.35904 0.36025 0.36238 0.37495 0.46339 Eigenvalues --- 0.58152 0.61167 0.69655 0.936971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.92775010D-03 EMin= 1.12433378D-02 Quartic linear search produced a step of 0.95955. Iteration 1 RMS(Cart)= 0.09152290 RMS(Int)= 0.00935749 Iteration 2 RMS(Cart)= 0.00915264 RMS(Int)= 0.00381834 Iteration 3 RMS(Cart)= 0.00006868 RMS(Int)= 0.00381752 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00381752 Iteration 1 RMS(Cart)= 0.00028926 RMS(Int)= 0.00011489 Iteration 2 RMS(Cart)= 0.00005551 RMS(Int)= 0.00012385 Iteration 3 RMS(Cart)= 0.00001131 RMS(Int)= 0.00012769 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00012854 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67403 -0.01263 -0.08644 0.01047 -0.07694 2.59709 R2 2.62550 0.01472 0.08372 -0.01422 0.07135 2.69685 R3 2.05771 0.00132 0.00917 -0.00051 0.00866 2.06637 R4 2.06413 0.00052 -0.02234 0.02069 -0.00166 2.06248 R5 4.15740 0.00029 0.00000 0.00000 0.00000 4.15740 R6 2.79703 -0.00096 0.00225 -0.00181 -0.00070 2.79633 R7 2.65030 -0.01589 -0.05032 -0.03249 -0.08022 2.57008 R8 2.06378 -0.00240 -0.02872 0.00963 -0.01909 2.04469 R9 4.15740 -0.00972 0.00000 0.00000 0.00000 4.15740 R10 2.79906 -0.00290 0.01892 -0.02904 -0.00959 2.78947 R11 2.05957 -0.00043 0.01796 -0.01641 0.00155 2.06112 R12 2.83866 -0.02128 -0.02592 -0.04016 -0.06694 2.77173 R13 2.74828 -0.00933 -0.00342 -0.01594 -0.01935 2.72893 R14 2.54857 -0.00826 0.02852 -0.04791 -0.01939 2.52918 R15 2.79992 0.00025 -0.00649 0.01320 0.00601 2.80593 R16 2.04604 -0.00122 0.00239 -0.00811 -0.00572 2.04031 R17 2.04646 -0.00086 0.00248 -0.00635 -0.00387 2.04259 R18 2.53650 -0.00117 0.01143 -0.01256 -0.00113 2.53537 R19 2.04151 -0.00042 -0.00076 -0.00154 -0.00230 2.03921 R20 2.03993 -0.00016 -0.00048 -0.00041 -0.00089 2.03904 A1 2.08143 -0.00123 0.00318 0.00545 0.00780 2.08924 A2 2.04224 0.00635 0.02352 0.03907 0.05834 2.10057 A3 2.15937 -0.00517 -0.02533 -0.04533 -0.07472 2.08465 A4 2.04084 0.00173 0.01066 0.03969 0.04460 2.08544 A5 1.70132 -0.00191 -0.01260 -0.02711 -0.03703 1.66429 A6 2.03767 0.00325 0.03542 0.01989 0.04918 2.08686 A7 1.87040 -0.00144 -0.05402 -0.03031 -0.08388 1.78653 A8 2.03635 -0.00152 0.00332 -0.00428 -0.00948 2.02687 A9 1.68607 -0.00220 -0.00686 -0.03464 -0.04005 1.64602 A10 2.09882 -0.00044 -0.00224 0.02167 0.01279 2.11161 A11 1.64333 -0.00128 -0.00706 -0.01364 -0.01698 1.62636 A12 2.06472 0.00539 0.03420 0.01730 0.05024 2.11496 A13 1.75315 -0.00036 -0.04799 -0.01933 -0.07062 1.68253 A14 2.07926 -0.00358 -0.00329 -0.01934 -0.03123 2.04804 A15 1.57886 -0.00258 -0.02373 -0.03193 -0.05418 1.52468 A16 2.08692 -0.00239 -0.02307 0.00923 -0.01771 2.06921 A17 2.16360 -0.00543 -0.02991 -0.03521 -0.07555 2.08805 A18 2.02981 0.00815 0.06924 0.03281 0.08749 2.11730 A19 1.77223 -0.00297 -0.03022 -0.00533 -0.03865 1.73358 A20 1.83921 -0.00303 -0.02034 -0.00357 -0.02212 1.81709 A21 2.03554 0.00785 0.11097 0.03362 0.14502 2.18055 A22 1.95478 0.00718 0.02675 0.01678 0.04594 2.00072 A23 2.06904 0.00346 0.05942 -0.01548 0.03993 2.10898 A24 2.03354 -0.00165 -0.02202 0.00861 -0.01446 2.01907 A25 2.16868 -0.00143 -0.02361 0.01346 -0.01434 2.15434 A26 2.16137 -0.00079 0.00697 -0.01437 -0.00757 2.15380 A27 2.15486 -0.00010 -0.00199 0.00088 -0.00127 2.15358 A28 1.96657 0.00089 -0.00536 0.01469 0.00917 1.97574 A29 2.01372 -0.00090 0.00680 -0.00653 0.00028 2.01400 A30 2.11462 0.00064 0.01979 -0.01328 0.00599 2.12061 A31 2.15336 0.00033 -0.02443 0.01996 -0.00501 2.14835 A32 2.15815 0.00003 0.00385 -0.00289 0.00090 2.15905 A33 2.15667 -0.00021 -0.00209 -0.00046 -0.00260 2.15408 A34 1.96835 0.00018 -0.00175 0.00347 0.00167 1.97001 D1 3.12399 -0.00168 -0.02009 -0.00629 -0.03081 3.09319 D2 1.14105 0.00055 0.04762 0.03155 0.07663 1.21768 D3 -0.62710 0.00334 0.05350 0.08116 0.13353 -0.49357 D4 -0.00006 0.00092 0.05141 0.04404 0.09401 0.09396 D5 -1.98300 0.00315 0.11911 0.08188 0.20145 -1.78155 D6 2.53204 0.00594 0.12499 0.13149 0.25835 2.79039 D7 0.12563 -0.00115 -0.03078 -0.03550 -0.06557 0.06006 D8 -3.10033 0.00417 0.10861 0.06654 0.15769 -2.94265 D9 -3.03476 -0.00381 -0.10917 -0.08846 -0.18783 3.06060 D10 0.02247 0.00151 0.03023 0.01358 0.03542 0.05789 D11 -1.06864 -0.00230 -0.04259 0.00231 -0.03725 -1.10589 D12 1.06146 0.00387 0.05958 0.03595 0.09755 1.15900 D13 3.09846 -0.00287 -0.02834 -0.01910 -0.04664 3.05183 D14 -1.05462 0.00330 0.07383 0.01455 0.08815 -0.96647 D15 0.99393 0.00019 -0.01018 0.00999 -0.00069 0.99324 D16 3.12403 0.00636 0.09199 0.04363 0.13410 -3.02505 D17 0.55170 -0.00241 -0.03903 -0.07066 -0.10907 0.44263 D18 -2.53324 -0.00370 -0.06933 -0.07431 -0.14354 -2.67678 D19 3.08537 0.00374 0.03730 0.03202 0.06816 -3.12965 D20 0.00043 0.00244 0.00700 0.02837 0.03369 0.03412 D21 -1.22565 0.00023 -0.02920 -0.02547 -0.05349 -1.27914 D22 1.97260 -0.00106 -0.05950 -0.02912 -0.08796 1.88463 D23 -3.01623 0.00375 0.08947 0.04846 0.14215 -2.87408 D24 0.20340 -0.00056 -0.02835 -0.04277 -0.07720 0.12620 D25 -1.18978 0.00244 0.02753 0.02211 0.05091 -1.13887 D26 2.02985 -0.00188 -0.09028 -0.06913 -0.16845 1.86141 D27 0.42934 -0.00067 0.00074 -0.01998 -0.01773 0.41161 D28 -2.63422 -0.00498 -0.11708 -0.11122 -0.23708 -2.87130 D29 0.90369 0.00109 -0.01208 0.00197 -0.01021 0.89348 D30 3.02964 0.00022 -0.02723 0.01699 -0.01252 3.01711 D31 -1.16313 -0.00404 -0.04371 -0.01195 -0.05693 -1.22006 D32 2.51656 0.00336 0.07880 0.07364 0.15276 2.66931 D33 -0.46682 0.00098 0.00963 0.02896 0.03599 -0.43083 D34 -0.32454 -0.00155 -0.00904 -0.00123 -0.00870 -0.33324 D35 2.97527 -0.00392 -0.07821 -0.04591 -0.12547 2.84980 D36 -2.10907 0.00080 0.06089 0.04181 0.10306 -2.00601 D37 1.19074 -0.00157 -0.00827 -0.00288 -0.01371 1.17703 D38 0.10358 0.00161 0.02730 0.00121 0.02792 0.13149 D39 -1.88439 0.00367 0.02051 -0.00606 0.01590 -1.86849 D40 0.20214 -0.00264 -0.04918 -0.07358 -0.12404 0.07810 D41 -2.97174 -0.00237 -0.07964 -0.02378 -0.10470 -3.07644 D42 -3.11087 -0.00003 0.02728 -0.02595 0.00261 -3.10826 D43 -0.00157 0.00024 -0.00317 0.02385 0.02196 0.02039 D44 -0.02084 0.00029 0.01311 0.01396 0.02516 0.00432 D45 3.06269 0.00163 0.04677 0.01647 0.06064 3.12333 D46 -2.99419 -0.00272 -0.07251 -0.03061 -0.10044 -3.09463 D47 0.08934 -0.00139 -0.03886 -0.02811 -0.06496 0.02439 D48 3.08205 0.00100 0.03907 -0.00971 0.02922 3.11127 D49 -0.06527 0.00128 0.02607 0.01963 0.04556 -0.01971 D50 0.00176 -0.00036 0.00436 -0.01266 -0.00816 -0.00640 D51 3.13763 -0.00008 -0.00864 0.01668 0.00818 -3.13738 Item Value Threshold Converged? Maximum Force 0.021673 0.000450 NO RMS Force 0.004409 0.000300 NO Maximum Displacement 0.372067 0.001800 NO RMS Displacement 0.093093 0.001200 NO Predicted change in Energy=-1.244311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579943 -0.132108 1.732795 2 6 0 -0.185295 0.938406 0.966628 3 6 0 0.756697 -1.587070 0.376900 4 6 0 -0.121727 -1.443355 1.405197 5 1 0 -1.343415 -0.006991 2.505545 6 1 0 -0.575072 -2.309573 1.888689 7 1 0 0.941882 -2.556678 -0.066149 8 1 0 -0.573832 1.932993 1.192515 9 16 0 -1.357317 0.366155 -0.805064 10 8 0 -0.699992 -0.905581 -1.124310 11 8 0 -2.730111 0.503284 -0.378425 12 6 0 1.619716 -0.469268 -0.052818 13 6 0 2.799989 -0.700338 -0.640047 14 1 0 3.154040 -1.688074 -0.894510 15 1 0 3.489869 0.084007 -0.917895 16 6 0 1.114160 0.891279 0.260323 17 6 0 1.787601 2.011022 -0.044147 18 1 0 2.749269 2.017029 -0.533664 19 1 0 1.427045 3.002033 0.184248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374322 0.000000 3 C 2.396241 2.759195 0.000000 4 C 1.427113 2.422637 1.360029 0.000000 5 H 1.093474 2.145526 3.382048 2.183215 0.000000 6 H 2.183043 3.398748 2.140356 1.090697 2.504545 7 H 3.380930 3.814809 1.082001 2.129697 4.282184 8 H 2.134616 1.091416 3.850504 3.413116 2.465734 9 S 2.700612 2.200000 3.111460 3.112277 3.331601 10 O 2.962385 2.835000 2.200000 2.649906 3.794378 11 O 3.079642 2.911114 4.134963 3.711385 3.240461 12 C 2.853173 2.505770 1.476123 2.471291 3.941963 13 C 4.168598 3.765476 2.448574 3.643010 5.248169 14 H 4.823525 4.638253 2.715500 4.009886 5.883325 15 H 4.861712 4.217613 3.455318 4.557765 5.923585 16 C 2.466877 1.479754 2.506708 2.879005 3.447838 17 C 3.654559 2.462619 3.766472 4.204623 4.514042 18 H 4.565006 3.467848 4.217700 4.896535 5.484844 19 H 4.030985 2.733188 4.641804 4.863218 4.702988 6 7 8 9 10 6 H 0.000000 7 H 2.486685 0.000000 8 H 4.299305 4.902935 0.000000 9 S 3.876562 3.791474 2.656907 0.000000 10 O 3.326404 2.557651 3.666211 1.466734 0.000000 11 O 4.206680 4.790033 3.026790 1.444087 2.581207 12 C 3.460241 2.194748 3.483299 3.182222 2.592202 13 C 4.513887 2.688479 4.655683 4.295095 3.539281 14 H 4.694543 2.516803 5.600431 4.957843 3.939374 15 H 5.489070 3.767085 4.938244 4.856702 4.310085 16 C 3.968694 3.467661 2.191682 2.742081 2.904663 17 C 5.290144 4.645386 2.666794 3.629752 3.982644 18 H 5.969801 4.940042 3.745632 4.434308 4.559377 19 H 5.926782 5.585459 2.482530 3.959705 4.637463 11 12 13 14 15 11 O 0.000000 12 C 4.469102 0.000000 13 C 5.665612 1.338385 0.000000 14 H 6.300129 2.132623 1.079688 0.000000 15 H 6.257393 2.133529 1.080894 1.803773 0.000000 16 C 3.916243 1.484835 2.487153 3.485371 2.771982 17 C 4.774383 2.485981 2.954911 4.034053 2.715611 18 H 5.686749 2.772864 2.719922 3.744574 2.105398 19 H 4.882857 3.484717 4.033855 5.113055 3.739631 16 17 18 19 16 C 0.000000 17 C 1.341659 0.000000 18 H 2.138062 1.079105 0.000000 19 H 2.135173 1.079012 1.798306 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567393 -0.494493 1.654593 2 6 0 -0.256286 0.725041 1.102590 3 6 0 0.822320 -1.577069 0.030186 4 6 0 -0.038685 -1.687669 1.077141 5 1 0 -1.318592 -0.567428 2.445837 6 1 0 -0.427369 -2.657087 1.391422 7 1 0 1.055218 -2.431016 -0.592117 8 1 0 -0.698737 1.631751 1.518887 9 16 0 -1.433066 0.426278 -0.732057 10 8 0 -0.707858 -0.717078 -1.296077 11 8 0 -2.801192 0.392014 -0.271139 12 6 0 1.605892 -0.345262 -0.188002 13 6 0 2.783788 -0.384798 -0.822253 14 1 0 3.190738 -1.281566 -1.264886 15 1 0 3.418302 0.480421 -0.953092 16 6 0 1.026626 0.895942 0.385232 17 6 0 1.623855 2.093764 0.292551 18 1 0 2.571593 2.253987 -0.197947 19 1 0 1.209600 2.998278 0.710301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5878011 0.9271062 0.8403839 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 346.9871212866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998442 -0.051580 0.016515 -0.013398 Ang= -6.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.807240526831E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 1.0002 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 -0.004795702 -0.004590069 0.006391409 2 6 0.010501795 0.009616645 0.010217018 3 6 0.005347583 -0.003093276 -0.004040134 4 6 -0.006344097 -0.000991818 0.007976084 5 1 -0.000372750 -0.001485139 -0.000436216 6 1 -0.000529949 0.001600559 -0.000184029 7 1 0.002222847 -0.004504194 -0.002454323 8 1 -0.001010629 0.003121142 0.000004051 9 16 -0.012799621 -0.013826174 -0.011386073 10 8 -0.003585353 0.009626826 0.000871389 11 8 0.007813070 0.001225858 -0.002682191 12 6 -0.001239127 0.001694575 0.000628616 13 6 0.002456616 -0.000676172 -0.002773377 14 1 0.000754024 -0.000678581 0.000481994 15 1 0.000326237 -0.000066199 -0.000629536 16 6 0.002743003 0.002503764 -0.002436164 17 6 -0.001823965 0.000257732 0.000629433 18 1 0.000268728 -0.000085828 -0.000327767 19 1 0.000067290 0.000350347 0.000149816 ------------------------------------------------------------------- Cartesian Forces: Max 0.013826174 RMS 0.004783215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014058322 RMS 0.002664789 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.20D-02 DEPred=-1.24D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 8.4853D-01 2.3468D+00 Trust test= 9.64D-01 RLast= 7.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01125 0.01347 0.01498 0.01795 0.01990 Eigenvalues --- 0.02200 0.02474 0.02898 0.02940 0.02944 Eigenvalues --- 0.02997 0.03386 0.03938 0.04880 0.05421 Eigenvalues --- 0.08076 0.10730 0.11987 0.13909 0.15105 Eigenvalues --- 0.15592 0.15794 0.16000 0.16000 0.16004 Eigenvalues --- 0.16055 0.16974 0.19009 0.22236 0.24873 Eigenvalues --- 0.25290 0.30308 0.32563 0.32946 0.33406 Eigenvalues --- 0.35165 0.35354 0.35521 0.35811 0.35855 Eigenvalues --- 0.35906 0.36026 0.36397 0.39841 0.44789 Eigenvalues --- 0.58165 0.61403 0.69057 0.933801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69054286D-03 EMin= 1.12470768D-02 Quartic linear search produced a step of 0.06385. Iteration 1 RMS(Cart)= 0.02544404 RMS(Int)= 0.00044406 Iteration 2 RMS(Cart)= 0.00044431 RMS(Int)= 0.00024880 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00024880 Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59709 0.00968 -0.00491 0.02620 0.02126 2.61835 R2 2.69685 0.00133 0.00456 0.00603 0.01070 2.70755 R3 2.06637 -0.00022 0.00055 -0.00039 0.00016 2.06653 R4 2.06248 0.00320 -0.00011 0.00952 0.00941 2.07189 R5 4.15740 0.01406 0.00000 0.00000 0.00000 4.15740 R6 2.79633 0.00327 -0.00004 0.00971 0.00957 2.80590 R7 2.57008 0.01152 -0.00512 0.02920 0.02420 2.59428 R8 2.04469 0.00542 -0.00122 0.01657 0.01536 2.06004 R9 4.15740 0.00329 0.00000 0.00000 0.00000 4.15740 R10 2.78947 0.00400 -0.00061 0.01339 0.01283 2.80229 R11 2.06112 -0.00113 0.00010 -0.00279 -0.00269 2.05842 R12 2.77173 -0.00756 -0.00427 -0.01337 -0.01768 2.75404 R13 2.72893 -0.00810 -0.00124 -0.00928 -0.01052 2.71841 R14 2.52918 0.00465 -0.00124 0.00915 0.00791 2.53709 R15 2.80593 0.00359 0.00038 0.01183 0.01216 2.81809 R16 2.04031 0.00075 -0.00037 0.00229 0.00193 2.04224 R17 2.04259 0.00032 -0.00025 0.00102 0.00078 2.04337 R18 2.53537 -0.00041 -0.00007 -0.00043 -0.00050 2.53487 R19 2.03921 0.00039 -0.00015 0.00112 0.00097 2.04018 R20 2.03904 0.00033 -0.00006 0.00095 0.00090 2.03994 A1 2.08924 -0.00131 0.00050 -0.00227 -0.00183 2.08741 A2 2.10057 0.00209 0.00372 0.01023 0.01368 2.11425 A3 2.08465 -0.00084 -0.00477 -0.00927 -0.01427 2.07038 A4 2.08544 -0.00004 0.00285 0.00596 0.00835 2.09379 A5 1.66429 -0.00086 -0.00236 -0.00626 -0.00837 1.65592 A6 2.08686 0.00145 0.00314 0.00722 0.00981 2.09667 A7 1.78653 0.00158 -0.00536 -0.00425 -0.00963 1.77690 A8 2.02687 -0.00072 -0.00061 -0.00238 -0.00371 2.02316 A9 1.64602 -0.00224 -0.00256 -0.01440 -0.01683 1.62919 A10 2.11161 0.00098 0.00082 0.00861 0.00906 2.12067 A11 1.62636 -0.00013 -0.00108 -0.00641 -0.00723 1.61913 A12 2.11496 -0.00017 0.00321 0.00090 0.00392 2.11889 A13 1.68253 0.00053 -0.00451 0.00507 0.00031 1.68285 A14 2.04804 -0.00074 -0.00199 -0.00747 -0.01001 2.03803 A15 1.52468 -0.00097 -0.00346 -0.01361 -0.01698 1.50770 A16 2.06921 -0.00009 -0.00113 0.00267 0.00127 2.07048 A17 2.08805 -0.00109 -0.00482 -0.01078 -0.01617 2.07188 A18 2.11730 0.00112 0.00559 0.00653 0.01128 2.12857 A19 1.73358 -0.00086 -0.00247 0.00482 0.00211 1.73569 A20 1.81709 -0.00015 -0.00141 -0.00009 -0.00171 1.81539 A21 2.18055 0.00203 0.00926 0.02417 0.03342 2.21398 A22 2.00072 0.00389 0.00293 0.00748 0.01061 2.01133 A23 2.10898 -0.00128 0.00255 -0.00466 -0.00243 2.10655 A24 2.01907 0.00038 -0.00092 0.00297 0.00196 2.02103 A25 2.15434 0.00092 -0.00092 0.00238 0.00115 2.15549 A26 2.15380 -0.00007 -0.00048 -0.00018 -0.00068 2.15311 A27 2.15358 0.00052 -0.00008 0.00340 0.00330 2.15688 A28 1.97574 -0.00045 0.00059 -0.00312 -0.00255 1.97319 A29 2.01400 0.00031 0.00002 0.00167 0.00165 2.01565 A30 2.12061 -0.00190 0.00038 -0.00737 -0.00703 2.11358 A31 2.14835 0.00160 -0.00032 0.00593 0.00557 2.15392 A32 2.15905 -0.00022 0.00006 -0.00129 -0.00124 2.15782 A33 2.15408 0.00024 -0.00017 0.00153 0.00137 2.15544 A34 1.97001 -0.00003 0.00011 -0.00023 -0.00012 1.96989 D1 3.09319 -0.00054 -0.00197 -0.00609 -0.00847 3.08471 D2 1.21768 -0.00186 0.00489 0.00119 0.00590 1.22358 D3 -0.49357 0.00100 0.00853 0.02034 0.02883 -0.46474 D4 0.09396 -0.00003 0.00600 0.00534 0.01121 0.10517 D5 -1.78155 -0.00134 0.01286 0.01261 0.02558 -1.75597 D6 2.79039 0.00152 0.01650 0.03177 0.04851 2.83890 D7 0.06006 -0.00058 -0.00419 -0.00760 -0.01170 0.04835 D8 -2.94265 -0.00022 0.01007 0.00457 0.01360 -2.92905 D9 3.06060 -0.00085 -0.01199 -0.01733 -0.02863 3.03197 D10 0.05789 -0.00049 0.00226 -0.00516 -0.00332 0.05457 D11 -1.10589 -0.00095 -0.00238 0.00117 -0.00110 -1.10699 D12 1.15900 0.00084 0.00623 0.03030 0.03656 1.19556 D13 3.05183 -0.00103 -0.00298 -0.00209 -0.00499 3.04683 D14 -0.96647 0.00077 0.00563 0.02705 0.03266 -0.93380 D15 0.99324 0.00005 -0.00004 0.00540 0.00533 0.99858 D16 -3.02505 0.00185 0.00856 0.03453 0.04299 -2.98206 D17 0.44263 -0.00053 -0.00696 -0.01360 -0.02061 0.42202 D18 -2.67678 -0.00097 -0.00916 -0.02463 -0.03378 -2.71056 D19 -3.12965 0.00111 0.00435 0.01393 0.01807 -3.11158 D20 0.03412 0.00068 0.00215 0.00290 0.00489 0.03902 D21 -1.27914 0.00155 -0.00342 0.00093 -0.00242 -1.28156 D22 1.88463 0.00111 -0.00562 -0.01010 -0.01560 1.86904 D23 -2.87408 -0.00003 0.00908 0.00353 0.01299 -2.86108 D24 0.12620 -0.00058 -0.00493 -0.01030 -0.01548 0.11072 D25 -1.13887 0.00067 0.00325 0.00688 0.01024 -1.12864 D26 1.86141 0.00012 -0.01075 -0.00695 -0.01824 1.84317 D27 0.41161 -0.00056 -0.00113 -0.01288 -0.01390 0.39771 D28 -2.87130 -0.00111 -0.01514 -0.02671 -0.04237 -2.91367 D29 0.89348 -0.00034 -0.00065 0.00304 0.00238 0.89586 D30 3.01711 0.00070 -0.00080 0.01139 0.01043 3.02754 D31 -1.22006 -0.00014 -0.00363 0.00251 -0.00131 -1.22138 D32 2.66931 0.00095 0.00975 0.03529 0.04498 2.71429 D33 -0.43083 0.00041 0.00230 0.01713 0.01930 -0.41153 D34 -0.33324 0.00031 -0.00056 0.01820 0.01784 -0.31540 D35 2.84980 -0.00023 -0.00801 0.00004 -0.00784 2.84196 D36 -2.00601 0.00021 0.00658 0.01956 0.02606 -1.97995 D37 1.17703 -0.00033 -0.00088 0.00140 0.00038 1.17741 D38 0.13149 0.00013 0.00178 -0.00378 -0.00200 0.12950 D39 -1.86849 0.00004 0.00102 -0.01981 -0.01898 -1.88746 D40 0.07810 -0.00097 -0.00792 -0.03214 -0.04009 0.03802 D41 -3.07644 -0.00064 -0.00668 -0.02281 -0.02952 -3.10596 D42 -3.10826 -0.00041 0.00017 -0.01253 -0.01234 -3.12060 D43 0.02039 -0.00007 0.00140 -0.00320 -0.00178 0.01861 D44 0.00432 0.00037 0.00161 -0.00275 -0.00124 0.00308 D45 3.12333 0.00076 0.00387 0.00829 0.01210 3.13543 D46 -3.09463 -0.00013 -0.00641 -0.02125 -0.02763 -3.12226 D47 0.02439 0.00027 -0.00415 -0.01021 -0.01429 0.01009 D48 3.11127 0.00037 0.00187 0.01158 0.01343 3.12470 D49 -0.01971 0.00035 0.00291 0.01005 0.01294 -0.00677 D50 -0.00640 -0.00008 -0.00052 -0.00024 -0.00075 -0.00715 D51 -3.13738 -0.00010 0.00052 -0.00177 -0.00124 -3.13862 Item Value Threshold Converged? Maximum Force 0.011297 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.103381 0.001800 NO RMS Displacement 0.025419 0.001200 NO Predicted change in Energy=-9.233683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594635 -0.140127 1.749056 2 6 0 -0.179169 0.940560 0.987929 3 6 0 0.772513 -1.599213 0.398341 4 6 0 -0.126459 -1.455111 1.425844 5 1 0 -1.386813 -0.034840 2.495544 6 1 0 -0.608511 -2.312083 1.894606 7 1 0 0.964352 -2.570089 -0.058797 8 1 0 -0.575106 1.941544 1.196138 9 16 0 -1.327968 0.364430 -0.797662 10 8 0 -0.672579 -0.900214 -1.106023 11 8 0 -2.699132 0.552403 -0.405340 12 6 0 1.631627 -0.472935 -0.040342 13 6 0 2.799208 -0.703226 -0.661803 14 1 0 3.158026 -1.693242 -0.904797 15 1 0 3.476099 0.080638 -0.972602 16 6 0 1.121487 0.892817 0.273297 17 6 0 1.777751 2.018008 -0.047024 18 1 0 2.731791 2.030630 -0.552222 19 1 0 1.411081 3.007223 0.181668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385572 0.000000 3 C 2.412977 2.775565 0.000000 4 C 1.432772 2.435936 1.372836 0.000000 5 H 1.093562 2.163958 3.392376 2.179431 0.000000 6 H 2.176871 3.403833 2.157364 1.089271 2.480467 7 H 3.406389 3.837699 1.090127 2.153417 4.298852 8 H 2.153939 1.096397 3.871630 3.433848 2.500683 9 S 2.697800 2.200000 3.114215 3.114214 3.317843 10 O 2.955551 2.831349 2.200000 2.648868 3.772305 11 O 3.090296 2.905525 4.162652 3.741923 3.237617 12 C 2.875577 2.516801 1.482910 2.491031 3.966563 13 C 4.200892 3.780791 2.456459 3.671938 5.285675 14 H 4.851553 4.653622 2.719868 4.034407 5.913391 15 H 4.901738 4.236051 3.465654 4.592330 5.974051 16 C 2.487954 1.484818 2.519451 2.898017 3.477140 17 C 3.675822 2.462023 3.780627 4.225862 4.548989 18 H 4.590553 3.469006 4.232978 4.922675 5.524305 19 H 4.047890 2.729477 4.655531 4.881027 4.736705 6 7 8 9 10 6 H 0.000000 7 H 2.521160 0.000000 8 H 4.310721 4.929465 0.000000 9 S 3.863889 3.796321 2.651288 0.000000 10 O 3.316813 2.562169 3.658556 1.457376 0.000000 11 O 4.226787 4.826092 3.000988 1.438520 2.589974 12 C 3.484925 2.200830 3.496893 3.167636 2.574415 13 C 4.553701 2.686166 4.672553 4.265200 3.505631 14 H 4.733542 2.509339 5.617996 4.936562 3.917005 15 H 5.534441 3.764341 4.957688 4.815621 4.265138 16 C 3.986593 3.482341 2.197702 2.725065 2.887241 17 C 5.311672 4.659656 2.662187 3.597676 3.954948 18 H 6.000311 4.953173 3.741693 4.395237 4.526177 19 H 5.942047 5.600339 2.471793 3.930118 4.611708 11 12 13 14 15 11 O 0.000000 12 C 4.465424 0.000000 13 C 5.645717 1.342570 0.000000 14 H 6.292749 2.136897 1.080708 0.000000 15 H 6.219150 2.139540 1.081305 1.803447 0.000000 16 C 3.895325 1.491271 2.497301 3.496155 2.784977 17 C 4.724285 2.495234 2.970933 4.051458 2.737605 18 H 5.630422 2.782125 2.736882 3.764733 2.129127 19 H 4.823335 3.494199 4.050404 5.130945 3.763182 16 17 18 19 16 C 0.000000 17 C 1.341395 0.000000 18 H 2.137563 1.079618 0.000000 19 H 2.136111 1.079487 1.799056 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599929 -0.552621 1.646571 2 6 0 -0.277515 0.692878 1.132185 3 6 0 0.846275 -1.585601 0.014425 4 6 0 -0.042886 -1.730351 1.050340 5 1 0 -1.384633 -0.667611 2.399495 6 1 0 -0.453054 -2.700854 1.326742 7 1 0 1.100377 -2.420321 -0.639067 8 1 0 -0.741644 1.594442 1.549143 9 16 0 -1.412034 0.424135 -0.733462 10 8 0 -0.671712 -0.693680 -1.304739 11 8 0 -2.786250 0.421475 -0.308183 12 6 0 1.613353 -0.330844 -0.175828 13 6 0 2.783675 -0.336068 -0.833715 14 1 0 3.209388 -1.222348 -1.282275 15 1 0 3.396194 0.544288 -0.971600 16 6 0 1.010600 0.895243 0.421908 17 6 0 1.577525 2.108660 0.347363 18 1 0 2.519224 2.299492 -0.144940 19 1 0 1.143793 2.996604 0.781789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5684446 0.9330973 0.8436640 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 346.7286952477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.011438 0.005459 -0.003880 Ang= -1.52 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) = 0.733347587982E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0002 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 0.002096431 0.000357623 -0.003359301 2 6 0.007786737 0.000331478 0.014975846 3 6 -0.001391798 0.000730572 0.004236507 4 6 0.001407134 0.003348373 -0.004078271 5 1 0.001130228 0.000380396 -0.000710668 6 1 0.001390228 0.000633504 -0.000530436 7 1 0.000814866 -0.000465117 0.000956369 8 1 0.000168835 -0.000327950 0.000728321 9 16 -0.011903682 -0.007566308 -0.012208488 10 8 -0.002092348 0.003830242 -0.000597269 11 8 0.004459977 0.000361145 -0.001516209 12 6 -0.001431195 0.000909632 0.000574217 13 6 -0.002023377 0.000383047 0.000877848 14 1 0.000051676 -0.000041899 0.000258031 15 1 -0.000313462 -0.000191812 -0.000098439 16 6 0.000505600 -0.001986663 0.000027157 17 6 -0.000888689 -0.000662740 0.000437657 18 1 0.000119968 -0.000064595 -0.000094103 19 1 0.000112870 0.000041070 0.000121233 ------------------------------------------------------------------- Cartesian Forces: Max 0.014975846 RMS 0.003656061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014488447 RMS 0.001946678 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.39D-04 DEPred=-9.23D-04 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.4270D+00 5.0419D-01 Trust test= 8.00D-01 RLast= 1.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01094 0.01333 0.01490 0.01839 0.01980 Eigenvalues --- 0.02212 0.02479 0.02789 0.02940 0.02942 Eigenvalues --- 0.02997 0.03415 0.03874 0.04715 0.05097 Eigenvalues --- 0.08152 0.10637 0.11903 0.13925 0.15227 Eigenvalues --- 0.15552 0.15830 0.15991 0.16000 0.16001 Eigenvalues --- 0.16055 0.17065 0.18956 0.22256 0.24889 Eigenvalues --- 0.25121 0.30372 0.32423 0.32702 0.33245 Eigenvalues --- 0.35276 0.35414 0.35807 0.35822 0.35899 Eigenvalues --- 0.36006 0.36040 0.36539 0.43996 0.54758 Eigenvalues --- 0.58090 0.60530 0.72397 0.908271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.24171395D-04 EMin= 1.09363282D-02 Quartic linear search produced a step of -0.14436. Iteration 1 RMS(Cart)= 0.01098619 RMS(Int)= 0.00008809 Iteration 2 RMS(Cart)= 0.00009308 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001260 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61835 -0.00571 -0.00307 -0.00775 -0.01082 2.60753 R2 2.70755 -0.00297 -0.00154 -0.00129 -0.00283 2.70472 R3 2.06653 -0.00127 -0.00002 -0.00287 -0.00289 2.06364 R4 2.07189 -0.00022 -0.00136 0.00220 0.00084 2.07273 R5 4.15740 0.01449 0.00000 0.00000 0.00000 4.15740 R6 2.80590 -0.00202 -0.00138 -0.00156 -0.00293 2.80297 R7 2.59428 -0.00585 -0.00349 -0.00594 -0.00944 2.58484 R8 2.06004 0.00016 -0.00222 0.00522 0.00300 2.06304 R9 4.15740 0.00308 0.00000 0.00000 0.00000 4.15740 R10 2.80229 -0.00285 -0.00185 -0.00164 -0.00350 2.79880 R11 2.05842 -0.00134 0.00039 -0.00375 -0.00336 2.05507 R12 2.75404 -0.00361 0.00255 -0.00947 -0.00692 2.74712 R13 2.71841 -0.00462 0.00152 -0.00775 -0.00623 2.71218 R14 2.53709 -0.00249 -0.00114 -0.00019 -0.00133 2.53576 R15 2.81809 -0.00319 -0.00176 -0.00353 -0.00528 2.81281 R16 2.04224 0.00000 -0.00028 0.00075 0.00047 2.04271 R17 2.04337 -0.00031 -0.00011 -0.00039 -0.00050 2.04287 R18 2.53487 -0.00101 0.00007 -0.00141 -0.00134 2.53353 R19 2.04018 0.00015 -0.00014 0.00069 0.00055 2.04073 R20 2.03994 0.00002 -0.00013 0.00036 0.00023 2.04017 A1 2.08741 0.00026 0.00026 0.00062 0.00089 2.08830 A2 2.11425 -0.00053 -0.00198 0.00225 0.00028 2.11453 A3 2.07038 0.00032 0.00206 -0.00214 -0.00009 2.07029 A4 2.09379 0.00024 -0.00121 -0.00026 -0.00144 2.09235 A5 1.65592 -0.00021 0.00121 -0.00079 0.00040 1.65632 A6 2.09667 -0.00040 -0.00142 0.00193 0.00054 2.09721 A7 1.77690 0.00057 0.00139 0.00252 0.00391 1.78081 A8 2.02316 0.00014 0.00054 0.00038 0.00097 2.02413 A9 1.62919 -0.00035 0.00243 -0.00691 -0.00448 1.62471 A10 2.12067 0.00055 -0.00131 0.00277 0.00148 2.12215 A11 1.61913 0.00051 0.00104 -0.00355 -0.00251 1.61661 A12 2.11889 -0.00106 -0.00057 -0.00043 -0.00100 2.11788 A13 1.68285 -0.00063 -0.00005 0.01045 0.01041 1.69326 A14 2.03803 0.00044 0.00144 -0.00220 -0.00072 2.03731 A15 1.50770 0.00077 0.00245 -0.00828 -0.00584 1.50186 A16 2.07048 0.00128 -0.00018 0.00310 0.00292 2.07340 A17 2.07188 0.00018 0.00233 -0.00247 -0.00013 2.07174 A18 2.12857 -0.00135 -0.00163 0.00004 -0.00158 2.12700 A19 1.73569 -0.00275 -0.00030 0.00022 -0.00010 1.73559 A20 1.81539 0.00081 0.00025 -0.00033 -0.00010 1.81529 A21 2.21398 0.00106 -0.00482 0.02084 0.01602 2.23000 A22 2.01133 0.00134 -0.00153 0.00306 0.00152 2.01285 A23 2.10655 -0.00064 0.00035 -0.00257 -0.00219 2.10436 A24 2.02103 0.00048 -0.00028 0.00246 0.00216 2.02320 A25 2.15549 0.00016 -0.00017 0.00018 0.00004 2.15553 A26 2.15311 -0.00009 0.00010 -0.00049 -0.00039 2.15272 A27 2.15688 0.00001 -0.00048 0.00117 0.00069 2.15758 A28 1.97319 0.00007 0.00037 -0.00067 -0.00030 1.97289 A29 2.01565 -0.00040 -0.00024 -0.00040 -0.00066 2.01499 A30 2.11358 -0.00006 0.00102 -0.00239 -0.00136 2.11221 A31 2.15392 0.00045 -0.00080 0.00282 0.00203 2.15595 A32 2.15782 -0.00013 0.00018 -0.00105 -0.00087 2.15695 A33 2.15544 0.00012 -0.00020 0.00109 0.00089 2.15633 A34 1.96989 0.00001 0.00002 -0.00006 -0.00004 1.96984 D1 3.08471 0.00036 0.00122 0.00468 0.00592 3.09063 D2 1.22358 -0.00024 -0.00085 0.00226 0.00142 1.22500 D3 -0.46474 0.00035 -0.00416 0.01049 0.00633 -0.45841 D4 0.10517 -0.00009 -0.00162 -0.00044 -0.00206 0.10311 D5 -1.75597 -0.00069 -0.00369 -0.00285 -0.00656 -1.76252 D6 2.83890 -0.00010 -0.00700 0.00538 -0.00165 2.83725 D7 0.04835 -0.00021 0.00169 -0.00519 -0.00351 0.04485 D8 -2.92905 -0.00079 -0.00196 -0.00964 -0.01158 -2.94062 D9 3.03197 0.00015 0.00413 0.00019 0.00430 3.03627 D10 0.05457 -0.00043 0.00048 -0.00425 -0.00377 0.05080 D11 -1.10699 0.00069 0.00016 0.00667 0.00682 -1.10017 D12 1.19556 0.00091 -0.00528 0.03005 0.02477 1.22033 D13 3.04683 0.00037 0.00072 0.00660 0.00730 3.05414 D14 -0.93380 0.00059 -0.00472 0.02998 0.02525 -0.90855 D15 0.99858 0.00022 -0.00077 0.00760 0.00682 1.00539 D16 -2.98206 0.00044 -0.00621 0.03098 0.02477 -2.95730 D17 0.42202 -0.00042 0.00297 -0.00261 0.00037 0.42239 D18 -2.71056 -0.00013 0.00488 -0.00567 -0.00080 -2.71136 D19 -3.11158 -0.00040 -0.00261 0.00282 0.00022 -3.11136 D20 0.03902 -0.00011 -0.00071 -0.00024 -0.00095 0.03807 D21 -1.28156 0.00009 0.00035 0.00215 0.00249 -1.27907 D22 1.86904 0.00038 0.00225 -0.00091 0.00132 1.87036 D23 -2.86108 -0.00095 -0.00188 -0.00747 -0.00938 -2.87046 D24 0.11072 -0.00019 0.00223 -0.00310 -0.00088 0.10985 D25 -1.12864 -0.00130 -0.00148 0.00306 0.00158 -1.12706 D26 1.84317 -0.00053 0.00263 0.00743 0.01008 1.85325 D27 0.39771 -0.00011 0.00201 -0.00881 -0.00681 0.39090 D28 -2.91367 0.00066 0.00612 -0.00445 0.00169 -2.91198 D29 0.89586 -0.00103 -0.00034 0.00482 0.00447 0.90034 D30 3.02754 -0.00048 -0.00151 0.00839 0.00690 3.03444 D31 -1.22138 0.00004 0.00019 0.00524 0.00544 -1.21593 D32 2.71429 -0.00007 -0.00649 0.02140 0.01490 2.72920 D33 -0.41153 0.00036 -0.00279 0.01638 0.01360 -0.39793 D34 -0.31540 0.00073 -0.00258 0.01980 0.01721 -0.29820 D35 2.84196 0.00115 0.00113 0.01479 0.01590 2.85786 D36 -1.97995 0.00105 -0.00376 0.01221 0.00846 -1.97149 D37 1.17741 0.00148 -0.00005 0.00720 0.00715 1.18456 D38 0.12950 -0.00031 0.00029 -0.00788 -0.00758 0.12192 D39 -1.88746 0.00052 0.00274 -0.01894 -0.01622 -1.90368 D40 0.03802 0.00001 0.00579 -0.01729 -0.01150 0.02651 D41 -3.10596 0.00004 0.00426 -0.01387 -0.00961 -3.11556 D42 -3.12060 -0.00044 0.00178 -0.01186 -0.01008 -3.13068 D43 0.01861 -0.00042 0.00026 -0.00844 -0.00818 0.01043 D44 0.00308 0.00014 0.00018 -0.00941 -0.00924 -0.00616 D45 3.13543 -0.00016 -0.00175 -0.00630 -0.00806 3.12737 D46 -3.12226 0.00059 0.00399 -0.01455 -0.01056 -3.13282 D47 0.01009 0.00028 0.00206 -0.01144 -0.00939 0.00071 D48 3.12470 -0.00014 -0.00194 0.00480 0.00286 3.12756 D49 -0.00677 -0.00003 -0.00187 0.00740 0.00553 -0.00124 D50 -0.00715 0.00018 0.00011 0.00151 0.00161 -0.00553 D51 -3.13862 0.00030 0.00018 0.00410 0.00428 -3.13433 Item Value Threshold Converged? Maximum Force 0.006089 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.047186 0.001800 NO RMS Displacement 0.010998 0.001200 NO Predicted change in Energy=-1.862602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595815 -0.140440 1.745170 2 6 0 -0.180438 0.936874 0.989632 3 6 0 0.775735 -1.600080 0.405778 4 6 0 -0.123373 -1.453276 1.426092 5 1 0 -1.386485 -0.036021 2.491139 6 1 0 -0.598536 -2.308895 1.900202 7 1 0 0.977738 -2.574732 -0.042649 8 1 0 -0.577128 1.937528 1.200327 9 16 0 -1.319158 0.359999 -0.802164 10 8 0 -0.668016 -0.904774 -1.101583 11 8 0 -2.687839 0.577373 -0.428893 12 6 0 1.627344 -0.472863 -0.038835 13 6 0 2.789012 -0.702715 -0.669948 14 1 0 3.150752 -1.693500 -0.906493 15 1 0 3.459110 0.081009 -0.994596 16 6 0 1.119423 0.890227 0.276705 17 6 0 1.774233 2.016286 -0.040564 18 1 0 2.727728 2.030248 -0.547374 19 1 0 1.409276 3.004926 0.193865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379848 0.000000 3 C 2.409495 2.773317 0.000000 4 C 1.431275 2.430343 1.367840 0.000000 5 H 1.092031 2.157683 3.386769 2.176784 0.000000 6 H 2.173992 3.396904 2.150428 1.087495 2.477101 7 H 3.405605 3.839056 1.091714 2.151118 4.295892 8 H 2.148291 1.096842 3.869911 3.428471 2.493221 9 S 2.694917 2.200000 3.112813 3.111751 3.317712 10 O 2.948461 2.828883 2.200000 2.643223 3.765446 11 O 3.101350 2.903190 4.175442 3.760451 3.255206 12 C 2.869776 2.512604 1.481059 2.484397 3.959137 13 C 4.195950 3.776254 2.452700 3.665885 5.279368 14 H 4.845624 4.648762 2.715048 4.027227 5.905731 15 H 4.898752 4.232727 3.462313 4.587804 5.970246 16 C 2.482077 1.483267 2.517222 2.890958 3.470047 17 C 3.668438 2.459101 3.778137 4.217801 4.540002 18 H 4.584057 3.466307 4.230609 4.915107 5.516228 19 H 4.039834 2.727137 4.653209 4.872674 4.726638 6 7 8 9 10 6 H 0.000000 7 H 2.515944 0.000000 8 H 4.303765 4.931844 0.000000 9 S 3.865886 3.803320 2.655028 0.000000 10 O 3.314678 2.572665 3.658651 1.453716 0.000000 11 O 4.256808 4.849887 2.993239 1.435225 2.594023 12 C 3.476409 2.199967 3.493594 3.155662 2.566058 13 C 4.545433 2.679304 4.669015 4.245456 3.489725 14 H 4.723706 2.498957 5.614280 4.920146 3.904245 15 H 5.527747 3.757176 4.955357 4.790272 4.244571 16 C 3.977626 3.482528 2.197316 2.718782 2.883859 17 C 5.301301 4.659598 2.659871 3.590597 3.952585 18 H 5.990227 4.952075 3.739669 4.385422 4.522452 19 H 5.931238 5.601317 2.469434 3.928366 4.612925 11 12 13 14 15 11 O 0.000000 12 C 4.458244 0.000000 13 C 5.629620 1.341867 0.000000 14 H 6.282842 2.136248 1.080956 0.000000 15 H 6.192849 2.139070 1.081041 1.803255 0.000000 16 C 3.884712 1.488477 2.494222 3.493122 2.783016 17 C 4.704397 2.493480 2.969657 4.050574 2.737569 18 H 5.608319 2.781190 2.736396 3.764866 2.129427 19 H 4.802831 3.492380 4.049252 5.130179 3.763449 16 17 18 19 16 C 0.000000 17 C 1.340688 0.000000 18 H 2.136679 1.079909 0.000000 19 H 2.136078 1.079611 1.799375 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595167 -0.562023 1.644186 2 6 0 -0.282033 0.682615 1.137429 3 6 0 0.858530 -1.583141 0.016380 4 6 0 -0.027589 -1.732702 1.047599 5 1 0 -1.375667 -0.685069 2.397984 6 1 0 -0.423727 -2.705999 1.327619 7 1 0 1.127188 -2.418941 -0.632542 8 1 0 -0.751800 1.578917 1.560543 9 16 0 -1.409357 0.413230 -0.732483 10 8 0 -0.667048 -0.700331 -1.300152 11 8 0 -2.782718 0.433060 -0.316120 12 6 0 1.609081 -0.321165 -0.177598 13 6 0 2.771654 -0.314630 -0.847664 14 1 0 3.205264 -1.198623 -1.293763 15 1 0 3.370900 0.572479 -0.997971 16 6 0 1.002107 0.896292 0.426509 17 6 0 1.559297 2.113749 0.357340 18 1 0 2.497804 2.313910 -0.137981 19 1 0 1.122604 2.995846 0.800921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5664507 0.9370160 0.8473314 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 347.0198872257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001349 -0.000252 -0.002533 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708790420208E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0002 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 0.000270689 -0.001510967 0.000113160 2 6 0.008491286 0.004955228 0.013857111 3 6 0.001685707 -0.001320361 0.001407591 4 6 -0.000682401 0.001447413 -0.000745449 5 1 0.000234982 0.000288781 -0.000068262 6 1 0.000518150 -0.000261497 -0.000013548 7 1 0.000543386 0.000111366 0.001042361 8 1 0.000107827 -0.000096233 0.000350054 9 16 -0.011037241 -0.005774172 -0.013286404 10 8 -0.002105759 0.002182799 -0.001597118 11 8 0.002506610 0.000146920 -0.000922160 12 6 -0.000298763 0.000345296 -0.000294014 13 6 -0.000654284 0.000095878 0.000375652 14 1 -0.000040843 0.000061775 0.000013180 15 1 -0.000135307 -0.000114478 -0.000006482 16 6 0.000365903 -0.000847572 -0.000397638 17 6 0.000086056 0.000279828 0.000207431 18 1 0.000088398 0.000017645 -0.000020441 19 1 0.000055602 -0.000007651 -0.000015024 ------------------------------------------------------------------- Cartesian Forces: Max 0.013857111 RMS 0.003390911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015527786 RMS 0.001669832 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.46D-04 DEPred=-1.86D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 1.4270D+00 2.2711D-01 Trust test= 1.32D+00 RLast= 7.57D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00871 0.01331 0.01508 0.01847 0.01983 Eigenvalues --- 0.02191 0.02420 0.02781 0.02940 0.02942 Eigenvalues --- 0.03001 0.03468 0.03543 0.04179 0.04973 Eigenvalues --- 0.08145 0.10749 0.11847 0.13728 0.15158 Eigenvalues --- 0.15559 0.15815 0.15995 0.16001 0.16005 Eigenvalues --- 0.16054 0.17035 0.19041 0.22250 0.24882 Eigenvalues --- 0.25173 0.30127 0.32593 0.33145 0.33517 Eigenvalues --- 0.35248 0.35401 0.35803 0.35848 0.35893 Eigenvalues --- 0.36026 0.36345 0.36682 0.44124 0.56511 Eigenvalues --- 0.59267 0.59852 0.70678 0.869071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04968119D-04 EMin= 8.70930910D-03 Quartic linear search produced a step of 0.48249. Iteration 1 RMS(Cart)= 0.01532607 RMS(Int)= 0.00015007 Iteration 2 RMS(Cart)= 0.00016352 RMS(Int)= 0.00002397 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002397 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60753 0.00018 -0.00522 0.00539 0.00019 2.60772 R2 2.70472 -0.00065 -0.00136 -0.00130 -0.00266 2.70206 R3 2.06364 -0.00019 -0.00140 -0.00023 -0.00163 2.06201 R4 2.07273 -0.00006 0.00041 0.00044 0.00085 2.07358 R5 4.15740 0.01553 0.00000 0.00000 0.00000 4.15740 R6 2.80297 0.00018 -0.00141 0.00241 0.00099 2.80396 R7 2.58484 -0.00035 -0.00456 0.00199 -0.00257 2.58227 R8 2.06304 -0.00043 0.00145 -0.00089 0.00055 2.06359 R9 4.15740 0.00411 0.00000 0.00000 0.00000 4.15740 R10 2.79880 -0.00042 -0.00169 0.00059 -0.00110 2.79770 R11 2.05507 -0.00003 -0.00162 0.00042 -0.00120 2.05387 R12 2.74712 -0.00140 -0.00334 -0.00224 -0.00558 2.74154 R13 2.71218 -0.00261 -0.00300 -0.00422 -0.00722 2.70496 R14 2.53576 -0.00091 -0.00064 -0.00064 -0.00128 2.53448 R15 2.81281 -0.00057 -0.00255 -0.00069 -0.00323 2.80958 R16 2.04271 -0.00007 0.00023 -0.00008 0.00014 2.04285 R17 2.04287 -0.00016 -0.00024 -0.00045 -0.00069 2.04218 R18 2.53353 0.00032 -0.00064 0.00119 0.00055 2.53408 R19 2.04073 0.00009 0.00026 0.00041 0.00067 2.04141 R20 2.04017 -0.00003 0.00011 -0.00006 0.00005 2.04022 A1 2.08830 -0.00016 0.00043 -0.00048 -0.00005 2.08825 A2 2.11453 -0.00015 0.00013 -0.00111 -0.00100 2.11353 A3 2.07029 0.00034 -0.00004 0.00214 0.00207 2.07237 A4 2.09235 0.00013 -0.00070 -0.00122 -0.00193 2.09042 A5 1.65632 -0.00028 0.00019 0.00115 0.00133 1.65765 A6 2.09721 -0.00014 0.00026 -0.00037 -0.00012 2.09709 A7 1.78081 0.00067 0.00189 0.00463 0.00652 1.78733 A8 2.02413 0.00008 0.00047 0.00061 0.00110 2.02523 A9 1.62471 -0.00058 -0.00216 -0.00334 -0.00549 1.61922 A10 2.12215 0.00009 0.00071 -0.00171 -0.00100 2.12114 A11 1.61661 0.00064 -0.00121 -0.00208 -0.00328 1.61333 A12 2.11788 -0.00046 -0.00048 0.00110 0.00057 2.11846 A13 1.69326 -0.00061 0.00502 0.01311 0.01813 1.71139 A14 2.03731 0.00029 -0.00035 -0.00016 -0.00048 2.03684 A15 1.50186 0.00058 -0.00282 -0.00423 -0.00707 1.49479 A16 2.07340 0.00056 0.00141 0.00130 0.00267 2.07607 A17 2.07174 0.00030 -0.00006 0.00327 0.00318 2.07493 A18 2.12700 -0.00078 -0.00076 -0.00323 -0.00403 2.12297 A19 1.73559 -0.00244 -0.00005 0.00163 0.00151 1.73709 A20 1.81529 0.00087 -0.00005 0.00100 0.00083 1.81612 A21 2.23000 0.00084 0.00773 0.00948 0.01721 2.24721 A22 2.01285 0.00165 0.00073 0.00080 0.00152 2.01437 A23 2.10436 -0.00036 -0.00106 -0.00182 -0.00285 2.10151 A24 2.02320 0.00042 0.00104 0.00197 0.00297 2.02617 A25 2.15553 -0.00007 0.00002 -0.00019 -0.00014 2.15539 A26 2.15272 -0.00002 -0.00019 0.00001 -0.00018 2.15254 A27 2.15758 0.00000 0.00033 0.00029 0.00062 2.15820 A28 1.97289 0.00001 -0.00014 -0.00031 -0.00045 1.97244 A29 2.01499 -0.00009 -0.00032 -0.00060 -0.00097 2.01403 A30 2.11221 0.00000 -0.00066 -0.00021 -0.00085 2.11136 A31 2.15595 0.00009 0.00098 0.00078 0.00178 2.15773 A32 2.15695 -0.00001 -0.00042 -0.00003 -0.00045 2.15650 A33 2.15633 0.00005 0.00043 0.00051 0.00094 2.15728 A34 1.96984 -0.00004 -0.00002 -0.00049 -0.00051 1.96933 D1 3.09063 0.00014 0.00286 0.00421 0.00704 3.09768 D2 1.22500 -0.00052 0.00069 -0.00167 -0.00099 1.22401 D3 -0.45841 0.00035 0.00305 0.00160 0.00464 -0.45377 D4 0.10311 -0.00008 -0.00099 -0.00014 -0.00114 0.10197 D5 -1.76252 -0.00074 -0.00316 -0.00601 -0.00917 -1.77169 D6 2.83725 0.00012 -0.00080 -0.00274 -0.00354 2.83371 D7 0.04485 -0.00018 -0.00169 -0.00057 -0.00225 0.04260 D8 -2.94062 -0.00062 -0.00559 -0.00969 -0.01530 -2.95592 D9 3.03627 0.00000 0.00207 0.00338 0.00547 3.04174 D10 0.05080 -0.00045 -0.00182 -0.00573 -0.00757 0.04322 D11 -1.10017 0.00034 0.00329 0.00796 0.01123 -1.08894 D12 1.22033 0.00048 0.01195 0.01992 0.03186 1.25219 D13 3.05414 0.00013 0.00352 0.00781 0.01130 3.06544 D14 -0.90855 0.00027 0.01218 0.01977 0.03193 -0.87662 D15 1.00539 0.00009 0.00329 0.00727 0.01054 1.01593 D16 -2.95730 0.00023 0.01195 0.01924 0.03116 -2.92613 D17 0.42239 -0.00031 0.00018 0.00468 0.00484 0.42723 D18 -2.71136 -0.00012 -0.00038 0.00911 0.00872 -2.70264 D19 -3.11136 -0.00010 0.00011 0.00177 0.00185 -3.10951 D20 0.03807 0.00010 -0.00046 0.00620 0.00573 0.04380 D21 -1.27907 0.00038 0.00120 0.00537 0.00656 -1.27251 D22 1.87036 0.00057 0.00064 0.00981 0.01044 1.88080 D23 -2.87046 -0.00085 -0.00452 -0.01466 -0.01917 -2.88963 D24 0.10985 -0.00028 -0.00042 -0.00462 -0.00505 0.10479 D25 -1.12706 -0.00115 0.00076 -0.00071 0.00007 -1.12699 D26 1.85325 -0.00058 0.00486 0.00933 0.01418 1.86743 D27 0.39090 -0.00008 -0.00329 -0.00691 -0.01020 0.38070 D28 -2.91198 0.00048 0.00081 0.00313 0.00392 -2.90806 D29 0.90034 -0.00034 0.00216 0.00843 0.01059 0.91093 D30 3.03444 -0.00021 0.00333 0.00806 0.01143 3.04587 D31 -1.21593 0.00015 0.00263 0.00726 0.00988 -1.20605 D32 2.72920 -0.00019 0.00719 0.01040 0.01759 2.74679 D33 -0.39793 0.00011 0.00656 0.01280 0.01937 -0.37857 D34 -0.29820 0.00055 0.00830 0.01789 0.02619 -0.27201 D35 2.85786 0.00085 0.00767 0.02030 0.02797 2.88582 D36 -1.97149 0.00094 0.00408 0.00532 0.00940 -1.96209 D37 1.18456 0.00125 0.00345 0.00772 0.01117 1.19573 D38 0.12192 -0.00027 -0.00366 -0.00915 -0.01279 0.10913 D39 -1.90368 0.00035 -0.00783 -0.01742 -0.02535 -1.92903 D40 0.02651 0.00017 -0.00555 0.00139 -0.00416 0.02235 D41 -3.11556 0.00011 -0.00463 -0.00215 -0.00678 -3.12234 D42 -3.13068 -0.00015 -0.00486 -0.00119 -0.00605 -3.13673 D43 0.01043 -0.00022 -0.00395 -0.00472 -0.00867 0.00176 D44 -0.00616 0.00014 -0.00446 -0.01124 -0.01571 -0.02186 D45 3.12737 -0.00006 -0.00389 -0.01581 -0.01971 3.10766 D46 -3.13282 0.00046 -0.00510 -0.00874 -0.01385 3.13652 D47 0.00071 0.00026 -0.00453 -0.01331 -0.01785 -0.01714 D48 3.12756 -0.00013 0.00138 -0.00273 -0.00135 3.12621 D49 -0.00124 -0.00010 0.00267 -0.00223 0.00043 -0.00081 D50 -0.00553 0.00009 0.00078 0.00208 0.00287 -0.00267 D51 -3.13433 0.00012 0.00207 0.00258 0.00465 -3.12968 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.065148 0.001800 NO RMS Displacement 0.015341 0.001200 NO Predicted change in Energy=-8.346634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600397 -0.142243 1.744206 2 6 0 -0.184866 0.935313 0.988918 3 6 0 0.779991 -1.601701 0.414608 4 6 0 -0.122085 -1.452625 1.430137 5 1 0 -1.389564 -0.036655 2.490340 6 1 0 -0.584669 -2.309887 1.912194 7 1 0 0.998174 -2.581096 -0.016274 8 1 0 -0.582521 1.935617 1.201775 9 16 0 -1.309447 0.352546 -0.809887 10 8 0 -0.665082 -0.915464 -1.095637 11 8 0 -2.675001 0.605724 -0.463368 12 6 0 1.621477 -0.472045 -0.041015 13 6 0 2.775797 -0.701639 -0.684150 14 1 0 3.138245 -1.692760 -0.918542 15 1 0 3.438112 0.081737 -1.024033 16 6 0 1.116666 0.889550 0.277891 17 6 0 1.775082 2.016582 -0.029537 18 1 0 2.730480 2.031479 -0.533487 19 1 0 1.413171 3.004741 0.211673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379947 0.000000 3 C 2.409009 2.774387 0.000000 4 C 1.429868 2.429169 1.366479 0.000000 5 H 1.091169 2.156452 3.386001 2.176121 0.000000 6 H 2.174201 3.397588 2.146297 1.086859 2.479858 7 H 3.406278 3.843844 1.092007 2.149543 4.296347 8 H 2.147569 1.097290 3.871523 3.427000 2.490296 9 S 2.696472 2.200000 3.111949 3.112262 3.324063 10 O 2.943936 2.828666 2.200000 2.638734 3.762500 11 O 3.120388 2.901471 4.192916 3.786758 3.284721 12 C 2.869235 2.510836 1.480477 2.483109 3.957738 13 C 4.196251 3.774162 2.449617 3.664957 5.279188 14 H 4.844768 4.646314 2.710524 4.025383 5.904593 15 H 4.901313 4.231611 3.459661 4.588269 5.972545 16 C 2.482536 1.483793 2.517613 2.889283 3.469003 17 C 3.667368 2.459226 3.778815 4.214888 4.536579 18 H 4.583416 3.466777 4.231228 4.912426 5.513209 19 H 4.038145 2.727703 4.654182 4.869268 4.722048 6 7 8 9 10 6 H 0.000000 7 H 2.509569 0.000000 8 H 4.304533 4.937909 0.000000 9 S 3.876026 3.815913 2.661075 0.000000 10 O 3.316313 2.589552 3.662455 1.450761 0.000000 11 O 4.302740 4.883435 2.986601 1.431402 2.598759 12 C 3.472718 2.199367 3.492703 3.140292 2.556795 13 C 4.540947 2.671771 4.667990 4.220940 3.471987 14 H 4.717415 2.486590 5.612928 4.896636 3.885981 15 H 5.524858 3.749607 4.955460 4.760096 4.223238 16 C 3.975159 3.485106 2.198876 2.712501 2.884316 17 C 5.296893 4.662875 2.661011 3.590583 3.960790 18 H 5.984901 4.954215 3.741164 4.383632 4.531041 19 H 5.926922 5.605869 2.471055 3.935781 4.625602 11 12 13 14 15 11 O 0.000000 12 C 4.449685 0.000000 13 C 5.609736 1.341190 0.000000 14 H 6.267698 2.135599 1.081031 0.000000 15 H 6.161092 2.138495 1.080675 1.802744 0.000000 16 C 3.873857 1.486767 2.492011 3.490925 2.781488 17 C 4.688494 2.493389 2.969625 4.050649 2.738305 18 H 5.590790 2.782095 2.737643 3.766231 2.131402 19 H 4.787913 3.492175 4.049259 5.130281 3.764480 16 17 18 19 16 C 0.000000 17 C 1.340979 0.000000 18 H 2.136991 1.080266 0.000000 19 H 2.136898 1.079639 1.799391 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591940 -0.573520 1.646260 2 6 0 -0.287648 0.674736 1.142757 3 6 0 0.870863 -1.582132 0.019535 4 6 0 -0.013979 -1.737156 1.049238 5 1 0 -1.367630 -0.702283 2.402815 6 1 0 -0.390629 -2.715858 1.334789 7 1 0 1.158991 -2.421278 -0.617092 8 1 0 -0.761943 1.566038 1.572490 9 16 0 -1.405649 0.401939 -0.732252 10 8 0 -0.665084 -0.712185 -1.293499 11 8 0 -2.778182 0.453394 -0.329243 12 6 0 1.602860 -0.311335 -0.183116 13 6 0 2.755333 -0.293686 -0.868889 14 1 0 3.193231 -1.174442 -1.317377 15 1 0 3.340801 0.599652 -1.033306 16 6 0 0.994343 0.898718 0.430035 17 6 0 1.548022 2.118706 0.372657 18 1 0 2.485485 2.326341 -0.122343 19 1 0 1.111083 2.995146 0.827144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589129 0.9401670 0.8504604 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 347.1142497090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001235 -0.000400 -0.002005 Ang= -0.27 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) = 0.698755700773E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0002 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 0.000241316 -0.000030827 0.000036720 2 6 0.008637072 0.005020510 0.014350069 3 6 0.002710994 -0.001641120 0.001120199 4 6 -0.000635144 0.000233136 0.000432995 5 1 -0.000163534 0.000198333 0.000085261 6 1 -0.000146795 -0.000417621 0.000170555 7 1 0.000157350 0.000335505 0.000667529 8 1 0.000128343 -0.000298530 -0.000042314 9 16 -0.009224970 -0.004356798 -0.014082152 10 8 -0.002021175 0.000815173 -0.002179992 11 8 0.000103057 0.000055007 -0.000165465 12 6 -0.000053402 -0.000219236 -0.000259187 13 6 0.000365196 -0.000099269 -0.000369972 14 1 -0.000035089 0.000067331 -0.000088401 15 1 0.000075405 0.000019407 0.000065667 16 6 -0.000229146 0.000439131 0.000084198 17 6 0.000204646 -0.000025788 0.000203019 18 1 -0.000063432 0.000001047 0.000056392 19 1 -0.000050692 -0.000095393 -0.000085121 ------------------------------------------------------------------- Cartesian Forces: Max 0.014350069 RMS 0.003328340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015839876 RMS 0.001676133 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.00D-04 DEPred=-8.35D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4270D+00 3.1011D-01 Trust test= 1.20D+00 RLast= 1.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00640 0.01351 0.01511 0.01852 0.01988 Eigenvalues --- 0.02193 0.02419 0.02905 0.02942 0.02961 Eigenvalues --- 0.03002 0.03248 0.03492 0.04171 0.04956 Eigenvalues --- 0.08125 0.10784 0.11797 0.13727 0.15145 Eigenvalues --- 0.15629 0.15837 0.16001 0.16006 0.16009 Eigenvalues --- 0.16053 0.17033 0.19238 0.22244 0.24910 Eigenvalues --- 0.25250 0.30489 0.32880 0.33175 0.33876 Eigenvalues --- 0.35276 0.35503 0.35804 0.35875 0.35931 Eigenvalues --- 0.36037 0.36492 0.37204 0.44292 0.56611 Eigenvalues --- 0.59190 0.60171 0.76661 0.871051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.62149587D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28520 -0.28520 Iteration 1 RMS(Cart)= 0.00981933 RMS(Int)= 0.00004010 Iteration 2 RMS(Cart)= 0.00005167 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001123 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60772 0.00005 0.00005 -0.00118 -0.00113 2.60660 R2 2.70206 0.00050 -0.00076 0.00010 -0.00065 2.70141 R3 2.06201 0.00020 -0.00046 0.00037 -0.00009 2.06192 R4 2.07358 -0.00033 0.00024 -0.00093 -0.00069 2.07289 R5 4.15740 0.01584 0.00000 0.00000 0.00000 4.15740 R6 2.80396 0.00016 0.00028 -0.00026 0.00003 2.80399 R7 2.58227 0.00126 -0.00073 0.00241 0.00167 2.58394 R8 2.06359 -0.00053 0.00016 -0.00120 -0.00104 2.06255 R9 4.15740 0.00454 0.00000 0.00000 0.00000 4.15740 R10 2.79770 0.00042 -0.00031 0.00066 0.00035 2.79805 R11 2.05387 0.00047 -0.00034 0.00106 0.00071 2.05458 R12 2.74154 -0.00002 -0.00159 0.00008 -0.00151 2.74003 R13 2.70496 -0.00013 -0.00206 -0.00040 -0.00246 2.70250 R14 2.53448 0.00054 -0.00037 0.00103 0.00066 2.53515 R15 2.80958 0.00073 -0.00092 0.00148 0.00056 2.81014 R16 2.04285 -0.00005 0.00004 -0.00012 -0.00008 2.04278 R17 2.04218 0.00004 -0.00020 0.00014 -0.00006 2.04212 R18 2.53408 -0.00010 0.00016 -0.00059 -0.00043 2.53365 R19 2.04141 -0.00008 0.00019 -0.00027 -0.00008 2.04133 R20 2.04022 -0.00009 0.00002 -0.00026 -0.00024 2.03998 A1 2.08825 0.00006 -0.00001 0.00028 0.00026 2.08851 A2 2.11353 -0.00017 -0.00029 -0.00115 -0.00144 2.11209 A3 2.07237 0.00013 0.00059 0.00090 0.00148 2.07385 A4 2.09042 0.00005 -0.00055 -0.00012 -0.00067 2.08974 A5 1.65765 -0.00026 0.00038 0.00040 0.00078 1.65843 A6 2.09709 0.00002 -0.00003 -0.00007 -0.00012 2.09697 A7 1.78733 0.00049 0.00186 0.00047 0.00233 1.78966 A8 2.02523 0.00003 0.00031 -0.00020 0.00013 2.02536 A9 1.61922 -0.00049 -0.00157 0.00011 -0.00146 1.61776 A10 2.12114 0.00007 -0.00029 -0.00106 -0.00135 2.11979 A11 1.61333 0.00058 -0.00094 -0.00126 -0.00219 1.61114 A12 2.11846 -0.00040 0.00016 0.00079 0.00093 2.11938 A13 1.71139 -0.00087 0.00517 0.00471 0.00989 1.72128 A14 2.03684 0.00027 -0.00014 0.00009 -0.00003 2.03680 A15 1.49479 0.00075 -0.00202 -0.00181 -0.00384 1.49096 A16 2.07607 0.00016 0.00076 0.00006 0.00080 2.07687 A17 2.07493 0.00009 0.00091 0.00017 0.00108 2.07600 A18 2.12297 -0.00021 -0.00115 -0.00024 -0.00140 2.12158 A19 1.73709 -0.00239 0.00043 0.00025 0.00064 1.73774 A20 1.81612 0.00093 0.00024 0.00052 0.00071 1.81683 A21 2.24721 0.00057 0.00491 0.00148 0.00640 2.25361 A22 2.01437 0.00156 0.00043 0.00045 0.00086 2.01523 A23 2.10151 0.00015 -0.00081 0.00085 0.00005 2.10156 A24 2.02617 -0.00004 0.00085 -0.00089 -0.00008 2.02608 A25 2.15539 -0.00012 -0.00004 0.00004 0.00002 2.15541 A26 2.15254 0.00004 -0.00005 0.00023 0.00018 2.15272 A27 2.15820 -0.00001 0.00018 0.00000 0.00018 2.15838 A28 1.97244 -0.00003 -0.00013 -0.00023 -0.00035 1.97208 A29 2.01403 0.00028 -0.00028 0.00069 0.00038 2.01441 A30 2.11136 -0.00012 -0.00024 -0.00054 -0.00076 2.11060 A31 2.15773 -0.00017 0.00051 -0.00016 0.00037 2.15810 A32 2.15650 0.00003 -0.00013 0.00014 0.00001 2.15651 A33 2.15728 -0.00006 0.00027 -0.00041 -0.00015 2.15713 A34 1.96933 0.00003 -0.00015 0.00030 0.00015 1.96949 D1 3.09768 0.00000 0.00201 0.00130 0.00330 3.10098 D2 1.22401 -0.00043 -0.00028 0.00052 0.00024 1.22425 D3 -0.45377 0.00029 0.00132 0.00018 0.00150 -0.45227 D4 0.10197 -0.00011 -0.00032 0.00103 0.00070 0.10268 D5 -1.77169 -0.00054 -0.00262 0.00026 -0.00236 -1.77405 D6 2.83371 0.00018 -0.00101 -0.00009 -0.00110 2.83261 D7 0.04260 -0.00022 -0.00064 -0.00147 -0.00211 0.04049 D8 -2.95592 -0.00047 -0.00436 -0.00140 -0.00578 -2.96170 D9 3.04174 -0.00013 0.00156 -0.00138 0.00019 3.04193 D10 0.04322 -0.00038 -0.00216 -0.00131 -0.00348 0.03974 D11 -1.08894 0.00018 0.00320 0.00297 0.00616 -1.08278 D12 1.25219 0.00005 0.00909 0.00503 0.01411 1.26630 D13 3.06544 0.00009 0.00322 0.00285 0.00606 3.07150 D14 -0.87662 -0.00004 0.00911 0.00491 0.01401 -0.86261 D15 1.01593 0.00011 0.00300 0.00295 0.00594 1.02187 D16 -2.92613 -0.00002 0.00889 0.00501 0.01389 -2.91224 D17 0.42723 -0.00019 0.00138 0.00537 0.00675 0.43398 D18 -2.70264 -0.00009 0.00249 0.00573 0.00821 -2.69443 D19 -3.10951 0.00009 0.00053 0.00431 0.00483 -3.10468 D20 0.04380 0.00019 0.00163 0.00466 0.00629 0.05009 D21 -1.27251 0.00040 0.00187 0.00486 0.00673 -1.26579 D22 1.88080 0.00049 0.00298 0.00521 0.00818 1.88898 D23 -2.88963 -0.00053 -0.00547 -0.00433 -0.00980 -2.89943 D24 0.10479 -0.00024 -0.00144 -0.00436 -0.00581 0.09898 D25 -1.12699 -0.00118 0.00002 0.00028 0.00031 -1.12668 D26 1.86743 -0.00089 0.00405 0.00025 0.00430 1.87173 D27 0.38070 0.00004 -0.00291 -0.00260 -0.00552 0.37519 D28 -2.90806 0.00033 0.00112 -0.00263 -0.00153 -2.90959 D29 0.91093 -0.00021 0.00302 0.00351 0.00653 0.91746 D30 3.04587 -0.00015 0.00326 0.00284 0.00612 3.05199 D31 -1.20605 0.00022 0.00282 0.00264 0.00546 -1.20059 D32 2.74679 -0.00017 0.00502 0.00789 0.01291 2.75970 D33 -0.37857 0.00004 0.00552 0.00818 0.01370 -0.36486 D34 -0.27201 0.00038 0.00747 0.00963 0.01710 -0.25491 D35 2.88582 0.00059 0.00798 0.00992 0.01789 2.90371 D36 -1.96209 0.00099 0.00268 0.00526 0.00793 -1.95416 D37 1.19573 0.00120 0.00319 0.00555 0.00872 1.20446 D38 0.10913 -0.00036 -0.00365 -0.00436 -0.00800 0.10113 D39 -1.92903 0.00035 -0.00723 -0.00622 -0.01348 -1.94252 D40 0.02235 0.00019 -0.00119 0.00190 0.00072 0.02307 D41 -3.12234 0.00019 -0.00193 0.00294 0.00101 -3.12134 D42 -3.13673 -0.00003 -0.00173 0.00159 -0.00014 -3.13687 D43 0.00176 -0.00003 -0.00247 0.00262 0.00015 0.00192 D44 -0.02186 0.00015 -0.00448 -0.00884 -0.01332 -0.03518 D45 3.10766 0.00005 -0.00562 -0.00920 -0.01483 3.09283 D46 3.13652 0.00036 -0.00395 -0.00855 -0.01250 3.12402 D47 -0.01714 0.00027 -0.00509 -0.00891 -0.01401 -0.03115 D48 3.12621 -0.00007 -0.00039 -0.00067 -0.00105 3.12516 D49 -0.00081 -0.00013 0.00012 -0.00298 -0.00286 -0.00366 D50 -0.00267 0.00003 0.00082 -0.00029 0.00053 -0.00214 D51 -3.12968 -0.00003 0.00133 -0.00260 -0.00127 -3.13096 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.035367 0.001800 NO RMS Displacement 0.009823 0.001200 NO Predicted change in Energy=-1.710888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603338 -0.141309 1.743507 2 6 0 -0.187505 0.934856 0.987492 3 6 0 0.783365 -1.602680 0.420736 4 6 0 -0.121449 -1.451247 1.434671 5 1 0 -1.393880 -0.033547 2.487803 6 1 0 -0.579940 -2.308804 1.920947 7 1 0 1.009776 -2.584581 0.001347 8 1 0 -0.585965 1.934725 1.199012 9 16 0 -1.304114 0.347088 -0.814650 10 8 0 -0.663312 -0.923825 -1.091309 11 8 0 -2.668744 0.616123 -0.482083 12 6 0 1.619358 -0.472158 -0.043370 13 6 0 2.768562 -0.700759 -0.696675 14 1 0 3.130132 -1.691444 -0.934059 15 1 0 3.427290 0.083065 -1.042351 16 6 0 1.115881 0.889240 0.279830 17 6 0 1.777355 2.016415 -0.019401 18 1 0 2.734598 2.032127 -0.519726 19 1 0 1.415493 3.003891 0.224089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379351 0.000000 3 C 2.410036 2.775408 0.000000 4 C 1.429522 2.428543 1.367364 0.000000 5 H 1.091121 2.155013 3.387527 2.176704 0.000000 6 H 2.174872 3.398040 2.146590 1.087236 2.482059 7 H 3.406881 3.846089 1.091457 2.149077 4.297418 8 H 2.146321 1.096927 3.872210 3.425802 2.487529 9 S 2.696996 2.200001 3.112128 3.113222 3.325528 10 O 2.941447 2.828869 2.199999 2.636734 3.759836 11 O 3.129354 2.901342 4.201812 3.799563 3.296600 12 C 2.871023 2.511398 1.480662 2.484680 3.959649 13 C 4.199664 3.774915 2.450117 3.668519 5.283180 14 H 4.848822 4.647206 2.711210 4.030056 5.909691 15 H 4.904825 4.232322 3.460159 4.591655 5.976559 16 C 2.481955 1.483806 2.517953 2.888343 3.467792 17 C 3.664876 2.458511 3.778834 4.212417 4.532675 18 H 4.581252 3.466179 4.231265 4.910251 5.509680 19 H 4.034426 2.726406 4.653897 4.865795 4.716249 6 7 8 9 10 6 H 0.000000 7 H 2.507612 0.000000 8 H 4.304505 4.940133 0.000000 9 S 3.880938 3.822907 2.662924 0.000000 10 O 3.316445 2.598313 3.663722 1.449961 0.000000 11 O 4.323523 4.899971 2.983750 1.430103 2.600836 12 C 3.474007 2.199073 3.492856 3.132527 2.552011 13 C 4.544251 2.670083 4.668217 4.206969 3.461683 14 H 4.721952 2.483664 5.613240 4.881845 3.873523 15 H 5.528116 3.748335 4.955660 4.744232 4.212985 16 C 3.974489 3.486581 2.198684 2.710755 2.886651 17 C 5.294272 4.664629 2.660166 3.593678 3.968733 18 H 5.982201 4.955857 3.740279 4.386061 4.539840 19 H 5.923328 5.607606 2.469701 3.941300 4.634507 11 12 13 14 15 11 O 0.000000 12 C 4.445744 0.000000 13 C 5.598617 1.341542 0.000000 14 H 6.257483 2.135983 1.080990 0.000000 15 H 6.144890 2.138890 1.080646 1.802474 0.000000 16 C 3.870205 1.487061 2.492592 3.491513 2.782210 17 C 4.684302 2.493698 2.970560 4.051521 2.739809 18 H 5.585928 2.782466 2.738819 3.767373 2.133495 19 H 4.783420 3.492279 4.050067 5.131030 3.765956 16 17 18 19 16 C 0.000000 17 C 1.340749 0.000000 18 H 2.136755 1.080225 0.000000 19 H 2.136498 1.079510 1.799341 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592190 -0.572031 1.649080 2 6 0 -0.290214 0.675096 1.143025 3 6 0 0.875777 -1.582599 0.026705 4 6 0 -0.009952 -1.735691 1.057109 5 1 0 -1.367932 -0.698923 2.405828 6 1 0 -0.380452 -2.715548 1.348130 7 1 0 1.172699 -2.426034 -0.599181 8 1 0 -0.765823 1.565848 1.571515 9 16 0 -1.402927 0.395766 -0.734166 10 8 0 -0.664814 -0.722843 -1.287601 11 8 0 -2.775616 0.464082 -0.338879 12 6 0 1.599788 -0.308711 -0.186313 13 6 0 2.745532 -0.287223 -0.883838 14 1 0 3.182899 -1.166707 -1.335235 15 1 0 3.325638 0.608204 -1.055541 16 6 0 0.992093 0.899942 0.431114 17 6 0 1.547165 2.119314 0.379774 18 1 0 2.485302 2.328079 -0.113381 19 1 0 1.109948 2.994328 0.836431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5541737 0.9411049 0.8521045 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 347.1184254908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000748 -0.000133 -0.000428 Ang= 0.10 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) = 0.696535638508E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0002 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 -0.000019137 -0.000218474 0.000294506 2 6 0.008927472 0.005258003 0.014176625 3 6 0.002275224 -0.001140040 0.002123645 4 6 0.000140560 -0.000290087 -0.000113176 5 1 -0.000209451 0.000025911 0.000123786 6 1 -0.000127830 -0.000197931 0.000070861 7 1 0.000013571 0.000198776 0.000346085 8 1 0.000013487 -0.000081123 -0.000142625 9 16 -0.008527066 -0.004102529 -0.014410584 10 8 -0.002085231 0.000526905 -0.002360927 11 8 -0.000667508 0.000026332 0.000092674 12 6 0.000211614 -0.000310356 -0.000098280 13 6 0.000029427 0.000024629 -0.000131666 14 1 -0.000072257 0.000053103 -0.000074182 15 1 0.000016412 0.000038359 0.000034457 16 6 -0.000195242 0.000091052 0.000062311 17 6 0.000328023 0.000092001 -0.000038430 18 1 -0.000017751 0.000012852 0.000073152 19 1 -0.000034315 -0.000007382 -0.000028231 ------------------------------------------------------------------- Cartesian Forces: Max 0.014410584 RMS 0.003319508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015919150 RMS 0.001683719 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.22D-05 DEPred=-1.71D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 1.4270D+00 1.8145D-01 Trust test= 1.30D+00 RLast= 6.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00398 0.01366 0.01508 0.01853 0.01966 Eigenvalues --- 0.02211 0.02471 0.02894 0.02930 0.02955 Eigenvalues --- 0.03000 0.03326 0.03479 0.04342 0.04992 Eigenvalues --- 0.08113 0.10662 0.11778 0.13829 0.15248 Eigenvalues --- 0.15649 0.15865 0.15999 0.16001 0.16011 Eigenvalues --- 0.16064 0.16979 0.19199 0.22271 0.24897 Eigenvalues --- 0.25440 0.30457 0.32836 0.33136 0.33303 Eigenvalues --- 0.35296 0.35442 0.35812 0.35849 0.35904 Eigenvalues --- 0.36028 0.36271 0.40081 0.44189 0.56517 Eigenvalues --- 0.59251 0.62544 0.75027 0.907921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.30052166D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38282 -0.35769 -0.02513 Iteration 1 RMS(Cart)= 0.00898473 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00003723 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 0.00059 -0.00043 0.00157 0.00114 2.60774 R2 2.70141 0.00061 -0.00032 0.00021 -0.00011 2.70130 R3 2.06192 0.00024 -0.00008 0.00055 0.00047 2.06239 R4 2.07289 -0.00011 -0.00024 -0.00023 -0.00047 2.07242 R5 4.15740 0.01592 0.00000 0.00000 0.00000 4.15740 R6 2.80399 0.00022 0.00003 0.00028 0.00031 2.80430 R7 2.58394 0.00033 0.00058 -0.00065 -0.00008 2.58386 R8 2.06255 -0.00031 -0.00038 -0.00078 -0.00116 2.06139 R9 4.15740 0.00470 0.00000 0.00000 0.00000 4.15740 R10 2.79805 0.00029 0.00011 -0.00014 -0.00004 2.79801 R11 2.05458 0.00024 0.00024 0.00043 0.00067 2.05525 R12 2.74003 0.00017 -0.00072 0.00076 0.00004 2.74007 R13 2.70250 0.00066 -0.00112 0.00057 -0.00055 2.70195 R14 2.53515 0.00004 0.00022 -0.00020 0.00003 2.53517 R15 2.81014 0.00053 0.00013 0.00022 0.00035 2.81049 R16 2.04278 -0.00006 -0.00003 -0.00016 -0.00019 2.04259 R17 2.04212 0.00003 -0.00004 0.00004 0.00001 2.04213 R18 2.53365 0.00022 -0.00015 0.00034 0.00019 2.53384 R19 2.04133 -0.00005 -0.00001 -0.00012 -0.00013 2.04120 R20 2.03998 0.00000 -0.00009 0.00003 -0.00006 2.03992 A1 2.08851 -0.00005 0.00010 -0.00007 0.00003 2.08854 A2 2.11209 0.00005 -0.00058 -0.00010 -0.00067 2.11141 A3 2.07385 0.00000 0.00062 0.00015 0.00077 2.07462 A4 2.08974 0.00016 -0.00031 0.00062 0.00031 2.09005 A5 1.65843 -0.00034 0.00033 -0.00004 0.00029 1.65872 A6 2.09697 -0.00013 -0.00005 -0.00079 -0.00084 2.09613 A7 1.78966 0.00039 0.00106 -0.00059 0.00046 1.79012 A8 2.02536 0.00008 0.00008 0.00003 0.00012 2.02548 A9 1.61776 -0.00037 -0.00070 0.00092 0.00023 1.61799 A10 2.11979 0.00000 -0.00054 -0.00128 -0.00183 2.11796 A11 1.61114 0.00070 -0.00092 -0.00047 -0.00139 1.60976 A12 2.11938 -0.00029 0.00037 0.00094 0.00129 2.12067 A13 1.72128 -0.00105 0.00424 0.00239 0.00664 1.72792 A14 2.03680 0.00023 -0.00002 0.00022 0.00021 2.03701 A15 1.49096 0.00077 -0.00165 -0.00078 -0.00244 1.48852 A16 2.07687 0.00023 0.00038 0.00003 0.00040 2.07727 A17 2.07600 -0.00002 0.00049 0.00029 0.00079 2.07679 A18 2.12158 -0.00018 -0.00064 -0.00041 -0.00104 2.12054 A19 1.73774 -0.00242 0.00028 -0.00017 0.00010 1.73783 A20 1.81683 0.00100 0.00029 0.00044 0.00072 1.81756 A21 2.25361 0.00045 0.00288 -0.00085 0.00203 2.25564 A22 2.01523 0.00147 0.00037 0.00033 0.00068 2.01591 A23 2.10156 0.00011 -0.00005 0.00070 0.00066 2.10223 A24 2.02608 0.00015 0.00004 -0.00006 -0.00005 2.02603 A25 2.15541 -0.00027 0.00000 -0.00060 -0.00058 2.15482 A26 2.15272 0.00001 0.00006 0.00004 0.00010 2.15282 A27 2.15838 -0.00004 0.00008 -0.00024 -0.00016 2.15822 A28 1.97208 0.00002 -0.00015 0.00020 0.00005 1.97213 A29 2.01441 0.00013 0.00012 0.00005 0.00014 2.01455 A30 2.11060 0.00008 -0.00031 0.00055 0.00025 2.11085 A31 2.15810 -0.00021 0.00019 -0.00062 -0.00042 2.15768 A32 2.15651 0.00003 -0.00001 0.00018 0.00017 2.15668 A33 2.15713 -0.00004 -0.00003 -0.00020 -0.00023 2.15690 A34 1.96949 0.00000 0.00005 0.00001 0.00005 1.96954 D1 3.10098 -0.00006 0.00144 0.00031 0.00175 3.10273 D2 1.22425 -0.00036 0.00007 0.00087 0.00093 1.22518 D3 -0.45227 0.00028 0.00069 -0.00007 0.00062 -0.45165 D4 0.10268 -0.00014 0.00024 0.00043 0.00067 0.10334 D5 -1.77405 -0.00044 -0.00113 0.00098 -0.00015 -1.77420 D6 2.83261 0.00020 -0.00051 0.00005 -0.00046 2.83215 D7 0.04049 -0.00022 -0.00086 -0.00136 -0.00222 0.03827 D8 -2.96170 -0.00044 -0.00260 -0.00068 -0.00328 -2.96498 D9 3.04193 -0.00013 0.00021 -0.00149 -0.00128 3.04065 D10 0.03974 -0.00035 -0.00152 -0.00081 -0.00233 0.03740 D11 -1.08278 0.00026 0.00264 0.00230 0.00493 -1.07784 D12 1.26630 0.00001 0.00620 0.00145 0.00765 1.27395 D13 3.07150 0.00011 0.00260 0.00181 0.00440 3.07591 D14 -0.86261 -0.00015 0.00617 0.00096 0.00712 -0.85548 D15 1.02187 0.00005 0.00254 0.00162 0.00414 1.02601 D16 -2.91224 -0.00020 0.00610 0.00077 0.00686 -2.90538 D17 0.43398 -0.00024 0.00271 0.00398 0.00669 0.44067 D18 -2.69443 -0.00016 0.00336 0.00511 0.00848 -2.68596 D19 -3.10468 0.00011 0.00190 0.00376 0.00566 -3.09902 D20 0.05009 0.00020 0.00255 0.00489 0.00744 0.05754 D21 -1.26579 0.00038 0.00274 0.00358 0.00632 -1.25947 D22 1.88898 0.00047 0.00340 0.00471 0.00811 1.89709 D23 -2.89943 -0.00043 -0.00423 -0.00201 -0.00624 -2.90566 D24 0.09898 -0.00019 -0.00235 -0.00265 -0.00500 0.09398 D25 -1.12668 -0.00123 0.00012 0.00031 0.00044 -1.12624 D26 1.87173 -0.00099 0.00200 -0.00033 0.00168 1.87340 D27 0.37519 0.00010 -0.00237 -0.00090 -0.00327 0.37191 D28 -2.90959 0.00034 -0.00049 -0.00154 -0.00203 -2.91162 D29 0.91746 -0.00008 0.00277 0.00296 0.00573 0.92319 D30 3.05199 -0.00008 0.00263 0.00189 0.00453 3.05652 D31 -1.20059 0.00026 0.00234 0.00198 0.00433 -1.19627 D32 2.75970 -0.00024 0.00538 0.00723 0.01262 2.77232 D33 -0.36486 -0.00009 0.00573 0.00477 0.01050 -0.35436 D34 -0.25491 0.00029 0.00720 0.00841 0.01561 -0.23930 D35 2.90371 0.00043 0.00755 0.00595 0.01349 2.91721 D36 -1.95416 0.00108 0.00327 0.00612 0.00939 -1.94478 D37 1.20446 0.00123 0.00362 0.00366 0.00727 1.21173 D38 0.10113 -0.00026 -0.00338 -0.00275 -0.00613 0.09499 D39 -1.94252 0.00046 -0.00580 -0.00269 -0.00850 -1.95102 D40 0.02307 0.00016 0.00017 0.00144 0.00161 0.02467 D41 -3.12134 0.00011 0.00021 -0.00065 -0.00044 -3.12177 D42 -3.13687 0.00001 -0.00021 0.00409 0.00389 -3.13298 D43 0.00192 -0.00005 -0.00016 0.00201 0.00185 0.00376 D44 -0.03518 0.00016 -0.00549 -0.00623 -0.01173 -0.04691 D45 3.09283 0.00007 -0.00617 -0.00739 -0.01356 3.07927 D46 3.12402 0.00031 -0.00513 -0.00879 -0.01393 3.11010 D47 -0.03115 0.00022 -0.00581 -0.00995 -0.01576 -0.04691 D48 3.12516 -0.00009 -0.00044 -0.00255 -0.00299 3.12217 D49 -0.00366 -0.00008 -0.00108 -0.00154 -0.00262 -0.00628 D50 -0.00214 0.00000 0.00027 -0.00133 -0.00106 -0.00319 D51 -3.13096 0.00001 -0.00037 -0.00032 -0.00069 -3.13165 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031280 0.001800 NO RMS Displacement 0.008986 0.001200 NO Predicted change in Energy=-8.067471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606184 -0.140210 1.742763 2 6 0 -0.190027 0.935437 0.985086 3 6 0 0.786350 -1.602649 0.426962 4 6 0 -0.120289 -1.449790 1.438993 5 1 0 -1.399080 -0.031386 2.484765 6 1 0 -0.576067 -2.307706 1.927977 7 1 0 1.018642 -2.586424 0.016884 8 1 0 -0.589970 1.935103 1.193445 9 16 0 -1.300479 0.342093 -0.819032 10 8 0 -0.661611 -0.931605 -1.087339 11 8 0 -2.665482 0.618943 -0.495798 12 6 0 1.618118 -0.471903 -0.044079 13 6 0 2.761650 -0.699295 -0.707704 14 1 0 3.121068 -1.689395 -0.950286 15 1 0 3.416493 0.085333 -1.058903 16 6 0 1.115876 0.889526 0.281754 17 6 0 1.781803 2.016158 -0.009996 18 1 0 2.742028 2.031368 -0.504439 19 1 0 1.420725 3.003576 0.234757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379955 0.000000 3 C 2.410231 2.776095 0.000000 4 C 1.429465 2.429034 1.367322 0.000000 5 H 1.091372 2.155363 3.388145 2.177341 0.000000 6 H 2.175604 3.399419 2.146237 1.087593 2.483746 7 H 3.406271 3.847312 1.090842 2.147440 4.296980 8 H 2.146843 1.096676 3.872653 3.426134 2.487819 9 S 2.697676 2.200001 3.112776 3.114863 3.326301 10 O 2.939194 2.828991 2.199999 2.635128 3.756885 11 O 3.134993 2.901907 4.207387 3.808028 3.303098 12 C 2.872341 2.511808 1.480644 2.485524 3.961387 13 C 4.202341 3.774956 2.450577 3.671121 5.286741 14 H 4.852308 4.647447 2.712056 4.033915 5.914415 15 H 4.907355 4.231732 3.460453 4.594009 5.980046 16 C 2.482014 1.483970 2.518057 2.887855 3.467901 17 C 3.663955 2.458915 3.778575 4.210739 4.531478 18 H 4.579977 3.466511 4.230635 4.907979 5.508092 19 H 4.033092 2.726667 4.653675 4.863885 4.714322 6 7 8 9 10 6 H 0.000000 7 H 2.504608 0.000000 8 H 4.305945 4.941268 0.000000 9 S 3.884877 3.827961 2.663187 0.000000 10 O 3.315585 2.604032 3.664031 1.449982 0.000000 11 O 4.336545 4.910193 2.982208 1.429812 2.601850 12 C 3.474713 2.198701 3.492964 3.127515 2.548899 13 C 4.546885 2.669150 4.667738 4.194970 3.452073 14 H 4.726047 2.481990 5.612876 4.867674 3.860271 15 H 5.530699 3.747705 4.954439 4.730040 4.203083 16 C 3.974294 3.487383 2.198710 2.711122 2.889705 17 C 5.292551 4.665501 2.660855 3.599652 3.977468 18 H 5.979463 4.956394 3.740895 4.392548 4.550137 19 H 5.921477 5.608675 2.470549 3.949545 4.644320 11 12 13 14 15 11 O 0.000000 12 C 4.443335 0.000000 13 C 5.588955 1.341556 0.000000 14 H 6.246531 2.135968 1.080891 0.000000 15 H 6.131252 2.138816 1.080649 1.802425 0.000000 16 C 3.869945 1.487246 2.492379 3.491354 2.781533 17 C 4.686850 2.493673 2.969947 4.050791 2.738704 18 H 5.588935 2.782350 2.738288 3.766501 2.132928 19 H 4.787199 3.492229 4.049391 5.130251 3.764676 16 17 18 19 16 C 0.000000 17 C 1.340850 0.000000 18 H 2.136884 1.080156 0.000000 19 H 2.136434 1.079479 1.799289 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593326 -0.567466 1.651888 2 6 0 -0.290974 0.678540 1.141663 3 6 0 0.876938 -1.583675 0.034835 4 6 0 -0.009001 -1.732872 1.065573 5 1 0 -1.370270 -0.691280 2.408274 6 1 0 -0.376931 -2.712688 1.361287 7 1 0 1.178320 -2.431599 -0.581711 8 1 0 -0.766634 1.570669 1.566577 9 16 0 -1.400835 0.392824 -0.736255 10 8 0 -0.666086 -0.731885 -1.281801 11 8 0 -2.774037 0.472413 -0.345943 12 6 0 1.597138 -0.309346 -0.188108 13 6 0 2.735554 -0.286921 -0.897530 14 1 0 3.169039 -1.165932 -1.353332 15 1 0 3.311955 0.609414 -1.076824 16 6 0 0.992854 0.900290 0.431184 17 6 0 1.553505 2.117391 0.384121 18 1 0 2.494081 2.323169 -0.105480 19 1 0 1.118654 2.993179 0.841478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5505778 0.9414004 0.8532162 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 347.1045955564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001167 -0.000277 0.000440 Ang= 0.15 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) = 0.695468777735E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0002 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 0.000017962 0.000324715 0.000001756 2 6 0.008878358 0.004652778 0.014368519 3 6 0.002422267 -0.000930873 0.002390062 4 6 0.000051507 -0.000280824 0.000041826 5 1 -0.000085715 -0.000039020 0.000017513 6 1 -0.000107072 -0.000002378 0.000045971 7 1 0.000012951 -0.000038092 0.000000487 8 1 -0.000041917 -0.000026714 -0.000130855 9 16 -0.008240054 -0.004237463 -0.014468111 10 8 -0.002218120 0.000642760 -0.002446112 11 8 -0.000782062 -0.000013673 0.000175283 12 6 0.000099593 -0.000217323 -0.000032529 13 6 -0.000023877 0.000029426 -0.000188392 14 1 -0.000013781 0.000004160 0.000004218 15 1 0.000021605 0.000032202 0.000021810 16 6 -0.000100738 0.000103776 0.000158040 17 6 0.000157290 -0.000022560 0.000025175 18 1 -0.000014562 0.000004011 0.000032547 19 1 -0.000033635 0.000015092 -0.000017207 ------------------------------------------------------------------- Cartesian Forces: Max 0.014468111 RMS 0.003316411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015871771 RMS 0.001677617 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.07D-05 DEPred=-8.07D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 1.4270D+00 1.5086D-01 Trust test= 1.32D+00 RLast= 5.03D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.01325 0.01515 0.01859 0.01957 Eigenvalues --- 0.02214 0.02472 0.02744 0.02929 0.02957 Eigenvalues --- 0.03033 0.03469 0.03602 0.04425 0.04902 Eigenvalues --- 0.08119 0.10564 0.11831 0.13889 0.15424 Eigenvalues --- 0.15689 0.15938 0.15976 0.16001 0.16012 Eigenvalues --- 0.16108 0.16879 0.18813 0.22299 0.24780 Eigenvalues --- 0.25078 0.30383 0.32906 0.33217 0.33701 Eigenvalues --- 0.35216 0.35393 0.35797 0.35864 0.35894 Eigenvalues --- 0.36049 0.36438 0.41638 0.44210 0.56650 Eigenvalues --- 0.59960 0.60478 0.71889 0.896871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.14407605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72907 -0.57594 -0.34852 0.19539 Iteration 1 RMS(Cart)= 0.00911802 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00003458 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60774 -0.00007 0.00062 -0.00070 -0.00008 2.60766 R2 2.70130 0.00050 0.00034 -0.00006 0.00028 2.70158 R3 2.06239 0.00007 0.00065 -0.00017 0.00048 2.06288 R4 2.07242 -0.00003 -0.00062 0.00013 -0.00049 2.07193 R5 4.15740 0.01587 0.00000 0.00000 0.00000 4.15740 R6 2.80430 0.00007 0.00004 -0.00002 0.00001 2.80431 R7 2.58386 0.00041 0.00070 -0.00002 0.00068 2.58455 R8 2.06139 0.00004 -0.00111 0.00060 -0.00051 2.06088 R9 4.15740 0.00476 0.00000 0.00000 0.00000 4.15740 R10 2.79801 0.00019 0.00024 -0.00051 -0.00027 2.79775 R11 2.05525 0.00007 0.00084 -0.00021 0.00062 2.05587 R12 2.74007 0.00000 0.00089 0.00022 0.00111 2.74118 R13 2.70195 0.00078 0.00063 0.00043 0.00106 2.70301 R14 2.53517 0.00006 0.00037 -0.00035 0.00002 2.53520 R15 2.81049 0.00045 0.00097 -0.00034 0.00063 2.81112 R16 2.04259 -0.00001 -0.00018 0.00001 -0.00016 2.04242 R17 2.04213 0.00003 0.00013 -0.00002 0.00011 2.04224 R18 2.53384 0.00004 -0.00004 0.00015 0.00011 2.53395 R19 2.04120 -0.00003 -0.00024 0.00004 -0.00020 2.04100 R20 2.03992 0.00002 -0.00009 0.00013 0.00004 2.03996 A1 2.08854 0.00003 0.00007 -0.00012 -0.00005 2.08849 A2 2.11141 0.00006 -0.00052 0.00027 -0.00024 2.11117 A3 2.07462 -0.00009 0.00038 -0.00013 0.00026 2.07488 A4 2.09005 0.00009 0.00050 0.00001 0.00051 2.09056 A5 1.65872 -0.00032 0.00007 -0.00018 -0.00010 1.65862 A6 2.09613 -0.00006 -0.00061 -0.00039 -0.00101 2.09512 A7 1.79012 0.00037 -0.00058 -0.00062 -0.00119 1.78893 A8 2.02548 0.00008 -0.00011 0.00020 0.00009 2.02557 A9 1.61799 -0.00035 0.00101 0.00125 0.00226 1.62024 A10 2.11796 0.00015 -0.00134 0.00006 -0.00128 2.11668 A11 1.60976 0.00066 -0.00071 -0.00035 -0.00105 1.60870 A12 2.12067 -0.00040 0.00097 0.00022 0.00119 2.12187 A13 1.72792 -0.00114 0.00281 0.00071 0.00353 1.73145 A14 2.03701 0.00020 0.00024 -0.00019 0.00005 2.03706 A15 1.48852 0.00081 -0.00098 -0.00095 -0.00194 1.48658 A16 2.07727 0.00021 -0.00011 0.00022 0.00012 2.07738 A17 2.07679 -0.00011 0.00012 -0.00033 -0.00020 2.07659 A18 2.12054 -0.00007 -0.00019 0.00015 -0.00002 2.12051 A19 1.73783 -0.00236 -0.00012 -0.00010 -0.00021 1.73762 A20 1.81756 0.00094 0.00048 0.00015 0.00066 1.81822 A21 2.25564 0.00042 -0.00090 -0.00119 -0.00208 2.25356 A22 2.01591 0.00139 0.00033 0.00005 0.00038 2.01629 A23 2.10223 0.00005 0.00105 0.00008 0.00114 2.10337 A24 2.02603 0.00012 -0.00063 0.00006 -0.00058 2.02545 A25 2.15482 -0.00017 -0.00040 -0.00013 -0.00052 2.15430 A26 2.15282 0.00000 0.00013 -0.00013 0.00000 2.15282 A27 2.15822 -0.00002 -0.00021 -0.00004 -0.00025 2.15798 A28 1.97213 0.00002 0.00007 0.00017 0.00025 1.97238 A29 2.01455 0.00014 0.00035 -0.00005 0.00029 2.01484 A30 2.11085 -0.00001 0.00023 0.00012 0.00036 2.11120 A31 2.15768 -0.00013 -0.00060 -0.00007 -0.00066 2.15702 A32 2.15668 0.00002 0.00021 0.00003 0.00025 2.15693 A33 2.15690 -0.00002 -0.00037 0.00001 -0.00036 2.15654 A34 1.96954 0.00001 0.00016 -0.00005 0.00011 1.96965 D1 3.10273 -0.00008 0.00040 -0.00011 0.00031 3.10303 D2 1.22518 -0.00035 0.00091 0.00073 0.00164 1.22682 D3 -0.45165 0.00026 -0.00022 -0.00056 -0.00078 -0.45243 D4 0.10334 -0.00016 0.00082 -0.00023 0.00059 0.10394 D5 -1.77420 -0.00043 0.00132 0.00061 0.00193 -1.77227 D6 2.83215 0.00019 0.00019 -0.00068 -0.00049 2.83166 D7 0.03827 -0.00024 -0.00150 -0.00087 -0.00238 0.03589 D8 -2.96498 -0.00044 -0.00028 -0.00122 -0.00150 -2.96648 D9 3.04065 -0.00015 -0.00197 -0.00072 -0.00270 3.03795 D10 0.03740 -0.00035 -0.00075 -0.00107 -0.00182 0.03558 D11 -1.07784 0.00020 0.00235 0.00035 0.00270 -1.07515 D12 1.27395 -0.00009 0.00152 -0.00099 0.00053 1.27448 D13 3.07591 0.00012 0.00193 0.00054 0.00248 3.07838 D14 -0.85548 -0.00018 0.00110 -0.00079 0.00031 -0.85517 D15 1.02601 0.00006 0.00187 0.00009 0.00196 1.02797 D16 -2.90538 -0.00023 0.00104 -0.00124 -0.00020 -2.90559 D17 0.44067 -0.00021 0.00496 0.00399 0.00896 0.44963 D18 -2.68596 -0.00014 0.00573 0.00420 0.00994 -2.67602 D19 -3.09902 0.00013 0.00450 0.00351 0.00802 -3.09100 D20 0.05754 0.00019 0.00527 0.00373 0.00900 0.06654 D21 -1.25947 0.00038 0.00436 0.00350 0.00787 -1.25160 D22 1.89709 0.00044 0.00512 0.00372 0.00885 1.90594 D23 -2.90566 -0.00034 -0.00230 -0.00038 -0.00269 -2.90835 D24 0.09398 -0.00013 -0.00355 -0.00006 -0.00360 0.09038 D25 -1.12624 -0.00124 0.00035 0.00026 0.00061 -1.12564 D26 1.87340 -0.00103 -0.00089 0.00058 -0.00031 1.87310 D27 0.37191 0.00012 -0.00124 -0.00108 -0.00232 0.36959 D28 -2.91162 0.00033 -0.00248 -0.00075 -0.00324 -2.91486 D29 0.92319 -0.00017 0.00311 0.00060 0.00371 0.92690 D30 3.05652 -0.00005 0.00201 0.00069 0.00269 3.05921 D31 -1.19627 0.00028 0.00206 0.00035 0.00243 -1.19384 D32 2.77232 -0.00022 0.00774 0.00548 0.01322 2.78554 D33 -0.35436 -0.00007 0.00597 0.00450 0.01047 -0.34389 D34 -0.23930 0.00021 0.00888 0.00479 0.01367 -0.22563 D35 2.91721 0.00036 0.00711 0.00381 0.01092 2.92813 D36 -1.94478 0.00109 0.00622 0.00447 0.01069 -1.93409 D37 1.21173 0.00124 0.00446 0.00348 0.00793 1.21966 D38 0.09499 -0.00027 -0.00320 -0.00083 -0.00403 0.09096 D39 -1.95102 0.00050 -0.00331 -0.00021 -0.00349 -1.95451 D40 0.02467 0.00008 0.00210 -0.00196 0.00014 0.02481 D41 -3.12177 0.00010 0.00116 -0.00060 0.00056 -3.12122 D42 -3.13298 -0.00008 0.00400 -0.00090 0.00310 -3.12988 D43 0.00376 -0.00005 0.00306 0.00046 0.00352 0.00728 D44 -0.04691 0.00018 -0.00752 -0.00558 -0.01310 -0.06001 D45 3.07927 0.00011 -0.00831 -0.00580 -0.01410 3.06517 D46 3.11010 0.00033 -0.00936 -0.00660 -0.01596 3.09414 D47 -0.04691 0.00026 -0.01015 -0.00682 -0.01696 -0.06387 D48 3.12217 -0.00005 -0.00208 -0.00057 -0.00265 3.11952 D49 -0.00628 -0.00006 -0.00243 -0.00056 -0.00299 -0.00928 D50 -0.00319 0.00002 -0.00125 -0.00034 -0.00159 -0.00479 D51 -3.13165 0.00001 -0.00161 -0.00033 -0.00194 -3.13358 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.033408 0.001800 NO RMS Displacement 0.009118 0.001200 NO Predicted change in Energy=-4.829564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608778 -0.137536 1.741369 2 6 0 -0.192237 0.936470 0.981652 3 6 0 0.789424 -1.601980 0.432876 4 6 0 -0.119095 -1.447204 1.443418 5 1 0 -1.404813 -0.027713 2.480230 6 1 0 -0.574092 -2.304515 1.934916 7 1 0 1.025553 -2.587434 0.029801 8 1 0 -0.594296 1.936008 1.185126 9 16 0 -1.298236 0.336736 -0.823088 10 8 0 -0.659517 -0.939215 -1.084132 11 8 0 -2.664955 0.613377 -0.504474 12 6 0 1.617580 -0.471577 -0.044864 13 6 0 2.754878 -0.697774 -0.719544 14 1 0 3.112071 -1.687361 -0.967069 15 1 0 3.406396 0.087708 -1.075179 16 6 0 1.116840 0.889974 0.284271 17 6 0 1.787922 2.015762 0.000908 18 1 0 2.751497 2.030208 -0.486761 19 1 0 1.427420 3.003241 0.246354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379915 0.000000 3 C 2.410751 2.776426 0.000000 4 C 1.429614 2.429091 1.367683 0.000000 5 H 1.091627 2.155395 3.388902 2.177845 0.000000 6 H 2.175882 3.399781 2.146825 1.087922 2.484209 7 H 3.406245 3.847978 1.090572 2.146778 4.296913 8 H 2.146905 1.096417 3.872715 3.426172 2.488058 9 S 2.697541 2.200000 3.113581 3.116065 3.325070 10 O 2.937469 2.829136 2.200000 2.634125 3.753796 11 O 3.136167 2.902980 4.209414 3.810733 3.302637 12 C 2.873827 2.512323 1.480503 2.486538 3.963329 13 C 4.205252 3.774958 2.451259 3.674203 5.290612 14 H 4.856162 4.647629 2.713269 4.038385 5.919506 15 H 4.909714 4.230969 3.460898 4.596560 5.983476 16 C 2.481264 1.483976 2.517762 2.886791 3.467438 17 C 3.661975 2.459218 3.777784 4.208287 4.529501 18 H 4.577676 3.466708 4.229450 4.904924 5.505723 19 H 4.030589 2.726810 4.652944 4.861186 4.711521 6 7 8 9 10 6 H 0.000000 7 H 2.503672 0.000000 8 H 4.306347 4.941682 0.000000 9 S 3.886795 3.831212 2.661978 0.000000 10 O 3.314512 2.607092 3.663427 1.450572 0.000000 11 O 4.340095 4.914315 2.981900 1.430372 2.601601 12 C 3.476006 2.198391 3.493098 3.124257 2.546357 13 C 4.550805 2.668876 4.667070 4.184336 3.442283 14 H 4.731828 2.481419 5.612299 4.854741 3.846856 15 H 5.534228 3.747770 4.952850 4.717958 4.193602 16 C 3.973493 3.487902 2.198571 2.713837 2.893770 17 C 5.290017 4.665989 2.661521 3.608665 3.987374 18 H 5.976109 4.956645 3.741444 4.402420 4.561725 19 H 5.918578 5.609282 2.471359 3.960197 4.654940 11 12 13 14 15 11 O 0.000000 12 C 4.441674 0.000000 13 C 5.580319 1.341569 0.000000 14 H 6.235497 2.135907 1.080804 0.000000 15 H 6.120729 2.138740 1.080709 1.802549 0.000000 16 C 3.873061 1.487579 2.492340 3.491340 2.780971 17 C 4.695764 2.493584 2.969399 4.050120 2.737665 18 H 5.598720 2.782079 2.737897 3.765770 2.132706 19 H 4.798200 3.492181 4.048779 5.129541 3.763393 16 17 18 19 16 C 0.000000 17 C 1.340910 0.000000 18 H 2.136989 1.080049 0.000000 19 H 2.136303 1.079500 1.799286 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595910 -0.554272 1.655685 2 6 0 -0.290032 0.687336 1.137019 3 6 0 0.874583 -1.585371 0.047516 4 6 0 -0.012224 -1.725127 1.079309 5 1 0 -1.375319 -0.670872 2.411049 6 1 0 -0.381935 -2.702318 1.382599 7 1 0 1.176483 -2.439793 -0.559252 8 1 0 -0.764457 1.583584 1.553899 9 16 0 -1.398885 0.390940 -0.739838 10 8 0 -0.668288 -0.742253 -1.274869 11 8 0 -2.773032 0.477220 -0.352227 12 6 0 1.594631 -0.313549 -0.188893 13 6 0 2.725321 -0.294917 -0.910695 14 1 0 3.152907 -1.175971 -1.367918 15 1 0 3.300718 0.600276 -1.099058 16 6 0 0.996725 0.900301 0.429143 17 6 0 1.566563 2.113254 0.383648 18 1 0 2.510592 2.311984 -0.101967 19 1 0 1.135786 2.992413 0.838433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5481964 0.9409911 0.8541507 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 347.0858180050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002714 -0.000298 0.001320 Ang= 0.35 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) = 0.694657587462E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0002 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 -0.000076335 0.000138228 0.000019778 2 6 0.008915340 0.004629307 0.014218308 3 6 0.002177629 -0.000873914 0.002797161 4 6 0.000141373 -0.000205638 -0.000129274 5 1 0.000025152 -0.000086539 -0.000043221 6 1 0.000024354 0.000135485 -0.000016193 7 1 0.000008649 -0.000151584 -0.000152934 8 1 -0.000068526 0.000088318 -0.000069933 9 16 -0.008394415 -0.004630657 -0.014378423 10 8 -0.002354337 0.001009113 -0.002465480 11 8 -0.000356637 -0.000048656 0.000116354 12 6 -0.000077906 -0.000000315 0.000068557 13 6 -0.000009965 0.000035184 -0.000068735 14 1 0.000022327 -0.000034531 0.000029195 15 1 -0.000019068 0.000001346 -0.000040755 16 6 0.000084887 0.000047791 0.000039860 17 6 -0.000051678 -0.000070682 0.000062299 18 1 0.000010682 -0.000003776 -0.000000238 19 1 -0.000001526 0.000021518 0.000013673 ------------------------------------------------------------------- Cartesian Forces: Max 0.014378423 RMS 0.003319473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015778156 RMS 0.001666780 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -8.11D-06 DEPred=-4.83D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 1.4270D+00 1.4592D-01 Trust test= 1.68D+00 RLast= 4.86D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.01146 0.01517 0.01854 0.01931 Eigenvalues --- 0.02213 0.02349 0.02862 0.02928 0.02958 Eigenvalues --- 0.03050 0.03471 0.03667 0.04099 0.04757 Eigenvalues --- 0.08118 0.10793 0.11812 0.13694 0.15229 Eigenvalues --- 0.15675 0.15870 0.16000 0.16008 0.16031 Eigenvalues --- 0.16089 0.16917 0.19048 0.22311 0.24838 Eigenvalues --- 0.25420 0.30421 0.32968 0.33234 0.34652 Eigenvalues --- 0.35185 0.35580 0.35808 0.35893 0.35950 Eigenvalues --- 0.36052 0.38201 0.42808 0.44797 0.56765 Eigenvalues --- 0.58717 0.61537 0.74157 0.863971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.00466709D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89021 -1.11118 -0.02907 0.33318 -0.08314 Iteration 1 RMS(Cart)= 0.00724385 RMS(Int)= 0.00001238 Iteration 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60766 -0.00003 -0.00002 0.00015 0.00013 2.60779 R2 2.70158 0.00030 0.00022 0.00005 0.00027 2.70185 R3 2.06288 -0.00006 0.00021 -0.00017 0.00004 2.06292 R4 2.07193 0.00009 -0.00009 0.00017 0.00008 2.07201 R5 4.15740 0.01578 0.00000 0.00000 0.00000 4.15740 R6 2.80431 -0.00002 0.00002 -0.00026 -0.00025 2.80406 R7 2.58455 0.00003 -0.00001 -0.00028 -0.00029 2.58426 R8 2.06088 0.00020 0.00011 0.00027 0.00038 2.06126 R9 4.15740 0.00479 0.00000 0.00000 0.00000 4.15740 R10 2.79775 0.00015 -0.00041 0.00031 -0.00010 2.79765 R11 2.05587 -0.00012 0.00013 -0.00021 -0.00009 2.05579 R12 2.74118 -0.00039 0.00090 -0.00022 0.00068 2.74186 R13 2.70301 0.00036 0.00108 -0.00002 0.00106 2.70407 R14 2.53520 0.00003 -0.00026 0.00049 0.00023 2.53543 R15 2.81112 0.00027 0.00007 0.00019 0.00027 2.81138 R16 2.04242 0.00003 -0.00007 0.00012 0.00005 2.04248 R17 2.04224 0.00000 0.00006 0.00001 0.00007 2.04231 R18 2.53395 -0.00008 0.00021 -0.00039 -0.00018 2.53377 R19 2.04100 0.00001 -0.00008 0.00000 -0.00007 2.04093 R20 2.03996 0.00002 0.00011 -0.00004 0.00007 2.04003 A1 2.08849 0.00001 -0.00013 0.00003 -0.00009 2.08839 A2 2.11117 0.00012 0.00021 0.00029 0.00050 2.11167 A3 2.07488 -0.00012 -0.00014 -0.00030 -0.00044 2.07444 A4 2.09056 0.00011 0.00040 0.00020 0.00060 2.09116 A5 1.65862 -0.00035 -0.00024 -0.00030 -0.00053 1.65809 A6 2.09512 -0.00006 -0.00069 -0.00011 -0.00081 2.09431 A7 1.78893 0.00041 -0.00121 -0.00030 -0.00151 1.78742 A8 2.02557 0.00007 0.00012 -0.00008 0.00004 2.02561 A9 1.62024 -0.00036 0.00187 0.00057 0.00244 1.62268 A10 2.11668 0.00019 -0.00048 0.00002 -0.00046 2.11622 A11 1.60870 0.00071 -0.00036 0.00010 -0.00026 1.60845 A12 2.12187 -0.00041 0.00059 0.00021 0.00080 2.12266 A13 1.73145 -0.00116 0.00071 0.00005 0.00076 1.73221 A14 2.03706 0.00017 -0.00004 -0.00013 -0.00017 2.03689 A15 1.48658 0.00077 -0.00082 -0.00090 -0.00171 1.48487 A16 2.07738 0.00027 0.00004 0.00004 0.00007 2.07745 A17 2.07659 -0.00012 -0.00036 -0.00012 -0.00048 2.07610 A18 2.12051 -0.00012 0.00022 0.00012 0.00034 2.12085 A19 1.73762 -0.00230 -0.00024 0.00002 -0.00023 1.73740 A20 1.81822 0.00088 0.00032 -0.00015 0.00015 1.81837 A21 2.25356 0.00044 -0.00247 -0.00046 -0.00293 2.25062 A22 2.01629 0.00134 0.00010 0.00006 0.00016 2.01645 A23 2.10337 -0.00009 0.00062 -0.00008 0.00054 2.10391 A24 2.02545 0.00019 -0.00024 -0.00002 -0.00027 2.02518 A25 2.15430 -0.00010 -0.00035 0.00011 -0.00024 2.15406 A26 2.15282 -0.00001 -0.00008 -0.00002 -0.00010 2.15273 A27 2.15798 0.00001 -0.00018 0.00016 -0.00002 2.15796 A28 1.97238 0.00000 0.00026 -0.00015 0.00011 1.97249 A29 2.01484 0.00005 0.00005 -0.00010 -0.00006 2.01478 A30 2.11120 -0.00007 0.00038 -0.00036 0.00003 2.11123 A31 2.15702 0.00002 -0.00044 0.00045 0.00001 2.15704 A32 2.15693 -0.00001 0.00014 -0.00007 0.00007 2.15700 A33 2.15654 0.00000 -0.00016 0.00000 -0.00015 2.15639 A34 1.96965 0.00000 0.00001 0.00006 0.00007 1.96973 D1 3.10303 -0.00008 -0.00035 -0.00002 -0.00037 3.10266 D2 1.22682 -0.00038 0.00111 0.00047 0.00159 1.22841 D3 -0.45243 0.00026 -0.00082 0.00000 -0.00082 -0.45325 D4 0.10394 -0.00016 0.00011 -0.00012 -0.00001 0.10392 D5 -1.77227 -0.00046 0.00158 0.00037 0.00195 -1.77033 D6 2.83166 0.00018 -0.00035 -0.00011 -0.00046 2.83120 D7 0.03589 -0.00024 -0.00128 -0.00073 -0.00201 0.03388 D8 -2.96648 -0.00045 -0.00044 -0.00101 -0.00145 -2.96793 D9 3.03795 -0.00014 -0.00171 -0.00058 -0.00228 3.03567 D10 0.03558 -0.00035 -0.00087 -0.00086 -0.00173 0.03385 D11 -1.07515 0.00022 0.00070 -0.00008 0.00062 -1.07453 D12 1.27448 -0.00005 -0.00210 -0.00067 -0.00277 1.27172 D13 3.07838 0.00012 0.00066 -0.00013 0.00052 3.07891 D14 -0.85517 -0.00015 -0.00214 -0.00072 -0.00286 -0.85803 D15 1.02797 0.00007 0.00022 -0.00015 0.00007 1.02804 D16 -2.90559 -0.00020 -0.00258 -0.00074 -0.00332 -2.90890 D17 0.44963 -0.00025 0.00521 0.00186 0.00707 0.45670 D18 -2.67602 -0.00017 0.00565 0.00268 0.00833 -2.66769 D19 -3.09100 0.00009 0.00484 0.00194 0.00678 -3.08422 D20 0.06654 0.00017 0.00527 0.00276 0.00803 0.07457 D21 -1.25160 0.00038 0.00447 0.00189 0.00635 -1.24525 D22 1.90594 0.00045 0.00491 0.00271 0.00761 1.91355 D23 -2.90835 -0.00032 -0.00016 0.00033 0.00018 -2.90818 D24 0.09038 -0.00010 -0.00107 0.00061 -0.00046 0.08992 D25 -1.12564 -0.00122 0.00037 0.00046 0.00084 -1.12480 D26 1.87310 -0.00100 -0.00054 0.00074 0.00020 1.87330 D27 0.36959 0.00012 -0.00081 -0.00053 -0.00134 0.36825 D28 -2.91486 0.00034 -0.00172 -0.00025 -0.00198 -2.91684 D29 0.92690 -0.00020 0.00129 -0.00012 0.00117 0.92807 D30 3.05921 -0.00003 0.00082 -0.00007 0.00075 3.05996 D31 -1.19384 0.00027 0.00066 -0.00033 0.00033 -1.19351 D32 2.78554 -0.00025 0.00722 0.00288 0.01009 2.79563 D33 -0.34389 -0.00010 0.00518 0.00240 0.00758 -0.33631 D34 -0.22563 0.00016 0.00663 0.00204 0.00867 -0.21696 D35 2.92813 0.00031 0.00459 0.00157 0.00616 2.93429 D36 -1.93409 0.00109 0.00624 0.00242 0.00866 -1.92543 D37 1.21966 0.00124 0.00420 0.00195 0.00615 1.22582 D38 0.09096 -0.00021 -0.00129 0.00013 -0.00116 0.08980 D39 -1.95451 0.00057 0.00003 0.00060 0.00062 -1.95389 D40 0.02481 0.00005 -0.00076 -0.00094 -0.00170 0.02311 D41 -3.12122 0.00004 -0.00022 -0.00216 -0.00239 -3.12361 D42 -3.12988 -0.00011 0.00143 -0.00043 0.00100 -3.12887 D43 0.00728 -0.00012 0.00197 -0.00166 0.00031 0.00760 D44 -0.06001 0.00020 -0.00704 -0.00295 -0.00999 -0.07000 D45 3.06517 0.00012 -0.00748 -0.00380 -0.01129 3.05389 D46 3.09414 0.00036 -0.00915 -0.00343 -0.01259 3.08155 D47 -0.06387 0.00028 -0.00959 -0.00429 -0.01388 -0.07775 D48 3.11952 -0.00004 -0.00155 -0.00040 -0.00195 3.11757 D49 -0.00928 -0.00003 -0.00133 -0.00024 -0.00158 -0.01085 D50 -0.00479 0.00004 -0.00108 0.00049 -0.00059 -0.00537 D51 -3.13358 0.00005 -0.00087 0.00065 -0.00022 -3.13380 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.027435 0.001800 NO RMS Displacement 0.007243 0.001200 NO Predicted change in Energy=-2.186884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610708 -0.134967 1.739783 2 6 0 -0.193677 0.937703 0.978325 3 6 0 0.791527 -1.601109 0.437443 4 6 0 -0.118109 -1.444758 1.446529 5 1 0 -1.409137 -0.024993 2.476067 6 1 0 -0.572505 -2.301046 1.940263 7 1 0 1.029533 -2.587809 0.037998 8 1 0 -0.597715 1.937390 1.177330 9 16 0 -1.296962 0.332395 -0.826215 10 8 0 -0.657153 -0.944393 -1.082443 11 8 0 -2.665272 0.605257 -0.508660 12 6 0 1.617221 -0.471057 -0.045208 13 6 0 2.749691 -0.696974 -0.728296 14 1 0 3.105407 -1.686544 -0.978127 15 1 0 3.397897 0.088744 -1.089523 16 6 0 1.117925 0.890671 0.286022 17 6 0 1.793004 2.015765 0.009950 18 1 0 2.759297 2.029673 -0.472242 19 1 0 1.433301 3.003224 0.256814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379984 0.000000 3 C 2.410793 2.776463 0.000000 4 C 1.429757 2.429208 1.367530 0.000000 5 H 1.091648 2.155772 3.388665 2.177713 0.000000 6 H 2.175672 3.399754 2.146850 1.087877 2.483436 7 H 3.406302 3.848337 1.090771 2.146534 4.296431 8 H 2.147367 1.096459 3.872777 3.426575 2.489190 9 S 2.696983 2.200000 3.114008 3.116622 3.323458 10 O 2.936374 2.829111 2.200000 2.633749 3.751503 11 O 3.134432 2.903520 4.208636 3.809641 3.299043 12 C 2.874512 2.512286 1.480452 2.486915 3.964170 13 C 4.207084 3.774672 2.451697 3.676048 5.292953 14 H 4.858388 4.647401 2.713886 4.040851 5.922272 15 H 4.911612 4.230382 3.461270 4.598423 5.986146 16 C 2.480630 1.483845 2.517624 2.885964 3.467099 17 C 3.660028 2.459038 3.777232 4.206107 4.527707 18 H 4.575550 3.466497 4.228738 4.902328 5.503637 19 H 4.028079 2.726539 4.652352 4.858688 4.708995 6 7 8 9 10 6 H 0.000000 7 H 2.503472 0.000000 8 H 4.306627 4.942008 0.000000 9 S 3.887576 3.832366 2.660667 0.000000 10 O 3.314276 2.607894 3.662620 1.450930 0.000000 11 O 4.338605 4.913867 2.981934 1.430933 2.600613 12 C 3.476471 2.198395 3.493016 3.122174 2.544147 13 C 4.553158 2.668597 4.666521 4.176672 3.434126 14 H 4.735150 2.480734 5.611774 4.845621 3.836473 15 H 5.536677 3.747584 4.951871 4.708545 4.184596 16 C 3.972546 3.488431 2.198516 2.716693 2.896732 17 C 5.287400 4.666537 2.661665 3.616738 3.994888 18 H 5.972957 4.957173 3.741542 4.411268 4.570508 19 H 5.915449 5.609863 2.471514 3.969964 4.663399 11 12 13 14 15 11 O 0.000000 12 C 4.439931 0.000000 13 C 5.573677 1.341692 0.000000 14 H 6.226836 2.135988 1.080832 0.000000 15 H 6.112790 2.138873 1.080744 1.802666 0.000000 16 C 3.876282 1.487721 2.492412 3.491445 2.780914 17 C 4.704755 2.493637 2.969715 4.050405 2.738235 18 H 5.608586 2.782148 2.738660 3.766428 2.134491 19 H 4.809834 3.492231 4.049048 5.129809 3.763835 16 17 18 19 16 C 0.000000 17 C 1.340815 0.000000 18 H 2.136912 1.080011 0.000000 19 H 2.136164 1.079539 1.799330 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598413 -0.540306 1.658860 2 6 0 -0.288489 0.696795 1.131715 3 6 0 0.871043 -1.586833 0.059672 4 6 0 -0.016263 -1.716787 1.092115 5 1 0 -1.379775 -0.650088 2.413260 6 1 0 -0.388272 -2.690645 1.403060 7 1 0 1.171447 -2.447056 -0.539957 8 1 0 -0.761547 1.597576 1.540409 9 16 0 -1.397438 0.389579 -0.743344 10 8 0 -0.669963 -0.750397 -1.269114 11 8 0 -2.772153 0.478760 -0.356337 12 6 0 1.592461 -0.318133 -0.188713 13 6 0 2.717246 -0.305221 -0.920033 14 1 0 3.139801 -1.189571 -1.375632 15 1 0 3.291902 0.588222 -1.118873 16 6 0 1.000833 0.900600 0.426088 17 6 0 1.578916 2.109549 0.380851 18 1 0 2.525936 2.301293 -0.101654 19 1 0 1.152456 2.992129 0.833166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5469325 0.9405902 0.8549173 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 347.0834005625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002842 -0.000236 0.001349 Ang= 0.36 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) = 0.694277838591E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0002 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 -0.000045255 0.000085928 -0.000014251 2 6 0.008717400 0.004640887 0.014217825 3 6 0.002310625 -0.000993695 0.002653168 4 6 0.000009553 -0.000041601 0.000003097 5 1 0.000042304 -0.000041532 -0.000048469 6 1 0.000044218 0.000091431 -0.000008996 7 1 0.000008059 -0.000084842 -0.000130530 8 1 -0.000044520 0.000057669 -0.000007242 9 16 -0.008636939 -0.004850728 -0.014241747 10 8 -0.002372167 0.001165070 -0.002517137 11 8 -0.000006920 -0.000027557 0.000040821 12 6 -0.000019027 0.000062565 -0.000022507 13 6 -0.000126908 0.000049975 0.000023017 14 1 0.000024502 -0.000019185 0.000047293 15 1 -0.000030224 -0.000020336 -0.000016179 16 6 0.000134627 -0.000101187 -0.000010054 17 6 -0.000040494 0.000009832 0.000045215 18 1 0.000018755 -0.000000218 -0.000022121 19 1 0.000012413 0.000017523 0.000008797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014241747 RMS 0.003317787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015720889 RMS 0.001660876 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -3.80D-06 DEPred=-2.19D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 1.4270D+00 1.1201D-01 Trust test= 1.74D+00 RLast= 3.73D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00928 0.01518 0.01850 0.01920 Eigenvalues --- 0.02220 0.02290 0.02929 0.02959 0.03027 Eigenvalues --- 0.03104 0.03150 0.03510 0.04077 0.04826 Eigenvalues --- 0.08119 0.10862 0.11815 0.13736 0.15094 Eigenvalues --- 0.15692 0.15825 0.16001 0.16014 0.16025 Eigenvalues --- 0.16052 0.17067 0.19252 0.22157 0.24885 Eigenvalues --- 0.25543 0.30650 0.33009 0.33367 0.34187 Eigenvalues --- 0.35322 0.35596 0.35833 0.35899 0.35963 Eigenvalues --- 0.36049 0.37062 0.43331 0.44758 0.56766 Eigenvalues --- 0.59545 0.62019 0.79734 0.856231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.45813604D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57478 -0.67246 -0.07702 0.21658 -0.04189 Iteration 1 RMS(Cart)= 0.00324187 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60779 -0.00009 -0.00016 0.00004 -0.00012 2.60767 R2 2.70185 0.00023 0.00012 0.00005 0.00017 2.70202 R3 2.06292 -0.00007 -0.00011 -0.00004 -0.00015 2.06276 R4 2.07201 0.00007 0.00015 0.00007 0.00022 2.07222 R5 4.15740 0.01572 0.00000 0.00000 0.00000 4.15740 R6 2.80406 0.00005 -0.00020 0.00030 0.00011 2.80417 R7 2.58426 0.00020 -0.00015 0.00013 -0.00002 2.58424 R8 2.06126 0.00013 0.00043 0.00001 0.00043 2.06169 R9 4.15740 0.00481 0.00000 0.00000 0.00000 4.15740 R10 2.79765 0.00011 -0.00001 -0.00010 -0.00010 2.79755 R11 2.05579 -0.00009 -0.00020 -0.00004 -0.00024 2.05555 R12 2.74186 -0.00052 0.00021 -0.00013 0.00008 2.74194 R13 2.70407 0.00001 0.00050 -0.00011 0.00039 2.70446 R14 2.53543 -0.00014 0.00015 -0.00036 -0.00021 2.53523 R15 2.81138 0.00017 0.00005 -0.00030 -0.00025 2.81114 R16 2.04248 0.00001 0.00008 -0.00002 0.00005 2.04253 R17 2.04231 -0.00003 0.00002 -0.00011 -0.00008 2.04223 R18 2.53377 0.00001 -0.00017 0.00020 0.00004 2.53381 R19 2.04093 0.00003 0.00000 0.00007 0.00007 2.04099 R20 2.04003 0.00001 0.00004 0.00002 0.00006 2.04009 A1 2.08839 0.00000 -0.00004 -0.00006 -0.00010 2.08829 A2 2.11167 0.00008 0.00037 0.00006 0.00042 2.11209 A3 2.07444 -0.00007 -0.00035 0.00000 -0.00035 2.07409 A4 2.09116 0.00008 0.00021 -0.00006 0.00016 2.09132 A5 1.65809 -0.00032 -0.00032 -0.00012 -0.00043 1.65766 A6 2.09431 -0.00004 -0.00022 -0.00010 -0.00032 2.09399 A7 1.78742 0.00044 -0.00073 -0.00005 -0.00078 1.78664 A8 2.02561 0.00007 0.00000 0.00011 0.00011 2.02572 A9 1.62268 -0.00041 0.00108 0.00028 0.00136 1.62405 A10 2.11622 0.00021 0.00012 0.00016 0.00028 2.11650 A11 1.60845 0.00071 0.00011 0.00033 0.00043 1.60888 A12 2.12266 -0.00043 0.00016 0.00005 0.00021 2.12287 A13 1.73221 -0.00115 -0.00065 -0.00002 -0.00067 1.73154 A14 2.03689 0.00017 -0.00014 -0.00017 -0.00031 2.03658 A15 1.48487 0.00075 -0.00053 -0.00063 -0.00116 1.48370 A16 2.07745 0.00026 -0.00001 0.00001 0.00001 2.07746 A17 2.07610 -0.00008 -0.00035 0.00000 -0.00035 2.07575 A18 2.12085 -0.00015 0.00032 0.00000 0.00032 2.12118 A19 1.73740 -0.00225 -0.00010 0.00010 0.00000 1.73740 A20 1.81837 0.00081 -0.00007 -0.00012 -0.00020 1.81817 A21 2.25062 0.00051 -0.00157 0.00022 -0.00135 2.24928 A22 2.01645 0.00132 -0.00003 -0.00010 -0.00013 2.01632 A23 2.10391 -0.00013 0.00009 -0.00006 0.00002 2.10393 A24 2.02518 0.00021 -0.00010 0.00016 0.00007 2.02524 A25 2.15406 -0.00008 0.00002 -0.00009 -0.00008 2.15398 A26 2.15273 -0.00001 -0.00007 -0.00006 -0.00012 2.15260 A27 2.15796 0.00001 0.00005 0.00000 0.00005 2.15801 A28 1.97249 0.00001 0.00001 0.00006 0.00008 1.97256 A29 2.01478 0.00005 -0.00007 -0.00012 -0.00019 2.01460 A30 2.11123 -0.00006 -0.00010 0.00011 0.00001 2.11124 A31 2.15704 0.00001 0.00016 0.00001 0.00016 2.15720 A32 2.15700 -0.00001 -0.00001 -0.00003 -0.00004 2.15696 A33 2.15639 0.00002 -0.00002 0.00012 0.00010 2.15649 A34 1.96973 -0.00001 0.00003 -0.00009 -0.00006 1.96967 D1 3.10266 -0.00006 -0.00041 0.00008 -0.00033 3.10232 D2 1.22841 -0.00040 0.00060 0.00022 0.00082 1.22923 D3 -0.45325 0.00027 -0.00044 -0.00002 -0.00046 -0.45371 D4 0.10392 -0.00015 -0.00015 0.00009 -0.00007 0.10386 D5 -1.77033 -0.00049 0.00086 0.00023 0.00109 -1.76924 D6 2.83120 0.00018 -0.00018 -0.00001 -0.00019 2.83101 D7 0.03388 -0.00024 -0.00062 -0.00046 -0.00108 0.03280 D8 -2.96793 -0.00045 -0.00036 -0.00060 -0.00096 -2.96889 D9 3.03567 -0.00014 -0.00082 -0.00047 -0.00129 3.03438 D10 0.03385 -0.00035 -0.00055 -0.00061 -0.00116 0.03269 D11 -1.07453 0.00018 -0.00051 -0.00048 -0.00099 -1.07551 D12 1.27172 -0.00001 -0.00239 -0.00023 -0.00262 1.26910 D13 3.07891 0.00010 -0.00046 -0.00037 -0.00083 3.07808 D14 -0.85803 -0.00010 -0.00233 -0.00012 -0.00246 -0.86049 D15 1.02804 0.00006 -0.00063 -0.00055 -0.00118 1.02686 D16 -2.90890 -0.00014 -0.00250 -0.00030 -0.00281 -2.91171 D17 0.45670 -0.00025 0.00230 0.00112 0.00342 0.46013 D18 -2.66769 -0.00017 0.00268 0.00135 0.00403 -2.66366 D19 -3.08422 0.00007 0.00233 0.00099 0.00331 -3.08091 D20 0.07457 0.00015 0.00270 0.00122 0.00392 0.07849 D21 -1.24525 0.00036 0.00206 0.00110 0.00316 -1.24208 D22 1.91355 0.00044 0.00244 0.00133 0.00377 1.91731 D23 -2.90818 -0.00032 0.00104 0.00019 0.00123 -2.90695 D24 0.08992 -0.00010 0.00072 0.00033 0.00104 0.09096 D25 -1.12480 -0.00120 0.00036 0.00040 0.00076 -1.12404 D26 1.87330 -0.00097 0.00003 0.00054 0.00057 1.87387 D27 0.36825 0.00012 -0.00020 -0.00014 -0.00034 0.36791 D28 -2.91684 0.00035 -0.00053 0.00000 -0.00053 -2.91737 D29 0.92807 -0.00024 -0.00042 -0.00060 -0.00102 0.92704 D30 3.05996 -0.00004 -0.00037 -0.00037 -0.00074 3.05922 D31 -1.19351 0.00026 -0.00057 -0.00063 -0.00121 -1.19471 D32 2.79563 -0.00027 0.00285 0.00111 0.00396 2.79959 D33 -0.33631 -0.00010 0.00208 0.00122 0.00329 -0.33302 D34 -0.21696 0.00015 0.00164 0.00077 0.00241 -0.21455 D35 2.93429 0.00032 0.00087 0.00088 0.00175 2.93603 D36 -1.92543 0.00107 0.00263 0.00110 0.00373 -1.92169 D37 1.22582 0.00124 0.00186 0.00121 0.00307 1.22889 D38 0.08980 -0.00021 0.00046 0.00053 0.00099 0.09079 D39 -1.95389 0.00057 0.00162 0.00047 0.00208 -1.95180 D40 0.02311 0.00004 -0.00124 -0.00100 -0.00223 0.02088 D41 -3.12361 0.00006 -0.00131 -0.00032 -0.00163 -3.12523 D42 -3.12887 -0.00014 -0.00041 -0.00111 -0.00152 -3.13039 D43 0.00760 -0.00011 -0.00048 -0.00043 -0.00091 0.00668 D44 -0.07000 0.00022 -0.00297 -0.00161 -0.00458 -0.07459 D45 3.05389 0.00014 -0.00336 -0.00185 -0.00521 3.04868 D46 3.08155 0.00039 -0.00377 -0.00150 -0.00527 3.07628 D47 -0.07775 0.00031 -0.00416 -0.00174 -0.00590 -0.08364 D48 3.11757 -0.00003 -0.00038 0.00009 -0.00030 3.11727 D49 -0.01085 -0.00003 -0.00028 -0.00001 -0.00029 -0.01114 D50 -0.00537 0.00005 0.00003 0.00034 0.00036 -0.00501 D51 -3.13380 0.00005 0.00013 0.00024 0.00037 -3.13343 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.012438 0.001800 NO RMS Displacement 0.003242 0.001200 NO Predicted change in Energy=-7.135055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611572 -0.133599 1.738933 2 6 0 -0.194302 0.938319 0.976665 3 6 0 0.792280 -1.600588 0.439151 4 6 0 -0.117696 -1.443482 1.447799 5 1 0 -1.411030 -0.023705 2.473989 6 1 0 -0.571681 -2.299089 1.942814 7 1 0 1.030667 -2.587666 0.040242 8 1 0 -0.599383 1.938118 1.173608 9 16 0 -1.296782 0.330236 -0.827434 10 8 0 -0.655524 -0.946099 -1.082528 11 8 0 -2.665755 0.599900 -0.509073 12 6 0 1.616852 -0.470677 -0.045574 13 6 0 2.747184 -0.696679 -0.731955 14 1 0 3.102856 -1.686415 -0.981307 15 1 0 3.393796 0.088942 -1.096106 16 6 0 1.118553 0.891034 0.286637 17 6 0 1.795568 2.015842 0.014064 18 1 0 2.762908 2.029438 -0.466113 19 1 0 1.436625 3.003344 0.261997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379918 0.000000 3 C 2.410869 2.776385 0.000000 4 C 1.429848 2.429160 1.367520 0.000000 5 H 1.091567 2.155898 3.388465 2.177509 0.000000 6 H 2.175432 3.399511 2.146927 1.087752 2.482745 7 H 3.406603 3.848378 1.091000 2.146885 4.296383 8 H 2.147499 1.096574 3.872802 3.426722 2.489681 9 S 2.696459 2.200000 3.113920 3.116570 3.322306 10 O 2.936448 2.829140 2.200000 2.634238 3.751055 11 O 3.132286 2.903450 4.207051 3.807540 3.295735 12 C 2.874710 2.512075 1.480397 2.487001 3.964347 13 C 4.207563 3.774247 2.451569 3.676491 5.293554 14 H 4.858798 4.646949 2.713638 4.041229 5.922739 15 H 4.912223 4.229925 3.461129 4.598952 5.987038 16 C 2.480396 1.483901 2.517518 2.885581 3.466994 17 C 3.659179 2.459113 3.777017 4.205128 4.526948 18 H 4.574720 3.466589 4.228471 4.901236 5.502850 19 H 4.027016 2.726719 4.652177 4.857603 4.707980 6 7 8 9 10 6 H 0.000000 7 H 2.504112 0.000000 8 H 4.306550 4.942095 0.000000 9 S 3.887595 3.831976 2.660041 0.000000 10 O 3.315163 2.607412 3.662241 1.450971 0.000000 11 O 4.336015 4.911809 2.981968 1.431139 2.599999 12 C 3.476558 2.198322 3.492907 3.121223 2.542635 13 C 4.553787 2.668062 4.666137 4.173408 3.429801 14 H 4.735829 2.479875 5.611370 4.842249 3.831936 15 H 5.537394 3.746985 4.951417 4.704459 4.179532 16 C 3.971989 3.488523 2.198728 2.718362 2.897761 17 C 5.286074 4.666696 2.662024 3.621052 3.997932 18 H 5.971479 4.957288 3.741928 4.415759 4.573780 19 H 5.913902 5.610114 2.472057 3.975409 4.667219 11 12 13 14 15 11 O 0.000000 12 C 4.438659 0.000000 13 C 5.570521 1.341583 0.000000 14 H 6.223111 2.135842 1.080860 0.000000 15 H 6.109325 2.138766 1.080700 1.802698 0.000000 16 C 3.878002 1.487590 2.492148 3.491187 2.780658 17 C 4.709774 2.493647 2.969830 4.050491 2.738568 18 H 5.613894 2.782242 2.739093 3.766770 2.135518 19 H 4.816701 3.492264 4.049157 5.129910 3.764134 16 17 18 19 16 C 0.000000 17 C 1.340835 0.000000 18 H 2.136937 1.080047 0.000000 19 H 2.136265 1.079570 1.799351 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599929 -0.532360 1.660420 2 6 0 -0.287528 0.702069 1.128663 3 6 0 0.868552 -1.587556 0.065924 4 6 0 -0.018983 -1.712017 1.098834 5 1 0 -1.382245 -0.638362 2.414252 6 1 0 -0.392374 -2.683814 1.414101 7 1 0 1.167438 -2.450524 -0.530929 8 1 0 -0.759757 1.605389 1.532999 9 16 0 -1.396845 0.388944 -0.745202 10 8 0 -0.670385 -0.753629 -1.266832 11 8 0 -2.771616 0.478593 -0.357739 12 6 0 1.591182 -0.320793 -0.188425 13 6 0 2.713456 -0.311761 -0.923454 14 1 0 3.134066 -1.198501 -1.376265 15 1 0 3.288110 0.580354 -1.127941 16 6 0 1.003232 0.900713 0.424078 17 6 0 1.585727 2.107552 0.378483 18 1 0 2.534049 2.295423 -0.103068 19 1 0 1.161979 2.992140 0.829495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5466930 0.9403766 0.8553254 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 347.0905068239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001580 -0.000085 0.000777 Ang= 0.20 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) = 0.694168497694E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0002 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 0.000010648 -0.000040158 -0.000013084 2 6 0.008684707 0.004786505 0.014167694 3 6 0.002280232 -0.001090672 0.002586294 4 6 0.000019260 0.000026723 -0.000005785 5 1 0.000014265 -0.000003839 -0.000019135 6 1 0.000034363 0.000021782 -0.000002512 7 1 -0.000011560 -0.000006634 -0.000034550 8 1 -0.000000812 0.000010023 0.000002858 9 16 -0.008740906 -0.004862009 -0.014178333 10 8 -0.002347363 0.001138235 -0.002532742 11 8 0.000091817 -0.000000146 0.000004013 12 6 -0.000071055 0.000052478 0.000019367 13 6 0.000035298 -0.000003734 0.000000779 14 1 0.000012050 -0.000009225 0.000002526 15 1 -0.000007887 -0.000008949 -0.000019203 16 6 0.000042501 0.000017403 -0.000007695 17 6 -0.000059716 -0.000018279 0.000032806 18 1 0.000005482 -0.000003194 -0.000008241 19 1 0.000008675 -0.000006311 0.000004943 ------------------------------------------------------------------- Cartesian Forces: Max 0.014178333 RMS 0.003315189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015703590 RMS 0.001659026 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.09D-06 DEPred=-7.14D-07 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 1.4270D+00 5.2880D-02 Trust test= 1.53D+00 RLast= 1.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00770 0.01514 0.01859 0.01902 Eigenvalues --- 0.02150 0.02320 0.02713 0.02929 0.02959 Eigenvalues --- 0.03093 0.03258 0.03475 0.04146 0.04926 Eigenvalues --- 0.08102 0.10497 0.11860 0.13954 0.15183 Eigenvalues --- 0.15650 0.15816 0.15974 0.16001 0.16017 Eigenvalues --- 0.16067 0.17090 0.18969 0.21966 0.24856 Eigenvalues --- 0.25171 0.30558 0.33047 0.33091 0.33724 Eigenvalues --- 0.35229 0.35386 0.35786 0.35861 0.35915 Eigenvalues --- 0.36067 0.36298 0.43834 0.44952 0.56956 Eigenvalues --- 0.59512 0.62907 0.74968 0.873621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.22376119D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25148 -0.11610 -0.34022 0.24671 -0.04187 Iteration 1 RMS(Cart)= 0.00078263 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60767 -0.00002 0.00005 -0.00008 -0.00003 2.60764 R2 2.70202 0.00022 0.00002 -0.00005 -0.00003 2.70199 R3 2.06276 -0.00002 -0.00011 0.00001 -0.00010 2.06266 R4 2.07222 0.00001 0.00015 -0.00006 0.00008 2.07231 R5 4.15740 0.01570 0.00000 0.00000 0.00000 4.15740 R6 2.80417 0.00000 0.00000 -0.00006 -0.00005 2.80411 R7 2.58424 0.00019 -0.00019 0.00005 -0.00014 2.58410 R8 2.06169 0.00002 0.00022 -0.00008 0.00014 2.06183 R9 4.15740 0.00482 0.00000 0.00000 0.00000 4.15740 R10 2.79755 0.00016 0.00001 0.00005 0.00007 2.79761 R11 2.05555 -0.00003 -0.00017 0.00003 -0.00014 2.05541 R12 2.74194 -0.00047 -0.00012 -0.00001 -0.00013 2.74181 R13 2.70446 -0.00009 0.00000 -0.00006 -0.00006 2.70440 R14 2.53523 0.00005 -0.00002 0.00009 0.00007 2.53529 R15 2.81114 0.00026 -0.00014 0.00007 -0.00007 2.81107 R16 2.04253 0.00001 0.00005 0.00001 0.00005 2.04258 R17 2.04223 0.00000 -0.00003 0.00000 -0.00003 2.04219 R18 2.53381 -0.00005 -0.00003 -0.00006 -0.00009 2.53372 R19 2.04099 0.00001 0.00004 0.00000 0.00005 2.04104 R20 2.04009 -0.00001 0.00001 -0.00003 -0.00002 2.04007 A1 2.08829 0.00000 -0.00003 0.00004 0.00002 2.08831 A2 2.11209 0.00004 0.00019 -0.00010 0.00009 2.11219 A3 2.07409 -0.00004 -0.00017 0.00005 -0.00012 2.07397 A4 2.09132 0.00009 0.00003 0.00001 0.00004 2.09136 A5 1.65766 -0.00031 -0.00015 0.00002 -0.00013 1.65753 A6 2.09399 -0.00004 -0.00002 -0.00007 -0.00009 2.09390 A7 1.78664 0.00045 -0.00014 0.00004 -0.00010 1.78654 A8 2.02572 0.00006 0.00002 -0.00001 0.00001 2.02573 A9 1.62405 -0.00042 0.00022 0.00010 0.00032 1.62437 A10 2.11650 0.00018 0.00019 0.00002 0.00021 2.11671 A11 1.60888 0.00072 0.00023 0.00033 0.00056 1.60944 A12 2.12287 -0.00042 -0.00003 -0.00003 -0.00005 2.12282 A13 1.73154 -0.00113 -0.00051 -0.00003 -0.00054 1.73100 A14 2.03658 0.00019 -0.00010 0.00001 -0.00010 2.03648 A15 1.48370 0.00074 -0.00023 -0.00029 -0.00052 1.48319 A16 2.07746 0.00027 0.00000 -0.00001 0.00000 2.07745 A17 2.07575 -0.00005 -0.00008 0.00006 -0.00002 2.07573 A18 2.12118 -0.00019 0.00009 -0.00004 0.00005 2.12123 A19 1.73740 -0.00225 0.00002 0.00009 0.00011 1.73751 A20 1.81817 0.00080 -0.00013 -0.00009 -0.00023 1.81794 A21 2.24928 0.00053 -0.00022 0.00023 0.00000 2.24928 A22 2.01632 0.00132 -0.00006 -0.00012 -0.00018 2.01614 A23 2.10393 -0.00010 -0.00013 0.00001 -0.00012 2.10380 A24 2.02524 0.00016 0.00010 -0.00005 0.00005 2.02529 A25 2.15398 -0.00006 0.00003 0.00004 0.00007 2.15405 A26 2.15260 0.00000 -0.00004 0.00002 -0.00002 2.15258 A27 2.15801 0.00001 0.00005 0.00003 0.00008 2.15809 A28 1.97256 -0.00001 -0.00001 -0.00005 -0.00006 1.97250 A29 2.01460 0.00008 -0.00011 0.00000 -0.00010 2.01450 A30 2.11124 -0.00008 -0.00006 -0.00007 -0.00013 2.11111 A31 2.15720 0.00000 0.00016 0.00006 0.00022 2.15742 A32 2.15696 -0.00001 -0.00004 -0.00002 -0.00006 2.15690 A33 2.15649 0.00001 0.00007 0.00000 0.00007 2.15656 A34 1.96967 0.00000 -0.00003 0.00001 -0.00001 1.96966 D1 3.10232 -0.00005 -0.00012 0.00007 -0.00005 3.10227 D2 1.22923 -0.00041 0.00012 0.00001 0.00014 1.22937 D3 -0.45371 0.00026 -0.00004 -0.00011 -0.00015 -0.45386 D4 0.10386 -0.00014 -0.00011 0.00011 0.00000 0.10386 D5 -1.76924 -0.00050 0.00014 0.00005 0.00019 -1.76905 D6 2.83101 0.00017 -0.00003 -0.00007 -0.00010 2.83091 D7 0.03280 -0.00023 -0.00015 -0.00020 -0.00035 0.03245 D8 -2.96889 -0.00045 -0.00027 -0.00026 -0.00053 -2.96942 D9 3.03438 -0.00014 -0.00013 -0.00025 -0.00039 3.03400 D10 0.03269 -0.00035 -0.00025 -0.00031 -0.00056 0.03213 D11 -1.07551 0.00020 -0.00051 -0.00030 -0.00081 -1.07632 D12 1.26910 0.00003 -0.00082 -0.00003 -0.00085 1.26825 D13 3.07808 0.00009 -0.00046 -0.00033 -0.00078 3.07730 D14 -0.86049 -0.00008 -0.00077 -0.00006 -0.00083 -0.86132 D15 1.02686 0.00007 -0.00051 -0.00036 -0.00087 1.02599 D16 -2.91171 -0.00010 -0.00083 -0.00009 -0.00092 -2.91263 D17 0.46013 -0.00026 0.00026 0.00049 0.00075 0.46088 D18 -2.66366 -0.00018 0.00046 0.00057 0.00103 -2.66263 D19 -3.08091 0.00005 0.00034 0.00032 0.00066 -3.08024 D20 0.07849 0.00013 0.00054 0.00040 0.00094 0.07944 D21 -1.24208 0.00035 0.00031 0.00041 0.00072 -1.24136 D22 1.91731 0.00043 0.00050 0.00050 0.00100 1.91832 D23 -2.90695 -0.00035 0.00062 0.00009 0.00071 -2.90624 D24 0.09096 -0.00011 0.00073 0.00015 0.00088 0.09184 D25 -1.12404 -0.00120 0.00020 0.00026 0.00046 -1.12359 D26 1.87387 -0.00096 0.00030 0.00032 0.00063 1.87450 D27 0.36791 0.00012 0.00007 0.00012 0.00020 0.36810 D28 -2.91737 0.00036 0.00018 0.00019 0.00037 -2.91700 D29 0.92704 -0.00024 -0.00062 -0.00054 -0.00116 0.92588 D30 3.05922 -0.00006 -0.00045 -0.00046 -0.00091 3.05832 D31 -1.19471 0.00025 -0.00057 -0.00049 -0.00107 -1.19578 D32 2.79959 -0.00028 0.00018 0.00025 0.00043 2.80001 D33 -0.33302 -0.00012 0.00015 0.00028 0.00043 -0.33259 D34 -0.21455 0.00016 -0.00037 0.00028 -0.00009 -0.21464 D35 2.93603 0.00033 -0.00040 0.00031 -0.00009 2.93595 D36 -1.92169 0.00106 0.00032 0.00046 0.00077 -1.92092 D37 1.22889 0.00123 0.00028 0.00049 0.00077 1.22966 D38 0.09079 -0.00021 0.00066 0.00044 0.00110 0.09189 D39 -1.95180 0.00056 0.00097 0.00034 0.00131 -1.95050 D40 0.02088 0.00008 -0.00075 0.00004 -0.00071 0.02017 D41 -3.12523 0.00007 -0.00086 -0.00011 -0.00097 -3.12621 D42 -3.13039 -0.00010 -0.00072 0.00001 -0.00071 -3.13110 D43 0.00668 -0.00011 -0.00083 -0.00014 -0.00098 0.00571 D44 -0.07459 0.00023 -0.00031 -0.00055 -0.00086 -0.07545 D45 3.04868 0.00014 -0.00052 -0.00064 -0.00116 3.04752 D46 3.07628 0.00041 -0.00034 -0.00052 -0.00086 3.07542 D47 -0.08364 0.00032 -0.00055 -0.00061 -0.00115 -0.08480 D48 3.11727 -0.00004 0.00008 0.00000 0.00008 3.11735 D49 -0.01114 -0.00004 0.00022 -0.00004 0.00018 -0.01097 D50 -0.00501 0.00005 0.00029 0.00009 0.00038 -0.00463 D51 -3.13343 0.00005 0.00043 0.00005 0.00049 -3.13294 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003234 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-1.661787D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611687 -0.133236 1.738691 2 6 0 -0.194430 0.938508 0.976201 3 6 0 0.792243 -1.600463 0.439410 4 6 0 -0.117587 -1.443127 1.448057 5 1 0 -1.411286 -0.023360 2.473515 6 1 0 -0.571211 -2.298526 1.943596 7 1 0 1.030463 -2.587568 0.040268 8 1 0 -0.599720 1.938355 1.172718 9 16 0 -1.296808 0.329669 -0.827705 10 8 0 -0.654742 -0.946120 -1.083110 11 8 0 -2.665811 0.598302 -0.508743 12 6 0 1.616677 -0.470566 -0.045692 13 6 0 2.746715 -0.696796 -0.732550 14 1 0 3.102458 -1.686659 -0.981418 15 1 0 3.392880 0.088649 -1.097817 16 6 0 1.118647 0.891170 0.286661 17 6 0 1.795980 2.015960 0.015034 18 1 0 2.763500 2.029579 -0.464834 19 1 0 1.437285 3.003402 0.263526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379902 0.000000 3 C 2.410789 2.776336 0.000000 4 C 1.429831 2.429144 1.367448 0.000000 5 H 1.091511 2.155894 3.388270 2.177374 0.000000 6 H 2.175340 3.399442 2.146829 1.087676 2.482523 7 H 3.406618 3.848317 1.091073 2.147006 4.296276 8 H 2.147547 1.096618 3.872793 3.426760 2.489787 9 S 2.696305 2.200000 3.113699 3.116482 3.322016 10 O 2.936869 2.829219 2.200000 2.634836 3.751457 11 O 3.131378 2.903192 4.206150 3.806566 3.294564 12 C 2.874617 2.511945 1.480433 2.486932 3.964209 13 C 4.207553 3.774174 2.451544 3.676450 5.293519 14 H 4.858703 4.646854 2.713536 4.041083 5.922585 15 H 4.912390 4.229966 3.461139 4.599043 5.987234 16 C 2.480293 1.483872 2.517560 2.885491 3.466880 17 C 3.658811 2.458958 3.777048 4.204828 4.526534 18 H 4.574405 3.466463 4.228559 4.900969 5.502480 19 H 4.026524 2.726570 4.652159 4.857197 4.707409 6 7 8 9 10 6 H 0.000000 7 H 2.504309 0.000000 8 H 4.306532 4.942055 0.000000 9 S 3.887674 3.831428 2.659980 0.000000 10 O 3.316162 2.606961 3.662238 1.450903 0.000000 11 O 4.335081 4.910562 2.981909 1.431108 2.599911 12 C 3.476429 2.198347 3.492827 3.120948 2.541994 13 C 4.553672 2.667918 4.666122 4.172861 3.428552 14 H 4.735602 2.479646 5.611341 4.841771 3.830834 15 H 5.537401 3.746784 4.951525 4.703640 4.177824 16 C 3.971802 3.488568 2.198744 2.718735 2.897727 17 C 5.285615 4.666810 2.661885 3.622033 3.998234 18 H 5.971040 4.957477 3.741811 4.416726 4.573995 19 H 5.913301 5.610195 2.471911 3.976795 4.667840 11 12 13 14 15 11 O 0.000000 12 C 4.438085 0.000000 13 C 5.569812 1.341618 0.000000 14 H 6.222331 2.135886 1.080887 0.000000 15 H 6.108559 2.138828 1.080682 1.802668 0.000000 16 C 3.878216 1.487555 2.492195 3.491237 2.780820 17 C 4.710804 2.493722 2.970155 4.050825 2.739170 18 H 5.614971 2.782374 2.739538 3.767250 2.136351 19 H 4.818330 3.492313 4.049473 5.130239 3.764756 16 17 18 19 16 C 0.000000 17 C 1.340788 0.000000 18 H 2.136881 1.080071 0.000000 19 H 2.136255 1.079561 1.799357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600264 -0.530136 1.660843 2 6 0 -0.287338 0.703569 1.127758 3 6 0 0.867746 -1.587695 0.067602 4 6 0 -0.019653 -1.710630 1.100716 5 1 0 -1.382728 -0.635115 2.414585 6 1 0 -0.393107 -2.681861 1.417388 7 1 0 1.166029 -2.451303 -0.528762 8 1 0 -0.759354 1.607567 1.530945 9 16 0 -1.396750 0.388578 -0.745738 10 8 0 -0.670090 -0.754114 -1.266640 11 8 0 -2.771391 0.478057 -0.357890 12 6 0 1.590792 -0.321430 -0.188247 13 6 0 2.712734 -0.313690 -0.923861 14 1 0 3.133006 -1.201225 -1.375491 15 1 0 3.287317 0.578007 -1.130269 16 6 0 1.003709 0.900886 0.423387 17 6 0 1.587101 2.107233 0.377640 18 1 0 2.535666 2.294233 -0.103826 19 1 0 1.164055 2.992249 0.828452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5466765 0.9403510 0.8554764 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 347.0958676585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000451 -0.000001 0.000169 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.694144906504E-02 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0002 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 0.000017788 -0.000040922 -0.000002821 2 6 0.008649540 0.004820763 0.014180256 3 6 0.002349042 -0.001095963 0.002491786 4 6 -0.000001507 0.000025334 0.000026793 5 1 -0.000008487 0.000009781 0.000001518 6 1 0.000007000 -0.000013513 0.000006084 7 1 -0.000011351 0.000019266 0.000003750 8 1 0.000005088 -0.000010495 0.000001520 9 16 -0.008726409 -0.004812044 -0.014176304 10 8 -0.002335202 0.001081218 -0.002521779 11 8 0.000052357 0.000009162 0.000001341 12 6 -0.000004018 0.000013840 -0.000014863 13 6 -0.000002285 -0.000000618 0.000004663 14 1 -0.000000596 0.000003249 -0.000002188 15 1 0.000000743 -0.000001737 0.000002319 16 6 0.000003643 -0.000010102 -0.000002041 17 6 0.000002329 0.000006686 0.000003009 18 1 0.000000647 -0.000000354 -0.000001417 19 1 0.000001678 -0.000003551 -0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.014180256 RMS 0.003312192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015706906 RMS 0.001659183 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -2.36D-07 DEPred=-1.66D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.34D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00660 0.01516 0.01856 0.01866 Eigenvalues --- 0.02039 0.02327 0.02593 0.02930 0.02960 Eigenvalues --- 0.03120 0.03315 0.03490 0.04073 0.04619 Eigenvalues --- 0.08085 0.10174 0.11881 0.13449 0.15209 Eigenvalues --- 0.15404 0.15850 0.15936 0.16003 0.16021 Eigenvalues --- 0.16069 0.16272 0.19049 0.22055 0.24834 Eigenvalues --- 0.25369 0.30465 0.33060 0.33754 0.34276 Eigenvalues --- 0.35093 0.35554 0.35795 0.35888 0.35952 Eigenvalues --- 0.36074 0.37041 0.43974 0.45906 0.56973 Eigenvalues --- 0.58720 0.64359 0.73304 0.860361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.15858441D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71602 -0.73281 -0.15867 0.28919 -0.11373 Iteration 1 RMS(Cart)= 0.00025324 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60764 0.00000 -0.00005 0.00010 0.00005 2.60768 R2 2.70199 0.00026 -0.00004 -0.00002 -0.00006 2.70193 R3 2.06266 0.00001 -0.00002 0.00004 0.00001 2.06267 R4 2.07231 -0.00001 -0.00001 -0.00001 -0.00003 2.07228 R5 4.15740 0.01571 0.00000 0.00000 0.00000 4.15740 R6 2.80411 0.00005 0.00000 0.00002 0.00002 2.80413 R7 2.58410 0.00027 0.00003 -0.00003 0.00000 2.58410 R8 2.06183 -0.00002 -0.00003 -0.00003 -0.00006 2.06177 R9 4.15740 0.00482 0.00000 0.00000 0.00000 4.15740 R10 2.79761 0.00016 0.00004 0.00001 0.00004 2.79766 R11 2.05541 0.00001 -0.00001 0.00002 0.00001 2.05542 R12 2.74181 -0.00041 -0.00009 0.00003 -0.00005 2.74176 R13 2.70440 -0.00005 -0.00011 0.00001 -0.00010 2.70430 R14 2.53529 0.00000 0.00001 -0.00002 -0.00001 2.53528 R15 2.81107 0.00027 -0.00002 -0.00003 -0.00005 2.81102 R16 2.04258 0.00000 0.00001 -0.00001 0.00000 2.04258 R17 2.04219 0.00000 -0.00002 0.00001 -0.00002 2.04218 R18 2.53372 0.00000 -0.00002 0.00001 -0.00001 2.53372 R19 2.04104 0.00000 0.00002 0.00000 0.00002 2.04106 R20 2.04007 0.00000 -0.00002 0.00000 -0.00002 2.04005 A1 2.08831 -0.00001 0.00003 0.00001 0.00003 2.08834 A2 2.11219 0.00004 -0.00005 -0.00002 -0.00008 2.11211 A3 2.07397 -0.00002 0.00003 0.00001 0.00004 2.07401 A4 2.09136 0.00009 -0.00002 0.00002 0.00000 2.09136 A5 1.65753 -0.00030 0.00000 0.00002 0.00002 1.65755 A6 2.09390 -0.00004 -0.00003 -0.00003 -0.00007 2.09383 A7 1.78654 0.00044 0.00007 -0.00004 0.00003 1.78657 A8 2.02573 0.00006 0.00001 0.00002 0.00003 2.02576 A9 1.62437 -0.00042 0.00004 0.00001 0.00005 1.62442 A10 2.11671 0.00016 0.00008 -0.00004 0.00004 2.11675 A11 1.60944 0.00071 0.00032 0.00019 0.00050 1.60994 A12 2.12282 -0.00041 -0.00005 0.00001 -0.00004 2.12278 A13 1.73100 -0.00111 -0.00011 -0.00013 -0.00024 1.73076 A14 2.03648 0.00019 -0.00003 0.00003 0.00000 2.03648 A15 1.48319 0.00075 -0.00027 -0.00006 -0.00033 1.48286 A16 2.07745 0.00026 0.00000 -0.00003 -0.00003 2.07742 A17 2.07573 -0.00005 0.00005 0.00004 0.00009 2.07582 A18 2.12123 -0.00019 -0.00003 -0.00002 -0.00005 2.12118 A19 1.73751 -0.00226 0.00009 0.00001 0.00011 1.73762 A20 1.81794 0.00081 -0.00011 -0.00008 -0.00019 1.81775 A21 2.24928 0.00054 0.00030 0.00001 0.00031 2.24959 A22 2.01614 0.00133 -0.00011 -0.00005 -0.00017 2.01597 A23 2.10380 -0.00007 -0.00005 0.00003 -0.00002 2.10378 A24 2.02529 0.00015 0.00002 0.00000 0.00001 2.02531 A25 2.15405 -0.00008 0.00004 -0.00003 0.00001 2.15406 A26 2.15258 0.00000 0.00000 0.00001 0.00001 2.15259 A27 2.15809 0.00000 0.00003 -0.00002 0.00002 2.15811 A28 1.97250 0.00000 -0.00004 0.00001 -0.00003 1.97247 A29 2.01450 0.00010 -0.00002 0.00000 -0.00003 2.01447 A30 2.11111 -0.00005 -0.00006 0.00005 0.00000 2.11111 A31 2.15742 -0.00005 0.00008 -0.00005 0.00003 2.15745 A32 2.15690 0.00000 -0.00003 0.00000 -0.00002 2.15687 A33 2.15656 0.00000 0.00003 -0.00001 0.00003 2.15659 A34 1.96966 0.00000 -0.00001 0.00000 0.00000 1.96965 D1 3.10227 -0.00005 0.00007 -0.00002 0.00005 3.10232 D2 1.22937 -0.00041 -0.00001 0.00001 0.00001 1.22937 D3 -0.45386 0.00027 -0.00005 -0.00001 -0.00005 -0.45391 D4 0.10386 -0.00014 0.00007 -0.00001 0.00006 0.10392 D5 -1.76905 -0.00050 -0.00001 0.00002 0.00002 -1.76903 D6 2.83091 0.00018 -0.00004 0.00000 -0.00004 2.83087 D7 0.03245 -0.00022 -0.00015 -0.00009 -0.00024 0.03220 D8 -2.96942 -0.00044 -0.00028 -0.00001 -0.00029 -2.96971 D9 3.03400 -0.00013 -0.00016 -0.00010 -0.00026 3.03373 D10 0.03213 -0.00035 -0.00028 -0.00002 -0.00031 0.03182 D11 -1.07632 0.00020 -0.00036 -0.00013 -0.00049 -1.07681 D12 1.26825 0.00003 -0.00002 -0.00015 -0.00017 1.26807 D13 3.07730 0.00009 -0.00036 -0.00015 -0.00051 3.07679 D14 -0.86132 -0.00008 -0.00002 -0.00017 -0.00019 -0.86151 D15 1.02599 0.00006 -0.00039 -0.00016 -0.00055 1.02544 D16 -2.91263 -0.00010 -0.00005 -0.00018 -0.00023 -2.91286 D17 0.46088 -0.00026 0.00026 0.00003 0.00029 0.46117 D18 -2.66263 -0.00018 0.00034 0.00001 0.00035 -2.66228 D19 -3.08024 0.00005 0.00014 0.00005 0.00019 -3.08005 D20 0.07944 0.00013 0.00022 0.00002 0.00024 0.07968 D21 -1.24136 0.00034 0.00024 0.00001 0.00025 -1.24111 D22 1.91832 0.00043 0.00033 -0.00002 0.00031 1.91863 D23 -2.90624 -0.00036 0.00015 0.00017 0.00032 -2.90592 D24 0.09184 -0.00012 0.00028 0.00010 0.00038 0.09222 D25 -1.12359 -0.00120 0.00024 0.00012 0.00036 -1.12323 D26 1.87450 -0.00097 0.00037 0.00005 0.00042 1.87492 D27 0.36810 0.00012 0.00012 0.00017 0.00028 0.36838 D28 -2.91700 0.00035 0.00025 0.00009 0.00034 -2.91666 D29 0.92588 -0.00022 -0.00060 -0.00022 -0.00081 0.92507 D30 3.05832 -0.00007 -0.00046 -0.00024 -0.00070 3.05762 D31 -1.19578 0.00025 -0.00053 -0.00021 -0.00074 -1.19652 D32 2.80001 -0.00028 -0.00003 -0.00013 -0.00016 2.79985 D33 -0.33259 -0.00011 0.00011 -0.00014 -0.00003 -0.33261 D34 -0.21464 0.00017 -0.00007 -0.00013 -0.00020 -0.21484 D35 2.93595 0.00034 0.00007 -0.00013 -0.00007 2.93588 D36 -1.92092 0.00105 0.00019 0.00005 0.00023 -1.92069 D37 1.22966 0.00122 0.00032 0.00005 0.00037 1.23003 D38 0.09189 -0.00023 0.00052 0.00021 0.00073 0.09262 D39 -1.95050 0.00054 0.00040 0.00031 0.00071 -1.94979 D40 0.02017 0.00009 -0.00016 0.00013 -0.00003 0.02014 D41 -3.12621 0.00009 -0.00019 0.00017 -0.00002 -3.12623 D42 -3.13110 -0.00009 -0.00031 0.00014 -0.00017 -3.13127 D43 0.00571 -0.00009 -0.00034 0.00017 -0.00017 0.00554 D44 -0.07545 0.00023 -0.00028 0.00002 -0.00026 -0.07571 D45 3.04752 0.00015 -0.00036 0.00005 -0.00032 3.04720 D46 3.07542 0.00041 -0.00013 0.00002 -0.00012 3.07530 D47 -0.08480 0.00032 -0.00022 0.00004 -0.00018 -0.08497 D48 3.11735 -0.00004 0.00010 -0.00003 0.00007 3.11742 D49 -0.01097 -0.00005 0.00007 -0.00004 0.00003 -0.01094 D50 -0.00463 0.00005 0.00019 -0.00006 0.00013 -0.00449 D51 -3.13294 0.00005 0.00016 -0.00007 0.00009 -3.13285 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-3.508388D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3799 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4298 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,9) 2.2 -DE/DX = 0.0157 ! ! R6 R(2,16) 1.4839 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3674 -DE/DX = 0.0003 ! ! R8 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(3,10) 2.2 -DE/DX = 0.0048 ! ! R10 R(3,12) 1.4804 -DE/DX = 0.0002 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4509 -DE/DX = -0.0004 ! ! R13 R(9,11) 1.4311 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3416 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4876 -DE/DX = 0.0003 ! ! R16 R(13,14) 1.0809 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3408 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.6513 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.0193 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.8297 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.8259 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 94.9693 -DE/DX = -0.0003 ! ! A6 A(1,2,16) 119.9717 -DE/DX = 0.0 ! ! A7 A(8,2,9) 102.3611 -DE/DX = 0.0004 ! ! A8 A(8,2,16) 116.0658 -DE/DX = 0.0001 ! ! A9 A(9,2,16) 93.0697 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 121.2787 -DE/DX = 0.0002 ! ! A11 A(4,3,10) 92.2141 -DE/DX = 0.0007 ! ! A12 A(4,3,12) 121.6284 -DE/DX = -0.0004 ! ! A13 A(7,3,10) 99.179 -DE/DX = -0.0011 ! ! A14 A(7,3,12) 116.6817 -DE/DX = 0.0002 ! ! A15 A(10,3,12) 84.9804 -DE/DX = 0.0007 ! ! A16 A(1,4,3) 119.0294 -DE/DX = 0.0003 ! ! A17 A(1,4,6) 118.9305 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5373 -DE/DX = -0.0002 ! ! A19 A(2,9,10) 99.5519 -DE/DX = -0.0023 ! ! A20 A(2,9,11) 104.1604 -DE/DX = 0.0008 ! ! A21 A(10,9,11) 128.8742 -DE/DX = 0.0005 ! ! A22 A(3,10,9) 115.5163 -DE/DX = 0.0013 ! ! A23 A(3,12,13) 120.5389 -DE/DX = -0.0001 ! ! A24 A(3,12,16) 116.0409 -DE/DX = 0.0002 ! ! A25 A(13,12,16) 123.4181 -DE/DX = -0.0001 ! ! A26 A(12,13,14) 123.3339 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.6496 -DE/DX = 0.0 ! ! A28 A(14,13,15) 113.016 -DE/DX = 0.0 ! ! A29 A(2,16,12) 115.4224 -DE/DX = 0.0001 ! ! A30 A(2,16,17) 120.9578 -DE/DX = -0.0001 ! ! A31 A(12,16,17) 123.6111 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.5812 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.5619 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8531 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 177.7471 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 70.4375 -DE/DX = -0.0004 ! ! D3 D(4,1,2,16) -26.0044 -DE/DX = 0.0003 ! ! D4 D(5,1,2,8) 5.9506 -DE/DX = -0.0001 ! ! D5 D(5,1,2,9) -101.3591 -DE/DX = -0.0005 ! ! D6 D(5,1,2,16) 162.1991 -DE/DX = 0.0002 ! ! D7 D(2,1,4,3) 1.859 -DE/DX = -0.0002 ! ! D8 D(2,1,4,6) -170.1351 -DE/DX = -0.0004 ! ! D9 D(5,1,4,3) 173.8352 -DE/DX = -0.0001 ! ! D10 D(5,1,4,6) 1.8411 -DE/DX = -0.0003 ! ! D11 D(1,2,9,10) -61.6685 -DE/DX = 0.0002 ! ! D12 D(1,2,9,11) 72.6652 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) 176.3162 -DE/DX = 0.0001 ! ! D14 D(8,2,9,11) -49.3501 -DE/DX = -0.0001 ! ! D15 D(16,2,9,10) 58.7851 -DE/DX = 0.0001 ! ! D16 D(16,2,9,11) -166.8812 -DE/DX = -0.0001 ! ! D17 D(1,2,16,12) 26.4063 -DE/DX = -0.0003 ! ! D18 D(1,2,16,17) -152.5573 -DE/DX = -0.0002 ! ! D19 D(8,2,16,12) -176.4849 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) 4.5514 -DE/DX = 0.0001 ! ! D21 D(9,2,16,12) -71.1248 -DE/DX = 0.0003 ! ! D22 D(9,2,16,17) 109.9116 -DE/DX = 0.0004 ! ! D23 D(7,3,4,1) -166.5152 -DE/DX = -0.0004 ! ! D24 D(7,3,4,6) 5.2623 -DE/DX = -0.0001 ! ! D25 D(10,3,4,1) -64.3767 -DE/DX = -0.0012 ! ! D26 D(10,3,4,6) 107.4008 -DE/DX = -0.001 ! ! D27 D(12,3,4,1) 21.0907 -DE/DX = 0.0001 ! ! D28 D(12,3,4,6) -167.1318 -DE/DX = 0.0004 ! ! D29 D(4,3,10,9) 53.0491 -DE/DX = -0.0002 ! ! D30 D(7,3,10,9) 175.2288 -DE/DX = -0.0001 ! ! D31 D(12,3,10,9) -68.5131 -DE/DX = 0.0003 ! ! D32 D(4,3,12,13) 160.429 -DE/DX = -0.0003 ! ! D33 D(4,3,12,16) -19.056 -DE/DX = -0.0001 ! ! D34 D(7,3,12,13) -12.2977 -DE/DX = 0.0002 ! ! D35 D(7,3,12,16) 168.2173 -DE/DX = 0.0003 ! ! D36 D(10,3,12,13) -110.0607 -DE/DX = 0.0011 ! ! D37 D(10,3,12,16) 70.4543 -DE/DX = 0.0012 ! ! D38 D(2,9,10,3) 5.265 -DE/DX = -0.0002 ! ! D39 D(11,9,10,3) -111.7552 -DE/DX = 0.0005 ! ! D40 D(3,12,13,14) 1.1554 -DE/DX = 0.0001 ! ! D41 D(3,12,13,15) -179.1186 -DE/DX = 0.0001 ! ! D42 D(16,12,13,14) -179.399 -DE/DX = -0.0001 ! ! D43 D(16,12,13,15) 0.3271 -DE/DX = -0.0001 ! ! D44 D(3,12,16,2) -4.3228 -DE/DX = 0.0002 ! ! D45 D(3,12,16,17) 174.61 -DE/DX = 0.0001 ! ! D46 D(13,12,16,2) 176.2086 -DE/DX = 0.0004 ! ! D47 D(13,12,16,17) -4.8585 -DE/DX = 0.0003 ! ! D48 D(2,16,17,18) 178.611 -DE/DX = 0.0 ! ! D49 D(2,16,17,19) -0.6283 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) -0.2651 -DE/DX = 0.0 ! ! D51 D(12,16,17,19) -179.5044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611687 -0.133236 1.738691 2 6 0 -0.194430 0.938508 0.976201 3 6 0 0.792243 -1.600463 0.439410 4 6 0 -0.117587 -1.443127 1.448057 5 1 0 -1.411286 -0.023360 2.473515 6 1 0 -0.571211 -2.298526 1.943596 7 1 0 1.030463 -2.587568 0.040268 8 1 0 -0.599720 1.938355 1.172718 9 16 0 -1.296808 0.329669 -0.827705 10 8 0 -0.654742 -0.946120 -1.083110 11 8 0 -2.665811 0.598302 -0.508743 12 6 0 1.616677 -0.470566 -0.045692 13 6 0 2.746715 -0.696796 -0.732550 14 1 0 3.102458 -1.686659 -0.981418 15 1 0 3.392880 0.088649 -1.097817 16 6 0 1.118647 0.891170 0.286661 17 6 0 1.795980 2.015960 0.015034 18 1 0 2.763500 2.029579 -0.464834 19 1 0 1.437285 3.003402 0.263526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379902 0.000000 3 C 2.410789 2.776336 0.000000 4 C 1.429831 2.429144 1.367448 0.000000 5 H 1.091511 2.155894 3.388270 2.177374 0.000000 6 H 2.175340 3.399442 2.146829 1.087676 2.482523 7 H 3.406618 3.848317 1.091073 2.147006 4.296276 8 H 2.147547 1.096618 3.872793 3.426760 2.489787 9 S 2.696305 2.200000 3.113699 3.116482 3.322016 10 O 2.936869 2.829219 2.200000 2.634836 3.751457 11 O 3.131378 2.903192 4.206150 3.806566 3.294564 12 C 2.874617 2.511945 1.480433 2.486932 3.964209 13 C 4.207553 3.774174 2.451544 3.676450 5.293519 14 H 4.858703 4.646854 2.713536 4.041083 5.922585 15 H 4.912390 4.229966 3.461139 4.599043 5.987234 16 C 2.480293 1.483872 2.517560 2.885491 3.466880 17 C 3.658811 2.458958 3.777048 4.204828 4.526534 18 H 4.574405 3.466463 4.228559 4.900969 5.502480 19 H 4.026524 2.726570 4.652159 4.857197 4.707409 6 7 8 9 10 6 H 0.000000 7 H 2.504309 0.000000 8 H 4.306532 4.942055 0.000000 9 S 3.887674 3.831428 2.659980 0.000000 10 O 3.316162 2.606961 3.662238 1.450903 0.000000 11 O 4.335081 4.910562 2.981909 1.431108 2.599911 12 C 3.476429 2.198347 3.492827 3.120948 2.541994 13 C 4.553672 2.667918 4.666122 4.172861 3.428552 14 H 4.735602 2.479646 5.611341 4.841771 3.830834 15 H 5.537401 3.746784 4.951525 4.703640 4.177824 16 C 3.971802 3.488568 2.198744 2.718735 2.897727 17 C 5.285615 4.666810 2.661885 3.622033 3.998234 18 H 5.971040 4.957477 3.741811 4.416726 4.573995 19 H 5.913301 5.610195 2.471911 3.976795 4.667840 11 12 13 14 15 11 O 0.000000 12 C 4.438085 0.000000 13 C 5.569812 1.341618 0.000000 14 H 6.222331 2.135886 1.080887 0.000000 15 H 6.108559 2.138828 1.080682 1.802668 0.000000 16 C 3.878216 1.487555 2.492195 3.491237 2.780820 17 C 4.710804 2.493722 2.970155 4.050825 2.739170 18 H 5.614971 2.782374 2.739538 3.767250 2.136351 19 H 4.818330 3.492313 4.049473 5.130239 3.764756 16 17 18 19 16 C 0.000000 17 C 1.340788 0.000000 18 H 2.136881 1.080071 0.000000 19 H 2.136255 1.079561 1.799357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600264 -0.530136 1.660843 2 6 0 -0.287338 0.703569 1.127758 3 6 0 0.867746 -1.587695 0.067602 4 6 0 -0.019653 -1.710630 1.100716 5 1 0 -1.382728 -0.635115 2.414585 6 1 0 -0.393107 -2.681861 1.417388 7 1 0 1.166029 -2.451303 -0.528762 8 1 0 -0.759354 1.607567 1.530945 9 16 0 -1.396750 0.388578 -0.745738 10 8 0 -0.670090 -0.754114 -1.266640 11 8 0 -2.771391 0.478057 -0.357890 12 6 0 1.590792 -0.321430 -0.188247 13 6 0 2.712734 -0.313690 -0.923861 14 1 0 3.133006 -1.201225 -1.375491 15 1 0 3.287317 0.578007 -1.130269 16 6 0 1.003709 0.900886 0.423387 17 6 0 1.587101 2.107233 0.377640 18 1 0 2.535666 2.294233 -0.103826 19 1 0 1.164055 2.992249 0.828452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5466765 0.9403510 0.8554764 ********************************************************************** 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 -- -1.17209 -1.10735 -1.07193 -1.02167 -0.99892 Alpha occ. eigenvalues -- -0.90816 -0.85182 -0.77690 -0.74082 -0.72131 Alpha occ. eigenvalues -- -0.63856 -0.61380 -0.60426 -0.57927 -0.54270 Alpha occ. eigenvalues -- -0.53983 -0.53198 -0.52155 -0.51673 -0.49608 Alpha occ. eigenvalues -- -0.47120 -0.45874 -0.44029 -0.43373 -0.42521 Alpha occ. eigenvalues -- -0.40727 -0.38728 -0.34599 -0.31663 Alpha virt. eigenvalues -- -0.04113 -0.00783 0.01949 0.02593 0.04623 Alpha virt. eigenvalues -- 0.08059 0.10172 0.12883 0.13151 0.14544 Alpha virt. eigenvalues -- 0.15730 0.16835 0.18339 0.19051 0.19941 Alpha virt. eigenvalues -- 0.20429 0.20822 0.20969 0.21281 0.21766 Alpha virt. eigenvalues -- 0.21882 0.22132 0.23091 0.28368 0.29255 Alpha virt. eigenvalues -- 0.29899 0.30283 0.33515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.032103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960385 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282530 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848152 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831922 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851107 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826178 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.790072 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.643634 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.648982 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.984565 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330304 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840755 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841120 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.913150 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.389468 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836523 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838923 Mulliken charges: 1 1 C -0.032103 2 C -0.310125 3 C 0.039615 4 C -0.282530 5 H 0.151848 6 H 0.168078 7 H 0.148893 8 H 0.173822 9 S 1.209928 10 O -0.643634 11 O -0.648982 12 C 0.015435 13 C -0.330304 14 H 0.159245 15 H 0.158880 16 C 0.086850 17 C -0.389468 18 H 0.163477 19 H 0.161077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119745 2 C -0.136303 3 C 0.188508 4 C -0.114453 9 S 1.209928 10 O -0.643634 11 O -0.648982 12 C 0.015435 13 C -0.012179 16 C 0.086850 17 C -0.064914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6938 Y= 0.6767 Z= 0.8460 Tot= 2.9035 N-N= 3.470958676585D+02 E-N=-6.224097600463D+02 KE=-3.448393419769D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-0.611687471,-0.1332358636, 1.7386911508|C,-0.1944304017,0.9385084544,0.9762012673|C,0.7922430093, -1.6004625423,0.4394103718|C,-0.1175870582,-1.4431269295,1.4480574285| H,-1.4112864784,-0.0233602977,2.4735147615|H,-0.5712106252,-2.29852569 66,1.9435963002|H,1.0304630843,-2.5875675743,0.0402681152|H,-0.5997204 934,1.938354612,1.1727177427|S,-1.2968081679,0.3296689588,-0.827705180 1|O,-0.6547420754,-0.9461203786,-1.0831104831|O,-2.6658112494,0.598301 9802,-0.508742528|C,1.6166770042,-0.4705660545,-0.0456916567|C,2.74671 51759,-0.6967956491,-0.73254969|H,3.1024582384,-1.6866585575,-0.981417 6039|H,3.3928802227,0.0886491244,-1.0978168933|C,1.1186466637,0.891170 3722,0.2866613464|C,1.795979656,2.0159596937,0.0150336553|H,2.76349958 52,2.0295785509,-0.4648342202|H,1.4372850909,3.0034016474,0.2635260956 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0069414|RMSD=8.847e-009|RMSF =3.312e-003|Dipole=1.0723832,0.2494594,0.3044398|PG=C01 [X(C8H8O2S1)]| |@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:34:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.611687471,-0.1332358636,1.7386911508 C,0,-0.1944304017,0.9385084544,0.9762012673 C,0,0.7922430093,-1.6004625423,0.4394103718 C,0,-0.1175870582,-1.4431269295,1.4480574285 H,0,-1.4112864784,-0.0233602977,2.4735147615 H,0,-0.5712106252,-2.2985256966,1.9435963002 H,0,1.0304630843,-2.5875675743,0.0402681152 H,0,-0.5997204934,1.938354612,1.1727177427 S,0,-1.2968081679,0.3296689588,-0.8277051801 O,0,-0.6547420754,-0.9461203786,-1.0831104831 O,0,-2.6658112494,0.5983019802,-0.508742528 C,0,1.6166770042,-0.4705660545,-0.0456916567 C,0,2.7467151759,-0.6967956491,-0.73254969 H,0,3.1024582384,-1.6866585575,-0.9814176039 H,0,3.3928802227,0.0886491244,-1.0978168933 C,0,1.1186466637,0.8911703722,0.2866613464 C,0,1.795979656,2.0159596937,0.0150336553 H,0,2.7634995852,2.0295785509,-0.4648342202 H,0,1.4372850909,3.0034016474,0.2635260956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3799 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4298 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R6 R(2,16) 1.4839 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3674 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(3,12) 1.4804 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4509 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4311 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3416 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.4876 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3408 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0801 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.6513 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.0193 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.8297 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.8259 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 94.9693 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9717 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 102.3611 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 116.0658 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 93.0697 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.2787 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 92.2141 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 121.6284 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 99.179 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 116.6817 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 84.9804 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.0294 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.9305 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5373 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 99.5519 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 104.1604 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 128.8742 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 115.5163 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 120.5389 calculate D2E/DX2 analytically ! ! A24 A(3,12,16) 116.0409 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 123.4181 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 123.3339 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 123.6496 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 113.016 calculate D2E/DX2 analytically ! ! A29 A(2,16,12) 115.4224 calculate D2E/DX2 analytically ! ! A30 A(2,16,17) 120.9578 calculate D2E/DX2 analytically ! ! A31 A(12,16,17) 123.6111 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.5812 calculate D2E/DX2 analytically ! ! A33 A(16,17,19) 123.5619 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8531 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 177.7471 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 70.4375 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -26.0044 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 5.9506 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -101.3591 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 162.1991 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.859 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.1351 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 173.8352 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 1.8411 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -61.6685 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 72.6652 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) 176.3162 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) -49.3501 calculate D2E/DX2 analytically ! ! D15 D(16,2,9,10) 58.7851 calculate D2E/DX2 analytically ! ! D16 D(16,2,9,11) -166.8812 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,12) 26.4063 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -152.5573 calculate D2E/DX2 analytically ! ! D19 D(8,2,16,12) -176.4849 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,17) 4.5514 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,12) -71.1248 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 109.9116 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -166.5152 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 5.2623 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -64.3767 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) 107.4008 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 21.0907 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -167.1318 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,9) 53.0491 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) 175.2288 calculate D2E/DX2 analytically ! ! D31 D(12,3,10,9) -68.5131 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 160.429 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,16) -19.056 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -12.2977 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,16) 168.2173 calculate D2E/DX2 analytically ! ! D36 D(10,3,12,13) -110.0607 calculate D2E/DX2 analytically ! ! D37 D(10,3,12,16) 70.4543 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,3) 5.265 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,3) -111.7552 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,14) 1.1554 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) -179.1186 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,14) -179.399 calculate D2E/DX2 analytically ! ! D43 D(16,12,13,15) 0.3271 calculate D2E/DX2 analytically ! ! D44 D(3,12,16,2) -4.3228 calculate D2E/DX2 analytically ! ! D45 D(3,12,16,17) 174.61 calculate D2E/DX2 analytically ! ! D46 D(13,12,16,2) 176.2086 calculate D2E/DX2 analytically ! ! D47 D(13,12,16,17) -4.8585 calculate D2E/DX2 analytically ! ! D48 D(2,16,17,18) 178.611 calculate D2E/DX2 analytically ! ! D49 D(2,16,17,19) -0.6283 calculate D2E/DX2 analytically ! ! D50 D(12,16,17,18) -0.2651 calculate D2E/DX2 analytically ! ! D51 D(12,16,17,19) -179.5044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611687 -0.133236 1.738691 2 6 0 -0.194430 0.938508 0.976201 3 6 0 0.792243 -1.600463 0.439410 4 6 0 -0.117587 -1.443127 1.448057 5 1 0 -1.411286 -0.023360 2.473515 6 1 0 -0.571211 -2.298526 1.943596 7 1 0 1.030463 -2.587568 0.040268 8 1 0 -0.599720 1.938355 1.172718 9 16 0 -1.296808 0.329669 -0.827705 10 8 0 -0.654742 -0.946120 -1.083110 11 8 0 -2.665811 0.598302 -0.508743 12 6 0 1.616677 -0.470566 -0.045692 13 6 0 2.746715 -0.696796 -0.732550 14 1 0 3.102458 -1.686659 -0.981418 15 1 0 3.392880 0.088649 -1.097817 16 6 0 1.118647 0.891170 0.286661 17 6 0 1.795980 2.015960 0.015034 18 1 0 2.763500 2.029579 -0.464834 19 1 0 1.437285 3.003402 0.263526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379902 0.000000 3 C 2.410789 2.776336 0.000000 4 C 1.429831 2.429144 1.367448 0.000000 5 H 1.091511 2.155894 3.388270 2.177374 0.000000 6 H 2.175340 3.399442 2.146829 1.087676 2.482523 7 H 3.406618 3.848317 1.091073 2.147006 4.296276 8 H 2.147547 1.096618 3.872793 3.426760 2.489787 9 S 2.696305 2.200000 3.113699 3.116482 3.322016 10 O 2.936869 2.829219 2.200000 2.634836 3.751457 11 O 3.131378 2.903192 4.206150 3.806566 3.294564 12 C 2.874617 2.511945 1.480433 2.486932 3.964209 13 C 4.207553 3.774174 2.451544 3.676450 5.293519 14 H 4.858703 4.646854 2.713536 4.041083 5.922585 15 H 4.912390 4.229966 3.461139 4.599043 5.987234 16 C 2.480293 1.483872 2.517560 2.885491 3.466880 17 C 3.658811 2.458958 3.777048 4.204828 4.526534 18 H 4.574405 3.466463 4.228559 4.900969 5.502480 19 H 4.026524 2.726570 4.652159 4.857197 4.707409 6 7 8 9 10 6 H 0.000000 7 H 2.504309 0.000000 8 H 4.306532 4.942055 0.000000 9 S 3.887674 3.831428 2.659980 0.000000 10 O 3.316162 2.606961 3.662238 1.450903 0.000000 11 O 4.335081 4.910562 2.981909 1.431108 2.599911 12 C 3.476429 2.198347 3.492827 3.120948 2.541994 13 C 4.553672 2.667918 4.666122 4.172861 3.428552 14 H 4.735602 2.479646 5.611341 4.841771 3.830834 15 H 5.537401 3.746784 4.951525 4.703640 4.177824 16 C 3.971802 3.488568 2.198744 2.718735 2.897727 17 C 5.285615 4.666810 2.661885 3.622033 3.998234 18 H 5.971040 4.957477 3.741811 4.416726 4.573995 19 H 5.913301 5.610195 2.471911 3.976795 4.667840 11 12 13 14 15 11 O 0.000000 12 C 4.438085 0.000000 13 C 5.569812 1.341618 0.000000 14 H 6.222331 2.135886 1.080887 0.000000 15 H 6.108559 2.138828 1.080682 1.802668 0.000000 16 C 3.878216 1.487555 2.492195 3.491237 2.780820 17 C 4.710804 2.493722 2.970155 4.050825 2.739170 18 H 5.614971 2.782374 2.739538 3.767250 2.136351 19 H 4.818330 3.492313 4.049473 5.130239 3.764756 16 17 18 19 16 C 0.000000 17 C 1.340788 0.000000 18 H 2.136881 1.080071 0.000000 19 H 2.136255 1.079561 1.799357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600264 -0.530136 1.660843 2 6 0 -0.287338 0.703569 1.127758 3 6 0 0.867746 -1.587695 0.067602 4 6 0 -0.019653 -1.710630 1.100716 5 1 0 -1.382728 -0.635115 2.414585 6 1 0 -0.393107 -2.681861 1.417388 7 1 0 1.166029 -2.451303 -0.528762 8 1 0 -0.759354 1.607567 1.530945 9 16 0 -1.396750 0.388578 -0.745738 10 8 0 -0.670090 -0.754114 -1.266640 11 8 0 -2.771391 0.478057 -0.357890 12 6 0 1.590792 -0.321430 -0.188247 13 6 0 2.712734 -0.313690 -0.923861 14 1 0 3.133006 -1.201225 -1.375491 15 1 0 3.287317 0.578007 -1.130269 16 6 0 1.003709 0.900886 0.423387 17 6 0 1.587101 2.107233 0.377640 18 1 0 2.535666 2.294233 -0.103826 19 1 0 1.164055 2.992249 0.828452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5466765 0.9403510 0.8554764 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 347.0958676585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_frozents_min_pm6.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) = 0.694144906447E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 1.0002 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=2.62D-01 Max=4.29D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.04D-02 Max=8.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.59D-02 Max=2.97D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.48D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.62D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.48D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.64D-05 Max=2.98D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.00D-05 Max=7.47D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.25D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=5.95D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.19D-07 Max=8.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.86D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.88D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 104.64 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 -- -1.17209 -1.10735 -1.07193 -1.02167 -0.99892 Alpha occ. eigenvalues -- -0.90816 -0.85182 -0.77690 -0.74082 -0.72131 Alpha occ. eigenvalues -- -0.63856 -0.61380 -0.60426 -0.57927 -0.54270 Alpha occ. eigenvalues -- -0.53983 -0.53198 -0.52155 -0.51673 -0.49608 Alpha occ. eigenvalues -- -0.47120 -0.45874 -0.44029 -0.43373 -0.42521 Alpha occ. eigenvalues -- -0.40727 -0.38728 -0.34599 -0.31663 Alpha virt. eigenvalues -- -0.04113 -0.00783 0.01949 0.02593 0.04623 Alpha virt. eigenvalues -- 0.08059 0.10172 0.12883 0.13151 0.14544 Alpha virt. eigenvalues -- 0.15730 0.16835 0.18339 0.19051 0.19941 Alpha virt. eigenvalues -- 0.20429 0.20822 0.20969 0.21281 0.21766 Alpha virt. eigenvalues -- 0.21882 0.22132 0.23091 0.28368 0.29255 Alpha virt. eigenvalues -- 0.29899 0.30283 0.33515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.032103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960385 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282530 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848152 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831922 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851107 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826178 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.790072 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.643634 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.648982 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.984565 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330304 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840755 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841120 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.913150 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.389468 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836523 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838923 Mulliken charges: 1 1 C -0.032103 2 C -0.310125 3 C 0.039615 4 C -0.282530 5 H 0.151848 6 H 0.168078 7 H 0.148893 8 H 0.173822 9 S 1.209928 10 O -0.643634 11 O -0.648982 12 C 0.015435 13 C -0.330304 14 H 0.159245 15 H 0.158880 16 C 0.086850 17 C -0.389468 18 H 0.163477 19 H 0.161077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119745 2 C -0.136303 3 C 0.188508 4 C -0.114453 9 S 1.209928 10 O -0.643634 11 O -0.648982 12 C 0.015435 13 C -0.012179 16 C 0.086850 17 C -0.064914 APT charges: 1 1 C 0.192928 2 C -0.497846 3 C 0.165651 4 C -0.610722 5 H 0.172506 6 H 0.210084 7 H 0.157457 8 H 0.193771 9 S 1.245020 10 O -0.509899 11 O -0.762470 12 C -0.012577 13 C -0.401166 14 H 0.220802 15 H 0.166010 16 C 0.174979 17 C -0.490117 18 H 0.169237 19 H 0.216368 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.365434 2 C -0.304075 3 C 0.323108 4 C -0.400638 9 S 1.245020 10 O -0.509899 11 O -0.762470 12 C -0.012577 13 C -0.014355 16 C 0.174979 17 C -0.104511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6938 Y= 0.6767 Z= 0.8460 Tot= 2.9035 N-N= 3.470958676585D+02 E-N=-6.224097600970D+02 KE=-3.448393419063D+01 Exact polarizability: 120.428 -13.284 116.669 -26.338 2.603 76.830 Approx polarizability: 94.117 -13.575 93.692 -28.707 3.163 65.274 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 --- -206.7496 -43.2754 -36.2620 -8.1969 -0.0049 0.0146 Low frequencies --- 0.0556 50.5564 87.1533 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 43.8269600 45.3755385 28.5631779 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 -- -206.7451 49.1438 86.9301 Red. masses -- 6.2844 3.8528 7.9481 Frc consts -- 0.1583 0.0055 0.0354 IR Inten -- 17.9224 0.1097 8.0899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.03 -0.04 -0.01 0.06 -0.15 0.07 2 6 0.13 -0.02 0.21 0.04 -0.03 0.02 -0.03 -0.12 0.08 3 6 0.30 -0.11 0.29 -0.02 -0.01 -0.08 0.03 -0.02 -0.04 4 6 0.06 -0.05 0.01 -0.02 -0.04 -0.09 0.10 -0.10 0.02 5 1 -0.14 -0.07 -0.14 0.06 -0.05 0.01 0.11 -0.21 0.11 6 1 -0.07 -0.02 -0.04 -0.07 -0.04 -0.15 0.19 -0.14 0.02 7 1 0.48 -0.15 0.43 -0.06 0.02 -0.14 0.04 0.01 -0.09 8 1 0.08 0.00 0.11 0.06 -0.04 0.07 -0.07 -0.16 0.13 9 16 -0.08 0.00 -0.08 -0.04 0.05 0.04 0.10 -0.02 0.01 10 8 -0.20 0.11 -0.24 -0.01 0.10 -0.04 -0.10 -0.21 0.15 11 8 -0.04 0.08 -0.01 -0.03 -0.03 0.09 0.10 0.45 -0.15 12 6 0.06 -0.04 0.07 0.05 -0.03 0.04 -0.03 0.02 -0.01 13 6 -0.01 0.03 -0.04 0.20 -0.07 0.26 -0.02 0.09 0.00 14 1 0.05 0.03 0.01 0.25 -0.09 0.33 0.02 0.12 -0.02 15 1 -0.14 0.07 -0.19 0.28 -0.10 0.38 -0.06 0.12 0.03 16 6 0.03 -0.03 0.04 -0.01 -0.01 -0.06 -0.10 -0.02 0.00 17 6 -0.02 -0.01 -0.04 -0.12 0.04 -0.24 -0.25 0.05 -0.12 18 1 -0.05 0.00 -0.11 -0.17 0.06 -0.33 -0.32 0.14 -0.22 19 1 -0.02 -0.01 -0.05 -0.17 0.05 -0.32 -0.31 0.02 -0.13 4 5 6 A A A Frequencies -- 125.6953 172.3587 222.6966 Red. masses -- 6.3531 11.6908 5.7324 Frc consts -- 0.0591 0.2046 0.1675 IR Inten -- 2.8925 6.5618 7.0537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.10 -0.19 0.03 -0.10 0.09 0.07 0.16 2 6 -0.01 -0.05 0.13 -0.06 0.04 -0.02 0.18 0.07 0.31 3 6 -0.05 -0.06 0.09 -0.06 0.02 0.03 -0.17 0.08 -0.12 4 6 -0.06 -0.05 0.08 -0.18 0.03 -0.08 -0.12 0.06 -0.10 5 1 -0.03 -0.05 0.11 -0.29 0.05 -0.21 0.17 0.04 0.23 6 1 -0.07 -0.05 0.08 -0.24 0.03 -0.14 -0.26 0.07 -0.22 7 1 -0.04 -0.07 0.11 0.01 0.02 0.07 -0.28 0.13 -0.24 8 1 0.03 -0.05 0.18 -0.11 0.03 -0.06 0.19 0.07 0.30 9 16 0.13 0.10 0.03 0.17 -0.06 -0.14 0.04 -0.13 0.02 10 8 0.25 0.21 -0.04 -0.04 -0.17 -0.19 -0.07 -0.08 -0.18 11 8 0.08 -0.14 -0.08 0.36 0.03 0.56 0.02 -0.05 -0.14 12 6 -0.08 -0.05 0.03 -0.06 0.03 0.05 -0.07 0.06 0.00 13 6 -0.20 -0.04 -0.16 -0.08 0.05 0.02 -0.05 0.02 0.04 14 1 -0.26 -0.03 -0.21 -0.08 0.06 0.00 -0.13 0.02 -0.04 15 1 -0.26 -0.03 -0.28 -0.10 0.06 0.02 0.06 -0.02 0.16 16 6 -0.06 -0.04 0.03 -0.05 0.04 0.03 0.05 0.07 0.10 17 6 -0.18 0.00 -0.19 -0.11 0.07 -0.01 0.07 0.06 -0.02 18 1 -0.25 0.02 -0.33 -0.12 0.09 -0.02 -0.03 0.04 -0.22 19 1 -0.19 0.02 -0.24 -0.15 0.06 -0.04 0.17 0.07 0.05 7 8 9 A A A Frequencies -- 248.6860 297.7942 329.3147 Red. masses -- 4.2665 16.6668 2.9856 Frc consts -- 0.1555 0.8708 0.1908 IR Inten -- 1.3590 34.0245 20.7588 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.18 0.06 -0.05 0.03 0.01 -0.02 0.04 2 6 -0.06 -0.03 -0.02 0.09 -0.02 0.14 -0.02 -0.01 0.05 3 6 -0.08 0.00 -0.04 -0.01 -0.01 -0.02 -0.04 -0.04 -0.02 4 6 0.19 0.00 0.19 0.05 -0.06 0.00 0.00 -0.02 0.03 5 1 0.33 0.00 0.33 0.01 -0.09 -0.02 0.02 -0.04 0.05 6 1 0.36 0.00 0.38 0.01 -0.06 -0.05 0.02 -0.02 0.06 7 1 -0.22 0.01 -0.12 -0.06 0.03 -0.11 -0.06 -0.02 -0.04 8 1 -0.14 -0.04 -0.10 0.12 -0.06 0.23 -0.03 -0.01 0.03 9 16 -0.01 0.03 -0.11 0.12 0.39 -0.21 -0.05 -0.01 -0.08 10 8 -0.02 0.07 -0.18 -0.46 -0.28 0.28 0.08 0.02 0.05 11 8 0.03 0.01 0.05 0.05 -0.45 -0.07 0.00 0.03 0.04 12 6 -0.10 0.00 -0.08 -0.02 0.01 0.02 -0.05 -0.03 0.02 13 6 0.00 -0.08 0.08 -0.01 0.05 0.03 -0.02 0.23 0.07 14 1 0.01 -0.11 0.16 -0.01 0.09 -0.04 0.17 0.38 -0.03 15 1 0.08 -0.12 0.14 0.00 0.07 0.13 -0.19 0.38 0.22 16 6 -0.09 -0.01 -0.06 0.03 0.00 0.08 -0.05 -0.04 0.03 17 6 -0.04 -0.03 0.11 0.02 0.00 -0.03 0.16 -0.14 -0.12 18 1 -0.03 0.01 0.16 -0.04 0.00 -0.15 0.17 -0.40 -0.22 19 1 -0.03 -0.07 0.22 0.08 0.01 0.02 0.39 -0.01 -0.19 10 11 12 A A A Frequencies -- 335.3577 397.7600 419.1841 Red. masses -- 7.9698 2.4739 2.8861 Frc consts -- 0.5281 0.2306 0.2988 IR Inten -- 85.1139 0.1622 3.0943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.03 0.09 0.08 0.12 -0.04 0.02 0.00 2 6 -0.15 0.03 -0.16 0.02 0.01 -0.06 0.04 0.03 0.13 3 6 0.02 -0.05 0.04 -0.01 -0.06 0.03 0.06 -0.02 0.04 4 6 0.01 0.03 0.04 -0.13 0.05 -0.05 -0.05 0.02 -0.07 5 1 -0.02 0.05 0.01 0.29 0.16 0.33 -0.02 -0.02 0.00 6 1 0.08 0.03 0.16 -0.37 0.09 -0.19 -0.08 0.03 -0.09 7 1 0.10 -0.10 0.15 -0.08 -0.10 0.05 0.23 -0.09 0.22 8 1 -0.10 0.05 -0.11 0.09 0.06 -0.09 0.12 0.03 0.21 9 16 0.18 0.03 0.27 0.00 0.01 -0.02 0.01 0.00 -0.01 10 8 -0.22 -0.02 -0.24 0.00 0.00 0.01 0.06 0.00 0.09 11 8 0.04 -0.08 -0.11 0.00 0.00 0.00 0.02 -0.01 0.00 12 6 -0.09 -0.03 -0.08 0.09 -0.11 0.00 -0.12 0.04 -0.21 13 6 0.01 0.17 0.08 0.06 0.10 -0.04 0.05 -0.03 0.04 14 1 0.29 0.27 0.16 0.25 0.22 -0.08 0.28 -0.12 0.43 15 1 -0.16 0.31 0.16 -0.15 0.25 -0.03 -0.04 -0.02 -0.14 16 6 -0.11 -0.02 -0.12 0.03 -0.10 -0.07 -0.13 0.02 -0.18 17 6 0.09 -0.12 -0.05 -0.11 -0.04 0.06 0.00 -0.03 0.06 18 1 0.16 -0.29 0.01 -0.06 0.15 0.25 -0.12 0.02 -0.15 19 1 0.23 -0.04 -0.07 -0.34 -0.13 0.04 0.23 -0.14 0.49 13 14 15 A A A Frequencies -- 446.6544 483.0494 547.5702 Red. masses -- 2.5506 4.2504 3.4198 Frc consts -- 0.2998 0.5843 0.6041 IR Inten -- 6.9550 1.3798 1.0755 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 0.04 0.09 0.00 -0.17 0.09 0.12 -0.10 2 6 -0.08 -0.01 -0.08 0.19 0.02 -0.08 -0.07 0.20 0.09 3 6 0.08 -0.02 0.04 -0.08 -0.19 0.02 0.11 -0.16 -0.11 4 6 -0.07 -0.09 -0.11 -0.02 -0.17 0.07 0.11 0.10 -0.12 5 1 0.40 -0.03 0.29 -0.02 0.14 -0.25 0.13 -0.05 -0.07 6 1 -0.28 -0.07 -0.31 -0.01 -0.09 0.27 0.06 0.16 0.04 7 1 0.19 0.04 0.01 -0.02 -0.15 0.02 0.22 -0.19 0.01 8 1 -0.14 -0.08 0.01 0.17 -0.01 -0.01 -0.07 0.19 0.07 9 16 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 10 8 0.00 0.00 0.01 0.02 0.01 0.01 0.02 0.01 0.04 11 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 12 6 -0.03 0.06 0.12 -0.17 -0.09 0.01 -0.09 -0.06 0.02 13 6 -0.10 -0.05 0.04 -0.13 0.07 0.11 -0.08 -0.04 0.05 14 1 -0.11 -0.16 0.24 0.06 0.20 0.05 -0.32 0.02 -0.31 15 1 -0.14 -0.09 -0.26 -0.26 0.20 0.28 0.16 -0.12 0.42 16 6 -0.08 0.12 -0.04 0.13 0.10 -0.08 -0.07 -0.05 0.07 17 6 0.09 0.05 -0.01 0.02 0.18 0.04 -0.07 -0.07 0.02 18 1 0.22 -0.16 0.16 -0.04 0.44 0.04 0.05 -0.13 0.24 19 1 0.14 0.16 -0.19 -0.13 0.04 0.21 -0.21 0.00 -0.24 16 17 18 A A A Frequencies -- 593.3609 603.7620 715.1976 Red. masses -- 1.2712 1.2263 3.0361 Frc consts -- 0.2637 0.2634 0.9150 IR Inten -- 8.9138 1.4741 8.0648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.04 0.02 0.00 0.00 0.01 -0.06 2 6 0.00 0.05 0.04 -0.05 0.02 -0.06 0.02 0.05 0.07 3 6 -0.02 -0.02 -0.06 0.03 -0.03 -0.01 -0.02 0.02 0.01 4 6 0.06 0.02 0.00 0.01 0.02 -0.02 0.04 -0.04 0.05 5 1 -0.08 -0.03 -0.14 0.07 0.01 0.03 -0.12 -0.02 -0.19 6 1 0.04 0.04 0.03 -0.07 0.03 -0.06 -0.08 -0.02 -0.03 7 1 -0.19 0.03 -0.23 0.00 -0.01 -0.04 -0.36 0.15 -0.35 8 1 -0.02 0.05 0.01 -0.12 0.03 -0.15 0.12 0.02 0.23 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.03 -0.03 0.07 0.01 -0.01 0.05 0.15 -0.04 0.21 13 6 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.01 -0.03 14 1 0.32 -0.10 0.51 -0.04 0.00 -0.02 -0.25 0.08 -0.40 15 1 -0.40 0.11 -0.55 -0.02 -0.01 0.00 0.10 -0.02 0.12 16 6 0.00 -0.02 0.03 0.02 -0.02 0.07 -0.17 0.04 -0.26 17 6 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.03 18 1 0.00 -0.02 0.05 -0.35 0.13 -0.62 0.00 -0.05 0.02 19 1 -0.06 -0.01 -0.05 0.31 -0.13 0.54 0.18 -0.10 0.33 19 20 21 A A A Frequencies -- 799.7567 821.4803 839.4443 Red. masses -- 1.2476 5.4102 3.1967 Frc consts -- 0.4702 2.1511 1.3272 IR Inten -- 90.1888 1.8568 0.8637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.04 -0.22 -0.04 0.25 0.04 0.02 -0.02 2 6 0.01 0.00 -0.01 0.05 -0.21 -0.02 0.15 -0.06 -0.09 3 6 -0.03 0.02 -0.05 0.09 -0.12 -0.15 0.04 0.18 0.03 4 6 -0.05 0.02 -0.04 0.11 0.28 -0.10 0.05 0.05 -0.01 5 1 0.32 0.05 0.33 -0.32 -0.18 0.08 -0.08 0.14 -0.14 6 1 0.48 -0.03 0.41 0.15 0.20 -0.20 -0.04 0.00 -0.27 7 1 0.32 -0.07 0.27 0.06 -0.21 -0.02 0.14 0.24 -0.02 8 1 0.26 0.00 0.30 0.00 -0.12 -0.26 0.31 0.03 -0.09 9 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 -0.03 -0.02 0.00 0.01 0.02 0.01 0.00 0.00 11 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.00 0.07 -0.03 -0.09 0.12 -0.10 0.10 0.07 13 6 -0.01 0.00 0.00 -0.12 -0.04 0.06 -0.15 0.05 0.11 14 1 -0.02 0.00 0.01 -0.04 0.07 -0.06 -0.39 -0.14 0.23 15 1 -0.07 0.02 -0.10 -0.27 0.09 0.14 0.01 -0.10 -0.01 16 6 0.00 -0.01 -0.02 0.04 0.08 -0.14 0.03 -0.15 -0.05 17 6 0.00 -0.01 0.00 0.09 0.11 -0.02 -0.03 -0.18 -0.03 18 1 -0.04 0.03 -0.05 0.11 0.28 0.10 -0.06 0.08 0.06 19 1 0.01 -0.04 0.06 0.02 0.03 0.11 -0.33 -0.36 0.09 22 23 24 A A A Frequencies -- 907.8741 927.2930 946.8388 Red. masses -- 2.4966 1.5205 1.6039 Frc consts -- 1.2124 0.7703 0.8472 IR Inten -- 45.7361 2.6016 3.7694 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.11 0.00 -0.07 0.00 -0.03 -0.02 2 6 0.04 -0.01 0.03 -0.02 0.00 -0.03 -0.08 0.06 0.05 3 6 -0.02 0.01 0.00 0.08 -0.03 0.06 -0.02 0.11 0.01 4 6 -0.08 -0.04 -0.08 0.03 0.01 0.01 0.03 -0.03 0.01 5 1 -0.01 0.03 -0.01 0.42 0.05 0.48 0.09 -0.17 0.05 6 1 0.42 -0.06 0.41 -0.03 0.01 -0.06 0.01 -0.08 -0.20 7 1 0.04 0.06 -0.04 -0.45 0.13 -0.43 0.16 0.09 0.11 8 1 -0.41 0.03 -0.59 0.23 0.01 0.25 -0.20 0.00 0.00 9 16 -0.01 -0.06 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 10 8 -0.11 0.16 0.10 -0.03 0.05 0.03 -0.01 0.02 0.01 11 8 0.15 -0.03 -0.04 0.05 -0.01 -0.01 0.02 0.00 0.00 12 6 0.02 0.02 0.02 -0.03 0.01 -0.03 -0.01 -0.03 0.01 13 6 0.01 0.03 0.00 -0.01 0.01 0.01 -0.02 -0.10 -0.01 14 1 -0.08 -0.05 0.04 -0.02 -0.02 0.05 0.33 0.19 -0.17 15 1 0.08 -0.05 -0.08 0.04 -0.02 0.06 -0.33 0.20 0.25 16 6 -0.01 -0.01 -0.02 0.03 0.00 0.02 0.03 0.00 -0.02 17 6 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.09 -0.02 -0.05 18 1 0.02 0.00 0.05 -0.01 0.09 -0.03 0.02 0.46 0.09 19 1 -0.02 -0.05 0.04 -0.05 -0.01 -0.02 -0.30 -0.25 0.11 25 26 27 A A A Frequencies -- 948.3088 971.3326 995.4626 Red. masses -- 1.6492 1.8777 1.5337 Frc consts -- 0.8738 1.0438 0.8955 IR Inten -- 5.3247 37.4258 6.0096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.03 0.01 0.03 0.09 0.00 0.09 2 6 -0.06 0.04 0.06 0.04 0.00 0.01 -0.09 0.00 -0.08 3 6 0.01 -0.08 0.00 0.11 0.03 0.09 0.02 -0.01 0.02 4 6 -0.03 -0.03 -0.01 -0.10 0.00 -0.10 -0.05 0.02 -0.04 5 1 -0.03 -0.10 0.02 -0.09 0.01 -0.09 -0.37 -0.08 -0.39 6 1 0.04 -0.01 0.16 0.47 -0.06 0.34 0.14 0.01 0.16 7 1 -0.10 -0.05 -0.09 -0.35 0.22 -0.42 -0.09 0.01 -0.06 8 1 -0.20 0.02 -0.09 -0.13 0.02 -0.23 0.38 -0.06 0.62 9 16 0.01 0.02 0.00 0.02 0.03 0.01 -0.01 -0.02 -0.01 10 8 0.03 -0.05 -0.03 0.05 -0.07 -0.03 -0.03 0.04 0.02 11 8 -0.05 0.01 0.02 -0.09 0.01 0.02 0.05 -0.01 -0.01 12 6 0.01 0.03 -0.01 -0.03 0.00 -0.02 0.00 0.00 -0.01 13 6 0.03 0.10 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 14 1 -0.32 -0.18 0.16 0.19 0.10 -0.07 0.02 0.00 0.00 15 1 0.34 -0.20 -0.25 -0.16 0.11 0.24 0.00 0.00 0.01 16 6 0.02 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 0.02 17 6 0.10 -0.02 -0.06 -0.02 -0.01 0.00 0.04 -0.01 0.01 18 1 0.04 0.50 0.12 0.01 -0.09 0.03 -0.06 0.16 -0.11 19 1 -0.32 -0.27 0.13 0.03 0.02 -0.01 -0.12 -0.03 -0.07 28 29 30 A A A Frequencies -- 1028.4749 1038.3782 1124.7612 Red. masses -- 1.3872 1.3590 1.6554 Frc consts -- 0.8645 0.8634 1.2339 IR Inten -- 29.3218 139.0350 9.5103 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.08 -0.05 -0.11 2 6 -0.02 0.00 -0.01 0.01 0.00 0.01 0.05 -0.07 0.00 3 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.04 0.04 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.15 -0.01 5 1 -0.03 -0.01 -0.04 0.01 0.01 0.02 0.14 -0.16 -0.05 6 1 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.14 0.25 0.20 7 1 -0.03 0.00 -0.01 -0.04 0.01 -0.03 -0.40 -0.26 0.28 8 1 0.08 -0.01 0.11 -0.04 0.00 -0.06 -0.46 -0.44 0.23 9 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.02 0.00 -0.03 -0.03 0.01 -0.04 0.00 -0.02 0.00 13 6 0.04 -0.01 0.06 0.08 -0.03 0.13 0.00 0.01 0.00 14 1 -0.14 0.05 -0.23 -0.34 0.11 -0.52 -0.03 -0.02 0.01 15 1 -0.16 0.05 -0.23 -0.35 0.11 -0.51 0.01 0.00 0.00 16 6 0.03 -0.01 0.05 -0.01 0.00 -0.02 -0.03 0.02 0.02 17 6 -0.07 0.03 -0.13 0.03 -0.01 0.06 0.01 -0.02 -0.01 18 1 0.30 -0.11 0.54 -0.13 0.05 -0.24 0.01 0.03 0.01 19 1 0.30 -0.13 0.54 -0.14 0.06 -0.25 -0.07 -0.06 0.02 31 32 33 A A A Frequencies -- 1151.8495 1178.6216 1185.2152 Red. masses -- 1.4429 15.1767 1.0793 Frc consts -- 1.1279 12.4216 0.8933 IR Inten -- 13.9572 203.4171 4.5558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.02 -0.01 0.00 0.00 0.01 2 6 0.04 -0.05 -0.01 -0.01 -0.01 -0.02 0.01 0.02 0.00 3 6 0.02 -0.07 -0.05 -0.04 0.03 -0.01 0.02 0.00 -0.01 4 6 0.00 -0.01 0.02 0.03 0.00 -0.01 0.00 -0.01 0.00 5 1 -0.07 0.58 0.03 -0.02 0.25 0.00 -0.09 0.64 0.01 6 1 -0.33 0.22 0.32 0.10 -0.07 -0.13 0.39 -0.30 -0.43 7 1 0.28 0.17 -0.24 -0.05 -0.07 0.12 -0.17 -0.17 0.13 8 1 -0.13 -0.18 0.12 -0.10 -0.20 0.32 -0.18 -0.13 0.13 9 16 0.00 0.00 0.00 0.39 -0.18 -0.15 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 -0.19 0.32 0.16 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 -0.57 0.04 0.16 0.02 0.00 0.00 12 6 0.01 0.10 0.01 0.00 -0.03 0.00 0.00 -0.05 0.00 13 6 0.02 -0.05 -0.02 0.00 0.01 0.01 0.00 0.01 0.00 14 1 0.19 0.10 -0.11 -0.04 -0.02 0.01 -0.03 -0.02 0.02 15 1 -0.07 0.05 0.05 0.01 -0.01 -0.05 0.03 -0.02 -0.03 16 6 -0.07 0.03 0.05 0.00 0.00 0.00 -0.03 0.02 0.02 17 6 0.03 -0.04 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 0.10 0.03 0.00 -0.03 -0.01 0.00 0.04 0.01 19 1 -0.16 -0.15 0.05 0.00 0.00 0.02 -0.03 -0.02 0.01 34 35 36 A A A Frequencies -- 1249.5289 1306.9306 1328.2653 Red. masses -- 1.3783 1.3124 1.2227 Frc consts -- 1.2679 1.3208 1.2710 IR Inten -- 0.7088 11.4137 24.4922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.05 -0.01 -0.03 0.01 0.03 2 6 0.03 -0.02 -0.01 -0.07 -0.02 0.05 -0.02 0.03 0.00 3 6 0.01 -0.03 -0.02 0.04 0.08 -0.02 0.01 -0.01 -0.02 4 6 0.00 -0.01 -0.01 0.03 -0.03 -0.04 0.01 -0.04 -0.01 5 1 0.02 -0.05 -0.01 -0.06 0.42 -0.01 -0.03 0.01 0.02 6 1 0.01 -0.02 -0.02 -0.25 0.19 0.29 -0.05 0.00 0.05 7 1 -0.42 -0.40 0.32 -0.12 -0.09 0.12 -0.13 -0.15 0.10 8 1 0.46 0.36 -0.34 0.10 0.12 -0.09 -0.11 -0.06 0.09 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.10 0.01 0.01 -0.05 -0.02 0.03 0.07 -0.01 13 6 0.01 -0.03 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 14 1 0.12 0.06 -0.06 -0.29 -0.21 0.15 -0.29 -0.23 0.15 15 1 -0.06 0.04 0.05 -0.20 0.17 0.16 -0.31 0.28 0.26 16 6 -0.10 0.04 0.06 0.03 -0.04 -0.03 0.07 0.00 -0.04 17 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.01 0.03 0.00 18 1 0.00 0.12 0.03 -0.02 0.33 0.09 0.05 -0.52 -0.15 19 1 -0.11 -0.10 0.03 0.33 0.22 -0.13 -0.36 -0.23 0.15 37 38 39 A A A Frequencies -- 1345.4892 1373.7428 1417.8810 Red. masses -- 1.3924 2.2208 4.3455 Frc consts -- 1.4852 2.4693 5.1472 IR Inten -- 5.7407 19.5427 35.4991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 -0.04 0.04 0.04 -0.14 0.19 0.13 2 6 0.07 0.01 -0.04 -0.01 0.05 0.00 0.16 0.06 -0.14 3 6 -0.03 -0.07 0.01 0.02 -0.04 -0.04 0.09 0.17 -0.07 4 6 -0.03 0.02 0.04 0.01 -0.07 -0.01 0.09 -0.24 -0.09 5 1 0.04 -0.30 0.00 -0.03 -0.05 0.03 -0.03 -0.41 0.10 6 1 0.17 -0.14 -0.20 -0.02 -0.04 0.02 -0.27 0.08 0.33 7 1 0.12 0.07 -0.10 -0.30 -0.31 0.22 -0.22 -0.20 0.22 8 1 -0.10 -0.12 0.08 -0.32 -0.22 0.23 -0.20 -0.23 0.25 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.06 -0.02 0.00 0.21 0.04 -0.01 -0.18 -0.02 13 6 0.05 -0.01 -0.04 -0.06 -0.03 0.03 -0.01 0.02 0.01 14 1 -0.31 -0.27 0.15 0.31 0.26 -0.14 -0.03 -0.02 0.02 15 1 -0.31 0.30 0.26 0.08 -0.12 -0.08 0.07 -0.08 -0.07 16 6 -0.06 -0.01 0.03 0.13 -0.10 -0.10 -0.14 0.07 0.10 17 6 -0.01 -0.05 0.00 -0.06 -0.06 0.02 0.01 -0.02 -0.01 18 1 -0.05 0.38 0.12 -0.05 0.19 0.07 -0.02 0.12 0.04 19 1 0.27 0.15 -0.12 0.36 0.20 -0.15 -0.03 -0.03 0.02 40 41 42 A A A Frequencies -- 1553.2903 1656.9034 1757.9113 Red. masses -- 9.8321 9.1133 9.8459 Frc consts -- 13.9766 14.7408 17.9267 IR Inten -- 131.9709 43.2327 0.6086 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 -0.11 -0.09 -0.30 0.13 0.00 -0.03 0.00 2 6 -0.20 -0.44 0.14 0.12 0.27 -0.13 -0.01 0.02 0.00 3 6 -0.26 -0.05 0.21 -0.35 -0.11 0.35 -0.04 -0.04 0.02 4 6 0.23 -0.11 -0.26 0.32 0.04 -0.37 -0.01 0.00 0.01 5 1 0.13 0.13 -0.08 -0.12 0.28 0.08 -0.01 0.00 0.01 6 1 0.23 -0.03 -0.17 -0.05 0.27 0.12 0.00 -0.02 0.02 7 1 -0.08 0.08 0.11 -0.01 0.20 0.06 0.11 0.06 -0.06 8 1 0.18 -0.13 0.02 -0.10 0.06 0.07 0.01 0.05 -0.01 9 16 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.04 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.03 -0.01 -0.01 0.05 0.01 0.57 -0.02 -0.38 13 6 0.01 0.00 0.00 0.06 0.01 -0.04 -0.45 0.00 0.29 14 1 0.01 0.01 0.01 0.00 -0.03 -0.01 -0.11 0.23 0.12 15 1 -0.01 0.02 0.01 0.01 0.06 0.01 -0.14 -0.25 0.05 16 6 0.03 0.01 0.00 -0.01 0.05 0.02 0.01 0.17 0.04 17 6 0.03 0.02 -0.01 -0.03 -0.07 0.00 -0.04 -0.11 0.00 18 1 0.04 0.01 -0.03 -0.05 0.02 0.02 -0.05 0.00 0.03 19 1 -0.03 -0.02 0.03 0.02 -0.02 -0.02 -0.01 -0.07 -0.01 43 44 45 A A A Frequencies -- 1766.6438 2723.7963 2726.9098 Red. masses -- 9.8455 1.0944 1.0918 Frc consts -- 18.1045 4.7838 4.7834 IR Inten -- 7.6628 33.6135 35.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.06 -0.05 0.04 0.00 0.00 0.00 -0.01 0.02 0.01 3 6 0.04 0.01 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.02 0.02 0.00 -0.02 -0.09 -0.01 0.09 6 1 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 7 1 -0.01 -0.04 -0.01 -0.04 0.12 0.08 0.00 -0.01 0.00 8 1 0.10 0.07 -0.06 -0.03 0.06 0.03 0.14 -0.28 -0.12 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.13 -0.08 0.07 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.11 0.01 -0.07 0.01 0.08 0.01 0.00 0.02 0.00 14 1 0.00 -0.08 -0.01 0.29 -0.52 -0.29 0.06 -0.11 -0.06 15 1 0.03 0.06 -0.01 -0.40 -0.55 0.16 -0.08 -0.11 0.03 16 6 0.30 0.60 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.24 -0.48 0.02 -0.01 0.01 0.01 0.06 -0.03 -0.04 18 1 -0.25 -0.04 0.13 0.12 0.03 -0.06 -0.58 -0.16 0.28 19 1 0.12 -0.23 -0.12 0.04 -0.10 -0.05 -0.21 0.53 0.24 46 47 48 A A A Frequencies -- 2733.3160 2739.3857 2743.9593 Red. masses -- 1.0734 1.0723 1.0735 Frc consts -- 4.7247 4.7408 4.7620 IR Inten -- 104.0048 72.8037 113.0584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.01 0.00 -0.01 -0.04 0.00 0.04 2 6 0.02 -0.05 -0.02 0.00 0.01 0.00 -0.02 0.03 0.02 3 6 0.00 -0.01 -0.01 0.02 -0.05 -0.04 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.02 0.00 5 1 0.35 0.05 -0.35 -0.13 -0.02 0.13 0.57 0.08 -0.56 6 1 -0.03 -0.07 0.03 -0.07 -0.18 0.06 -0.09 -0.23 0.08 7 1 -0.05 0.13 0.09 -0.26 0.74 0.52 -0.01 0.03 0.02 8 1 -0.33 0.63 0.28 0.05 -0.09 -0.04 0.23 -0.43 -0.19 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 0.01 -0.03 0.06 0.03 0.00 0.00 0.00 15 1 0.01 0.02 -0.01 0.07 0.10 -0.03 0.01 0.01 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.24 -0.06 0.12 0.02 0.01 -0.01 0.08 0.02 -0.04 19 1 -0.07 0.19 0.09 0.00 -0.01 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2764.0307 2780.1550 2788.7900 Red. masses -- 1.0756 1.0547 1.0544 Frc consts -- 4.8415 4.8032 4.8316 IR Inten -- 213.3557 228.5031 141.0415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.16 0.02 -0.16 0.00 0.00 0.00 -0.03 0.00 0.03 6 1 0.32 0.83 -0.28 0.02 0.07 -0.02 -0.02 -0.06 0.02 7 1 -0.06 0.18 0.13 -0.01 0.03 0.02 0.01 -0.03 -0.02 8 1 0.04 -0.08 -0.03 0.00 0.00 0.00 -0.02 0.04 0.02 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 14 1 0.03 -0.06 -0.03 -0.25 0.53 0.27 0.13 -0.28 -0.14 15 1 0.05 0.07 -0.02 -0.32 -0.49 0.11 0.17 0.26 -0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.00 18 1 0.03 0.01 -0.01 0.28 0.05 -0.14 0.52 0.10 -0.26 19 1 -0.01 0.02 0.01 -0.14 0.29 0.14 -0.25 0.53 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1166.851101919.220802109.63291 X 0.99851 0.02653 -0.04766 Y -0.02530 0.99934 0.02623 Z 0.04833 -0.02498 0.99852 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07423 0.04513 0.04106 Rotational constants (GHZ): 1.54668 0.94035 0.85548 1 imaginary frequencies ignored. Zero-point vibrational energy 345101.9 (Joules/Mol) 82.48134 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.71 125.07 180.85 247.99 320.41 (Kelvin) 357.80 428.46 473.81 482.50 572.29 603.11 642.64 695.00 787.83 853.71 868.68 1029.01 1150.67 1181.93 1207.77 1306.23 1334.17 1362.29 1364.40 1397.53 1432.25 1479.74 1493.99 1618.28 1657.25 1695.77 1705.26 1797.79 1880.38 1911.08 1935.86 1976.51 2040.01 2234.84 2383.91 2529.24 2541.80 3918.93 3923.41 3932.63 3941.36 3947.94 3976.82 4000.02 4012.44 Zero-point correction= 0.131442 (Hartree/Particle) Thermal correction to Energy= 0.141790 Thermal correction to Enthalpy= 0.142734 Thermal correction to Gibbs Free Energy= 0.095357 Sum of electronic and zero-point Energies= 0.138384 Sum of electronic and thermal Energies= 0.148732 Sum of electronic and thermal Enthalpies= 0.149676 Sum of electronic and thermal Free Energies= 0.102298 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.975 38.805 99.715 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.936 Vibrational 87.197 32.843 28.514 Vibration 1 0.595 1.978 4.852 Vibration 2 0.601 1.958 3.728 Vibration 3 0.611 1.927 3.011 Vibration 4 0.626 1.877 2.410 Vibration 5 0.648 1.807 1.937 Vibration 6 0.662 1.765 1.740 Vibration 7 0.691 1.678 1.429 Vibration 8 0.712 1.617 1.263 Vibration 9 0.716 1.605 1.234 Vibration 10 0.764 1.475 0.971 Vibration 11 0.782 1.429 0.895 Vibration 12 0.806 1.368 0.806 Vibration 13 0.839 1.288 0.702 Vibration 14 0.903 1.145 0.549 Vibration 15 0.951 1.046 0.461 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.137738D-43 -43.860945 -100.993559 Total V=0 0.396483D+17 16.598225 38.218825 Vib (Bot) 0.206786D-57 -57.684479 -132.823422 Vib (Bot) 1 0.420684D+01 0.623956 1.436713 Vib (Bot) 2 0.236642D+01 0.374092 0.861379 Vib (Bot) 3 0.162362D+01 0.210485 0.484660 Vib (Bot) 4 0.116832D+01 0.067561 0.155566 Vib (Bot) 5 0.887212D+00 -0.051973 -0.119672 Vib (Bot) 6 0.785299D+00 -0.104965 -0.241690 Vib (Bot) 7 0.639409D+00 -0.194221 -0.447211 Vib (Bot) 8 0.567618D+00 -0.245944 -0.566306 Vib (Bot) 9 0.555309D+00 -0.255465 -0.588230 Vib (Bot) 10 0.448834D+00 -0.347914 -0.801103 Vib (Bot) 11 0.419145D+00 -0.377636 -0.869539 Vib (Bot) 12 0.384978D+00 -0.414564 -0.954570 Vib (Bot) 13 0.345324D+00 -0.461773 -1.063272 Vib (Bot) 14 0.287266D+00 -0.541716 -1.247346 Vib (Bot) 15 0.253368D+00 -0.596249 -1.372914 Vib (Bot) 16 0.246358D+00 -0.608433 -1.400969 Vib (V=0) 0.595238D+03 2.774690 6.388961 Vib (V=0) 1 0.473645D+01 0.675453 1.555288 Vib (V=0) 2 0.291867D+01 0.465185 1.071127 Vib (V=0) 3 0.219887D+01 0.342199 0.787943 Vib (V=0) 4 0.177081D+01 0.248173 0.571439 Vib (V=0) 5 0.151840D+01 0.181387 0.417659 Vib (V=0) 6 0.143096D+01 0.155629 0.358349 Vib (V=0) 7 0.131169D+01 0.117832 0.271318 Vib (V=0) 8 0.125643D+01 0.099139 0.228276 Vib (V=0) 9 0.124724D+01 0.095950 0.220933 Vib (V=0) 10 0.117190D+01 0.068891 0.158628 Vib (V=0) 11 0.115244D+01 0.061620 0.141884 Vib (V=0) 12 0.113104D+01 0.053477 0.123135 Vib (V=0) 13 0.110766D+01 0.044406 0.102248 Vib (V=0) 14 0.107665D+01 0.032073 0.073852 Vib (V=0) 15 0.106053D+01 0.025523 0.058770 Vib (V=0) 16 0.105740D+01 0.024238 0.055811 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.778072D+06 5.891020 13.564575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017790 -0.000040926 -0.000002821 2 6 0.008649540 0.004820763 0.014180253 3 6 0.002349041 -0.001095964 0.002491782 4 6 -0.000001509 0.000025336 0.000026797 5 1 -0.000008487 0.000009781 0.000001519 6 1 0.000007000 -0.000013513 0.000006084 7 1 -0.000011351 0.000019265 0.000003750 8 1 0.000005089 -0.000010496 0.000001521 9 16 -0.008726411 -0.004812041 -0.014176307 10 8 -0.002335199 0.001081215 -0.002521776 11 8 0.000052358 0.000009162 0.000001341 12 6 -0.000004018 0.000013843 -0.000014864 13 6 -0.000002286 -0.000000619 0.000004663 14 1 -0.000000596 0.000003248 -0.000002189 15 1 0.000000743 -0.000001736 0.000002319 16 6 0.000003642 -0.000010101 -0.000002036 17 6 0.000002329 0.000006686 0.000003008 18 1 0.000000647 -0.000000353 -0.000001417 19 1 0.000001679 -0.000003551 -0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.014180253 RMS 0.003312192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015706908 RMS 0.001659183 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 --- 0.00175 0.00453 0.00960 0.01038 0.01606 Eigenvalues --- 0.01749 0.01789 0.01928 0.02034 0.02251 Eigenvalues --- 0.02453 0.02512 0.03014 0.04365 0.04415 Eigenvalues --- 0.04484 0.05313 0.05703 0.06200 0.07592 Eigenvalues --- 0.08524 0.08587 0.09816 0.10306 0.10665 Eigenvalues --- 0.10698 0.10813 0.12873 0.14756 0.15124 Eigenvalues --- 0.17150 0.25861 0.26041 0.26728 0.26842 Eigenvalues --- 0.26936 0.27592 0.27933 0.28046 0.33448 Eigenvalues --- 0.35125 0.36435 0.39101 0.44700 0.50371 Eigenvalues --- 0.54522 0.60846 0.75548 0.764271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 59.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033162 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60764 0.00000 0.00000 0.00005 0.00005 2.60769 R2 2.70199 0.00026 0.00000 -0.00009 -0.00009 2.70190 R3 2.06266 0.00001 0.00000 0.00004 0.00004 2.06270 R4 2.07231 -0.00001 0.00000 -0.00006 -0.00006 2.07225 R5 4.15740 0.01571 0.00000 0.00000 0.00000 4.15740 R6 2.80411 0.00005 0.00000 0.00002 0.00002 2.80413 R7 2.58410 0.00027 0.00000 0.00003 0.00003 2.58414 R8 2.06183 -0.00002 0.00000 -0.00009 -0.00009 2.06174 R9 4.15740 0.00482 0.00000 0.00000 0.00000 4.15740 R10 2.79761 0.00016 0.00000 0.00004 0.00004 2.79766 R11 2.05541 0.00001 0.00000 0.00003 0.00003 2.05545 R12 2.74181 -0.00041 0.00000 -0.00004 -0.00004 2.74177 R13 2.70440 -0.00005 0.00000 -0.00013 -0.00013 2.70427 R14 2.53529 0.00000 0.00000 -0.00001 -0.00001 2.53528 R15 2.81107 0.00027 0.00000 -0.00001 -0.00001 2.81106 R16 2.04258 0.00000 0.00000 -0.00001 -0.00001 2.04257 R17 2.04219 0.00000 0.00000 -0.00001 -0.00001 2.04219 R18 2.53372 0.00000 0.00000 0.00000 0.00000 2.53372 R19 2.04104 0.00000 0.00000 0.00001 0.00001 2.04104 R20 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04006 A1 2.08831 -0.00001 0.00000 0.00005 0.00005 2.08836 A2 2.11219 0.00004 0.00000 -0.00014 -0.00014 2.11204 A3 2.07397 -0.00002 0.00000 0.00008 0.00008 2.07405 A4 2.09136 0.00009 0.00000 0.00000 0.00000 2.09135 A5 1.65753 -0.00030 0.00000 0.00010 0.00010 1.65762 A6 2.09390 -0.00004 0.00000 -0.00009 -0.00009 2.09381 A7 1.78654 0.00044 0.00000 0.00001 0.00001 1.78655 A8 2.02573 0.00006 0.00000 0.00005 0.00005 2.02578 A9 1.62437 -0.00042 0.00000 0.00000 0.00000 1.62437 A10 2.11671 0.00016 0.00000 0.00001 0.00001 2.11672 A11 1.60944 0.00071 0.00000 0.00072 0.00072 1.61016 A12 2.12282 -0.00041 0.00000 -0.00004 -0.00004 2.12277 A13 1.73100 -0.00111 0.00000 -0.00027 -0.00027 1.73073 A14 2.03648 0.00019 0.00000 0.00003 0.00003 2.03651 A15 1.48319 0.00075 0.00000 -0.00047 -0.00047 1.48272 A16 2.07745 0.00026 0.00000 -0.00006 -0.00006 2.07740 A17 2.07573 -0.00005 0.00000 0.00014 0.00014 2.07587 A18 2.12123 -0.00019 0.00000 -0.00007 -0.00007 2.12115 A19 1.73751 -0.00226 0.00000 0.00014 0.00014 1.73765 A20 1.81794 0.00081 0.00000 -0.00036 -0.00036 1.81758 A21 2.24928 0.00054 0.00000 0.00046 0.00046 2.24974 A22 2.01614 0.00133 0.00000 -0.00022 -0.00022 2.01592 A23 2.10380 -0.00007 0.00000 0.00000 0.00000 2.10380 A24 2.02529 0.00015 0.00000 -0.00001 -0.00001 2.02528 A25 2.15405 -0.00008 0.00000 0.00001 0.00001 2.15406 A26 2.15258 0.00000 0.00000 0.00002 0.00002 2.15260 A27 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A28 1.97250 0.00000 0.00000 -0.00002 -0.00002 1.97248 A29 2.01450 0.00010 0.00000 -0.00003 -0.00003 2.01447 A30 2.11111 -0.00005 0.00000 0.00003 0.00003 2.11114 A31 2.15742 -0.00005 0.00000 0.00000 0.00000 2.15742 A32 2.15690 0.00000 0.00000 -0.00002 -0.00002 2.15688 A33 2.15656 0.00000 0.00000 0.00001 0.00001 2.15657 A34 1.96966 0.00000 0.00000 0.00001 0.00001 1.96967 D1 3.10227 -0.00005 0.00000 0.00005 0.00005 3.10232 D2 1.22937 -0.00041 0.00000 -0.00002 -0.00002 1.22934 D3 -0.45386 0.00027 0.00000 -0.00006 -0.00006 -0.45393 D4 0.10386 -0.00014 0.00000 0.00009 0.00009 0.10395 D5 -1.76905 -0.00050 0.00000 0.00001 0.00001 -1.76904 D6 2.83091 0.00018 0.00000 -0.00003 -0.00003 2.83088 D7 0.03245 -0.00022 0.00000 -0.00034 -0.00034 0.03211 D8 -2.96942 -0.00044 0.00000 -0.00038 -0.00038 -2.96979 D9 3.03400 -0.00013 0.00000 -0.00039 -0.00039 3.03360 D10 0.03213 -0.00035 0.00000 -0.00043 -0.00043 0.03170 D11 -1.07632 0.00020 0.00000 -0.00059 -0.00059 -1.07691 D12 1.26825 0.00003 0.00000 -0.00017 -0.00017 1.26808 D13 3.07730 0.00009 0.00000 -0.00062 -0.00062 3.07668 D14 -0.86132 -0.00008 0.00000 -0.00020 -0.00020 -0.86152 D15 1.02599 0.00006 0.00000 -0.00067 -0.00067 1.02532 D16 -2.91263 -0.00010 0.00000 -0.00025 -0.00025 -2.91288 D17 0.46088 -0.00026 0.00000 0.00038 0.00038 0.46126 D18 -2.66263 -0.00018 0.00000 0.00041 0.00041 -2.66222 D19 -3.08024 0.00005 0.00000 0.00026 0.00026 -3.07998 D20 0.07944 0.00013 0.00000 0.00029 0.00029 0.07973 D21 -1.24136 0.00034 0.00000 0.00028 0.00028 -1.24108 D22 1.91832 0.00043 0.00000 0.00031 0.00031 1.91863 D23 -2.90624 -0.00036 0.00000 0.00038 0.00038 -2.90586 D24 0.09184 -0.00012 0.00000 0.00043 0.00043 0.09228 D25 -1.12359 -0.00120 0.00000 0.00052 0.00052 -1.12307 D26 1.87450 -0.00097 0.00000 0.00057 0.00057 1.87507 D27 0.36810 0.00012 0.00000 0.00041 0.00041 0.36851 D28 -2.91700 0.00035 0.00000 0.00047 0.00047 -2.91653 D29 0.92588 -0.00022 0.00000 -0.00106 -0.00106 0.92482 D30 3.05832 -0.00007 0.00000 -0.00093 -0.00093 3.05739 D31 -1.19578 0.00025 0.00000 -0.00096 -0.00096 -1.19674 D32 2.80001 -0.00028 0.00000 -0.00021 -0.00021 2.79981 D33 -0.33259 -0.00011 0.00000 -0.00007 -0.00007 -0.33266 D34 -0.21464 0.00017 0.00000 -0.00017 -0.00017 -0.21481 D35 2.93595 0.00034 0.00000 -0.00004 -0.00004 2.93591 D36 -1.92092 0.00105 0.00000 0.00035 0.00035 -1.92057 D37 1.22966 0.00122 0.00000 0.00049 0.00049 1.23015 D38 0.09189 -0.00023 0.00000 0.00091 0.00091 0.09280 D39 -1.95050 0.00054 0.00000 0.00101 0.00101 -1.94948 D40 0.02017 0.00009 0.00000 0.00020 0.00020 0.02037 D41 -3.12621 0.00009 0.00000 0.00016 0.00016 -3.12604 D42 -3.13110 -0.00009 0.00000 0.00005 0.00005 -3.13105 D43 0.00571 -0.00009 0.00000 0.00001 0.00001 0.00572 D44 -0.07545 0.00023 0.00000 -0.00032 -0.00032 -0.07577 D45 3.04752 0.00015 0.00000 -0.00035 -0.00035 3.04717 D46 3.07542 0.00041 0.00000 -0.00018 -0.00018 3.07524 D47 -0.08480 0.00032 0.00000 -0.00021 -0.00021 -0.08501 D48 3.11735 -0.00004 0.00000 0.00001 0.00001 3.11736 D49 -0.01097 -0.00005 0.00000 -0.00002 -0.00002 -0.01099 D50 -0.00463 0.00005 0.00000 0.00004 0.00004 -0.00459 D51 -3.13294 0.00005 0.00000 0.00001 0.00001 -3.13293 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001326 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-7.626038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3799 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4298 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,9) 2.2 -DE/DX = 0.0157 ! ! R6 R(2,16) 1.4839 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3674 -DE/DX = 0.0003 ! ! R8 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(3,10) 2.2 -DE/DX = 0.0048 ! ! R10 R(3,12) 1.4804 -DE/DX = 0.0002 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4509 -DE/DX = -0.0004 ! ! R13 R(9,11) 1.4311 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3416 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4876 -DE/DX = 0.0003 ! ! R16 R(13,14) 1.0809 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3408 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.6513 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.0193 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.8297 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.8259 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 94.9693 -DE/DX = -0.0003 ! ! A6 A(1,2,16) 119.9717 -DE/DX = 0.0 ! ! A7 A(8,2,9) 102.3611 -DE/DX = 0.0004 ! ! A8 A(8,2,16) 116.0658 -DE/DX = 0.0001 ! ! A9 A(9,2,16) 93.0697 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 121.2787 -DE/DX = 0.0002 ! ! A11 A(4,3,10) 92.2141 -DE/DX = 0.0007 ! ! A12 A(4,3,12) 121.6284 -DE/DX = -0.0004 ! ! A13 A(7,3,10) 99.179 -DE/DX = -0.0011 ! ! A14 A(7,3,12) 116.6817 -DE/DX = 0.0002 ! ! A15 A(10,3,12) 84.9804 -DE/DX = 0.0007 ! ! A16 A(1,4,3) 119.0294 -DE/DX = 0.0003 ! ! A17 A(1,4,6) 118.9305 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5373 -DE/DX = -0.0002 ! ! A19 A(2,9,10) 99.5519 -DE/DX = -0.0023 ! ! A20 A(2,9,11) 104.1604 -DE/DX = 0.0008 ! ! A21 A(10,9,11) 128.8742 -DE/DX = 0.0005 ! ! A22 A(3,10,9) 115.5163 -DE/DX = 0.0013 ! ! A23 A(3,12,13) 120.5389 -DE/DX = -0.0001 ! ! A24 A(3,12,16) 116.0409 -DE/DX = 0.0002 ! ! A25 A(13,12,16) 123.4181 -DE/DX = -0.0001 ! ! A26 A(12,13,14) 123.3339 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.6496 -DE/DX = 0.0 ! ! A28 A(14,13,15) 113.016 -DE/DX = 0.0 ! ! A29 A(2,16,12) 115.4224 -DE/DX = 0.0001 ! ! A30 A(2,16,17) 120.9578 -DE/DX = -0.0001 ! ! A31 A(12,16,17) 123.6111 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.5812 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.5619 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8531 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 177.7471 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 70.4375 -DE/DX = -0.0004 ! ! D3 D(4,1,2,16) -26.0044 -DE/DX = 0.0003 ! ! D4 D(5,1,2,8) 5.9506 -DE/DX = -0.0001 ! ! D5 D(5,1,2,9) -101.3591 -DE/DX = -0.0005 ! ! D6 D(5,1,2,16) 162.1991 -DE/DX = 0.0002 ! ! D7 D(2,1,4,3) 1.859 -DE/DX = -0.0002 ! ! D8 D(2,1,4,6) -170.1351 -DE/DX = -0.0004 ! ! D9 D(5,1,4,3) 173.8352 -DE/DX = -0.0001 ! ! D10 D(5,1,4,6) 1.8411 -DE/DX = -0.0003 ! ! D11 D(1,2,9,10) -61.6685 -DE/DX = 0.0002 ! ! D12 D(1,2,9,11) 72.6652 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) 176.3162 -DE/DX = 0.0001 ! ! D14 D(8,2,9,11) -49.3501 -DE/DX = -0.0001 ! ! D15 D(16,2,9,10) 58.7851 -DE/DX = 0.0001 ! ! D16 D(16,2,9,11) -166.8812 -DE/DX = -0.0001 ! ! D17 D(1,2,16,12) 26.4063 -DE/DX = -0.0003 ! ! D18 D(1,2,16,17) -152.5573 -DE/DX = -0.0002 ! ! D19 D(8,2,16,12) -176.4849 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) 4.5514 -DE/DX = 0.0001 ! ! D21 D(9,2,16,12) -71.1248 -DE/DX = 0.0003 ! ! D22 D(9,2,16,17) 109.9116 -DE/DX = 0.0004 ! ! D23 D(7,3,4,1) -166.5152 -DE/DX = -0.0004 ! ! D24 D(7,3,4,6) 5.2623 -DE/DX = -0.0001 ! ! D25 D(10,3,4,1) -64.3767 -DE/DX = -0.0012 ! ! D26 D(10,3,4,6) 107.4008 -DE/DX = -0.001 ! ! D27 D(12,3,4,1) 21.0907 -DE/DX = 0.0001 ! ! D28 D(12,3,4,6) -167.1318 -DE/DX = 0.0004 ! ! D29 D(4,3,10,9) 53.0491 -DE/DX = -0.0002 ! ! D30 D(7,3,10,9) 175.2288 -DE/DX = -0.0001 ! ! D31 D(12,3,10,9) -68.5131 -DE/DX = 0.0003 ! ! D32 D(4,3,12,13) 160.429 -DE/DX = -0.0003 ! ! D33 D(4,3,12,16) -19.056 -DE/DX = -0.0001 ! ! D34 D(7,3,12,13) -12.2977 -DE/DX = 0.0002 ! ! D35 D(7,3,12,16) 168.2173 -DE/DX = 0.0003 ! ! D36 D(10,3,12,13) -110.0607 -DE/DX = 0.0011 ! ! D37 D(10,3,12,16) 70.4543 -DE/DX = 0.0012 ! ! D38 D(2,9,10,3) 5.265 -DE/DX = -0.0002 ! ! D39 D(11,9,10,3) -111.7552 -DE/DX = 0.0005 ! ! D40 D(3,12,13,14) 1.1554 -DE/DX = 0.0001 ! ! D41 D(3,12,13,15) -179.1186 -DE/DX = 0.0001 ! ! D42 D(16,12,13,14) -179.399 -DE/DX = -0.0001 ! ! D43 D(16,12,13,15) 0.3271 -DE/DX = -0.0001 ! ! D44 D(3,12,16,2) -4.3228 -DE/DX = 0.0002 ! ! D45 D(3,12,16,17) 174.61 -DE/DX = 0.0001 ! ! D46 D(13,12,16,2) 176.2086 -DE/DX = 0.0004 ! ! D47 D(13,12,16,17) -4.8585 -DE/DX = 0.0003 ! ! D48 D(2,16,17,18) 178.611 -DE/DX = 0.0 ! ! D49 D(2,16,17,19) -0.6283 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) -0.2651 -DE/DX = 0.0 ! ! D51 D(12,16,17,19) -179.5044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.611687471,-0.1332358636,1.7386911508|C,-0. 1944304017,0.9385084544,0.9762012673|C,0.7922430093,-1.6004625423,0.43 94103718|C,-0.1175870582,-1.4431269295,1.4480574285|H,-1.4112864784,-0 .0233602977,2.4735147615|H,-0.5712106252,-2.2985256966,1.9435963002|H, 1.0304630843,-2.5875675743,0.0402681152|H,-0.5997204934,1.938354612,1. 1727177427|S,-1.2968081679,0.3296689588,-0.8277051801|O,-0.6547420754, -0.9461203786,-1.0831104831|O,-2.6658112494,0.5983019802,-0.508742528| C,1.6166770042,-0.4705660545,-0.0456916567|C,2.7467151759,-0.696795649 1,-0.73254969|H,3.1024582384,-1.6866585575,-0.9814176039|H,3.392880222 7,0.0886491244,-1.0978168933|C,1.1186466637,0.8911703722,0.2866613464| C,1.795979656,2.0159596937,0.0150336553|H,2.7634995852,2.0295785509,-0 .4648342202|H,1.4372850909,3.0034016474,0.2635260956||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0069414|RMSD=2.641e-009|RMSF=3.312e-003|ZeroPo int=0.1314424|Thermal=0.1417903|Dipole=1.0723833,0.2494592,0.3044399|D ipoleDeriv=-0.0488967,-0.1904602,0.0462722,-0.5071587,0.6704621,-0.086 549,0.0620393,-0.1466394,-0.0427824,-0.431659,0.030019,-0.0618385,0.15 01487,-0.4965782,-0.0207807,-0.4437148,0.3214225,-0.5653012,0.3311119, -0.0350093,0.032206,0.2362862,-0.1315306,-0.1080334,-0.3653808,0.27380 44,0.2973714,-0.7035735,0.3075843,0.1016417,0.2125643,-0.6821254,0.019 0819,0.2671715,-0.2204003,-0.446466,0.192777,0.0204676,-0.1451775,-0.0 119994,0.0639567,0.0379897,-0.0620757,-0.0298711,0.2607851,0.1749289,0 .0616488,-0.0188601,0.0913494,0.2461076,-0.1395957,-0.0023673,-0.08702 4,0.2092143,0.0966455,-0.0305073,0.0068079,-0.0877284,0.2791433,0.0355 283,0.0030319,0.0922278,0.0965835,0.1479156,-0.1091903,0.0171301,-0.05 40895,0.2691666,0.0736655,0.03794,0.0203337,0.1642318,1.9672717,-0.507 2672,0.3416822,0.284726,0.9956486,0.5490225,-0.0608111,0.5505217,0.772 1391,-0.5405748,-0.0056451,0.0474736,-0.2546184,-0.5128368,-0.4159402, 0.1201172,-0.4126251,-0.4762855,-1.3386974,0.3780771,-0.3411643,-0.023 3771,-0.6470146,0.0073702,0.3620813,-0.191114,-0.3016995,-0.0436882,0. 0176963,0.0596225,0.1803021,0.0729542,-0.0397632,0.1956985,-0.0935259, -0.0669965,-0.4781837,0.0885351,0.0260514,-0.0692234,-0.3603912,0.0048 9,-0.0112353,-0.0180199,-0.3649239,0.2051547,-0.0637659,-0.0103719,-0. 1601574,0.2812983,0.0832507,-0.0180717,0.0412593,0.1759531,0.2561313,- 0.0184184,-0.0341712,0.1410453,0.0486634,-0.071991,-0.0247047,0.001989 1,0.1932338,0.336405,0.0895662,-0.0688335,-0.1164196,-0.0010508,0.0871 357,-0.0647006,-0.1574822,0.1895827,-0.4770332,-0.1284878,-0.0094279,- 0.0597256,-0.5430951,-0.0094216,-0.007502,0.0795845,-0.4502213,0.22830 62,0.1696084,-0.0042988,0.0254928,0.0992673,-0.0167177,-0.0140015,-0.0 680154,0.1801386,0.1256823,-0.0744796,0.0152703,0.022552,0.3479683,0.0 108675,0.0265119,0.0436148,0.1754548|Polar=119.0926858,-18.4017092,118 .7811413,-22.1121587,-4.470525,76.0531042|HyperPolar=-77.040038,-16.58 25339,-22.6468255,90.2753597,-207.0509268,-27.0837725,118.5042244,-72. 7816238,-135.323212,-6.3536538|PG=C01 [X(C8H8O2S1)]|NImag=1||0.3643740 2,-0.01562400,0.65680274,-0.22198214,-0.10269976,0.41610133,-0.1000840 6,-0.09400831,0.08182971,0.42359507,-0.09837344,-0.28785835,0.18052947 ,0.03470716,0.64492340,0.07467301,0.09761082,-0.16063309,-0.22096263,- 0.13365864,0.28184030,-0.01494037,0.03624687,0.01853719,-0.00815168,-0 .00205110,0.00272349,0.46741779,0.02664375,-0.00558561,-0.02580034,0.0 0218283,-0.00995266,0.00448961,0.01050271,0.50982445,0.02535042,-0.081 92370,-0.00714860,-0.00221587,0.01203072,-0.03897551,-0.32523494,0.056 99173,0.42383448,-0.09621750,0.03407043,0.02631057,0.01140530,0.013131 74,-0.03395551,-0.24866670,0.04456426,0.18017640,0.41937895,0.09323565 ,-0.25016892,-0.06778365,0.00358035,-0.07174087,0.04836271,0.01950697, -0.07877456,0.00759937,-0.04220675,0.57094622,0.01392904,-0.00224376,- 0.07600019,-0.00383896,0.00351683,0.03449819,0.21774964,-0.05145780,-0 .26310078,-0.29254017,-0.00970916,0.45917476,-0.13724321,0.01500103,0. 08622462,-0.00914437,-0.00837865,0.01828910,0.00105097,0.00111091,0.00 272998,-0.00903712,0.01079515,0.01368718,0.15297395,0.01349727,-0.0350 9854,-0.01301226,-0.01764865,-0.00266226,0.01930127,0.00071797,-0.0028 3234,-0.00016837,0.02306072,-0.01171020,-0.01810335,-0.01904374,0.0543 3792,0.08612305,-0.01121192,-0.12215838,0.02094955,0.00842243,-0.01386 920,0.00164576,-0.00003110,0.00212725,0.01236121,-0.01003279,-0.003733 08,-0.12134966,0.01071607,0.13914608,0.00589683,0.00580613,-0.00068683 ,0.00058505,0.00123671,0.00192136,-0.01483646,-0.01526592,0.02337898,- 0.06683314,-0.06328555,0.03088925,-0.00000287,0.00061920,-0.00053962,0 .07531127,-0.00495291,-0.03984861,0.00943472,0.00124130,-0.00181865,-0 .00105467,-0.00602967,0.00189772,0.00794752,-0.06169033,-0.14910296,0. 06550296,0.00020405,-0.00040189,-0.00025305,0.07046149,0.18847333,-0.0 0117458,0.00154300,0.00578229,0.00160874,-0.00132634,0.00233501,0.0203 0734,0.01706180,-0.01502583,0.03421740,0.06470149,-0.07784258,-0.00055 920,-0.00053949,0.00016274,-0.05762364,-0.08105392,0.08568051,0.002531 48,0.00034676,0.00492166,0.00018952,0.00016678,-0.00017847,-0.04482579 ,0.03693086,0.01010623,-0.00786169,0.01883645,0.01763078,-0.00043751,0 .00011346,-0.00034488,-0.00127518,0.00020523,-0.00055430,0.05063329,-0 .00039833,-0.00201111,-0.00066304,-0.00027641,0.00075643,-0.00120497,0 .03822676,-0.18504430,-0.06140572,0.00806712,-0.00616583,-0.01095342,0 .00013803,0.00006422,0.00001271,0.00038272,0.00098657,0.00010408,-0.03 978518,0.22911204,0.00547533,-0.00102465,0.00180858,-0.00004250,0.0006 2507,-0.00073549,0.01120953,-0.06028822,-0.06287168,0.01478906,-0.0220 1001,-0.01130781,-0.00010268,-0.00050936,-0.00030535,-0.00063317,-0.00 022936,-0.00135964,-0.03285418,0.07442869,0.06797623,0.00536860,-0.001 24362,-0.00145583,-0.05975321,0.05976092,0.01336687,0.00021271,-0.0005 7045,0.00169588,0.00388977,-0.00170183,0.00159504,-0.00041502,-0.00094 085,-0.00101666,-0.00001285,0.00003312,-0.00009824,-0.00034184,0.00027 559,-0.00023472,0.07474524,0.00465022,-0.03925003,0.00670796,0.0617994 5,-0.18502411,-0.02818120,0.00019498,0.00027564,-0.00032060,-0.0004855 8,-0.00073007,0.00237335,-0.00064306,-0.00017359,0.00036955,0.00007489 ,-0.00032674,0.00000391,-0.00011783,-0.00014616,-0.00016374,-0.0736698 1,0.23306417,-0.00276705,0.01927175,0.00265487,0.01308201,-0.03240802, -0.03764783,0.00050580,-0.00039451,0.00150165,0.00520302,0.00088018,0. 00098901,-0.00123901,0.00037076,-0.00109299,-0.00026314,0.00036684,0.0 0010162,-0.00042909,0.00013217,-0.00039234,-0.02500887,0.03197673,0.04 529475,0.00216967,0.01358854,-0.01214746,-0.00230506,-0.00490339,0.008 81531,-0.00422206,0.00408934,-0.00271522,0.00083180,-0.00331074,-0.000 09666,0.00180879,-0.00036248,-0.00076424,0.00088292,0.00107584,-0.0006 2697,-0.00058854,0.00093631,-0.00025426,0.00149412,-0.00380722,-0.0032 3238,0.55438515,-0.00127266,0.03206566,-0.00382149,0.01041114,-0.01302 660,0.03100260,0.01036640,-0.00812477,0.02553591,0.01472131,-0.0171048 4,-0.01631402,0.00067750,0.00009705,-0.00108184,0.00040673,0.00022564, 0.00030433,0.00111943,0.00126619,0.00169496,-0.00543186,-0.00428737,-0 .00959336,-0.26763109,0.34547667,-0.00112801,0.03303465,-0.03001583,0. 00281575,-0.01210780,0.00511593,0.00080952,0.00038739,0.01502395,0.008 97238,-0.01018302,-0.01078523,-0.00174762,0.00013530,-0.00177862,-0.00 056897,-0.00016909,-0.00063505,-0.00044273,0.00002777,-0.00025845,-0.0 0317982,-0.00757690,-0.00785083,-0.11094453,0.07578802,0.11016574,-0.0 0222504,0.03088230,-0.00402771,0.00854300,-0.00711715,0.02507138,0.002 61176,-0.00369993,0.02997635,0.02104586,-0.01836760,-0.02498272,-0.000 56951,-0.00008093,-0.00068847,-0.00117279,-0.00062337,-0.00066327,-0.0 0071036,0.00126044,0.00009169,-0.00125129,-0.00029035,-0.00147470,-0.1 0552327,0.13198873,0.02105236,0.10937883,0.00219306,-0.02941077,0.0018 7623,-0.00808559,0.00036063,-0.03345324,-0.00843366,0.00197862,-0.0286 7630,-0.01547168,0.01723428,0.02274843,-0.00048137,0.00002837,0.000984 85,0.00030535,-0.00011849,0.00011867,0.00064259,-0.00219718,-0.0002249 1,0.00117532,0.00050790,0.00127704,0.18626147,-0.30427500,-0.05929971, -0.15299056,0.32413302,-0.00240057,0.01554588,-0.00743431,0.00250085,- 0.01113090,0.01127042,0.00069497,-0.00051997,0.01173696,0.01024414,-0. 01038711,-0.02505105,-0.00026148,-0.00002157,-0.00006683,-0.00036273,- 0.00033446,-0.00019024,0.00018667,0.00059427,0.00014553,-0.00135269,0. 00014261,-0.00141180,0.03519022,-0.07117342,-0.03819619,-0.04170164,0. 09095457,0.05215309,-0.00249300,-0.00688741,-0.00025197,-0.01129123,0. 00017529,-0.01480183,0.00077925,0.00105709,-0.00274536,-0.00237646,0.0 0329614,0.00086809,-0.00120728,0.00015132,0.00098880,-0.00048934,-0.00 072169,0.00050244,0.00013345,-0.00078489,-0.00017227,-0.00041951,0.001 36338,0.00071107,-0.42527045,0.11157656,0.10231061,-0.01404523,-0.0056 2380,0.00686977,0.45520346,0.00103389,0.00043337,0.00027969,-0.0012474 4,0.00127105,-0.00038235,-0.00005883,-0.00024556,0.00105133,0.00078228 ,-0.00021744,0.00028989,-0.00021608,-0.00018995,-0.00005543,-0.0002581 0,-0.00004037,-0.00021332,-0.00017675,-0.00009511,-0.00019401,0.000851 04,-0.00059486,0.00034947,0.07799622,-0.02983771,-0.01853658,0.0256972 3,-0.01098333,-0.00841327,-0.10375732,0.04012367,-0.00204897,0.0042897 9,-0.00098423,-0.00468137,-0.00133280,0.00647155,0.00014495,-0.0009710 5,0.00233396,0.00098340,-0.00169221,-0.00172632,0.00125972,-0.00028185 ,-0.00028204,0.00026430,0.00027953,-0.00011304,0.00007067,0.00039053,0 .00019935,0.00046925,-0.00027002,-0.00030982,0.09435860,-0.02881537,-0 .03887649,0.00442956,0.00343418,0.00095952,-0.09444626,0.02561597,0.03 326736,-0.00510966,-0.00251069,0.00064795,-0.01703246,0.02555807,0.014 84297,-0.10279867,-0.08001496,0.02757544,-0.02491496,-0.01570962,0.025 32973,0.00013508,0.00002063,-0.00013496,0.00246095,0.00063025,0.004506 65,0.00496253,-0.00544602,0.00181525,-0.00197340,-0.00010020,0.0015336 9,-0.00309205,-0.00064679,-0.00122545,-0.01309172,0.00149605,-0.008768 51,-0.00018534,-0.00004800,-0.00029088,0.69137142,0.00022719,0.0011355 9,0.00023804,0.01726806,-0.00818386,-0.00909581,-0.07812359,-0.1807278 4,0.05022045,-0.01383868,0.00161668,0.01173491,0.00004419,0.00001159,0 .00005933,-0.00061945,-0.00045428,-0.00099515,-0.01562975,-0.03414536, 0.00580488,-0.00090873,0.00030065,-0.00052245,0.00109142,-0.00209978,0 .00151616,-0.00418250,0.00386464,-0.00329420,0.00087715,0.00008843,-0. 00073764,-0.04378666,0.56720126,0.00082974,0.00642404,-0.00375028,0.01 283239,-0.01533112,0.00148019,0.02106906,0.04479046,-0.07175258,0.0313 4561,0.01115932,-0.02101594,-0.00039196,0.00000209,-0.00003942,0.00465 727,-0.00031422,0.00181860,-0.00029120,-0.00289233,0.00655091,0.001483 05,0.00028523,0.00011966,-0.00075957,-0.00058004,-0.00062752,-0.004314 28,0.00007865,-0.00158490,0.00032918,-0.00003352,-0.00010696,-0.328181 73,0.03675923,0.35106135,0.00027854,0.00181235,-0.00018919,-0.00142248 ,0.00039526,0.00096221,-0.03969143,-0.01900887,0.02691451,0.00231417,- 0.00392045,-0.00089858,0.00001787,-0.00004442,-0.00011072,-0.00022068, 0.00035691,0.00005047,-0.00104562,-0.00068244,0.00001903,-0.00006863,- 0.00017977,-0.00001508,0.00125305,0.00042475,-0.00023565,-0.00107445,- 0.00088213,0.00051173,-0.00071166,0.00000258,0.00028521,-0.41986871,0. 07241805,0.21953175,0.63858129,0.00063416,-0.00334339,0.00028309,0.001 94673,-0.00201530,-0.00223443,-0.01918435,0.00223520,0.01059833,-0.003 76782,-0.00013348,0.00318159,-0.00003334,0.00008485,0.00010946,0.00006 863,0.00027690,0.00043081,-0.00098649,-0.00118553,0.00054700,0.0007369 9,-0.00005496,-0.00015105,-0.00017659,0.00021963,-0.00118143,0.0000236 2,0.00000631,0.00043089,-0.00034830,0.00014418,0.00042630,0.07036020,- 0.08108096,-0.04392846,-0.05298831,0.43924147,-0.00005204,-0.00190769, 0.00018752,0.00165134,-0.00015508,-0.00000051,0.02767605,0.01270138,-0 .01155977,-0.00143386,0.00268453,0.00208442,-0.00004328,0.00000178,-0. 00004408,-0.00004564,-0.00012043,-0.00016929,0.00032115,0.00032046,-0. 00018537,0.00001755,0.00007003,-0.00013083,-0.00037928,-0.00077778,-0. 00038605,-0.00066964,0.00082677,0.00023970,0.00024259,0.00006403,-0.00 009713,0.21870256,-0.04590178,-0.18963592,-0.30707236,0.04255228,0.314 38098,-0.00014006,0.00073858,-0.00014601,-0.00038530,0.00013148,0.0002 0172,-0.00254626,0.00013539,-0.00002654,0.00068866,-0.00032692,-0.0006 9011,-0.00001296,0.00000422,0.00004132,0.00009377,-0.00009859,0.000115 54,-0.00050301,-0.00054225,0.00044021,-0.00004102,0.00007084,0.0001243 0,-0.00036883,-0.00006194,0.00013021,0.00006056,0.00014031,-0.00024888 ,0.00026714,-0.00003683,-0.00010629,-0.01675917,0.02769150,0.01493003, -0.05551779,0.05523677,0.01054237,0.06858815,0.00005108,-0.00054865,-0 .00004235,-0.00021109,0.00006211,-0.00024885,0.00077003,0.00135718,-0. 00068989,-0.00065020,-0.00009306,0.00058022,0.00007710,-0.00001846,-0. 00002010,0.00000358,0.00019523,-0.00006278,-0.00032118,0.00026294,0.00 029839,0.00006005,-0.00005399,0.00000589,0.00073888,0.00052458,0.00005 793,-0.00040594,-0.00071713,-0.00021267,-0.00040794,-0.00010131,0.0001 4801,0.01366338,-0.00928093,-0.00810419,0.05785413,-0.19637789,-0.0404 4968,-0.07242103,0.22861577,-0.00002181,-0.00015240,-0.00008573,-0.000 29900,-0.00029541,-0.00054976,-0.00064252,-0.00024261,-0.00314079,-0.0 0008215,-0.00003920,0.00002863,0.00003694,0.00001336,0.00003724,0.0002 2272,0.00005588,0.00014944,0.00049972,0.00019418,0.00015887,0.00020172 ,0.00001601,0.00013919,0.00010327,0.00037749,0.00002478,-0.00000158,-0 .00026050,-0.00019341,-0.00017261,-0.00003179,0.00007204,0.01437157,-0 .01660483,-0.00267622,0.01049625,-0.03881863,-0.04887520,-0.03097844,0 .05062720,0.04188958,0.00008662,0.00012051,0.00012227,0.00025099,-0.00 015326,-0.00001243,0.00006546,0.00006518,0.00520046,-0.00022601,-0.000 43365,-0.00008526,-0.00004784,0.00001518,0.00003485,-0.00028769,-0.000 08566,-0.00005760,0.00000457,0.00012770,-0.00009796,-0.00002349,0.0000 5684,-0.00002974,-0.00062667,-0.00004854,0.00009678,0.00060346,0.00017 606,0.00009236,0.00032603,0.00001700,-0.00009171,-0.02687826,-0.018538 63,0.01921257,-0.10326690,-0.08165605,0.03444535,0.00614296,0.00061056 ,0.00157797,0.12624057,-0.00026162,0.00112477,-0.00004737,-0.00002566, -0.00031554,0.00059927,-0.00030904,-0.00078264,0.00056255,0.00093888,- 0.00037895,-0.00085140,-0.00003781,-0.00001187,-0.00002621,-0.00001896 ,-0.00013315,0.00005183,0.00002127,-0.00007364,-0.00004892,-0.00007671 ,0.00007481,-0.00002126,-0.00046218,-0.00040022,0.00023331,0.00018528, 0.00051459,-0.00005001,0.00034800,0.00001993,-0.00021961,-0.00496872,0 .00435261,0.00223606,-0.08372022,-0.13607880,0.04793690,-0.01046790,-0 .02344183,0.00521128,0.09818732,0.15530601,0.00016150,-0.00041235,0.00 022211,-0.00012803,0.00024317,-0.00024120,0.00503814,-0.00034930,0.005 13008,-0.00073894,0.00027658,0.00021120,0.00003136,-0.00000584,0.00000 668,-0.00040247,-0.00000103,-0.00037207,-0.00008601,0.00007518,-0.0000 6537,-0.00003950,-0.00004205,-0.00001552,0.00007067,0.00049991,0.00032 825,0.00059406,-0.00044502,0.00010071,-0.00013572,-0.00001604,0.000033 72,0.02068724,0.01107762,-0.00533002,0.03419543,0.04669076,-0.06130099 ,0.00126897,-0.00134147,0.00798418,-0.06013879,-0.05514567,0.05599934, -0.01948034,-0.02329544,0.02137711,-0.19691845,0.01731123,0.08556705,0 .01007706,-0.00910869,-0.00238068,-0.00554226,0.00197470,0.00314954,0. 00194750,0.00042799,0.00248652,-0.00006934,-0.00002175,0.00014131,-0.0 0106800,-0.00182889,0.00056763,-0.01914787,0.01167635,0.01243061,-0.02 053023,-0.00644405,-0.01809708,-0.00283466,-0.00037132,-0.00055226,0.0 0228595,-0.00061883,-0.00041064,-0.07840444,0.06304365,0.00948362,-0.0 1738041,0.02634433,0.01405269,0.00055102,0.00062931,0.00509269,-0.0021 8844,0.00050399,-0.00082226,0.55850735,-0.02248303,-0.00137824,0.01510 445,0.01651500,-0.05698659,-0.00371391,-0.00276763,-0.04238449,0.00130 045,-0.00192707,-0.00250419,-0.00012152,0.00090224,-0.00150358,0.00202 563,0.00014007,0.00008390,0.00000803,-0.00089263,-0.00095217,0.0011219 5,0.02207402,-0.00339212,-0.01165742,-0.00577776,-0.00102947,-0.002641 47,-0.00261025,-0.00060934,-0.00250391,0.00014356,0.00016921,-0.000478 10,0.04556060,-0.20441318,-0.02779293,0.03087108,-0.01577605,-0.018882 48,-0.00014238,-0.00058339,-0.00033637,0.00054954,0.00075062,-0.000317 78,0.16139702,0.80086308,0.02366369,0.02717329,-0.01933627,0.07059356, -0.01267163,-0.08864406,-0.00360840,0.00394965,0.01339022,0.00559986,- 0.00542375,-0.00788294,0.00387755,0.00206052,0.00225434,-0.00017939,-0 .00005211,-0.00031632,0.00155678,0.00107207,0.00061015,0.01247553,-0.0 0562369,-0.00149381,-0.00649422,-0.00337813,-0.00055965,-0.00275072,0. 00049615,-0.00298975,-0.00038745,0.00034715,-0.00099288,0.01002643,-0. 03978827,-0.07573448,0.01403467,-0.01607076,-0.00415398,0.00472359,-0. 00050964,0.00545975,-0.00081991,-0.00042534,-0.00280177,-0.19912606,-0 .04582476,0.25547315,-0.00273688,0.00584067,0.00055167,-0.03818249,-0. 02983349,0.02190703,-0.00174109,0.00035884,0.00288571,0.00265202,-0.00 249000,-0.00213629,0.00033707,-0.00046996,0.00023208,-0.00004087,0.000 05265,-0.00014362,0.00015616,0.00048354,-0.00003369,-0.00176482,-0.000 16176,0.00041690,-0.00004735,0.00003389,0.00195243,0.00009916,-0.00000 527,-0.00093882,-0.00068738,-0.00007787,-0.00036819,0.01108842,-0.0053 9797,-0.00436531,-0.00184359,0.00371334,0.00220641,-0.00010543,0.00016 732,-0.00028042,-0.00077701,0.00050707,0.00050667,-0.19317840,-0.21365 333,0.05395678,0.47326273,0.00117649,0.00286926,-0.00067802,-0.0265092 2,-0.00492938,0.01128927,0.00049182,-0.00280441,-0.00073164,0.00048486 ,-0.00111014,-0.00000812,-0.00005739,-0.00007696,-0.00017085,-0.000016 59,0.00022447,-0.00018832,-0.00044800,-0.00035433,0.00022852,0.0001085 4,-0.00040619,-0.00010608,0.00176914,0.00023357,0.00087501,0.00003823, -0.00054333,0.00023756,-0.00110954,0.00025037,0.00033070,-0.00196061,- 0.05518412,-0.00336179,-0.00227350,-0.00478959,0.00085052,-0.00019636, 0.00037460,0.00036184,0.00036037,-0.00103774,-0.00036789,-0.21354280,- 0.42226932,0.08471016,0.18180998,0.71639317,0.00168009,-0.00336629,0.0 0056084,0.02260692,0.01457736,-0.00465059,0.00156574,-0.00016403,-0.00 146667,-0.00159937,0.00172161,0.00160065,-0.00023279,0.00012259,-0.000 23455,-0.00006395,0.00000639,-0.00003702,-0.00018447,-0.00022825,-0.00 007227,0.00062120,0.00003600,-0.00063167,-0.00043411,0.00022060,-0.001 37706,-0.00020849,-0.00031530,0.00070419,0.00054022,-0.00023057,0.0001 4013,-0.00369806,-0.00112844,0.00743731,0.00167387,-0.00262293,-0.0000 6258,-0.00019466,-0.00012347,-0.00020679,0.00046112,-0.00019758,-0.000 45854,0.05374091,0.08422430,-0.07880388,-0.16220840,-0.05286345,0.2047 3900,-0.00007644,-0.00107353,0.00047004,0.00131168,-0.00115309,0.00253 957,0.00020774,0.00034299,-0.00050822,-0.00046645,0.00062321,0.0005291 9,-0.00022299,-0.00004832,0.00006339,-0.00000386,-0.00006219,0.0000421 1,0.00001261,-0.00007624,-0.00008835,0.00006553,0.00004714,0.00001084, -0.00037268,0.00034478,-0.00039783,0.00029563,-0.00009557,0.00037639,0 .00035707,-0.00006699,0.00008120,-0.00074495,-0.00091360,-0.00105908,- 0.00035129,-0.00009642,-0.00003153,0.00014264,-0.00035010,0.00008289,0 .00057489,-0.00011773,-0.00020369,-0.02381713,-0.01363886,0.01428130,- 0.18878429,-0.00154564,0.07307542,0.22187588,-0.00044919,0.00071151,0. 00007215,-0.00138765,-0.00204004,0.00045538,-0.00029914,-0.00004602,0. 00047815,0.00042393,-0.00027189,-0.00042436,0.00005770,-0.00004552,0.0 0007011,-0.00001079,-0.00004024,0.00001532,0.00002799,0.00004971,-0.00 001976,0.00005033,-0.00005342,-0.00006267,-0.00022240,-0.00014416,0.00 017741,0.00005729,0.00014487,-0.00017085,0.00007996,0.00000385,-0.0000 7443,-0.00059723,-0.00099542,0.00031321,-0.00012352,-0.00164362,0.0000 3630,0.00005577,0.00008030,-0.00007062,0.00045392,0.00028498,-0.000294 85,-0.02767660,-0.00551381,0.01277967,0.00034072,-0.03367613,0.0004517 1,0.01135618,0.04591303,-0.00049576,-0.00061087,0.00055447,0.00332396, 0.00024172,0.00547151,0.00011508,-0.00007697,-0.00004059,-0.00010105,0 .00020536,0.00026360,-0.00035647,-0.00019341,-0.00030514,0.00001825,0. 00001051,0.00001093,-0.00008207,0.00001713,-0.00004473,0.00003056,-0.0 0008847,-0.00003257,0.00074547,0.00032279,0.00067517,0.00026061,-0.000 28962,-0.00003822,-0.00027105,0.00007901,0.00009322,-0.00131226,0.0006 2984,-0.00280922,0.00009461,-0.00032825,-0.00005615,0.00014038,0.00015 915,0.00024446,-0.00009687,0.00012145,0.00033604,0.01312541,0.00685000 ,-0.00026594,0.07339302,0.00107066,-0.07730766,-0.09901301,-0.00404870 ,0.07023482,0.00004074,0.00019373,-0.00010622,-0.00120902,-0.00061206, -0.00096512,-0.00000194,-0.00031573,-0.00015881,-0.00006152,-0.0000985 5,-0.00009168,0.00006906,0.00001107,0.00002229,0.00001406,0.00002543,0 .00000893,0.00003360,-0.00007730,0.00010586,-0.00056318,-0.00047851,0. 00044041,0.00011844,-0.00053670,-0.00017466,-0.00014099,0.00005251,-0. 00008037,-0.00017376,0.00018304,0.00009717,0.00083654,-0.00072250,0.00 365781,0.00001794,0.00017316,-0.00012977,-0.00015461,0.00014215,-0.000 20671,0.00002652,-0.00022536,0.00014071,0.00719043,-0.01425960,-0.0014 2436,-0.05770593,0.06142037,0.01285881,-0.01000359,0.01786249,0.010481 07,0.06166724,0.00047257,-0.00064385,0.00002234,-0.00025009,-0.0008186 4,0.00011715,0.00023294,-0.00026290,-0.00040219,-0.00020912,0.00041101 ,0.00026011,-0.00011620,0.00010157,0.00011305,-0.00002984,-0.00007827, 0.00003622,-0.00005254,-0.00012720,-0.00003647,-0.00058220,0.00027059, 0.00028660,-0.00089676,0.00022022,-0.00053648,0.00023738,0.00008243,0. 00030587,0.00057358,-0.00019914,-0.00004230,-0.00150035,-0.00200460,0. 00029074,-0.00031158,0.00027083,0.00014998,0.00008888,-0.00025616,-0.0 0000526,0.00017584,0.00022573,-0.00012373,-0.00040072,-0.04257129,-0.0 0281924,0.05878204,-0.19316371,-0.04012128,0.00652398,-0.00271803,-0.0 0407132,-0.06273777,0.24126176,0.00018528,0.00066205,-0.00032534,-0.00 162646,0.00023045,-0.00253417,-0.00030639,-0.00007586,0.00000456,0.000 24873,-0.00033109,-0.00040520,0.00014785,0.00011187,0.00017541,0.00001 720,-0.00002209,0.00002023,0.00015379,-0.00002130,0.00014881,0.0004296 6,0.00028536,0.00020923,-0.00043799,-0.00021073,0.00001345,0.00000727, 0.00016891,-0.00015389,0.00002420,0.00003004,-0.00008262,0.00357158,0. 00002723,0.00659515,-0.00024830,0.00008555,-0.00023475,-0.00026755,-0. 00007191,-0.00045990,0.00018675,0.00008117,0.00023338,0.00017458,0.003 63533,0.00678657,0.01246556,-0.04147764,-0.04987251,0.00974933,-0.0096 8308,0.00301618,-0.02447499,0.04657567,0.03686572||-0.00001779,0.00004 093,0.00000282,-0.00864954,-0.00482076,-0.01418025,-0.00234904,0.00109 596,-0.00249178,0.00000151,-0.00002534,-0.00002680,0.00000849,-0.00000 978,-0.00000152,-0.00000700,0.00001351,-0.00000608,0.00001135,-0.00001 927,-0.00000375,-0.00000509,0.00001050,-0.00000152,0.00872641,0.004812 04,0.01417631,0.00233520,-0.00108121,0.00252178,-0.00005236,-0.0000091 6,-0.00000134,0.00000402,-0.00001384,0.00001486,0.00000229,0.00000062, -0.00000466,0.00000060,-0.00000325,0.00000219,-0.00000074,0.00000174,- 0.00000232,-0.00000364,0.00001010,0.00000204,-0.00000233,-0.00000669,- 0.00000301,-0.00000065,0.00000035,0.00000142,-0.00000168,0.00000355,0. 00000163|||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:34:22 2018.